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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 1 |  0EC CHEMBL1226 ZINC000000203311 |
1 | C14 H19 N5 O2 | InChI=1S/C14H19N5O2/c1-20 -11-7-9-10(8-12(11)21-2)1 7-14(18-13(9)15)19-5-3-16 -4-6-19/h7-8,16H,3-6H2,1- 2H3,(H2,15,17,18); APKHJGDGWQDBGM-UHFFFAOYSA-N |
n1c(N)c3c(nc1N2CCNCC2)cc(OC)c(OC)c3; COc 1cc2nc(nc(N)c2cc1OC)N3CCNCC3; COc1cc2c(c c1OC)nc(nc2N)N3CCNCC3 |
6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine |
| 2 |  13T ZINC000095628103 |
1 | C32 H50 O10 | InChI=1S/C32H50O10/c1-10- 11-17(3)30-32(8,42-30)29( 38)22-15-41-31(39)27(37)2 8(40-9)21(7)26(36)20(6)24 (34)19(5)14-18(4)23(33)13 -12-16(2)25(22)35/h10-11, 14,16-18,20-22,24,27-30,3 4,37-38H,12-13,15H2,1-9H3 /b11-10-,19-14+/t16-,17+, 18+,20-,21-,22+,24+,27-,2 8+,29+,30-,32-/m1/s1; YTOSLGBJMGPGPA-AYJAMTIUSA-N |
C\C=C/[C@H](C)[C@@H]1[C@@](O1)(C)[C@H]([ C@H]2COC(=O)[C@@H]([C@H]([C@@H](C(=O)[C@ @H]([C@H](/C(=C/[C@@H](C(=O)CC[C@H](C2=O )C)C)/C)O)C)C)OC)O)O; CO[CH]1[CH](C)C(=O )[CH](C)[CH](O)C(=C[CH](C)C(=O)CC[CH](C) C(=O)[CH](COC(=O)[CH]1O)[CH](O)[C]2(C)O[ CH]2[CH](C)C=CC)C; CC=CC(C)C1C(O1)(C)C(C 2COC(=O)C(C(C(C(=O)C(C(C(=CC(C(=O)CCC(C2 =O)C)C)C)O)C)C)OC)O)O; CO[C@H]1[C@H](C)C (=O)[C@H](C)[C@@H](O)\C(=C\[C@H](C)C(=O) CC[C@@H](C)C(=O)[C@H](COC(=O)[C@@H]1O)[C @H](O)[C@@]2(C)O[C@@H]2[C@@H](C)\C=C/C)C ; O=C1C(C)CCC(=O)C(C=C(C)C(O)C(C(=O)C(C) C(OC)C(O)C(=O)OCC1C(O)C2(OC2C(/C=C\C)C)C )C)C |
13-DEOXYTEDANOLIDE |
| 3 |  141 CHEMBL859 DB05262 ZINC000084462581 |
1 | C5 H4 N4 O2 | InChI=1S/C5H4N4O2/c10-4-2 -1-6-9-3(2)7-5(11)8-4/h1H ,(H3,6,7,8,9,10,11); HXNFUBHNUDHIGC-UHFFFAOYSA-N |
O=C1N=C2C(C(=O)N1)=CNN2; C1=C2C(=NC(=O)N C2=O)NN1; O=C1NC(=O)C2=CNNC2=N1 |
Oxypurinol; Alloxanthine |
| 4 |  1F2 CHEMBL2338711 ZINC000095591973 |
1 | C41 H64 N4 O11 | InChI=1S/C41H64N4O11/c1-1 2-30-41(8)34(43-38(49)56- 41)24(4)31(46)22(2)20-40( 7,51-11)35(55-37-32(47)29 (44(9)10)19-23(3)52-37)25 (5)33(26(6)36(48)53-30)54 -39(50)45-18-14-16-28(45) 27-15-13-17-42-21-27/h13, 15,17,21-26,28-30,32-35,3 7,47H,12,14,16,18-20H2,1- 11H3,(H,43,49)/t22-,23-,2 4+,25+,26-,28-,29+,30-,32 -,33+,34-,35-,37+,40-,41- /m1/s1; QMAYKVIDQIRQBR-XPYOOJRRSA-N |
O=C4OC5(C(OC(=O)C(C(OC(=O)N2C(c1cccnc1)C CC2)C(C(OC3OC(C)CC(N(C)C)C3O)C(OC)(C)CC( C(=O)C(C)C5N4)C)C)C)CC)C; CC[CH]1OC(=O)[ CH](C)[CH](OC(=O)N2CCC[CH]2c3cccnc3)[CH] (C)[CH](O[CH]4O[CH](C)C[CH]([CH]4O)N(C)C )[C](C)(C[CH](C)C(=O)[CH](C)[CH]5NC(=O)O [C]15C)OC; CC[C@@H]1[C@@]2([C@@H]([C@H]( C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([ C@H](C(=O)O1)C)OC(=O)N3CCC[C@@H]3c4cccnc 4)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C) C)O)(C)OC)C)C)NC(=O)O2)C; CC[C@H]1OC(=O) [C@H](C)[C@@H](OC(=O)N2CCC[C@@H]2c3cccnc 3)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H ]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)C(=O) [C@H](C)[C@H]5NC(=O)O[C@]15C)OC; CCC1C2( C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)N3 CCCC3c4cccnc4)C)OC5C(C(CC(O5)C)N(C)C)O)( C)OC)C)C)NC(=O)O2)C |
(3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate |
| 5 |  1F3 ZINC000263621345 |
1 | C44 H66 N4 O12 | InChI=1S/C44H66N4O12/c1-1 3-33-44(9)37(46-41(53)60- 44)25(4)34(50)23(2)22-43( 8,55-12)38(59-40-35(51)32 (47(10)11)21-24(3)56-40)2 6(5)36(27(6)39(52)57-33)5 8-42(54)48-20-14-15-31(48 )29-16-18-30(19-17-29)45- 28(7)49/h14,16-20,23-27,3 1-33,35-38,40,51H,13,15,2 1-22H2,1-12H3,(H,45,49)(H ,46,53)/t23-,24-,25+,26+, 27-,31-,32+,33-,35-,36+,3 7-,38-,40+,43-,44-/m1/s1; ZKTKUJCCBJLCJA-RDDSPYQVSA-N |
CC[CH]1OC(=O)[CH](C)[CH](OC(=O)N2C=CC[CH ]2c3ccc(NC(C)=O)cc3)[CH](C)[CH](O[CH]4O[ CH](C)C[CH]([CH]4O)N(C)C)[C](C)(C[CH](C) C(=O)[CH](C)[CH]5NC(=O)O[C]15C)OC; O=C(N c1ccc(cc1)C2N(C=CC2)C(=O)OC4C(C(OC3OC(C) CC(N(C)C)C3O)C(OC)(C)CC(C(=O)C(C)C5NC(=O )OC5(C(OC(=O)C4C)CC)C)C)C)C; CCC1C2(C(C( C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)N3C=CC C3c4ccc(cc4)NC(=O)C)C)OC5C(C(CC(O5)C)N(C )C)O)(C)OC)C)C)NC(=O)O2)C; CC[C@H]1OC(=O )[C@H](C)[C@@H](OC(=O)N2C=CC[C@@H]2c3ccc (NC(C)=O)cc3)[C@H](C)[C@@H](O[C@@H]4O[C@ H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@ @H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]15C) OC; CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C @@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C( =O)O1)C)OC(=O)N3C=CC[C@@H]3c4ccc(cc4)NC( =O)C)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N (C)C)O)(C)OC)C)C)NC(=O)O2)C |
(3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-[4-(acetylamino)phenyl]-2,3-dihydro-1H-pyrrole-1-carboxylate |
| 6 |  1F4 ZINC000263621120 |
1 | C43 H68 N4 O11 | InChI=1S/C43H68N4O11/c1-1 4-31-43(10)35(45-39(51)58 -43)25(4)32(48)23(2)19-42 (9,53-13)36(57-38-33(49)2 9(46(11)12)18-24(3)54-38) 26(5)34(27(6)37(50)55-31) 56-40(52)47-22-41(7,8)20- 30(47)28-16-15-17-44-21-2 8/h15-17,21,23-27,29-31,3 3-36,38,49H,14,18-20,22H2 ,1-13H3,(H,45,51)/t23-,24 -,25-,26+,27-,29+,30-,31- ,33-,34+,35-,36-,38+,42-, 43-/m1/s1; VHVKUBLHTMYUJJ-KYRVNRAPSA-N |
O=C4OC5(C(OC(=O)C(C(OC(=O)N2C(c1cccnc1)C C(C)(C)C2)C(C(OC3OC(C)CC(N(C)C)C3O)C(OC) (C)CC(C(=O)C(C)C5N4)C)C)C)CC)C; CCC1C2(C (C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)N3C C(CC3c4cccnc4)(C)C)C)OC5C(C(CC(O5)C)N(C) C)O)(C)OC)C)C)NC(=O)O2)C; CC[CH]1OC(=O)[ CH](C)[CH](OC(=O)N2CC(C)(C)C[CH]2c3cccnc 3)[CH](C)[CH](O[CH]4O[CH](C)C[CH]([CH]4O )N(C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH]5N C(=O)O[C]15C)OC; CC[C@@H]1[C@@]2([C@@H]( [C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([ C@@H]([C@H](C(=O)O1)C)OC(=O)N3CC(C[C@@H] 3c4cccnc4)(C)C)C)O[C@H]5[C@@H]([C@H](C[C @H](O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C; C C[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C )(C)C[C@@H]2c3cccnc3)[C@H](C)[C@@H](O[C@ @H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@] (C)(C[C@@H](C)C(=O)[C@@H](C)[C@H]5NC(=O) O[C@]15C)OC |
(3aS,4R,7R,8S,9S,10R,11R,13R,15S,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1-carboxylate |
| 7 |  1GC CHEMBL1162300 ZINC000040953629 |
2 | C11 H18 N5 O12 P3 | InChI=1S/C11H18N5O12P3/c1 2-11-14-9-8(10(18)15-11)1 3-3-16(9)7-1-5(17)6(27-7) 2-26-29(19,20)4-30(21,22) 28-31(23,24)25/h3,5-7,17H ,1-2,4H2,(H,19,20)(H,21,2 2)(H2,23,24,25)(H3,12,14, 15,18)/t5-,6+,7+/m0/s1; JTBKCZGNQPBEJY-RRKCRQDMSA-N |
c1nc2c(n1C3CC(C(O3)COP(=O)(CP(=O)(O)OP(= O)(O)O)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H]3C [C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O) OP(=O)(O)O)O)O)N=C(NC2=O)N; O=P(O)(O)OP( =O)(O)CP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1= O)CC3O; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH]( O)[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O) =O)O3; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H] (O)[C@@H](CO[P](O)(=O)C[P](O)(=O)O[P](O) (O)=O)O3 |
2'-deoxy-5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]guanosine |
| 8 |  1PE CHEMBL1229766 ZINC000004283769 |
23 | C10 H22 O6 | InChI=1S/C10H22O6/c11-1-3 -13-5-7-15-9-10-16-8-6-14 -4-2-12/h11-12H,1-10H2; JLFNLZLINWHATN-UHFFFAOYSA-N |
C(COCCOCCOCCOCCO)O; OCCOCCOCCOCCOCCO; O( CCO)CCOCCOCCOCCO |
PENTAETHYLENE GLYCOL; PEG400 |
| 9 |  1RP ZINC000098208017 |
1 | C10 H13 F N3 O9 P | InChI=1S/C10H13FN3O9P/c11 -4-1-14(9(18)5(13-4)8(12) 17)10-7(16)6(15)3(23-10)2 -22-24(19,20)21/h1,3,6-7, 10,15-16H,2H2,(H2,12,17)( H2,19,20,21)/t3-,6-,7-,10 -/m1/s1; RWCWUNIDADUVEZ-KAFVXXCXSA-N |
NC(=O)C1=NC(=CN([C@@H]2O[C@H](CO[P](O)(O )=O)[C@@H](O)[C@H]2O)C1=O)F; O=P(O)(O)OC C2OC(N1C(=O)C(=NC(F)=C1)C(=O)N)C(O)C2O; C1=C(N=C(C(=O)N1C2C(C(C(O2)COP(=O)(O)O)O )O)C(=O)N)F; C1=C(N=C(C(=O)N1[C@H]2[C@@H ]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N )F; NC(=O)C1=NC(=CN([CH]2O[CH](CO[P](O)( O)=O)[CH](O)[CH]2O)C1=O)F |
6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydropyrazine-2-carboxamide |
| 10 |  1TU ZINC000098208026 |
3 | C12 H12 F2 N2 O2 | InChI=1S/C12H12F2N2O2/c1- 6-15-10(12(18)16(6)2)5-7- 3-8(13)11(17)9(14)4-7/h3- 4,17-18H,5H2,1-2H3; MSZRPLCUVKFQJC-UHFFFAOYSA-N |
Cc1nc(c(n1C)O)Cc2cc(c(c(c2)F)O)F; Cn1c(C )nc(Cc2cc(F)c(O)c(F)c2)c1O; Fc1cc(cc(F)c 1O)Cc2nc(n(c2O)C)C |
4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidazol-5-ol |
| 11 |  218 CHEMBL1229798 ZINC000000902189 |
1 | C14 H19 N4 O | InChI=1S/C14H19N4O/c1-10- 12(5-7-19)4-3-6-18(10)9-1 3-8-16-11(2)17-14(13)15/h 3-4,6,8,19H,5,7,9H2,1-2H3 ,(H2,15,16,17)/q+1; PZWYDZMWPANLMB-UHFFFAOYSA-N |
Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1; Cc1c(c cc[n+]1Cc2cnc(nc2N)C)CCO; n1c(N)c(cnc1C) C[n+]2cccc(c2C)CCO |
1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXYETHYL)-2-METHYLPYRIDINIUM |
| 12 |  29G |
1 | C6 H6 N6 | InChI=1S/C6H6N6/c7-4-3-1- 9-2-10-5(3)12-6(8)11-4/h1 -2H,(H4,7,8,9,10,11,12); CEXXKZCAMOMPLI-UHFFFAOYSA-N |
n1cc2c(nc1)nc(nc2N)N; Nc1nc(N)c2cncnc2n1 ; c1c2c(nc(nc2ncn1)N)N |
pyrimido[4,5-d]pyrimidine-2,4-diamine |
| 13 |  29H |
1 | C6 H5 N5 O | InChI=1S/C6H5N5O/c7-6-10- 4-3(5(12)11-6)1-8-2-9-4/h 1-2H,(H3,7,8,9,10,11,12); HHOGMIYMABYION-UHFFFAOYSA-N |
NC1=Nc2ncncc2C(=O)N1; O=C1c2cncnc2N=C(N) N1; c1c2c(ncn1)N=C(NC2=O)N |
2-aminopyrimido[4,5-d]pyrimidin-4(3H)-one |
| 14 |  2AE CHEMBL43175 ZINC000000152578 |
1 | C7 H8 N2 O | InChI=1S/C7H8N2O/c8-6-4-2 -1-3-5(6)7(9)10/h1-4H,8H2 ,(H2,9,10); PXBFMLJZNCDSMP-UHFFFAOYSA-N |
NC(=O)c1ccccc1N; O=C(c1ccccc1N)N; c1ccc( c(c1)C(=O)N)N |
2-AMINO-BENZAMIDE |
| 15 |  2BA CHEMBL1229884 ZINC000058661162 |
33 | C20 H24 N10 O12 P2 | InChI=1S/C20H24N10O12P2/c 21-15-9-17(25-3-23-15)29( 5-27-9)19-11(31)13-7(39-1 9)1-37-43(33,34)42-14-8(2 -38-44(35,36)41-13)40-20( 12(14)32)30-6-28-10-16(22 )24-4-26-18(10)30/h3-8,11 -14,19-20,31-32H,1-2H2,(H ,33,34)(H,35,36)(H2,21,23 ,25)(H2,22,24,26)/t7-,8-, 11-,12-,13-,14-,19-,20-/m 1/s1; PDXMFTWFFKBFIN-XPWFQUROSA-N |
c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5 C(COP(=O)(O4)O)OC(C5O)n6cnc7c6ncnc7N)O)O )N; Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)( =O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O [CH]4[CH]3O)n6cnc7c(N)ncnc67; c1nc(c2c(n 1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P @](=O)(O[C@@H]5[C@@H](CO[P@](=O)(O4)O)O[ C@H]([C@@H]5O)n6cnc7c6ncnc7N)O)O)N; Nc1n cnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O) O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P@](O) (=O)O[C@H]4[C@H]3O)n6cnc7c(N)ncnc67; O=P 5(OCC7OC(n1c2ncnc(N)c2nc1)C(O)C7OP(=O)(O )OCC6OC(n3c4ncnc(N)c4nc3)C(O)C6O5)O |
(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide; bis-(3',5')-cyclic-dimeric-Adenosine-monophosphate |
| 16 |  2BP CHEMBL388594 ZINC000018544062 |
1 | C5 H5 N5 | InChI=1S/C5H5N5/c6-5-7-1- 3-4(10-5)9-2-8-3/h1-2H,(H 3,6,7,8,9,10); MWBWWFOAEOYUST-UHFFFAOYSA-N |
n1cc2ncnc2nc1N; c1c2c([nH]cn2)nc(n1)N; N c1ncc2nc[nH]c2n1 |
9H-purin-2-amine; 2-AMINOPURINE |
| 17 |  2HP DB02831 |
2 | H2 O4 P | InChI=1S/H3O4P/c1-5(2,3)4 /h(H3,1,2,3,4)/p-1; NBIIXXVUZAFLBC-UHFFFAOYSA-M |
OP(=O)(O)[O-]; [O-]P(=O)(O)O; O[P](O)([O -])=O |
DIHYDROGENPHOSPHATE ION |
| 18 |  2KH ZINC000098208190 |
1 | C9 H16 N3 O14 P3 | InChI=1S/C9H16N3O14P3/c13 -5-1-2-12(9(16)10-5)8-7(1 5)6(14)4(25-8)3-24-27(17, 18)11-28(19,20)26-29(21,2 2)23/h1-2,4,6-8,14-15H,3H 2,(H,10,13,16)(H2,21,22,2 3)(H3,11,17,18,19,20)/t4- ,6-,7-,8-/m1/s1; OZIBFYOFLVBDIY-XVFCMESISA-N |
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@ H](O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)O; O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(= O)NC(=O)C=C1)C(O)C2O; O[CH]1[CH](O)[CH]( O[CH]1CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)= O)N2C=CC(=O)NC2=O; O[C@H]1[C@@H](O)[C@@H ](O[C@@H]1CO[P](O)(=O)N[P](O)(=O)O[P](O) (O)=O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O) C2C(C(C(O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O )O)O |
5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine |
| 19 |  2QB |
2 | C6 H8 N6 | InChI=1S/C6H8N6/c1-4-9-2- 5(3-10-12-8)6(7)11-4/h2H, 3H2,1H3,(H2,7,9,11); HRZOZFYDZBEQQQ-UHFFFAOYSA-N |
Cc1ncc(CN=[N+]=[N-])c(N)n1; Cc1ncc(c(n1) N)CN=[N+]=[N-]; [N-]=[N+]=N/Cc1cnc(nc1N) C |
5-(azidomethyl)-2-methylpyrimidin-4-amine |
| 20 |  2QC CHEMBL3775458 ZINC000000158841 |
1 | C9 H9 N3 S | InChI=1S/C9H9N3S/c10-5-7- 1-3-8(4-2-7)9-6-13-12-11- 9/h1-4,6H,5,10H2; FWSCINFUBQNPJM-UHFFFAOYSA-N |
c1cc(ccc1CN)c2csnn2; NCc1ccc(cc1)c2csnn2 ; n1nscc1c2ccc(cc2)CN |
1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine |
| 21 |  2TB |
1 | C6 H16 N2 O3 | InChI=1S/C6H14N2O3/c7-2-1 -3(8)5(10)6(11)4(2)9/h2-6 ,9-11H,1,7-8H2/p+2/t2-,3+ ,4+,5-,6-; DTFAJAKTSMLKAT-JDCCYXBGSA-P |
[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H ](O)[C@H]1O; C1C(C(C(C(C1[NH3+])O)O)O)[N H3+]; C1[C@H]([C@@H](C([C@@H]([C@H]1[NH3 +])O)O)O)[NH3+]; [NH3+][CH]1C[CH]([NH3+] )[CH](O)[CH](O)[CH]1O; OC1C([NH3+])CC(C( O)C1O)[NH3+] |
1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHEXANE |
| 22 |  2ZY ZINC000098208365 |
5 | C13 H9 F5 N2 O2 | InChI=1S/C13H9F5N2O2/c1-6 -19-10(12(22)20(6)5-13(16 ,17)18)4-7-2-8(14)11(21)9 (15)3-7/h2-4,21H,5H2,1H3/ b10-4-; AWYCLBWNRONMQC-WMZJFQQLSA-N |
O=C1C(\N=C(N1CC(F)(F)F)C)=C\c2cc(F)c(O)c (F)c2; CC1=N/C(=C\c2cc(c(c(c2)F)O)F)/C(= O)N1CC(F)(F)F; CC1=NC(=Cc2cc(F)c(O)c(F)c 2)C(=O)N1CC(F)(F)F; CC1=NC(=C/c2cc(F)c(O )c(F)c2)\C(=O)N1CC(F)(F)F; CC1=NC(=Cc2cc (c(c(c2)F)O)F)C(=O)N1CC(F)(F)F |
(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2-methyl-3-(2,2,2-trifluoroethyl)-3,5-dihydro-4H-imidazol-4-one |
| 23 |  2ZZ ZINC000098208366 |
1 | C12 H11 Br N2 O | InChI=1S/C12H11BrN2O/c1-8 -14-11(12(16)15(8)2)7-9-4 -3-5-10(13)6-9/h3-7H,1-2H 3/b11-7-; GMGJCAXSTZCSRA-XFFZJAGNSA-N |
CC1=NC(=Cc2cccc(c2)Br)C(=O)N1C; CN1C(=NC (=Cc2cccc(Br)c2)C1=O)C; CC1=N/C(=C\c2ccc c(c2)Br)/C(=O)N1C; O=C1C(\N=C(N1C)C)=C\c 2cccc(Br)c2; CN1C(=NC(=C/c2cccc(Br)c2)\C 1=O)C |
(5Z)-5-(3-bromobenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one |
| 24 |  34G ZINC000000898523 |
3 | C29 H40 N2 O4 | InChI=1S/C29H40N2O4/c1-6- 18-17-31-10-8-20-14-27(33 -3)29(35-5)16-23(20)25(31 )12-21(18)11-24-22-15-28( 34-4)26(32-2)13-19(22)7-9 -30-24/h13-16,18,21,24-25 ,30H,6-12,17H2,1-5H3/t18- ,21-,24+,25-/m1/s1; AUVVAXYIELKVAI-TXQMCKRASA-N |
CC[C@@H]1CN2CCc3cc(c(cc3[C@H]2C[C@H]1C[C @H]4c5cc(c(cc5CCN4)OC)OC)OC)OC; CCC1CN2C Cc3cc(c(cc3C2CC1CC4c5cc(c(cc5CCN4)OC)OC) OC)OC; CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2 C[CH]1C[CH]4NCCc5cc(OC)c(OC)cc45; O(c1cc 2c(cc1OC)C(NCC2)CC5CC4c3c(cc(OC)c(OC)c3) CCN4CC5CC)C; CC[C@@H]1CN2CCc3cc(OC)c(OC) cc3[C@H]2C[C@H]1C[C@@H]4NCCc5cc(OC)c(OC) cc45 |
emetine; (3beta,14beta)-6',7',10,11-tetramethoxyemetan |
| 25 |  38E ZINC000098208407 |
4 | C12 H10 F2 N2 O2 | InChI=1S/C12H10F2N2O2/c1- 6-15-10(12(18)16(6)2)5-7- 3-8(13)11(17)9(14)4-7/h3- 5,17H,1-2H3/b10-5-; ZDDIJYXDUBFLID-YHYXMXQVSA-N |
O=C1C(\N=C(N1C)C)=C\c2cc(F)c(O)c(F)c2; C N1C(=NC(=Cc2cc(F)c(O)c(F)c2)C1=O)C; CC1= NC(=Cc2cc(c(c(c2)F)O)F)C(=O)N1C; CC1=N/C (=C\c2cc(c(c(c2)F)O)F)/C(=O)N1C; CN1C(=N C(=C/c2cc(F)c(O)c(F)c2)\C1=O)C |
(5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one |
| 26 |  3AB CHEMBL81977 ZINC000000157165 |
1 | C7 H8 N2 O | InChI=1S/C7H8N2O/c8-6-3-1 -2-5(4-6)7(9)10/h1-4H,8H2 ,(H2,9,10); GSCPDZHWVNUUFI-UHFFFAOYSA-N |
c1cc(cc(c1)N)C(=O)N; NC(=O)c1cccc(N)c1; O=C(c1cc(N)ccc1)N |
3-aminobenzamide |
| 27 |  3AD CHEMBL305686 DB12156 ZINC000001319796 |
4 | C10 H13 N5 O3 | InChI=1S/C10H13N5O3/c11-8 -7-9(13-3-12-8)15(4-14-7) 10-6(17)1-5(2-16)18-10/h3 -6,10,16-17H,1-2H2,(H2,11 ,12,13)/t5-,6+,10+/m0/s1; OFEZSBMBBKLLBJ-BAJZRUMYSA-N |
c1nc(c2c(n1)n(cn2)C3C(CC(O3)CO)O)N; n2c1 c(ncnc1n(c2)C3OC(CC3O)CO)N; Nc1ncnc2n(cn c12)[CH]3O[CH](CO)C[CH]3O; Nc1ncnc2n(cnc 12)[C@@H]3O[C@H](CO)C[C@H]3O; c1nc(c2c(n 1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CO)O)N |
3'-DEOXYADENOSINE |
| 28 |  3AT CHEMBL480329 DB01860 ZINC000013540909 |
1 | C10 H16 N5 O12 P3 | InChI=1S/C10H16N5O12P3/c1 1-8-7-9(13-3-12-8)15(4-14 -7)10-6(16)1-5(25-10)2-24 -29(20,21)27-30(22,23)26- 28(17,18)19/h3-6,10,16H,1 -2H2,(H,20,21)(H,22,23)(H 2,11,12,13)(H2,17,18,19)/ t5-,6+,10+/m0/s1; NLIHPCYXRYQPSD-BAJZRUMYSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O [P](O)(=O)O[P](O)(O)=O)C[CH]3O; O=P(O)(O )OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12 )N)C(O)C3; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H ](C[C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP (=O)(O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C @H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O) C[C@H]3O; c1nc(c2c(n1)n(cn2)C3C(CC(O3)CO P(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N |
3'-DEOXYADENOSINE-5'-TRIPHOSPHATE; CORDYCEPIN TRIPHOSPHATE |
| 29 |  3AW CHEMBL1738722 ZINC000001555389 |
1 | C4 H7 N5 | InChI=1S/C4H7N5/c1-2-7-3( 5)9-4(6)8-2/h1H3,(H4,5,6, 7,8,9); NJYZCEFQAIUHSD-UHFFFAOYSA-N |
n1c(nc(nc1C)N)N; Cc1nc(N)nc(N)n1; Cc1nc( nc(n1)N)N |
6-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE; ACETOGUANAMINE |
| 30 |  3AY CHEMBL571518 ZINC000001511101 |
1 | C4 H7 N5 | InChI=1S/C4H7N5/c5-2-1-3( 6)9-4(7)8-2/h1H,(H6,5,6,7 ,8,9); JTTIOYHBNXDJOD-UHFFFAOYSA-N |
c1c(nc(nc1N)N)N; n1c(N)cc(nc1N)N; Nc1cc( N)nc(N)n1 |
PYRIMIDINE-2,4,6-TRIAMINE |
| 31 |  3CO |
3 | Co | InChI=1S/Co/q+3; JAWGVVJVYSANRY-UHFFFAOYSA-N |
[Co+3] | COBALT (III) ION |
| 32 |  3H3 ZINC000263620869 |
7 | C26 H35 N O6 | InChI=1S/C26H35NO6/c1-17- 10-8-6-4-5-7-9-11-25(32)3 3-26(17)19(3)12-18(2)22(2 9)16-21(28)13-20-14-23(30 )27-24(31)15-20/h4,6,8-12 ,17-18,20-21,26,28H,5,7,1 3-16H2,1-3H3,(H,27,30,31) /b6-4-,10-8+,11-9+,19-12+ /t17-,18-,21+,26+/m0/s1; OYOKHBHOTQDIPM-UGGBQLGDSA-N |
C[C@H]1/C=C/C=C\CC/C=C/C(=O)O[C@H]1/C(=C /[C@H](C)C(=O)C[C@@H](CC2CC(=O)NC(=O)C2) O)/C; C[CH]1C=CC=CCCC=CC(=O)O[CH]1C(C)=C [CH](C)C(=O)C[CH](O)CC2CC(=O)NC(=O)C2; O =C1NC(=O)CC(C1)CC(O)CC(=O)C(/C=C(/C2OC(= O)C=CCCC=CC=CC2C)C)C; CC1C=CC=CCCC=CC(=O )OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O) C; C[C@H]1/C=C/C=C\CC/C=C/C(=O)O[C@H]1C( /C)=C/[C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC( =O)C2 |
4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-en-1-yl}piperidine-2,6-dione |
| 33 |  3HE CHEMBL123292 DB20401 ZINC000003872170 |
31 | C15 H23 N O4 | InChI=1S/C15H23NO4/c1-8-3 -9(2)15(20)11(4-8)12(17)5 -10-6-13(18)16-14(19)7-10 /h8-12,17H,3-7H2,1-2H3,(H ,16,18,19)/t8-,9-,11-,12+ /m0/s1; YPHMISFOHDHNIV-FSZOTQKASA-N |
O=C2NC(=O)CC(CC(O)C1C(=O)C(C)CC(C)C1)C2; CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C ; C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](C C2CC(=O)NC(=O)C2)O)C; C[CH]1C[CH](C)C(=O )[CH](C1)[CH](O)CC2CC(=O)NC(=O)C2; C[C@H ]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC( =O)NC(=O)C2 |
4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione |
| 34 |  3J2 CHEMBL487996 ZINC000005015081 |
2 | C19 H22 O7 | InChI=1S/C19H22O7/c1-6(2) 11-9-7(5-8(20)24-11)18(3) 14-12(10(9)21)26-17(23)19 (14,4)15(22)13-16(18)25-1 3/h5-6,10,12-16,21-22H,1- 4H3/t10-,12-,13-,14-,15+, 16-,18-,19-/m1/s1; DGNOPGIIPQKNHD-RSKPZANQSA-N |
CC(C)C1=C2C(C3C4C(C(C5C(C4(C2=CC(=O)O1)C )O5)O)(C(=O)O3)C)O; CC(C)C1=C2[C@H]([C@@ H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4( C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O; CC(C)C1 =C2[CH](O)[CH]3OC(=O)[C]4(C)[CH](O)[CH]5 O[CH]5[C](C)([CH]34)C2=CC(=O)O1; O=C1OC( =C5C(=C1)C4(C2OC2C(O)C3(C(=O)OC(C34)C5O) C)C)C(C)C; CC(C)C1=C2[C@@H](O)[C@H]3OC(= O)[C@@]4(C)[C@@H](O)[C@H]5O[C@H]5[C@@](C )([C@@H]34)C2=CC(=O)O1 |
Nagilactone C |
| 35 |  3J6 CHEMBL513300 ZINC000005457778 |
2 | C15 H20 O6 | InChI=1S/C15H20O6/c1-7-3- 9-14(5-16,11(19)10(7)18)1 3(2)4-8(17)12(21-9)15(13) 6-20-15/h3,8-9,11-12,16-1 7,19H,4-6H2,1-2H3/t8-,9-, 11-,12-,13-,14-,15+/m1/s1; LINOMUASTDIRTM-QGRHZQQGSA-N |
CC1=C[CH]2O[CH]3[CH](O)C[C](C)([C]34CO4) [C]2(CO)[CH](O)C1=O; CC1=C[C@@H]2[C@]([C @@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34C O4)O2)O)C)CO; O=C4C(=CC3OC2C1(OC1)C(CC2O )(C)C3(CO)C4O)C; CC1=CC2C(C(C1=O)O)(C3(C C(C(C34CO4)O2)O)C)CO; CC1=C[C@H]2O[C@@H] 3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[ C@H](O)C1=O |
(3beta,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one |
| 36 |  3K5 CHEMBL510962 ZINC000169362950 |
18 | C40 H52 O17 | InChI=1S/C40H52O17/c1-19- 17-48-40(16-28(19)54-29(4 3)14-11-24-9-7-6-8-10-24) 39(18-49-39)26-13-12-25(1 5-27(26)57-40)36(47)56-38 -35(34(53-23(5)42)31(45)2 1(3)51-38)55-37-32(46)33( 52-22(4)41)30(44)20(2)50- 37/h6-11,14,19-21,25-28,3 0-35,37-38,44-46H,12-13,1 5-18H2,1-5H3/b14-11+/t19- ,20-,21-,25+,26-,27+,28+, 30-,31-,32-,33+,34+,35-,3 7+,38+,39+,40+/m1/s1; VOTNXJVGRXZYOA-XFJWYURVSA-N |
C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)\C=C\c3cc ccc3)O[C@H]4C[C@H](CC[C@H]4[C@@]25CO5)C( =O)O[C@@H]6O[C@H](C)[C@@H](O)[C@H](OC(C) =O)[C@H]6O[C@@H]7O[C@H](C)[C@@H](O)[C@H] (OC(C)=O)[C@H]7O; C[C@@H]1CO[C@]2(C[C@@H ]1OC(=O)/C=C/c3ccccc3)[C@]4(CO4)[C@@H]5C C[C@@H](C[C@@H]5O2)C(=O)O[C@H]6[C@@H]([C @H]([C@@H]([C@H](O6)C)O)OC(=O)C)O[C@H]7[ C@@H]([C@H]([C@@H]([C@H](O7)C)O)OC(=O)C) O; C[CH]1CO[C]2(C[CH]1OC(=O)C=Cc3ccccc3) O[CH]4C[CH](CC[CH]4[C]25CO5)C(=O)O[CH]6O [CH](C)[CH](O)[CH](OC(C)=O)[CH]6O[CH]7O[ CH](C)[CH](O)[CH](OC(C)=O)[CH]7O; CC1COC 2(CC1OC(=O)C=Cc3ccccc3)C4(CO4)C5CCC(CC5O 2)C(=O)OC6C(C(C(C(O6)C)O)OC(=O)C)OC7C(C( C(C(O7)C)O)OC(=O)C)O; O=C(OC1C(O)C(OC(C) C1O)OC7C(OC(=O)C)C(O)C(OC7OC(=O)C6CCC5C( OC3(OCC(C(OC(=O)\C=C\c2ccccc2)C3)C)C54OC 4)C6)C)C |
3-O-acetyl-2-O-(3-O-acetyl-6-deoxy-beta-D-glucopyranosyl)-6-deoxy-1-O-{[(2R,2'S,3a'R,4''S,5''R,6'S,7a'S)-5''-methyl-4''-{[(2E)-3-phenylprop-2-enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-pyran]-6'-yl]carbonyl}-beta-D-glucopyranose; Phyllanthoside |
| 37 |  3K8 CHEMBL198075 ZINC000004098776 |
2 | C24 H27 N O3 | InChI=1S/C24H27NO3/c1-26- 16-7-8-17-19(11-16)21-13- 24(28-3)23(27-2)12-20(21) 18-10-15-6-4-5-9-25(15)14 -22(17)18/h7-8,11-13,15H, 4-6,9-10,14H2,1-3H3/t15-/ m1/s1; RSHYSOGXGSUUIJ-OAHLLOKOSA-N |
COc1ccc2c(c1)c3cc(c(cc3c4c2CN5CCCCC5C4)O C)OC; COc1ccc2c(c1)c3cc(c(cc3c4c2CN5CCCC [C@@H]5C4)OC)OC; COc1ccc2c3CN4CCCC[C@@H] 4Cc3c5cc(OC)c(OC)cc5c2c1; COc1ccc2c3CN4C CCC[CH]4Cc3c5cc(OC)c(OC)cc5c2c1; O(c2ccc 1c5c(c3c(c1c2)cc(OC)c(OC)c3)CC4N(CCCC4)C 5)C |
(14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline; Cryptopleurine |
| 38 |  3KD CHEMBL400092 ZINC000003881372 |
2 | C16 H17 N O4 | InChI=1S/C16H17NO4/c18-11 -3-8-1-2-17-6-9-4-12-13(2 1-7-20-12)5-10(9)14(15(8) 17)16(11)19/h3-5,11,14-16 ,18-19H,1-2,6-7H2/t11-,14 -,15+,16+/m0/s1; XGVJWXAYKUHDOO-DANNLKNASA-N |
c1c2c(cc3c1OCO3)[C@@H]4[C@@H]([C@H](C=C5 [C@H]4N(C2)CC5)O)O; O1c2c(OC1)cc3c(c2)C5 C(O)C(O)C=C4C5N(C3)CC4; O[CH]1C=C2CCN3Cc 4cc5OCOc5cc4[CH]([CH]1O)[CH]23; O[C@H]1C =C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H]1O)[C@@ H]23; c1c2c(cc3c1OCO3)C4C(C(C=C5C4N(C2)C C5)O)O |
(1S,2S,12bS,12cS)-2,4,5,7,12b,12c-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol |
| 39 |  3KF CHEMBL98745 ZINC000004097652 |
2 | C14 H13 N O7 | InChI=1S/C14H13NO7/c16-6- 1-5-4-2-7-13(22-3-21-7)11 (18)8(4)14(20)15-9(5)12(1 9)10(6)17/h1-2,6,9-10,12, 16-19H,3H2,(H,15,20)/t6-, 9+,10+,12-/m0/s1; LZAZURSABQIKGB-AEKGRLRDSA-N |
c1c2c(c(c3c1OCO3)O)C(=O)NC4C2=CC(C(C4O)O )O; O[CH]1C=C2[CH](NC(=O)c3c(O)c4OCOc4cc 23)[CH](O)[CH]1O; O=C1NC4C(c3c1c(O)c2OCO c2c3)=CC(O)C(O)C4O; c1c2c(c(c3c1OCO3)O)C (=O)N[C@@H]4C2=C[C@@H]([C@H]([C@H]4O)O)O ; O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4c c23)[C@H](O)[C@@H]1O |
(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one |
| 40 |  3L2 CHEMBL136985 ZINC000004213913 |
2 | C27 H34 O9 | InChI=1S/C27H34O9/c1-16-8 -10-26-14-33-24(31)23(30) 17(2)9-11-32-21(28)6-4-5- 7-22(29)36-18-13-20(35-19 (26)12-16)27(15-34-27)25( 18,26)3/h4-7,12,17-20,23, 30H,8-11,13-15H2,1-3H3/b6 -4+,7-5-/t17-,18-,19-,20- ,23+,25-,26-,27+/m1/s1; NLUGUZJQJYVUHS-IDXDZYHTSA-N |
C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[ C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C )COC(=O)[C@H]1O)C)CO4; CC1CCOC(=O)C=CC=C C(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O) C1O)C)CO4; C[CH]1CCOC(=O)C=CC=CC(=O)O[CH ]2C[CH]3O[CH]4C=C(C)CC[C]4(COC(=O)[CH]1O )[C]2(C)[C]35CO5; C[C@@H]1CCOC(=O)\C=C\C =C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C)CC[ C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]35CO5; O =C1OC5CC4OC2C=C(C)CCC2(COC(=O)C(O)C(C)CC OC(=O)C=CC=C1)C5(C)C34OC3 |
(4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,9,14-trione; Verrucarin A |
| 41 |  3LK ZINC000263620371 |
1 | C32 H54 N2 O5 S | InChI=1S/C32H54N2O5S/c1-8 -30(6)16-24(31(7)20(4)11- 13-32(21(5)28(30)37)14-12 -23(35)27(31)32)39-25(36) 18-40-22-10-9-15-34(17-22 )29(38)26(33)19(2)3/h19-2 2,24,26-28,37H,8-18,33H2, 1-7H3/t20-,21+,22+,24-,26 +,27+,28+,30-,31+,32+/m1/ s1; DQQBLGJALGOFPM-JCNPUBELSA-N |
CCC1(CC(C2(C(CCC3(C2C(=O)CC3)C(C1O)C)C)C )OC(=O)CSC4CCCN(C4)C(=O)C(C(C)C)N)C; CC[ C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C2)C(= O)[C@@H](N)C(C)C)[C@]3(C)[C@H](C)CC[C@]4 (CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O; O=C( N4CCCC(SCC(=O)OC3CC(C)(CC)C(O)C(C)C21CCC (=O)C1C3(C)C(C)CC2)C4)C(N)C(C)C; CC[C@@] 1(C[C@H]([C@@]2([C@@H](CC[C@@]3([C@H]2C( =O)CC3)[C@H]([C@@H]1O)C)C)C)OC(=O)CS[C@H ]4CCCN(C4)C(=O)[C@H](C(C)C)N)C; CC[C]1(C )C[CH](OC(=O)CS[CH]2CCCN(C2)C(=O)[CH](N) C(C)C)[C]3(C)[CH](C)CC[C]4(CCC(=O)[CH]34 )[CH](C)[CH]1O |
BC-3205 |
| 42 |  3QB CHEMBL1447 DB01627 ZINC000003982483 |
3 | C18 H34 N2 O6 S | InChI=1S/C18H34N2O6S/c1-5 -6-10-7-11(20(3)8-10)17(2 5)19-12(9(2)21)16-14(23)1 3(22)15(24)18(26-16)27-4/ h9-16,18,21-24H,5-8H2,1-4 H3,(H,19,25)/t9-,10-,11+, 12-,13+,14-,15-,16-,18-/m 1/s1; OJMMVQQUTAEWLP-KIDUDLJLSA-N |
CCC[CH]1C[CH](N(C)C1)C(=O)N[CH]([CH](C)O )[CH]2O[CH](SC)[CH](O)[CH](O)[CH]2O; CCC [C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H] 2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[ C@@H](C)O; O=C(NC(C1OC(SC)C(O)C(O)C1O)C( O)C)C2N(C)CC(CCC)C2; CCCC1CC(N(C1)C)C(=O )NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O; CCC[C@@ H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O) [C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O |
LINCOMYCIN; methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyranoside |
| 43 |  3TS ZINC000098208467 |
1 | C30 H50 Cl N5 O14 | InChI=1S/C30H50ClN5O14/c3 1-11-3-1-10(2-4-11)9-44-2 5-15(7-37)46-29(18(36)22( 25)42)48-24-13(34)5-12(33 )19(39)27(24)50-30-23(43) 26(16(8-38)47-30)49-28-17 (35)21(41)20(40)14(6-32)4 5-28/h1-4,12-30,37-43H,5- 9,32-36H2/t12-,13+,14+,15 -,16-,17-,18-,19+,20-,21- ,22-,23-,24-,25-,26-,27-, 28-,29-,30+/m1/s1; OUULYOBVYWOPRB-JCNXQQRHSA-N |
c1cc(ccc1CO[C@@H]2[C@H](O[C@@H]([C@@H]([ C@H]2O)N)O[C@@H]3[C@H](C[C@H]([C@@H]([C@ H]3O[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O[C@ @H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)O )N)O)O)N)N)CO)Cl; Clc1ccc(cc1)COC2C(O)C( N)C(OC2CO)OC5C(N)CC(N)C(O)C5OC4OC(C(OC3O C(CN)C(O)C(O)C3N)C4O)CO; c1cc(ccc1COC2C( OC(C(C2O)N)OC3C(CC(C(C3OC4C(C(C(O4)CO)OC 5C(C(C(C(O5)CN)O)O)N)O)O)N)N)CO)Cl; NC[C H]1O[CH](O[CH]2[CH](O)[CH](O[CH]2CO)O[CH ]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH] (CO)[CH](OCc5ccc(Cl)cc5)[CH](O)[CH]4N)[C H](N)[CH](O)[CH]1O; NC[C@@H]1O[C@H](O[C@ H]2[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C @@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C @H](CO)[C@@H](OCc5ccc(Cl)cc5)[C@H](O)[C@ H]4N)[C@H](N)[C@@H](O)[C@@H]1O |
(2S,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4-diol |
| 44 |  3V6 ZINC000222803283 |
3 | C15 H22 Cl2 N2 O5 | InChI=1S/C15H22Cl2N2O5/c1 -5-4-7(20)8-9(10(5)21)11( 19-12(22)6(2)18)15(3,14(1 6)17)24-13(8)23/h5-6,9-11 ,14,20-21H,4,18H2,1-3H3,( H,19,22)/t5-,6+,9+,10+,11 -,15+/m1/s1; RREHSYIRMHYJHY-RQGKCFPDSA-N |
C[C@H](N)C(=O)N[C@@H]1[C@@H]2[C@@H](O)[C @H](C)CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O; CC1 CC(=C2C(C1O)C(C(OC2=O)(C)C(Cl)Cl)NC(=O)C (C)N)O; C[C@@H]1CC(=C2[C@@H]([C@H]1O)[C@ H]([C@@](OC2=O)(C)C(Cl)Cl)NC(=O)[C@H](C) N)O; ClC(Cl)C2(OC(=O)C1=C(O)CC(C(O)C1C2N C(=O)C(N)C)C)C; C[CH](N)C(=O)N[CH]1[CH]2 [CH](O)[CH](C)CC(=C2C(=O)O[C]1(C)C(Cl)Cl )O |
Bactobolin A |
| 45 |  42B ZINC000002019612 |
1 | C4 H9 N O3 | InChI=1S/C4H9NO3/c5-2-1-3 (6)4(7)8/h3,6H,1-2,5H2,(H ,7,8)/t3-/m1/s1; IVUOMFWNDGNLBJ-GSVOUGTGSA-N |
NCC[C@@H](O)C(O)=O; C(CN)[C@H](C(=O)O)O; O=C(O)C(O)CCN; C(CN)C(C(=O)O)O; NCC[CH] (O)C(O)=O |
4-AMINO-2-HYDROXYBUTANOIC ACID |
| 46 |  4AC ZINC000058638537 |
1 | C11 H16 N3 O9 P | InChI=1S/C11H16N3O9P/c1-5 (15)12-7-2-3-14(11(18)13- 7)10-9(17)8(16)6(23-10)4- 22-24(19,20)21/h2-3,6,8-1 0,16-17H,4H2,1H3,(H2,19,2 0,21)(H,12,13,15,18)/t6-, 8-,9-,10-/m1/s1; ZVZPSHDOUJPFEV-PEBGCTIMSA-N |
CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@ H]([C@H](O2)COP(=O)(O)O)O)O; CC(=O)NC1=N C(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH ](O)[CH]2O; CC(=O)NC1=NC(=O)N(C=C1)[C@@H ]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O; CC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(= O)(O)O)O)O; O=C(NC1=NC(=O)N(C=C1)C2OC(C( O)C2O)COP(=O)(O)O)C |
N(4)-ACETYLCYTIDINE-5'-MONOPHOSPHATE |
| 47 |  4BW CHEMBL4449584 ZINC000095626233 |
3 | C20 H24 N10 O13 P2 | InChI=1S/C20H24N10O13P2/c 21-14-8-15(24-3-23-14)29( 4-25-8)18-10(31)12-6(40-1 8)1-38-45(36,37)43-13-7(2 -39-44(34,35)42-12)41-19( 11(13)32)30-5-26-9-16(30) 27-20(22)28-17(9)33/h3-7, 10-13,18-19,31-32H,1-2H2, (H,34,35)(H,36,37)(H2,21, 23,24)(H3,22,27,28,33)/t6 -,7-,10-,11-,12-,13-,18-, 19-/m1/s1; RFCBNSCSPXMEBK-INFSMZHSSA-N |
c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5 C(COP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O) N)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]( [C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H](CO P(=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(N C7=O)N)O)O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H ]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C @@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3O) n6cnc7c(N)ncnc67; O=C7NC(=Nc1c7ncn1C6OC5 COP(=O)(O)OC4C(OC(n2c3ncnc(N)c3nc2)C4O)C OP(=O)(OC5C6O)O)N; NC1=Nc2n(cnc2C(=O)N1) [CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH] (O[CH]5CO[P](O)(=O)O[CH]4[CH]3O)n6cnc7c( N)ncnc67 |
2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one; 3',3' cGAMP; c-GMP-AMP; c[G(3',5')pA(3',5')p] |
| 48 |  4M2 ZINC000263620502 |
2 | C37 H50 N6 O14 | InChI=1S/C37H50N6O14/c1-1 7(34(49)41-23-21(13-44)56 -35(25(23)45)43-16-40-24- 32(42(3)4)38-15-39-33(24) 43)12-19-8-10-20(11-9-19) 55-37-27(47)26(46)30(57-3 7)22(50-5)14-53-36-28(48) 31(52-7)29(51-6)18(2)54-3 6/h8-12,15-16,18,21,23,25 -29,31,35-37,44-48H,13-14 H2,1-7H3,(H,41,49)/b17-12 +,30-22-/t18-,21-,23-,25- ,26+,27+,28+,29-,31-,35-, 36+,37+/m1/s1; HELPZWNRUYNCJQ-NADCVASFSA-N |
CC1C(C(C(C(O1)OCC(=C2C(C(C(O2)Oc3ccc(cc3 )C=C(C)C(=O)NC4C(OC(C4O)n5cnc6c5ncnc6N(C )C)CO)O)O)OC)O)OC)OC; CO[C@@H]1[C@@H](C) O[C@H](OC/C(OC)=C2/O[C@H](Oc3ccc(cc3)\C= C(/C)C(=O)N[C@H]4[C@@H](O)[C@@H](O[C@@H] 4CO)n5cnc6c(ncnc56)N(C)C)[C@@H](O)[C@@H] 2O)[C@@H](O)[C@H]1OC; CO[CH]1[CH](C)O[CH ](OCC(OC)=C2O[CH](Oc3ccc(cc3)C=C(C)C(=O) N[CH]4[CH](O)[CH](O[CH]4CO)n5cnc6c(ncnc5 6)N(C)C)[CH](O)[CH]2O)[CH](O)[CH]1OC; C[ C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC/C( =C/2\[C@H]([C@@H]([C@H](O2)Oc3ccc(cc3)/C =C(\C)/C(=O)N[C@@H]4[C@H](O[C@H]([C@@H]4 O)n5cnc6c5ncnc6N(C)C)CO)O)O)/OC)O)OC)OC; c12ncnc(c1ncn2C6C(C(NC(C(=[C@H]c5ccc(OC 4OC(=C(/COC3C(C(OC)C(C(O3)C)OC)O)OC)/C(O )C4O)cc5)C)=O)C(O6)CO)O)N(C)C |
3'-deoxy-3'-{[(2E)-3-(4-{[(4Z)-6-O-(6-deoxy-3,4-di-O-methyl-alpha-D-mannopyranosyl)-5-O-methyl-alpha-D-threo-hex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amino}-N,N-dimethyladenosine; A201A |
| 49 |  4PQ CHEMBL350221 DB02959 ZINC000000895330 |
1 | C11 H12 N2 O3 | InChI=1S/C11H12N2O3/c12-9 (11(15)16)3-6-5-13-10-2-1 -7(14)4-8(6)10/h1-2,4-5,9 ,13-14H,3,12H2,(H,15,16)/ t9-/m0/s1; LDCYZAJDBXYCGN-VIFPVBQESA-N |
N[CH](Cc1c[nH]c2ccc(O)cc12)C(O)=O; NC(C( =O)O)Cc1cnc2ccc(cc12)O; N[C@@H](Cc1c[nH] c2ccc(O)cc12)C(O)=O; c1cc2c(cc1O)c(c[nH] 2)C[C@@H](C(=O)O)N; c1cc2c(cc1O)c(c[nH]2 )CC(C(=O)O)N |
5-hydroxy-L-tryptophan; Oxitriptan |
| 50 |  51B ZINC000019592386 |
2 | C19 H22 N6 O S | InChI=1S/C19H22N6OS/c1-20 -19-21-9-13(10-22-19)11-2 5-6-2-4-14(12-25)18-23-15 (8-17(26)24-18)16-5-3-7-2 7-16/h3,5,7-10,14H,2,4,6, 11-12H2,1H3,(H,20,21,22)( H,23,24,26)/t14-/m0/s1; ZSXCVAIJFUEGJR-AWEZNQCLSA-N |
CNc1ncc(cn1)CN1CCCC(C1)c1nc(O)cc(n1)c1cc cs1; CNc1ncc(cn1)CN2CCC[C@@H](C2)c3nc(cc (n3)O)c4cccs4; CNc1ncc(CN2CCC[CH](C2)c3n c(O)cc(n3)c4sccc4)cn1; CNc1ncc(cn1)CN2CC CC(C2)c3nc(cc(n3)O)c4cccs4; CNc1ncc(CN2C CC[C@@H](C2)c3nc(O)cc(n3)c4sccc4)cn1 |
(6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol |
| 51 |  53D |
13 | C24 H34 F N5 O2 | InChI=1S/C24H34FN5O2/c1-4 -28-10-12-29(13-11-28)22- 15-21-18(14-20(22)25)23(3 1)19(16-30(21)17-6-7-17)2 4(32)26-8-5-9-27(2)3/h14- 17H,4-13H2,1-3H3,(H,26,32 ); SJAQLOUTDAIPJJ-UHFFFAOYSA-N |
CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C( =O)c3cc2F)C4CC4; CCN1CCN(CC1)c2cc3c(cc2F )C(=O)C(=CN3C4CC4)C(=O)NCCCN(C)C |
1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide |
| 52 |  5AC CHEMBL1610 DB06143 ZINC000003861263 |
2 | C4 H6 N4 O | InChI=1S/C4H6N4O/c5-3-2(4 (6)9)7-1-8-3/h1H,5H2,(H2, 6,9)(H,7,8); DVNYTAVYBRSTGK-UHFFFAOYSA-N |
O=C(N)c1ncnc1N; NC(=O)c1nc[nH]c1N; c1[nH ]c(c(n1)C(=O)N)N |
5-amino-1H-imidazole-4-carboxamide |
| 53 |  5AZ CHEMBL1230389 ZINC000012358729 |
1 | C3 H4 N4 O | InChI=1S/C3H4N4O/c4-2-5-1 -6-3(8)7-2/h1H,(H3,4,5,6, 7,8); MFEFTTYGMZOIKO-UHFFFAOYSA-N |
NC1=NC=NC(=O)N1; C1=NC(=O)NC(=N1)N | 6-amino-1,3,5-triazin-2(1H)-one; 5-Azacytosine |
| 54 |  5GP CHEMBL283807 DB01972 ZINC000002159505 |
36 | C10 H14 N5 O8 P | InChI=1S/C10H14N5O8P/c11- 10-13-7-4(8(18)14-10)12-2 -15(7)9-6(17)5(16)3(23-9) 1-22-24(19,20)21/h2-3,5-6 ,9,16-17H,1H2,(H2,19,20,2 1)(H3,11,13,14,18)/t3-,5- ,6-,9-/m1/s1; RQFCJASXJCIDSX-UUOKFMHZSA-N |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P] (O)(O)=O)[C@@H](O)[C@H]3O; NC1=Nc2n(cnc2 C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O) [CH]3O; O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3 O)COP(=O)(O)O; c1nc2c(n1C3C(C(C(O3)COP(= O)(O)O)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[ C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N= C(NC2=O)N |
GUANOSINE-5'-MONOPHOSPHATE |
| 55 |  5I0 |
3 | C21 H44 N7 O13 | InChI=1S/C21H41N7O13/c1-4 -21(37,18(35)36)15(41-16- 8(26-2)12(33)9(30)5(3-29) 39-16)17(38-4)40-14-7(28- 20(24)25)10(31)6(27-19(22 )23)11(32)13(14)34/h4-18, 26,29-37H,3H2,1-2H3,(H4,2 2,23,27)(H4,24,25,28)/p+3 /t4-,5-,6+,7-,8-,9-,10+,1 1-,12-,13+,14+,15-,16-,17 -,21+/m0/s1; ATLHDHNZEMANQF-UQHZJGBMSA-Q |
CC1C(C(C(O1)OC2C(C(C(C(C2O)O)NC(=[NH2+]) N)O)NC(=[NH2+])N)OC3C(C(C(C(O3)CO)O)O)[N H2+]C)(C(O)O)O; C[NH2+][CH]1[CH](O)[CH]( O)[CH](CO)O[CH]1O[CH]2[CH](O[CH](C)[C]2( O)C(O)O)O[CH]3[CH](O)[CH](O)[CH](NC(N)=[ NH2+])[CH](O)[CH]3NC(N)=[NH2+]; C[NH2+][ C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[ C@H]2[C@@H](O[C@@H](C)[C@]2(O)C(O)O)O[C@ H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[ C@@H](O)[C@@H]3NC(N)=[NH2+]; C[C@H]1[C@@ ]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([ C@H]([C@@H]([C@H]2O)O)NC(=[NH2+])N)O)NC( =[NH2+])N)O[C@H]3[C@H]([C@@H]([C@H]([C@@ H](O3)CO)O)O)[NH2+]C)(C(O)O)O |
[(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{R},4~{R},5~{S})-2-[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2,4-bis[[azaniumylidene(azanyl)methyl]amino]-3,5,6-tris(oxidanyl)cyclohexyl]oxy-4-[bis(oxidanyl)methyl]-5-methyl-4-oxidanyl-oxolan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-methyl-azanium; hydrated form of streptomycin |
| 56 |  62B CHEMBL3291398 |
2 | C28 H45 N O5 S | InChI=1S/C28H45NO5S/c1-6- 26(4)14-22(34-23(32)15-35 -21-8-7-18(29)13-20(21)31 )27(5)16(2)9-11-28(17(3)2 5(26)33)12-10-19(30)24(27 )28/h6,16-18,20-22,24-25, 31,33H,1,7-15,29H2,2-5H3/ t16-,17+,18-,20-,21-,22-, 24+,25+,26-,27+,28+/m1/s1; KPVIXBKIJXZQJX-FCEONZPQSA-N |
C[CH]1CC[C]23CCC(=O)[CH]2[C]1(C)[CH](C[C ](C)(C=C)[CH](O)[CH]3C)OC(=O)CS[CH]4CC[C H](N)C[CH]4O; C[C@@H]1CC[C@@]23CCC(=O)[C @H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H]( O)[C@@H]3C)OC(=O)CS[C@@H]4CC[C@@H](N)C[C @H]4O; CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O) (C)C=C)OC(=O)CSC4CCC(CC4O)N)C; C[C@@H]1C C[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@ ]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CS[C@@H] 4CC[C@H](C[C@H]4O)N)C; C1(C(C(CC(C3(C)C2 C(CCC12CCC3C)=O)OC(CSC4CCC(CC4O)N)=O)(C) \C=C)O)C |
Lefamulin |
| 57 |  6AP CHEMBL388596 ZINC000007486121 |
4 | C5 H6 N6 | InChI=1S/C5H6N6/c6-3-2-4( 9-1-8-2)11-5(7)10-3/h1H,( H5,6,7,8,9,10,11); MSSXOMSJDRHRMC-UHFFFAOYSA-N |
n1c(c2ncnc2nc1N)N; c1[nH]c2c(n1)c(nc(n2) N)N; Nc1nc(N)c2nc[nH]c2n1 |
9H-PURINE-2,6-DIAMINE; 2,6-DIAMINOPURINE |
| 58 |  6EK ZINC000584904856 |
1 | C24 H35 Cl N10 O10 | InChI=1S/C24H35ClN10O10/c 25-22-29-7-13(34-22)17(38 )16(21(42)43)35-19(40)11( 4-9-6-30-23(26)31-9)32-18 (39)12(5-10(36)8-45-24(27 )44)33-20(41)15-14(37)2-1 -3-28-15/h6-7,10-12,14-17 ,28,36-38H,1-5,8H2,(H2,27 ,44)(H,29,34)(H,32,39)(H, 33,41)(H,35,40)(H,42,43)( H3,26,30,31)/t10-,11-,12- ,14-,15-,16-,17+/m0/s1; UFNFLYFKIYFJJJ-PLHJXKGHSA-N |
c1c([nH]c(n1)N)CC(C(=O)NC(C(c2cnc([nH]2) Cl)O)C(=O)O)NC(=O)C(CC(COC(=O)N)O)NC(=O) C3C(CCCN3)O; c1c([nH]c(n1)N)C[C@@H](C(=O )N[C@@H]([C@@H](c2cnc([nH]2)Cl)O)C(=O)O) NC(=O)[C@H](C[C@@H](COC(=O)N)O)NC(=O)[C@ @H]3[C@H](CCCN3)O; NC(=O)OC[CH](O)C[CH]( NC(=O)[CH]1NCCC[CH]1O)C(=O)N[CH](Cc2[nH] c(N)nc2)C(=O)N[CH]([CH](O)c3[nH]c(Cl)nc3 )C(O)=O; NC(=O)OC[C@@H](O)C[C@H](NC(=O)[ C@H]1NCCC[C@@H]1O)C(=O)N[C@@H](Cc2[nH]c( N)nc2)C(=O)N[C@@H]([C@H](O)c3[nH]c(Cl)nc 3)C(O)=O; C(=O)(C(Cc1nc(N)nc1)NC(C(NC(C2 NCCCC2O)=O)CC(COC(N)=O)O)=O)NC(C(O)=O)C( O)c3cnc(n3)Cl |
|
| 59 |  6GO CHEMBL226395 ZINC000004770610 |
2 | C6 H7 N5 O | InChI=1S/C6H7N5O/c1-12-5- 3-4(9-2-8-3)10-6(7)11-5/h 2H,1H3,(H3,7,8,9,10,11); BXJHWYVXLGLDMZ-UHFFFAOYSA-N |
COc1nc(N)nc2nc[nH]c12; COc1c2c(nc[nH]2)n c(n1)N; n1c(OC)c2c(nc1N)ncn2 |
6-O-methylguanine; 6-methoxy-7H-purin-2-amine |
| 60 |  6GU CHEMBL226396 ZINC000006523923 |
3 | C5 H4 Cl N5 | InChI=1S/C5H4ClN5/c6-3-2- 4(9-1-8-2)11-5(7)10-3/h1H ,(H3,7,8,9,10,11); RYYIULNRIVUMTQ-UHFFFAOYSA-N |
Clc2nc(nc1c2ncn1)N; Nc1nc(Cl)c2nc[nH]c2n 1; c1[nH]c2c(n1)c(nc(n2)N)Cl |
6-chloroguanine; 6-chloro-9H-purin-2-amine |
| 61 |  6HS CHEMBL3245224 ZINC000095920532 |
12 | C19 H36 N4 O8 | InChI=1S/C19H36N4O8/c1-19 (27)7-28-18(13(26)16(19)2 3-2)31-15-11(22)5-10(21)1 4(12(15)25)30-17-9(20)4-3 -8(6-24)29-17/h3,9-18,23- 27H,4-7,20-22H2,1-2H3/t9- ,10+,11-,12+,13-,14-,15+, 16-,17-,18-,19+/m1/s1; IZDCJSIPHXBXBL-YFMIWBNJSA-N |
CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C (O3)CO)N)N)N)O; CN[C@@H]1[C@@H](O)[C@H]( OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@ H](O[C@H]3OC(=CC[C@H]3N)CO)[C@@H]2O; C[C @@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[ C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@ @H](CC=C(O3)CO)N)N)N)O; O(C2C(O)C(OC1OC( =CCC1N)CO)C(N)CC2N)C3OCC(O)(C(NC)C3O)C; CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH] (N)C[CH](N)[CH](O[CH]3OC(=CC[CH]3N)CO)[C H]2O |
(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside; 6'-hydroxysisomicin |
| 62 |  6IF CHEMBL5499733 |
6 | C22 H39 Cl N2 O6 S | InChI=1S/C22H39ClN2O6S/c1 -10(2)7-12-5-6-30-19-13(8 -12)9-24-15(19)21(29)25-1 4(11(3)23)20-17(27)16(26) 18(28)22(31-20)32-4/h10-2 0,22,24,26-28H,5-9H2,1-4H 3,(H,25,29)/t11-,12-,13-, 14+,15-,16-,17+,18+,19+,2 0+,22+/m0/s1; JPCLUJPDWMBCAA-SUTQZAMLSA-N |
C[C@@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H] ([C@H](O1)SC)O)O)O)NC(=O)[C@@H]2[C@H]3[C @@H](C[C@@H](CCO3)CC(C)C)CN2)Cl; CS[CH]1 O[CH]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)[C H]2NC[CH]3C[CH](CCO[CH]23)CC(C)C)[CH](C) Cl; CS[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H ]1O)[C@H](NC(=O)[C@H]2NC[C@@H]3C[C@@H](C CO[C@@H]23)CC(C)C)[C@H](C)Cl; OC1C(O)C(O )C(OC1SC)C(NC(=O)C1NCC2CC(CC(C)C)CCOC21) C(C)Cl; CC(C)CC1CCOC2C(C1)CNC2C(=O)NC(C3 C(C(C(C(O3)SC)O)O)O)C(C)Cl |
methyl 7-chloro-6,7,8-trideoxy-6-{[(4S,5aS,8S,8aR)-4-(2-methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside |
| 63 |  6MN ZINC000013551955 |
2 | C6 H14 N O8 P | InChI=1S/C6H14NO8P/c7-3-5 (9)4(8)2(15-6(3)10)1-14-1 6(11,12)13/h2-6,8-10H,1,7 H2,(H2,11,12,13)/t2-,3+,4 -,5-,6+/m1/s1; XHMJOUIAFHJHBW-RXRWUWDJSA-N |
N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O) [CH]1O; C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O) O; C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1 )O)N)O)O)OP(=O)(O)O; N[C@@H]1[C@@H](O)O[ C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O; O= P(O)(O)OCC1OC(O)C(N)C(O)C1O |
2-amino-2-deoxy-6-O-phosphono-alpha-D-mannopyranose; Mannosamine-6-phosphate; 6-O-phosphono-alpha-D-mannosamine; 2-amino-2-deoxy-6-O-phosphono-alpha-D-mannose; 2-amino-2-deoxy-6-O-phosphono-D-mannose; 2-amino-2-deoxy-6-O-phosphono-mannose |
| 64 |  6NO |
1 | C61 H88 Cl2 O32 | InChI=1S/C61H88Cl2O32/c1- 21(2)53(70)87-49-45-32(92 -61(93-45)52-51(78-20-79- 52)60(72,27(8)64)28(9)91- 61)19-77-56(49)89-57-48(7 6-14)39(68)44(31(83-57)18 -73-11)88-55-40(69)47(43( 74-12)24(5)82-55)85-34-17 -58(10)50(26(7)81-34)94-5 9(95-58)16-30(66)42(25(6) 90-59)84-33-15-29(65)41(2 3(4)80-33)86-54(71)35-22( 3)36(62)38(67)37(63)46(35 )75-13/h21,23-26,28-34,39 -45,47-52,55-57,65-69,72H ,15-20H2,1-14H3/t23-,24-, 25-,26-,28-,29-,30-,31-,3 2+,33+,34+,39+,40-,41-,42 -,43+,44-,45-,47-,48+,49- ,50-,51-,52-,55+,56+,57+, 58-,59-,60+,61-/m1/s1; XIRGHRXBGGPPKY-GMJOKQQKSA-N |
Cc1c(c(c(c(c1Cl)O)Cl)OC)C(=O)OC2C(OC(CC2 O)OC3C(OC4(CC3O)OC5C(OC(CC5(O4)C)OC6C(C( OC(C6OC)C)OC7C(OC(C(C7O)OC)OC8C(C9C(CO8) OC1(O9)C2C(C(C(O1)C)(C(=O)C)O)OCO2)OC(=O )C(C)C)COC)O)C)C)C; COC[C@H]1O[C@@H](O[C @@H]2OC[C@@H]3O[C@@]4(O[C@H](C)[C@](O)([ C@@H]5OCO[C@@H]45)C(C)=O)O[C@H]3[C@H]2OC (=O)C(C)C)[C@@H](OC)[C@@H](O)[C@@H]1O[C@ @H]6O[C@H](C)[C@H](OC)[C@H](O[C@H]7C[C@@ ]8(C)O[C@@]9(C[C@@H](O)[C@H](O[C@H]%10C[ C@@H](O)[C@H](OC(=O)c%11c(C)c(Cl)c(O)c(C l)c%11OC)[C@@H](C)O%10)[C@@H](C)O9)O[C@@ H]8[C@@H](C)O7)[C@H]6O; c1(c(c(c(c(c1Cl) OC)C(=O)OC%11C(CC(OC%10C(CC3(OC2(CC(OC(C 2O3)C)OC4C(C(OC(C4OC)C)OC9C(C(C(OC6C(OC( C(C)C)=O)C5OC7(OC5CO6)OC(C(C8C7OCO8)(O)C (=O)C)C)OC9COC)OC)O)O)C)OC%10C)O)OC%11C) O)C)Cl)O; Cc1c(c(c(c(c1Cl)O)Cl)OC)C(=O)O [C@@H]2[C@H](O[C@H](C[C@H]2O)O[C@@H]3[C@ H](O[C@]4(C[C@H]3O)O[C@@H]5[C@H](O[C@H]( C[C@]5(O4)C)O[C@@H]6[C@H]([C@@H](O[C@@H] ([C@@H]6OC)C)O[C@@H]7[C@H](O[C@H]([C@H]( [C@H]7O)OC)O[C@H]8[C@@H]([C@H]9[C@H](CO8 )O[C@@]1(O9)[C@H]2[C@H]([C@@]([C@H](O1)C )(C(=O)C)O)OCO2)OC(=O)C(C)C)COC)O)C)C)C; COC[CH]1O[CH](O[CH]2OC[CH]3O[C]4(O[CH]( C)[C](O)([CH]5OCO[CH]45)C(C)=O)O[CH]3[CH ]2OC(=O)C(C)C)[CH](OC)[CH](O)[CH]1O[CH]6 O[CH](C)[CH](OC)[CH](O[CH]7C[C]8(C)O[C]9 (C[CH](O)[CH](O[CH]%10C[CH](O)[CH](OC(=O )c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[CH](C)O%1 0)[CH](C)O9)O[CH]8[CH](C)O7)[CH]6O |
Avilamycin |
| 65 |  6O1 |
2 | C70 H97 Cl2 N O38 | InChI=1S/C70H97Cl2NO38/c1 -24-15-31(74)16-32(75)40( 24)61(82)100-36-22-94-70( 60-53(36)92-23-93-60)108- 37-21-91-63(46(79)52(37)1 09-70)106-65-56(89-13)45( 78)51(35(101-65)20-86-10) 104-64-47(80)55(50(87-11) 27(4)97-64)105-66-57(81)6 8(9)59(30(7)98-66)110-69( 111-68)18-33(76)48(28(5)1 07-69)102-38-17-34(99-39- 19-67(8,73(84)85)58(90-14 )29(6)96-39)49(26(3)95-38 )103-62(83)41-25(2)42(71) 44(77)43(72)54(41)88-12/h 15-16,26-30,33-39,45-53,5 5-60,63-66,74-81H,17-23H2 ,1-14H3/t26-,27-,28-,29?, 30-,33-,34-,35-,36-,37+,3 8+,39-,45+,46-,47-,48-,49 -,50+,51-,52-,53+,55-,56+ ,57-,58?,59-,60-,63+,64+, 65+,66+,67-,68-,69-,70-/m 1/s1; UPADRKHAIMTUCC-PPTKMMIPSA-N |
COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@] 4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]6 OCO[C@@H]46)O[C@H]3[C@H]2O)[C@@H](OC)[C@ @H](O)[C@@H]1O[C@@H]7O[C@H](C)[C@H](OC)[ C@H](O[C@@H]8O[C@H](C)[C@H]9O[C@]%10(C[C @@H](O)[C@H](O[C@H]%11C[C@@H](O[C@@H]%12 C[C@](C)([C@H](OC)[C@H](C)O%12)[N+]([O-] )=O)[C@H](OC(=O)c%13c(C)c(Cl)c(O)c(Cl)c% 13OC)[C@@H](C)O%11)[C@@H](C)O%10)O[C@]9( C)[C@@H]8O)[C@H]7O; Cc1cc(cc(c1C(=O)O[C@ @H]2CO[C@]3([C@H]4[C@H]2OCO4)O[C@H]5CO[C @H]([C@@H]([C@@H]5O3)O)O[C@H]6[C@H]([C@H ]([C@@H]([C@H](O6)COC)O[C@H]7[C@@H]([C@H ]([C@H]([C@H](O7)C)OC)O[C@H]8[C@H]([C@@] 9([C@@H]([C@H](O8)C)O[C@@]1(O9)C[C@H]([C @@H]([C@H](O1)C)O[C@H]1C[C@H]([C@@H]([C@ H](O1)C)OC(=O)c1c(c(c(c(c1OC)Cl)O)Cl)C)O [C@@H]1C[C@@](C(C(O1)C)OC)(C)[N+](=O)[O- ])O)C)O)O)O)OC)O)O; COC[CH]1O[CH](O[CH]2 OC[CH]3O[C]4(OC[CH](OC(=O)c5c(C)cc(O)cc5 O)[CH]6OCO[CH]46)O[CH]3[CH]2O)[CH](OC)[C H](O)[CH]1O[CH]7O[CH](C)[CH](OC)[CH](O[C H]8O[CH](C)[CH]9O[C]%10(C[CH](O)[CH](O[C H]%11C[CH](O[CH]%12C[C](C)([CH](OC)[CH]( C)O%12)[N+]([O-])=O)[CH](OC(=O)c%13c(C)c (Cl)c(O)c(Cl)c%13OC)[CH](C)O%11)[CH](C)O %10)O[C]9(C)[CH]8O)[CH]7O; Cc1cc(cc(c1C( =O)OC2COC3(C4C2OCO4)OC5COC(C(C5O3)O)OC6C (C(C(C(O6)COC)OC7C(C(C(C(O7)C)OC)OC8C(C9 (C(C(O8)C)OC1(O9)CC(C(C(O1)C)OC1CC(C(C(O 1)C)OC(=O)c1c(c(c(c(c1OC)Cl)O)Cl)C)OC1CC (C(C(O1)C)OC)(C)[N+](=O)[O-])O)C)O)O)O)O C)O)O; C1(OC(CC(C1OC(c2c(c(c(O)c(c2C)Cl) Cl)OC)=O)OC3OC(C(C(C3)(C)[N+]([O-])=O)OC )C)OC%13C(CC%12(OC%11(C(C(OC4C(C(OC(C4OC )C)OC5C(C(C(OC5COC)OC7C(C6OC8(OC6CO7)OCC (C9C8OCO9)OC(=O)c%10c(cc(cc%10O)O)C)O)OC )O)O)OC(C%11O%12)C)O)C)OC%13C)O)C |
Evernimicin |
| 66 |  6UQ |
2 | C61 H90 Cl2 O32 | InChI=1S/C61H90Cl2O32/c1- 21(2)53(70)87-49-45-32(92 -61(93-45)52-51(78-20-79- 52)60(72,27(8)64)28(9)91- 61)19-77-56(49)89-57-48(7 6-14)39(68)44(31(83-57)18 -73-11)88-55-40(69)47(43( 74-12)24(5)82-55)85-34-17 -58(10)50(26(7)81-34)94-5 9(95-58)16-30(66)42(25(6) 90-59)84-33-15-29(65)41(2 3(4)80-33)86-54(71)35-22( 3)36(62)38(67)37(63)46(35 )75-13/h21,23-34,39-45,47 -52,55-57,64-69,72H,15-20 H2,1-14H3/t23-,24-,25-,26 -,27+,28-,29-,30-,31-,32+ ,33+,34+,39+,40-,41-,42-, 43+,44-,45-,47-,48+,49-,5 0-,51-,52-,55+,56+,57+,58 -,59-,60-,61-/m1/s1; AEIFATUAVHHRBC-JOYRSTEWSA-N |
COC[CH]1O[CH](O[CH]2OC[CH]3O[C]4(O[CH](C )[C](O)([CH](C)O)[CH]5OCO[CH]45)O[CH]3[C H]2OC(=O)C(C)C)[CH](OC)[CH](O)[CH]1O[CH] 6O[CH](C)[CH](OC)[CH](O[CH]7C[C]8(C)O[C] 9(C[CH](O)[CH](O[CH]%10C[CH](O)[CH](OC(= O)c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[CH](C)O% 10)[CH](C)O9)O[CH]8[CH](C)O7)[CH]6O; Cc1 c(c(c(c(c1Cl)O)Cl)OC)C(=O)O[C@@H]2[C@H]( O[C@H](C[C@H]2O)O[C@@H]3[C@H](O[C@]4(C[C @H]3O)O[C@@H]5[C@H](O[C@H](C[C@]5(O4)C)O [C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6OC)C) O[C@@H]7[C@H](O[C@H]([C@H]([C@H]7O)OC)O[ C@H]8[C@@H]([C@H]9[C@H](CO8)O[C@@]1(O9)[ C@H]2[C@H]([C@]([C@H](O1)C)([C@H](C)O)O) OCO2)OC(=O)C(C)C)COC)O)C)C)C; COC[C@H]1O [C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(O[C@H](C )[C@](O)([C@H](C)O)[C@@H]5OCO[C@@H]45)O[ C@H]3[C@H]2OC(=O)C(C)C)[C@@H](OC)[C@@H]( O)[C@@H]1O[C@@H]6O[C@H](C)[C@H](OC)[C@H] (O[C@H]7C[C@@]8(C)O[C@@]9(C[C@@H](O)[C@H ](O[C@H]%10C[C@@H](O)[C@H](OC(=O)c%11c(C )c(Cl)c(O)c(Cl)c%11OC)[C@@H](C)O%10)[C@@ H](C)O9)O[C@@H]8[C@@H](C)O7)[C@H]6O; Cc1 c(c(c(c(c1Cl)O)Cl)OC)C(=O)OC2C(OC(CC2O)O C3C(OC4(CC3O)OC5C(OC(CC5(O4)C)OC6C(C(OC( C6OC)C)OC7C(OC(C(C7O)OC)OC8C(C9C(CO8)OC1 (O9)C2C(C(C(O1)C)(C(C)O)O)OCO2)OC(=O)C(C )C)COC)O)C)C)C; C%11(OC(c1c(c(c(c(c1C)Cl )O)Cl)OC)=O)C(OC(OC%10C(CC9(OC8C(OC(OC7C (C(OC6C(C(C(OC5C(C4OC3(C2OCOC2C(C(C)O)(C (O3)C)O)OC4CO5)OC(C(C)C)=O)OC6COC)OC)O)O C(C7OC)C)O)CC8(O9)C)C)OC%10C)O)CC%11O)C |
(2R,3S,4R,6S)-4-hydroxy-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7aR)-4'-hydroxy-6-{[(2S,3R,4R,5S,6R)-3-hydroxy-2-{[(2R,3S,4S,5S,6S)-4-hydroxy-6-({(2R,3aS,3a'R,6S,6'R,7R,7'R,7aR,7a'R)-7'-hydroxy-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]octahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}oxy)-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-5-methoxy-6-methyltetrahydro-2H-pyran-4-yl]oxy}-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name); Avilamycin C |
| 67 |  6YG ZINC000019572124 |
2 | C19 H21 N5 O2 S | InChI=1S/C19H21N5O2S/c1-2 6-19-20-9-13(10-21-19)11- 24-6-2-4-14(12-24)18-22-1 5(8-17(25)23-18)16-5-3-7- 27-16/h3,5,7-10,14H,2,4,6 ,11-12H2,1H3,(H,22,23,25) /t14-/m0/s1; NVEPPHORIAFPBH-AWEZNQCLSA-N |
COc1ncc(CN2CCC[C@@H](C2)c3nc(O)cc(n3)c4s ccc4)cn1; COc1ncc(cn1)CN2CCCC(C2)c3nc(cc (n3)O)c4cccs4; COc1ncc(cn1)CN1CCCC(C1)c1 nc(O)cc(n1)c1cccs1; COc1ncc(CN2CCC[CH](C 2)c3nc(O)cc(n3)c4sccc4)cn1; COc1ncc(cn1) CN2CCC[C@@H](C2)c3nc(cc(n3)O)c4cccs4 |
(6P)-2-{(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6-(thiophen-2-yl)pyrimidin-4-ol |
| 68 |  747 |
9 | C12 H9 F2 N3 O3 | InChI=1S/C12H9F2N3O3/c1-1 7-10(5-15-20)16-9(12(17)1 9)4-6-2-7(13)11(18)8(14)3 -6/h2-5,18,20H,1H3/b9-4-, 15-5+; MZFHSQVSFUWKDU-TUUOAFJKSA-N |
CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C= N/O; CN1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C =NO; CN1C(=O)C(=Cc2cc(F)c(O)c(F)c2)N=C1C =NO; CN1C(=O)\C(=C\c2cc(F)c(O)c(F)c2)N=C 1\C=N\O; Fc2cc([C@H]=C1C(=O)N(C(=N1)\C=N \O)C)cc(c2O)F |
(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-[(E)-(hydroxyimino)methyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one |
| 69 |  74G |
2 | C38 H51 N6 O6 S2 | InChI=1S/C38H50N6O6S2/c1- 43-17-14-27(28-8-2-3-9-30 (28)43)24-36-44(31-10-4-5 -11-32(31)52-36)25-35(46) 40-16-19-49-21-23-50-22-2 0-48-18-15-39-34(45)13-7- 6-12-33-37-29(26-51-33)41 -38(47)42-37/h2-5,8-11,14 ,17,29,33,36-37H,6-7,12-1 3,15-16,18-26H2,1H3,(H3-, 39,40,41,42,45,46,47)/p+1 /t29-,33-,36-,37-/m0/s1; BXBHTLUUPXOIJA-SDUHKGLLSA-O |
C[n+]1ccc(c2c1cccc2)C[C@H]3N(c4ccccc4S3) CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]5[C@@H] 6[C@H](CS5)NC(=O)N6; C[n+]1ccc(C[C@@H]2S c3ccccc3N2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C @@H]4SC[C@@H]5NC(=O)N[C@H]45)c6ccccc16; C12NC(NC1C(SC2)CCCCC(NCCOCCOCCOCCNC(=O)C N3C(Sc4c3cccc4)Cc5cc[n+](C)c6c5cccc6)=O) =O; C[n+]1ccc(c2c1cccc2)CC3N(c4ccccc4S3) CC(=O)NCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC (=O)N6; C[n+]1ccc(C[CH]2Sc3ccccc3N2CC(=O )NCCOCCOCCOCCNC(=O)CCCC[CH]4SC[CH]5NC(=O )N[CH]45)c6ccccc16 |
4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium |
| 70 |  773 ZINC000009574816 |
1 | C42 H59 N3 O10 | InChI=1S/C42H59N3O10/c1-1 1-32-42(8)36(44-40(50)55- 42)25(4)33(46)23(2)21-41( 7,51-18-14-15-28-20-29-16 -12-13-17-30(29)43-22-28) 37(26(5)34(47)27(6)38(49) 53-32)54-39-35(48)31(45(9 )10)19-24(3)52-39/h12-17, 20,22-27,31-32,35-37,39,4 8H,11,18-19,21H2,1-10H3,( H,44,50)/b15-14+/t23-,24- ,25+,26+,27-,31+,32-,35-, 36-,37-,39+,41-,42-/m1/s1; PENDGIOBPJLVBT-ONLVEXIXSA-N |
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H] (C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1) C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C) C)O)(C)OC\C=C\c4cc5ccccc5nc4)C)C)NC(=O)O 2)C; CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(= O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OCC=C c4cc5ccccc5nc4)C)C)NC(=O)O2)C; CC[C@H]1O C(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H] 2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C) (C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@ ]13C)OC\C=C\c4cnc5ccccc5c4; O=C4C(C(OC1O C(CC(N(C)C)C1O)C)C(OC\C=C\c2cc3ccccc3nc2 )(C)CC(C(=O)C(C)C5NC(=O)OC5(C)C(OC(=O)C4 C)CC)C)C; CC[CH]1OC(=O)[CH](C)C(=O)[CH]( C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C) [C](C)(C[CH](C)C(=O)[CH](C)[CH]3NC(=O)O[ C]13C)OCC=Cc4cnc5ccccc5c4 |
CETHROMYCIN; ABT-773 |
| 71 |  7AL CHEMBL514096 ZINC000005762419 |
2 | C20 H30 Cl N O4 | InChI=1S/C20H30ClNO4/c1-1 0-13(6-15(24)12-5-17(25)2 2-18(12)26)20(4)9-11(21)8 -19(2,3)16(20)7-14(10)23/ h11-16,23-24H,1,5-9H2,2-4 H3,(H,22,25,26)/t11-,12+, 13-,14-,15-,16-,20+/m0/s1; LCBZIVZSFYGPBC-LWHFJPTFSA-N |
CC1(CC(CC2(C1CC(C(=C)C2CC(C3CC(=O)NC3=O) O)O)C)Cl)C; C[C@]12C[C@H](CC([C@@H]1C[C@ @H](C(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3= O)O)O)(C)C)Cl; OC(CC2C1(C(C(C)(C)CC(C1)C l)CC(O)\C2=C)C)C3CC(NC3=O)=O; CC1(C)C[CH ](Cl)C[C]2(C)[CH](C[CH](O)[CH]3CC(=O)NC3 =O)C(=C)[CH](O)C[CH]12; CC1(C)C[C@H](Cl) C[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3 =O)C(=C)[C@@H](O)C[C@@H]12 |
Chlorolissoclimide |
| 72 |  7DG CHEMBL219544 DB02245 ZINC000018187616 |
3 | C6 H6 N4 O | InChI=1S/C6H6N4O/c7-6-9-4 -3(1-2-8-4)5(11)10-6/h2H, 1H2,(H3,7,9,10,11); LOSIULRWFAEMFL-UHFFFAOYSA-N |
C1C=NC2=C1C(=O)NC(=N2)N; O=C2C1=C(N=CC1) N=C(N2)N; NC1=NC2=C(CC=N2)C(=O)N1 |
7-DEAZAGUANINE |
| 73 |  7MB CHEMBL1096256 |
2 | C12 H13 Br N4 O3 | InChI=1S/C12H13BrN4O3/c1- 16-11(19)15-9-8-6(4-12(9, 16)20)17-5(10(18)14-8)2-3 -7(17)13/h2-3,6,8-9,20H,4 H2,1H3,(H,14,18)(H,15,19) /t6-,8-,9+,12+/m1/s1; MPASKXAEPUAMBS-WJOUQXRDSA-N |
CN1C(=O)NC2C1(CC3C2NC(=O)c4n3c(cc4)Br)O; CN1C(=O)N[C@@H]2[C@]1(C[C@@H]3[C@H]2NC( =O)c4n3c(cc4)Br)O; CN1C(=O)N[CH]2[CH]3NC (=O)c4ccc(Br)n4[CH]3C[C]12O; CN1C(=O)N[C @H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@ ]12O |
Agelastatin A |
| 74 |  7PD CHEMBL464251 ZINC000014419577 |
1 | C6 H5 N5 O2 | InChI=1S/C6H5N5O2/c7-6-10 -4-3(5(13)11-6)8-1-2(12)9 -4/h1H,(H4,7,9,10,11,12,1 3); GLKCOBIIZKYKFN-UHFFFAOYSA-N |
NC1=NC2=C(N=CC(=O)N2)C(=O)N1; C1=NC2=C(N C1=O)N=C(NC2=O)N; C2=NC=1C(=O)NC(=NC=1NC 2=O)N |
2-aminopteridine-4,7(3H,8H)-dione; isoxanthopterin |
| 75 |  80P |
9 | C28 H32 F3 N3 O7 | InChI=1S/C28H32F3N3O7/c1- 3-34(4-2)21-14-9-11-8-13- 18(16(35)10-12(15-6-5-7-3 3-15)20(13)28(29,30)31)22 (36)17(11)24(38)27(14,41) 25(39)19(23(21)37)26(32)4 0/h10-11,14-15,21,33,35,3 7-38,41H,3-9H2,1-2H3,(H2, 32,40)/t11-,14-,15-,21-,2 7-/m0/s1; IDWTZCZXXFOLNV-DOYYSQEVSA-N |
CCN(CC)C1C2CC3Cc4c(c(cc(c4C(F)(F)F)C5CCC N5)O)C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O ; CCN(CC)[CH]1[CH]2C[CH]3Cc4c(c(O)cc([CH ]5CCCN5)c4C(F)(F)F)C(=O)C3=C(O)[C]2(O)C( =O)C(=C1O)C(N)=O; CCN(CC)[C@H]1[C@@H]2C[ C@@H]3Cc4c(c(cc(c4C(F)(F)F)[C@@H]5CCCN5) O)C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O) O; CCN(CC)[C@H]1[C@@H]2C[C@@H]3Cc4c(c(O) cc([C@@H]5CCCN5)c4C(F)(F)F)C(=O)C3=C(O)[ C@]2(O)C(=O)C(=C1O)C(N)=O; NC(=O)C=1C(=O )C2(O)C(O)=C3C(=O)c4c(CC3CC2C(N(CC)CC)C= 1O)c(c(cc4O)C1CCCN1)C(F)(F)F |
(4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide; TP-6076 |
| 76 |  84D CHEMBL560976 DB13270 ZINC000008214383 |
40 | C18 H37 N5 O8 | InChI=1S/C18H37N5O8/c19-4 -6-1-2-7(20)17(28-6)30-15 -8(21)3-9(22)16(14(15)27) 31-18-13(26)11(23)12(25)1 0(5-24)29-18/h6-18,24-27H ,1-5,19-23H2/t6-,7+,8-,9+ ,10+,11-,12+,13+,14-,15+, 16-,17+,18+/m0/s1; JJCQSGDBDPYCEO-XVZSLQNASA-N |
NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]2[C@ @H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[ C@@H](O)[C@H](N)[C@H]3O)[C@H]2O; C1CC(C( OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N )O)N)N)N; NC[CH]1CC[CH](N)[CH](O1)O[CH]2 [CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH]( O)[CH](N)[CH]3O)[CH]2O; C1C[C@H]([C@H](O [C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C @H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H]( O3)CO)O)N)O)N)N)N; C3C(N)C(OC2C(N)CC(C(O C1OC(C(O)C(C1O)N)CO)C2O)N)OC(C3)CN |
Dibekacin; (1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside |
| 77 |  84G CHEMBL426926 DB06696 ZINC000009575047 |
42 | C22 H44 N6 O10 | InChI=1S/C22H44N6O10/c23- 4-3-12(30)20(34)28-11-5-1 0(26)18(37-21-9(25)2-1-8( 6-24)35-21)17(33)19(11)38 -22-16(32)14(27)15(31)13( 7-29)36-22/h8-19,21-22,29 -33H,1-7,23-27H2,(H,28,34 )/t8-,9+,10-,11+,12-,13+, 14-,15+,16+,17-,18+,19-,2 1+,22+/m0/s1; MKKYBZZTJQGVCD-XTCKQBCOSA-N |
C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3 )CO)O)N)O)NC(=O)C(CCN)O)N)N; C1C[C@H]([C @H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@ H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([ C@H](O3)CO)O)N)O)NC(=O)[C@H](CCN)O)N)N; C(CN)C(C(=O)NC3C(OC1OC(C(C(C1O)N)O)CO)C( O)C(OC2OC(CCC2N)CN)C(C3)N)O; NCC[C@H](O) C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@ H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]3O[C @H](CO)[C@@H](O)[C@H](N)[C@H]3O; NCC[CH] (O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2O[CH](C N)CC[CH]2N)[CH](O)[CH]1O[CH]3O[CH](CO)[C H](O)[CH](N)[CH]3O |
Arbekacin; (2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide |
| 78 |  86P CHEMBL448348 |
4 | C20 H28 N10 O21 P4 | InChI=1S/C20H28N10O21P4/c 21-19-25-13-7(15(35)27-19 )23-3-29(13)17-11(33)9(31 )5(47-17)1-45-52(37,38)49 -54(41,42)51-55(43,44)50- 53(39,40)46-2-6-10(32)12( 34)18(48-6)30-4-24-8-14(3 0)26-20(22)28-16(8)36/h3- 6,9-12,17-18,31-34H,1-2H2 ,(H,37,38)(H,39,40)(H,41, 42)(H,43,44)(H3,21,25,27, 35)(H3,22,26,28,36)/t5-,6 -,9-,10-,11-,12-,17-,18-/ m1/s1; OLGWXCQXRSSQPO-MHARETSRSA-N |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P] (O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O) OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C( =O)NC(=Nc56)N)[C@@H](O)[C@H]3O; c1nc2c(n 1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O) OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H ]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O) O)O)O)N=C(NC2=O)N; c1nc2c(n1C3C(C(C(O3)C OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4 C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N=C (NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH ](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P] (O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6 C(=O)NC(=Nc56)N)[CH](O)[CH]3O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate |
| 79 |  86S ZINC000085552169 |
2 | C20 H26 N10 O15 P2 | InChI=1S/C20H26N10O15P2/c 21-19-25-13-7(15(35)27-19 )23-3-29(13)17-11(33)9(31 )5(43-17)1-41-46(37,38)45 -47(39,40)42-2-6-10(32)12 (34)18(44-6)30-4-24-8-14( 30)26-20(22)28-16(8)36/h3 -6,9-12,17-18,31-34H,1-2H 2,(H,37,38)(H,39,40)(H3,2 1,25,27,35)(H3,22,26,28,3 6)/t5-,6-,9-,10-,11-,12-, 17-,18-/m1/s1; LFEYGVXBDRXHGF-MHARETSRSA-N |
P(OP(O)(OCC1C(O)C(O)C(O1)n2cnc3c2N=C(NC3 =O)N)=O)(O)(=O)OCC6OC(n5c4N=C(NC(=O)c4nc 5)N)C(C6O)O; c1nc2c(n1[C@H]3[C@@H]([C@@H ]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[ C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N )O)O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O) N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O) OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C( =O)NC(=Nc56)N)[C@@H](O)[C@H]3O; c1nc2c(n 1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C (O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N=C(NC2= O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[ P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O) [CH]4O)n5cnc6C(=O)NC(=Nc56)N)[CH](O)[CH] 3O |
[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
| 80 |  8AN ZINC000004097312 |
12 | C10 H15 N6 O6 P | InChI=1S/C10H15N6O6P/c11- 5-4(1-21-23(18,19)20)22-1 0(7(5)17)16-3-15-6-8(12)1 3-2-14-9(6)16/h2-5,7,10,1 7H,1,11H2,(H2,12,13,14)(H 2,18,19,20)/t4-,5-,7-,10- /m1/s1; WIVGZDLLXCRANL-QYYRPYCUSA-N |
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3N ; N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O) n2cnc3c(N)ncnc23; c1nc(c2c(n1)n(cn2)C3C( C(C(O3)COP(=O)(O)O)N)O)N; N[C@H]1[C@@H]( O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N )ncnc23; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]( [C@@H]([C@H](O3)COP(=O)(O)O)N)O)N |
3'-amino-3'-deoxyadenosine 5'-(dihydrogen phosphate) |
| 81 |  8OS ZINC000584905502 |
12 | C14 H18 N7 O7 P | InChI=1S/C14H18N7O7P/c1-5 -12(17-3-16-5)29(25,26)27 -2-6-8(22)9(23)13(28-6)21 -4-18-7-10(21)19-14(15)20 -11(7)24/h3-4,6,8-9,13,22 -23H,2H2,1H3,(H,16,17)(H, 25,26)(H3,15,19,20,24)/t6 -,8-,9-,13-/m1/s1; MUFMHNGPMISZRD-HTVVRFAVSA-N |
Cc1nc[nH]c1[P](O)(=O)OC[C@H]2O[C@H]([C@H ](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N; Cc1c ([nH]cn1)P(=O)(O)OC[C@@H]2[C@H]([C@H]([C @@H](O2)n3cnc4c3N=C(NC4=O)N)O)O; Cc1nc[n H]c1[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O )n3cnc4C(=O)NC(=Nc34)N; Cc1c([nH]cn1)P(= O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O) O; O=C1NC(N)=Nc2c1ncn2C3OC(C(C3O)O)COP(c 4ncnc4C)(O)=O |
5'-O-[(S)-hydroxy(4-methyl-1H-imidazol-5-yl)phosphoryl]guanosine |
| 82 |  8UZ CHEMBL2333426 ZINC000095588301 |
45 | C18 H37 N5 O10 | InChI=1S/C18H37N5O10/c19- 2-6-12(27)13(28)9(23)17(3 0-6)32-15-5(21)1-4(20)10( 25)16(15)33-18-14(29)8(22 )11(26)7(3-24)31-18/h4-18 ,24-29H,1-3,19-23H2/t4-,5 +,6-,7-,8+,9-,10+,11-,12- ,13-,14-,15-,16-,17-,18+/ m1/s1; NFBWMUNZOXWDAP-BXZIPUBNSA-N |
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3 C(C(C(C(O3)CO)O)N)O)O)N; C1[C@H]([C@@H]( [C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H ]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H] ([C@H]([C@@H]([C@H](O3)CO)O)N)O)O)N; NC[ C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[ C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O) [C@H](N)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1 O; NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH ](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](N)[C H]3O)[CH](N)[CH](O)[CH]1O |
TC007 |
| 83 |  917 |
1 | C15 H15 N3 O3 S | InChI=1S/C15H15N3O3S/c1-1 0(19)17-6-13-8-18(15(20)2 1-13)12-4-2-11(3-5-12)14- 7-16-9-22-14/h2-5,7,9,13H ,6,8H2,1H3,(H,17,19)/t13- /m0/s1; WTZZWIUUAPRUHM-ZDUSSCGKSA-N |
CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(cc2)c3scnc 3; CC(=O)NCC1CN(C(=O)O1)c2ccc(cc2)c3cncs 3; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc2)c3 cncs3; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc 2)c3scnc3; c2cc(c1cncs1)ccc2N3CC(CNC(C)= O)OC3=O |
N-({(5S)-2-oxo-3-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamide; Llinezolid-114 |
| 84 |  95H |
1 | C16 H22 N2 O8 S | InChI=1S/C16H22N2O8S/c1-7 (19)10(14-12(21)11(20)13( 22)16(26-14)27-2)17-15(23 )8-3-5-9(6-4-8)18(24)25/h 3-7,10-14,16,19-22H,1-2H3 ,(H,17,23)/t7-,10-,11+,12 -,13-,14-,16-/m1/s1; KAMQPAUJKUPLQE-CVTPPLIDSA-N |
CC(C(C1C(C(C(C(O1)SC)O)O)O)NC(=O)c2ccc(c c2)[N+](=O)[O-])O; C[C@H]([C@H]([C@@H]1[ C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)NC( =O)c2ccc(cc2)[N+](=O)[O-])O; CS[CH]1O[CH ]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)c2ccc( cc2)[N+]([O-])=O)[CH](C)O; CS[C@H]1O[C@@ H]([C@H](O)[C@H](O)[C@H]1O)[C@H](NC(=O)c 2ccc(cc2)[N+]([O-])=O)[C@@H](C)O |
~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propy l]-4-nitro-benzamide; RB02 |
| 85 |  96T |
1 | C29 H37 N2 O2 | InChI=1S/C29H37N2O2/c1-28 (2)22-12-5-7-14-24(22)30( 18-10-20-32)26(28)16-9-17 -27-29(3,4)23-13-6-8-15-2 5(23)31(27)19-11-21-33/h5 -9,12-17,32-33H,10-11,18- 21H2,1-4H3/q+1; RABDLLNSNYDNIC-UHFFFAOYSA-N |
CC1(c2ccccc2[N+](=C1C=CC=C3C(c4ccccc4N3C CCO)(C)C)CCCO)C; CC1(C)C(=CC=CC2=[N+](CC CO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14; CC1( c2ccccc2[N+](=C1/C=C/C=C\3/C(c4ccccc4N3C CCO)(C)C)CCCO)C; CC1(C)/C(=C/C=C/C2=[N+] (CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14 |
3-[(2~{Z})-2-[(~{E})-3-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indol-1-yl]propan-1-ol |
| 86 |  97C |
2 | C13 H26 O4 | InChI=1S/C13H26O4/c1-3-5- 8-13(15)17-11-10-16-9-6-7 -12(14)4-2/h12,14H,3-11H2 ,1-2H3/t12-/m1/s1; YLPZLGOYSCHQFQ-GFCCVEGCSA-N |
CCCCC(=O)OCCOCCC[C@@H](CC)O; CCCCC(=O)OC COCCC[C@H](O)CC; O=C(OCCOCCCC(O)CC)CCCC; CCCCC(=O)OCCOCCCC(CC)O; CCCCC(=O)OCCOCC C[CH](O)CC |
2-{[(4R)-4-hydroxyhexyl]oxy}ethyl pentanoate |
| 87 |  9QC CHEMBL374107 DB01667 |
1 | C4 H4 N6 O | InChI=1S/C4H4N6O/c5-4-6-2 -1(3(11)7-4)8-10-9-2/h(H4 ,5,6,7,8,9,10,11); LPXQRXLUHJKZIE-UHFFFAOYSA-N |
c12c([nH]nn1)N=C(NC2=O)N; NC1=Nc2[nH]nnc 2C(=O)N1 |
5-azanyl-3,6-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one |
| 88 |  A CHEMBL752 DB00131 ZINC000003860156 |
65 | C10 H14 N5 O7 P | InChI=1S/C10H14N5O7P/c11- 8-5-9(13-2-12-8)15(3-14-5 )10-7(17)6(16)4(22-10)1-2 1-23(18,19)20/h2-4,6-7,10 ,16-17H,1H2,(H2,11,12,13) (H2,18,19,20)/t4-,6-,7-,1 0-/m1/s1; UDMBCSSLTHHNCD-KQYNXXCUSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O )[CH](O)[CH]3O; O=P(O)(O)OCC1OC(n2cnc3c( N)ncnc32)C(O)C1O; Nc1ncnc2n(cnc12)[C@@H] 3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(O)O)O)O)N; c1nc(c2c(n1)n( cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N |
ADENOSINE-5'-MONOPHOSPHATE |
| 89 |  A1A1F |
2 | C25 H42 N2 O7 | InChI=1S/C25H42N2O7/c1-13 (2)10-15-7-9-32-22-16(11- 15)12-26-18(22)24(31)27-1 7-14(3)6-4-5-8-33-25-21(3 0)19(28)20(29)23(17)34-25 /h4,6,13-23,25-26,28-30H, 5,7-12H2,1-3H3,(H,27,31)/ b6-4-/t14-,15+,16+,17-,18 +,19+,20-,21-,22-,23-,25+ /m1/s1; UORRPMFGOXZTOE-HXXHCSKISA-N |
CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH ]3[CH](C)C=CCCO[CH]4O[CH]3[CH](O)[CH](O) [CH]4O)C1; C[C@@H]1/C=C\CCO[C@@H]2[C@@H] ([C@H]([C@H]([C@@H]([C@@H]1NC(=O)[C@@H]3 [C@H]4[C@@H](C[C@@H](CCO4)CC(C)C)CN3)O2) O)O)O; CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C @@H]2C(=O)N[C@@H]3[C@H](C)\C=C/CCO[C@H]4 O[C@H]3[C@H](O)[C@H](O)[C@H]4O)C1; CC(C) CC1CC2CNC(C2OCC1)C(=O)NC1C2OC(OCCC=CC1C) C(O)C(O)C2O; CC1C=CCCOC2C(C(C(C(C1NC(=O) C3C4C(CC(CCO4)CC(C)C)CN3)O2)O)O)O |
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name) |
| 90 |  A1A1J |
2 | C26 H44 N2 O6 | InChI=1S/C26H44N2O6/c1-14 (2)11-16-9-10-33-24-17(12 -16)13-27-20(24)26(32)28- 19-15(3)7-5-4-6-8-18-21(2 9)22(30)23(31)25(19)34-18 /h5,7,14-25,27,29-31H,4,6 ,8-13H2,1-3H3,(H,28,32)/b 7-5-/t15-,16+,17+,18-,19- ,20+,21+,22-,23-,24-,25-/ m1/s1; GTINHTWOKOOASZ-WRUZVUBKSA-N |
CC(C)CC1CC2CNC(C2OCC1)C(=O)NC1C2OC(CCCC= CC1C)C(O)C(O)C2O; CC1C=CCCCC2C(C(C(C(C1N C(=O)C3C4C(CC(CCO4)CC(C)C)CN3)O2)O)O)O; CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C( =O)N[C@@H]3[C@H](C)\C=C/CCC[C@H]4O[C@H]3 [C@H](O)[C@H](O)[C@H]4O)C1; C[C@@H]1/C=C \CCC[C@@H]2[C@@H]([C@H]([C@H]([C@@H]([C@ @H]1NC(=O)[C@@H]3[C@H]4[C@@H](C[C@@H](CC O4)CC(C)C)CN3)O2)O)O)O; CC(C)C[CH]1CCO[C H]2[CH](CN[CH]2C(=O)N[CH]3[CH](C)C=CCCC[ CH]4O[CH]3[CH](O)[CH](O)[CH]4O)C1 |
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,2R,3R,4Z,9R,10R,11R,12R)-10,11,12-trihydroxy-3-methyl-13-oxabicyclo[7.3.1]tridec-4-en-2-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide |
| 91 |  A1A1K |
2 | C25 H42 N2 O6 Se | InChI=1S/C25H42N2O6Se/c1- 13(2)10-15-7-8-32-22-16(1 1-15)12-26-18(22)24(31)27 -17-14(3)6-4-5-9-34-25-21 (30)19(28)20(29)23(17)33- 25/h4,6,13-23,25-26,28-30 H,5,7-12H2,1-3H3,(H,27,31 )/b6-4-/t14-,15+,16+,17-, 18+,19+,20-,21-,22-,23-,2 5-/m1/s1; DWSVZZQFMWHDFH-JBYNEVPESA-N |
CC1C=CCC[Se]C2C(C(C(C(C1NC(=O)C3C4C(CC(C CO4)CC(C)C)CN3)O2)O)O)O; C[C@@H]1/C=C\CC [Se][C@@H]2[C@@H]([C@H]([C@H]([C@@H]([C@ @H]1NC(=O)[C@@H]3[C@H]4[C@@H](C[C@@H](CC O4)CC(C)C)CN3)O2)O)O)O; CC(C)C[C@@H]1CCO [C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]3[C@H] (C)\C=C/CC[Se][C@H]4O[C@H]3[C@H](O)[C@H] (O)[C@H]4O)C1; CC(C)CC1CC2CNC(C2OCC1)C(= O)NC1C2OC([Se]CCC=CC1C)C(O)C(O)C2O; CC(C )C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH]3[C H](C)C=CCC[Se][CH]4O[CH]3[CH](O)[CH](O)[ CH]4O)C1 |
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-selenabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name) |
| 92 |  A1A1L |
2 | C26 H43 F N2 O6 S | InChI=1S/C26H43FN2O6S/c1- 13(2)9-15-7-8-34-23-16(10 -15)11-28-19(23)25(33)29- 18-14(3)5-4-6-17(27)12-36 -26-22(32)20(30)21(31)24( 18)35-26/h4-5,13-24,26,28 ,30-32H,6-12H2,1-3H3,(H,2 9,33)/b5-4-/t14-,15+,16+, 17-,18-,19+,20+,21-,22-,2 3-,24-,26-/m1/s1; GLEYKIFUQKWPHN-JPYIKDSJSA-N |
CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH ]3[CH](C)C=CC[CH](F)CS[CH]4O[CH]3[CH](O) [CH](O)[CH]4O)C1; CC(C)CC1CC2CNC(C2OCC1) C(=O)NC1C2OC(SCC(F)CC=CC1C)C(O)C(O)C2O; CC1C=CCC(CSC2C(C(C(C(C1NC(=O)C3C4C(CC(CC O4)CC(C)C)CN3)O2)O)O)O)F; C[C@@H]1/C=C\C [C@H](CS[C@@H]2[C@@H]([C@H]([C@H]([C@@H] ([C@@H]1NC(=O)[C@@H]3[C@H]4[C@@H](C[C@@H ](CCO4)CC(C)C)CN3)O2)O)O)O)F; CC(C)C[C@@ H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H] 3[C@H](C)\C=C/C[C@@H](F)CS[C@H]4O[C@H]3[ C@H](O)[C@H](O)[C@H]4O)C1 |
(4S,5aS,8S,8aR)-N-[(1R,4R,6Z,8R,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name) |
| 93 |  A1AD3 |
2 | C12 H10 N6 O | InChI=1S/C12H10N6O/c13-10 -9(11(14)19)17-6-18(10)8- 4-7-2-1-3-15-12(7)16-5-8/ h1-6H,13H2,(H2,14,19); XEVIHIZMGQWKDF-UHFFFAOYSA-N |
c1cc2cc(cnc2nc1)n3cnc(c3N)C(=O)N; NC(=O) c1ncn(c2cnc3ncccc3c2)c1N |
(1M)-5-amino-1-(1,8-naphthyridin-3-yl)-1H-imidazole-4-carboxamide |
| 94 |  A1AE0 |
2 | C53 H76 N4 O15 | InChI=1S/C53H76N4O15/c1-1 3-40-53(8)46(71-51(64)72- 53)31(4)41(55-66-12)29(2) 27-52(7,65-11)45(70-49-43 (59)39(56(9)10)25-30(3)67 -49)32(5)44(33(6)48(62)68 -40)69-50(63)54-24-18-16- 14-15-17-19-34-20-23-36-3 8(26-34)57(35-21-22-35)28 -37(42(36)58)47(60)61/h20 ,23,26,28-33,35,39-40,43- 46,49,59H,13-16,18,21-22, 24-25,27H2,1-12H3,(H,54,6 3)(H,60,61)/b55-41+/t29-, 30-,31+,32+,33-,39+,40-,4 3-,44+,45-,46-,49+,52-,53 -/m1/s1; TYNGZJWSKWCGOH-NPZJNIBRSA-N |
CC[C@@H]1[C@@]2([C@@H]([C@H](/C(=N/OC)/[ C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C (=O)O1)C)OC(=O)NCCCCCC#Cc3ccc4c(c3)N(C=C (C4=O)C(=O)O)C5CC5)C)O[C@H]6[C@@H]([C@H] (C[C@H](O6)C)N(C)C)O)(C)OC)C)C)OC(=O)O2) C; CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCC C#Cc2ccc3C(=O)C(=CN(C4CC4)c3c2)C(O)=O)[C H](C)[CH](O[CH]5O[CH](C)C[CH]([CH]5O)N(C )C)[C](C)(C[CH](C)C(=NOC)[CH](C)[CH]6OC( =O)O[C]16C)OC; O=C(O)C1=CN(C2CC2)c2cc(cc c2C1=O)C#CCCCCCNC(=O)OC1C(C)C(=O)OC(CC)C 2(C)OC(=O)OC2C(C)\C(=N\OC)C(C)CC(C)(OC)C (OC2OC(C)CC(N(C)C)C2O)C1C; CCC1C2(C(C(C( =NOC)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCC C#Cc3ccc4c(c3)N(C=C(C4=O)C(=O)O)C5CC5)C) OC6C(C(CC(O6)C)N(C)C)O)(C)OC)C)C)OC(=O)O 2)C; CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O) NCCCCCC#Cc2ccc3C(=O)C(=CN(C4CC4)c3c2)C(O )=O)[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@ @H]([C@H]5O)N(C)C)[C@@](C)(C[C@@H](C)\C( =N/OC)[C@H](C)[C@H]6OC(=O)O[C@]16C)OC |
1-cyclopropyl-7-{7-[({[(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]hept-1-yn-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name); macrolone MCX-91 |
| 95 |  A1AE1 |
4 | C54 H81 F N6 O15 | InChI=1S/C54H81FN6O15/c1- 13-41-54(8)47(75-52(68)76 -54)31(4)42(57-70-12)29(2 )27-53(7,69-11)46(74-50-4 4(63)40(58(9)10)24-30(3)7 1-50)32(5)45(33(6)49(66)7 2-41)73-51(67)56-18-14-15 -19-59-20-22-60(23-21-59) 39-26-38-35(25-37(39)55)4 3(62)36(48(64)65)28-61(38 )34-16-17-34/h25-26,28-34 ,40-41,44-47,50,63H,13-24 ,27H2,1-12H3,(H,56,67)(H, 64,65)/b57-42+/t29-,30-,3 1+,32+,33-,40+,41-,44-,45 +,46-,47-,50+,53-,54-/m1/ s1; RVEYYYFSPNYNOZ-PXZPORDJSA-N |
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCC N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F) C5CC5)[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[ C@@H]([C@H]6O)N(C)C)[C@@](C)(C[C@@H](C)\ C(=N/OC)[C@H](C)[C@H]7OC(=O)O[C@]17C)OC; CCC1C2(C(C(C(=NOC)C(CC(C(C(C(C(C(=O)O1) C)OC(=O)NCCCCN3CCN(CC3)c4cc5c(cc4F)C(=O) C(=CN5C6CC6)C(=O)O)C)OC7C(C(CC(O7)C)N(C) C)O)(C)OC)C)C)OC(=O)O2)C; CC[CH]1OC(=O)[ CH](C)[CH](OC(=O)NCCCCN2CCN(CC2)c3cc4N(C =C(C(O)=O)C(=O)c4cc3F)C5CC5)[CH](C)[CH]( O[CH]6O[CH](C)C[CH]([CH]6O)N(C)C)[C](C)( C[CH](C)C(=NOC)[CH](C)[CH]7OC(=O)O[C]17C )OC; CC[C@@H]1[C@@]2([C@@H]([C@H](/C(=N/ OC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C @H](C(=O)O1)C)OC(=O)NCCCCN3CCN(CC3)c4cc5 c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)O[C@H]7 [C@@H]([C@H](C[C@H](O7)C)N(C)C)O)(C)OC)C )C)OC(=O)O2)C; O=C(O)C1=CN(C2CC2)c2cc(c( F)cc2C1=O)N1CCN(CC1)CCCCNC(=O)OC1C(C)C(= O)OC(CC)C2(C)OC(=O)OC2C(C)\C(=N\OC)C(C)C C(C)(OC)C(OC2OC(C)CC(N(C)C)C2O)C1C |
1-cyclopropyl-7-(4-{4-[({[(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]butyl}piperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name); macrolone MCX-128 |
| 96 |  A1AEC |
3 | C30 H25 F N5 O S | InChI=1S/C30H24FN5OS/c1-3 4-17-14-21(22-8-2-3-10-25 (22)34)18-30-35(27-11-4-5 -13-28(27)38-30)20-29(37) 32-19-23-24(31)9-6-12-26( 23)36-16-7-15-33-36/h2-18 H,19-20H2,1H3/p+1; WJZSCZPHSLKFLO-UHFFFAOYSA-O |
CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4 c(cccc4F)n5cccn5)/c6c1cccc6; CN1C=CC(=Cc 2sc3ccccc3[n+]2CC(=O)NCc4c(F)cccc4n5cccn 5)c6ccccc16; Fc1cccc(n2cccn2)c1CNC(=O)C[ n+]1c2ccccc2sc1\C=C1/C=CN(C)c2ccccc21; C N1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4c(c ccc4F)n5cccn5)c6c1cccc6; CN1C=CC(=C\c2sc 3ccccc3[n+]2CC(=O)NCc4c(F)cccc4n5cccn5)/ c6ccccc16 |
3-[2-({[(6P)-2-fluoro-6-(1H-pyrazol-1-yl)phenyl]methyl}amino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium; 365A-061 |
| 97 |  A1AED |
3 | C27 H24 N3 O S | InChI=1S/C27H23N3OS/c1-29 -16-15-21(22-11-5-6-12-23 (22)29)17-27-30(24-13-7-8 -14-25(24)32-27)19-26(31) 28-18-20-9-3-2-4-10-20/h2 -17H,18-19H2,1H3/p+1; ODRPVHJDFXJROA-UHFFFAOYSA-O |
CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4cc ccc4)c5c1cccc5; CN1C=C/C(=C\c2[n+](c3ccc cc3s2)CC(=O)NCc4ccccc4)/c5c1cccc5; CN1C= C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4) c5ccccc15; CN1C=C/C(=C\c2sc3ccccc3[n+]2C C(=O)NCc2ccccc2)c2ccccc21; CN1C=CC(=Cc2s c3ccccc3[n+]2CC(=O)NCc4ccccc4)c5ccccc15 |
3-[2-(benzylamino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium; 365A-084 |
| 98 |  A1AEE |
3 | C30 H26 N5 O S | InChI=1S/C30H25N5OS/c1-33 -18-15-22(24-10-3-5-12-26 (24)33)19-30-34(27-13-6-7 -14-28(27)37-30)21-29(36) 31-20-23-9-2-4-11-25(23)3 5-17-8-16-32-35/h2-19H,20 -21H2,1H3/p+1; IPCKTFJCCLGQKH-UHFFFAOYSA-O |
CN1C=C/C(=C\c2sc3ccccc3[n+]2CC(=O)NCc2cc ccc2n2cccn2)c2ccccc21; CN1C=C\C(=C/c2sc3 ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn5)c6ccc cc16; CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(= O)NCc4ccccc4n5cccn5)/c6c1cccc6; CN1C=CC( =Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn 5)c6ccccc16; CN1C=CC(=Cc2[n+](c3ccccc3s2 )CC(=O)NCc4ccccc4n5cccn5)c6c1cccc6 |
2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-[2-oxo-2-({[(2P)-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)ethyl]-1,3-benzothiazol-3-ium; 365A-087 |
| 99 |  A1AEF |
3 | C27 H23 F N3 O S | InChI=1S/C27H22FN3OS/c1-3 0-15-14-19(21-9-3-5-11-23 (21)30)16-27-31(24-12-6-7 -13-25(24)33-27)18-26(32) 29-17-20-8-2-4-10-22(20)2 8/h2-16H,17-18H2,1H3/p+1; OXVKKJDNZJSEON-UHFFFAOYSA-O |
CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4cc ccc4F)c5ccccc15; CN1C=CC(=Cc2[n+](c3cccc c3s2)CC(=O)NCc4ccccc4F)c5c1cccc5; CN1C=C C(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4F)c5 ccccc15; Fc1ccccc1CNC(=O)C[n+]1c2ccccc2s c1\C=C1/C=CN(C)c2ccccc21; CN1C=C/C(=C\c2 [n+](c3ccccc3s2)CC(=O)NCc4ccccc4F)/c5c1c ccc5 |
3-(2-{[(2-fluorophenyl)methyl]amino}-2-oxoethyl)-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium; 365A-088 |
| 100 |  A1AEZ CHEMBL5612076 |
2 | C61 H84 F N7 O16 | InChI=1S/C61H84FN7O16/c1- 13-47-61(8)54(84-59(77)85 -61)35(4)49(67-79-24-16-1 7-38-26-39(31-65-30-38)55 (73)63-9)33(2)29-60(7,78- 12)53(83-58-51(72)46(68(1 0)11)25-34(3)80-58)36(5)5 2(37(6)57(76)81-47)82-48( 70)20-23-64-21-14-15-22-6 6-44-28-45-41(27-43(44)62 )50(71)42(56(74)75)32-69( 45)40-18-19-40/h26-28,30- 37,40,46-47,51-54,58,64,6 6,72H,13-15,18-25,29H2,1- 12H3,(H,63,73)(H,74,75)/b 67-49+/t33-,34-,35+,36+,3 7-,46+,47-,51-,52+,53-,54 -,58+,60-,61-/m1/s1; QSECVVVQBOHDAY-AALAPHBKSA-N |
CCC1C2(C(C(C(=NOCC#Cc3cc(cnc3)C(=O)NC)C( CC(C(C(C(C(C(=O)O1)C)OC(=O)CCNCCCCNc4cc5 c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)OC7C(C( CC(O7)C)N(C)C)O)(C)OC)C)C)OC(=O)O2)C; CC [C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCCC Nc2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4)[C@ H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@@H]([C@ H]5O)N(C)C)[C@@](C)(C[C@@H](C)\C(=N/OCC# Cc6cncc(c6)C(=O)NC)[C@H](C)[C@H]7OC(=O)O [C@]17C)OC; O=C(O)C1=CN(C2CC2)c2cc(NCCCC NCCC(=O)OC3C(C)C(=O)OC(CC)C4(C)OC(=O)OC4 C(C)\C(=N\OCC#Cc4cc(cnc4)C(=O)NC)C(C)CC( C)(OC)C(OC4OC(C)CC(N(C)C)C4O)C3C)c(F)cc2 C1=O; CC[CH]1OC(=O)[CH](C)[CH](OC(=O)CCN CCCCNc2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4 )[CH](C)[CH](O[CH]5O[CH](C)C[CH]([CH]5O) N(C)C)[C](C)(C[CH](C)C(=NOCC#Cc6cncc(c6) C(=O)NC)[CH](C)[CH]7OC(=O)O[C]17C)OC; CC [C@@H]1[C@@]2([C@@H]([C@H](/C(=N/OCC#Cc3 cc(cnc3)C(=O)NC)/[C@@H](C[C@@]([C@@H]([C @H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CCNCCCC Nc4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)O [C@H]7[C@@H]([C@H](C[C@H](O7)C)N(C)C)O)( C)OC)C)C)OC(=O)O2)C |
1-cyclopropyl-7-[(4-{[3-({(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-14-[({3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-yn-1-yl}oxy)imino]-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl}oxy)-3-oxopropyl]amino}butyl)amino]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name); macrolone MCX-66 |
| 101 |  A1AIX |
2 | C31 H30 N3 O9 | InChI=1S/C31H29N3O9/c1-40 -25-8-7-20-22(13-28(36)32 -24(15-35)30(37)17-3-5-19 (6-4-17)34(38)39)29-21-12 -27-26(42-16-43-27)11-18( 21)9-10-33(29)14-23(20)31 (25)41-2/h3-8,11-12,14,24 ,30,35,37H,9-10,13,15-16H 2,1-2H3/p+1/t24-,30-/m1/s 1; UZHFALJZQVUPGZ-AYWVHJORSA-O |
COc1ccc2c(CC(=O)N[CH](CO)[CH](O)c3ccc(cc 3)[N+]([O-])=O)c4c5cc6OCOc6cc5CC[n+]4cc2 c1OC; COc1ccc2c(CC(=O)N[C@H](CO)[C@H](O) c3ccc(cc3)[N+]([O-])=O)c4c5cc6OCOc6cc5CC [n+]4cc2c1OC; COc1ccc2c(c1OC)c[n+]3c(c2C C(=O)N[C@H](CO)[C@@H](c4ccc(cc4)[N+](=O) [O-])O)-c5cc6c(cc5CC3)OCO6; COc1ccc2c(c1 OC)c[n+]3c(c2CC(=O)NC(CO)C(c4ccc(cc4)[N+ ](=O)[O-])O)-c5cc6c(cc5CC3)OCO6; [O-][N+ ](=O)c1ccc(cc1)C(O)C(CO)NC(=O)Cc1c2ccc(O C)c(OC)c2c[n+]2CCc3cc4OCOc4cc3c12 |
13-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-9,10-dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium |
| 102 |  A1AZL |
2 | C21 H24 N6 O | InChI=1S/C21H24N6O/c22-9- 13-27-14-12-25-20(27)16-1 -3-17(4-2-16)21(28)26-18- 7-5-15(6-8-18)19-23-10-11 -24-19/h1-8H,9-14,22H2,(H ,23,24)(H,26,28); MIXOGBPRHWAMGZ-UHFFFAOYSA-N |
NCCN1CCN=C1c1ccc(cc1)C(=O)Nc1ccc(cc1)C1= NCCN1; c1cc(ccc1C2=NCCN2CCN)C(=O)Nc3ccc( cc3)C4=NCCN4; NCCN1CCN=C1c2ccc(cc2)C(=O) Nc3ccc(cc3)C4=NCCN4 |
4-[1-(2-aminoethyl)-4,5-dihydro-1H-imidazol-2-yl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide |
| 103 |  A1AZM CHEMBL3344303 |
4 | C15 H16 N6 O2 | InChI=1S/C15H16N6O2/c16-1 4(17)20-10-3-1-9(2-4-10)1 3(22)23-12-7-5-11(6-8-12) 21-15(18)19/h1-8H,(H4,16, 17,20)(H4,18,19,21); JXJBQAMLLCEHTI-UHFFFAOYSA-N |
O=C(Oc1ccc(cc1)NC(=N)N)c1ccc(NC(=N)N)cc1 ; c1cc(ccc1C(=O)Oc2ccc(cc2)NC(=N)N)NC(=N )N; [H]/N=C(\N)/Nc1ccc(cc1)C(=O)Oc2ccc(c c2)N/C(=N\[H])/N; NC(=N)Nc1ccc(OC(=O)c2c cc(NC(N)=N)cc2)cc1 |
4-carbamimidamidophenyl 4-carbamimidamidobenzoate |
| 104 |  A1B70 |
1 | C12 H23 N O5 | InChI=1S/C12H23NO5/c1-12( 2,3)18-11(17)13-7-5-4-6-9 (8-14)10(15)16/h9,14H,4-8 H2,1-3H3,(H,13,17)(H,15,1 6)/t9-/m1/s1; KSKIIYKPZVBNQC-SECBINFHSA-N |
CC(C)(C)OC(=O)NCCCC[CH](CO)C(O)=O; CC(C) (C)OC(=O)NCCCC[C@H](CO)C(=O)O; CC(C)(C)O C(=O)NCCCC[C@H](CO)C(O)=O; CC(C)(C)OC(=O )NCCCCC(CO)C(=O)O |
(2R)-6-[(tert-butoxycarbonyl)amino]-2-(hydroxymethyl)hexanoic acid |
| 105 |  A1B71 |
1 | C12 H23 N O5 | InChI=1S/C12H23NO5/c1-12( 2,3)18-11(17)13-7-5-4-6-9 (8-14)10(15)16/h9,14H,4-8 H2,1-3H3,(H,13,17)(H,15,1 6)/t9-/m0/s1; KSKIIYKPZVBNQC-VIFPVBQESA-N |
CC(C)(C)OC(=O)NCCCC[CH](CO)C(O)=O; CC(C) (C)OC(=O)NCCCCC(CO)C(=O)O; CC(C)(C)OC(=O )NCCCC[C@@H](CO)C(=O)O; CC(C)(C)OC(=O)NC CCC[C@@H](CO)C(O)=O |
(2S)-6-[(tert-butoxycarbonyl)amino]-2-(hydroxymethyl)hexanoic acid |
| 106 |  A1B75 |
1 | C19 H29 N3 O4 | InChI=1S/C19H29N3O4/c1-25 -15-6-4-13(5-7-15)11-16-1 8(17(23)12-22-16)26-19(24 )21-10-8-14-3-2-9-20-14/h 4-7,14,16-18,20,22-23H,2- 3,8-12H2,1H3,(H,21,24)/t1 4-,16+,17-,18-/m0/s1; CSTVAFKVKHIYGO-RANZSIQMSA-N |
O=C(OC1C(Cc2ccc(OC)cc2)NCC1O)NCCC1CCCN1; COc1ccc(cc1)C[C@@H]2[C@@H]([C@H](CN2)O) OC(=O)NCC[C@@H]3CCCN3; COc1ccc(C[CH]2NC[ CH](O)[CH]2OC(=O)NCC[CH]3CCCN3)cc1; COc1 ccc(cc1)CC2C(C(CN2)O)OC(=O)NCCC3CCCN3; C Oc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)NCC[ C@@H]3CCCN3)cc1 |
(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl {2-[(2S)-pyrrolidin-2-yl]ethyl}carbamate |
| 107 |  A1B76 |
1 | C20 H23 F N2 O4 | InChI=1S/C20H23FN2O4/c1-2 6-16-7-5-13(6-8-16)10-17- 19(18(24)12-22-17)27-20(2 5)23-11-14-3-2-4-15(21)9- 14/h2-9,17-19,22,24H,10-1 2H2,1H3,(H,23,25)/t17-,18 +,19+/m1/s1; BFWNRLSHJYFEKF-QYZOEREBSA-N |
COc1ccc(cc1)C[C@@H]2[C@@H]([C@H](CN2)O)O C(=O)NCc3cccc(c3)F; O=C(OC1C(Cc2ccc(OC)c c2)NCC1O)NCc1cccc(F)c1; COc1ccc(cc1)CC2C (C(CN2)O)OC(=O)NCc3cccc(c3)F; COc1ccc(C[ C@H]2NC[C@H](O)[C@H]2OC(=O)NCc3cccc(F)c3 )cc1; COc1ccc(C[CH]2NC[CH](O)[CH]2OC(=O) NCc3cccc(F)c3)cc1 |
(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl [(3-fluorophenyl)methyl]carbamate |
| 108 |  A1BC9 |
1 | C27 H29 N4 O6 S | InChI=1S/C27H29N4O6S/c1-2 9(2)17-8-11-20-23(14-17)3 7-24-15-18(30(3)4)9-12-21 (24)25(20)22-13-16(27(33) 34)7-10-19(22)26(32)28-38 (35,36)31(5)6/h7-15H,1-6H 3,(H,28,32)(H,33,34); WYGUIDZIZZOQBY-UHFFFAOYSA-N |
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(= O)N[S](=O)(=O)N(C)C)C(O)=O)=[N](C)C)c1; CN(C)c1ccc2c(c1)OC3=CC(=[N](C)C)C=CC3=C2 c4cc(ccc4C(=O)NS(=O)(=O)N(C)C)C(=O)O |
3-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)xanthen-9-yl]-4-(dimethylsulfamoylcarbamoyl)benzoic acid |
| 109 |  A1BE0 |
2 | C75 H102 Co N17 O14 P | InChI=1S/C62H90N13O14P.C1 3H13N4.Co/c1-29-20-39-40( 21-30(29)2)75(28-70-39)57 -52(84)53(41(27-76)87-57) 89-90(85,86)88-31(3)26-69 -49(83)18-19-59(8)37(22-4 6(66)80)56-62(11)61(10,25 -48(68)82)36(14-17-45(65) 79)51(74-62)33(5)55-60(9, 24-47(67)81)34(12-15-43(6 3)77)38(71-55)23-42-58(6, 7)35(13-16-44(64)78)50(72 -42)32(4)54(59)73-56;1-2- 11-4-6-12(7-5-11)13-10-17 (16-15-13)9-3-8-14;/h20-2 1,23,28,31,34-37,41,52-53 ,56-57,76,84H,12-19,22,24 -27H2,1-11H3,(H15,63,64,6 5,66,67,68,69,71,72,73,74 ,77,78,79,80,81,82,83,85, 86);4-7,10H,3,8-9,14H2;/q ;;+4/p-1/t31-,34-,35-,36- ,37+,41-,52-,53-,56-,57+, 59-,60+,61+,62+;;/m1../s1; NYVCZGJPJBNJIW-WZHZPDAFSA-M |
Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)( O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8=[N +]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C(=C2C (C1(C)C)CCC(=O)N)C)C#Cc1ccc(cc1)c1cn(nn1 )CCCN)C(C8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N )(C)CC(=O)N)C)CC(=O)N)C)O; Cc1cc2c(cc1C) n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O P(=O)(O)OC(C)CNC(=O)CC[C@@]4([C@H]([C@@H ]5[C@]6([C@@]([C@@H](C7=C(C8=[N+]9C(=CC1 =[N+]2[Co]9(N76)([N+]5=C4C(=C2[C@H](C1(C )C)CCC(=O)N)C)C#Cc1ccc(cc1)c1cn(nn1)CCCN )[C@H]([C@]8(C)CC(=O)N)CCC(=O)N)C)CCC(=O )N)(C)CC(=O)N)C)CC(=O)N)C)O; C[C@H](CNC( =O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@+]3 =C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@@+] 4[Co]36(C#Cc7ccc(cc7)c8cn(CCCN)nn8)[N@@] 9C(=C(C)C%10=[N@+]6C(=C5)[C@@H](CCC(N)=O )[C@]%10(C)CC(N)=O)[C@@H](CCC(N)=O)[C@]( C)(CC(N)=O)[C@]29C)C)O[P](O)(=O)O[C@H]%1 1[C@@H](O)[C@H](O[C@@H]%11CO)n%12cnc%13c c(C)c(C)cc%12%13; C[CH](CNC(=O)CC[C]1(C) [CH](CC(N)=O)[CH]2[N+]3=C1C(=C4[CH](CCC( N)=O)C(C)(C)C5=[N+]4[Co]36(C#Cc7ccc(cc7) c8cn(CCCN)nn8)[N]9C(=C(C)C%10=[N+]6C(=C5 )[CH](CCC(N)=O)[C]%10(C)CC(N)=O)[CH](CCC (N)=O)[C](C)(CC(N)=O)[C]29C)C)O[P](O)(=O )O[CH]%11[CH](O)[CH](O[CH]%11CO)n%12cnc% 13cc(C)c(C)cc%12%13 |
ethynyl-4-(4-phenyl-2,3,4-triazole)-propanamine-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-[5,6-di(methyl)benzimidazol-1-yl]-4-$l^{1}-oxidanyl-2-($l^{1}-oxidanylmethyl)oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-1-[2-[4-[1-(3-azanylpropyl)-1,2,3-triazol-4-yl]phenyl]ethynyl]-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate |
| 110 |  A1BE1 |
2 | C75 H102 Co N19 O14 P | InChI=1S/C62H90N13O14P.C1 3H13N6.Co/c1-29-20-39-40( 21-30(29)2)75(28-70-39)57 -52(84)53(41(27-76)87-57) 89-90(85,86)88-31(3)26-69 -49(83)18-19-59(8)37(22-4 6(66)80)56-62(11)61(10,25 -48(68)82)36(14-17-45(65) 79)51(74-62)33(5)55-60(9, 24-47(67)81)34(12-15-43(6 3)77)38(71-55)23-42-58(6, 7)35(13-16-44(64)78)50(72 -42)32(4)54(59)73-56;1-2- 10-3-5-11(6-4-10)12-9-19( 18-17-12)8-7-16-13(14)15; /h20-21,23,28,31,34-37,41 ,52-53,56-57,76,84H,12-19 ,22,24-27H2,1-11H3,(H15,6 3,64,65,66,67,68,69,71,72 ,73,74,77,78,79,80,81,82, 83,85,86);3-6,9H,7-8H2,(H 4,14,15,16);/q;;+4/p-1/t3 1-,34-,35-,36-,37+,41-,52 -,53-,56-,57+,59-,60+,61+ ,62+;;/m1../s1; LZCOEQPAIIHENT-WZHZPDAFSA-M |
C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2 [N+]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C5=[N+ ]4[Co]36(C#Cc7ccc(cc7)c8cn(CCNC(N)=N)nn8 )[N]9C(=C(C)C%10=[N+]6C(=C5)[CH](CCC(N)= O)[C]%10(C)CC(N)=O)[CH](CCC(N)=O)[C](C)( CC(N)=O)[C]29C)C)O[P](O)(=O)O[CH]%11[CH] (O)[CH](O[CH]%11CO)n%12cnc%13cc(C)c(C)cc %12%13; Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO )OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7 =C(C8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N+]5= C4C(=C2C(C1(C)C)CCC(=O)N)C)C#Cc1ccc(cc1) c1cn(nn1)CCNC(=N)N)C(C8(C)CC(=O)N)CCC(=O )N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[ C@H]2[N@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)( C)C5=[N@@+]4[Co]36(C#Cc7ccc(cc7)c8cn(CCN C(N)=N)nn8)[N@]9C(=C(C)C%10=[N@+]6C(=C5) [C@@H](CCC(N)=O)[C@]%10(C)CC(N)=O)[C@@H] (CCC(N)=O)[C@](C)(CC(N)=O)[C@]29C)C)O[P] (O)(=O)O[C@H]%11[C@@H](O)[C@H](O[C@@H]%1 1CO)n%12cnc%13cc(C)c(C)cc%12%13; [H]/N=C (\N)/NCCn1cc(nn1)c2ccc(cc2)C#C[Co]345N6C 7=C(C8=[N+]3C(=CC9=[N+]4C(=C(C1=[N+]5[C@ @H]([C@]6([C@@]([C@@H]7CCC(=O)N)(C)CC(=O )N)C)[C@@H]([C@@]1(C)CCC(=O)NCC(C)OP(=O) (O)O[C@@H]1[C@H](O[C@@H]([C@@H]1O)n1cnc2 c1cc(c(c2)C)C)CO)CC(=O)N)C)[C@H](C9(C)C) CCC(=O)N)[C@H]([C@]8(C)CC(=O)N)CCC(=O)N) C |
ethynyl-4-(4-phenyl-2,3,4-triazole)-guanidinium-cobalamin; 3-[(3~{R},4~{S},5~{S},9~{S},10~{S},15~{S},19~{R},20~{R},21~{R})-4,9,20-tris(2-azanyl-2-oxidanylidene-ethyl)-5,15-bis(3-azanyl-3-oxidanylidene-propyl)-1-[2-[4-[1-(2-carbamimidamidoethyl)-1,2,3-triazol-4-yl]phenyl]ethynyl]-19-[3-[2-[[(2~{R},3~{S},4~{R},5~{S})-5-[5,6-di(methyl)benzimidazol-1-yl]-4-$l^{1}-oxidanyl-2-($l^{1}-oxidanylmethyl)oxolan-3-yl]oxy-$l^{1}-oxidanyl-phosphoryl]oxypropylamino]-3-oxidanylidene-propyl]-3,4,7,9,14,14,17,19-octamethyl-2-aza-22,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-6,8(24),11,13(23),16,18(22)-hexaen-10-yl]propanamide |
| 111 |  A1BEN |
2 | C70 H93 Co N14 O16 P | InChI=1S/C62H90N13O14P.C8 H4NO2.Co/c1-29-20-39-40(2 1-30(29)2)75(28-70-39)57- 52(84)53(41(27-76)87-57)8 9-90(85,86)88-31(3)26-69- 49(83)18-19-59(8)37(22-46 (66)80)56-62(11)61(10,25- 48(68)82)36(14-17-45(65)7 9)51(74-62)33(5)55-60(9,2 4-47(67)81)34(12-15-43(63 )77)38(71-55)23-42-58(6,7 )35(13-16-44(64)78)50(72- 42)32(4)54(59)73-56;1-2-7 -3-5-8(6-4-7)9(10)11;/h20 -21,23,28,31,34-37,41,52- 53,56-57,76,84H,12-19,22, 24-27H2,1-11H3,(H15,63,64 ,65,66,67,68,69,71,72,73, 74,77,78,79,80,81,82,83,8 5,86);3-6H;/q;;+1/p-1/t31 -,34-,35-,36-,37+,41-,52- ,53-,56-,57+,59-,60+,61+, 62+;;/m1../s1; MPUKNCBQOVANJZ-WZHZPDAFSA-M |
Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)( O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8=[N ]9C(=CC1=[N]2[Co]9(N76)([N]5=C4C(=C2C(C1 (C)C)CCC(=O)N)C)C#Cc1ccc(cc1)[N+](=O)[O- ])C(C8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C) CC(=O)N)C)CC(=O)N)C)O; C[CH](CNC(=O)CC[C ]1(C)[CH](CC(N)=O)[CH]2N=C1C(=C3N=C(C=C4 N=C(C(=C5[CH](CCC(N)=O)[C](C)(CC(N)=O)[C ]2(C)[N]5[Co]C#Cc6ccc(cc6)[N+]([O-])=O)C )[C](C)(CC(N)=O)[CH]4CCC(N)=O)C(C)(C)[CH ]3CCC(N)=O)C)O[P](O)(=O)O[CH]7[CH](O)[CH ](O[CH]7CO)n8cnc9cc(C)c(C)cc89; Cc1cc2c( cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3 )CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C @H]([C@@H]5[C@]6([C@@]([C@@H](C7=C(C8=[N ]9C(=CC1=[N]2[Co]9([N@]76)([N]5=C4C(=C2[ C@H](C1(C)C)CCC(=O)N)C)C#Cc1ccc(cc1)[N+] (=O)[O-])[C@H]([C@]8(C)CC(=O)N)CCC(=O)N) C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; C[C @H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H ]2N=C1C(=C3N=C(C=C4N=C(C(=C5[C@@H](CCC(N )=O)[C@](C)(CC(N)=O)[C@@]2(C)[N@@]5[Co]C #Cc6ccc(cc6)[N+]([O-])=O)C)[C@@](C)(CC(N )=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N) =O)C)O[P](O)(=O)O[C@H]7[C@@H](O)[C@H](O[ C@@H]7CO)n8cnc9cc(C)c(C)cc89 |
ethynyl-4-nitrobenzene-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-1-[2-[4-[$l^{1}-oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]ethynyl]-5,7,10,10,15,17,20,21-octamethyl-2$l^{4},22,23$l^{4},24$l^{4}-tetraza-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate |
| 112 |  A1BER |
4 | C71 H96 Co N13 O14 P | InChI=1S/C62H90N13O14P.C9 H7.Co/c1-29-20-39-40(21-3 0(29)2)75(28-70-39)57-52( 84)53(41(27-76)87-57)89-9 0(85,86)88-31(3)26-69-49( 83)18-19-59(8)37(22-46(66 )80)56-62(11)61(10,25-48( 68)82)36(14-17-45(65)79)5 1(74-62)33(5)55-60(9,24-4 7(67)81)34(12-15-43(63)77 )38(71-55)23-42-58(6,7)35 (13-16-44(64)78)50(72-42) 32(4)54(59)73-56;1-3-9-6- 4-5-8(2)7-9;/h20-21,23,28 ,31,34-37,41,52-53,56-57, 76,84H,12-19,22,24-27H2,1 -11H3,(H15,63,64,65,66,67 ,68,69,71,72,73,74,77,78, 79,80,81,82,83,85,86);4-7 H,2H3;/q;;+4/p-1/t31-,34- ,35-,36-,37+,41-,52-,53-, 56-,57+,59-,60+,61+,62+;; /m1../s1; FBLXWSJYRKLMBA-WZHZPDAFSA-M |
Cc1cccc(c1)C#C[Co]234N5C6=C(C7=[N+]2C(=C C8=[N+]3C(=C(C9=[N+]4C(C5(C(C6CCC(=O)N)( C)CC(=O)N)C)C(C9(C)CCC(=O)NCC(C)OP(=O)(O )OC1C(OC(C1O)n1cnc2c1cc(c(c2)C)C)CO)CC(= O)N)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)C CC(=O)N)C; Cc1cccc(c1)C#C[Co]234N5C6=C(C 7=[N+]2C(=CC8=[N+]3C(=C(C9=[N+]4[C@@H]([ C@]5([C@@]([C@@H]6CCC(=O)N)(C)CC(=O)N)C) [C@@H]([C@@]9(C)CCC(=O)NC[C@@H](C)OP(=O) (O)O[C@@H]1[C@H](O[C@@H]([C@@H]1O)n1cnc2 c1cc(c(c2)C)C)CO)CC(=O)N)C)[C@H](C8(C)C) CCC(=O)N)[C@H]([C@]7(C)CC(=O)N)CCC(=O)N) C; C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[C H]2[N+]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C5= [N+]4[Co]36(C#Cc7cccc(C)c7)[N]8C(=C(C)C9 =[N+]6C(=C5)[CH](CCC(N)=O)[C]9(C)CC(N)=O )[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]28C)C)O [P](O)(=O)O[CH]%10[CH](O)[CH](O[CH]%10CO )n%11cnc%12cc(C)c(C)cc%11%12; C[C@H](CNC (=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@+ ]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@+ ]4[Co]36(C#Cc7cccc(C)c7)[N@@]8C(=C(C)C9= [N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]9(C)CC(N )=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@] 28C)C)O[P](O)(=O)O[C@H]%10[C@@H](O)[C@H] (O[C@@H]%10CO)n%11cnc%12cc(C)c(C)cc%11%1 2 |
ethynyl-3-methylbenzene-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(3~{R},4~{R},5~{R},9~{S},11~{S},13~{R},14~{S},15~{S},17~{S},18~{R},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-[2-(3-methylphenyl)ethynyl]-2,22,23,24-tetraza-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracos-6-en-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate |
| 113 |  A1BES |
2 | C71 H96 Co N13 O15 P | InChI=1S/C62H90N13O14P.C9 H7O.Co/c1-29-20-39-40(21- 30(29)2)75(28-70-39)57-52 (84)53(41(27-76)87-57)89- 90(85,86)88-31(3)26-69-49 (83)18-19-59(8)37(22-46(6 6)80)56-62(11)61(10,25-48 (68)82)36(14-17-45(65)79) 51(74-62)33(5)55-60(9,24- 47(67)81)34(12-15-43(63)7 7)38(71-55)23-42-58(6,7)3 5(13-16-44(64)78)50(72-42 )32(4)54(59)73-56;1-3-8-4 -6-9(10-2)7-5-8;/h20-21,2 3,28,31,34-37,41,52-53,56 -57,76,84H,12-19,22,24-27 H2,1-11H3,(H15,63,64,65,6 6,67,68,69,71,72,73,74,77 ,78,79,80,81,82,83,85,86) ;4-7H,2H3;/q;;+4/p-1/t31- ,34-,35-,36-,37+,41-,52-, 53-,56-,57+,59-,60+,61+,6 2+;;/m1../s1; AWLBBMMVQSMRHE-WZHZPDAFSA-M |
Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)( O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8=[N +]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C(=C2C (C1(C)C)CCC(=O)N)C)C#Cc1ccc(cc1)OC)C(C8( C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N )C)CC(=O)N)C)O; Cc1cc2c(cc1C)n(cn2)[C@@H ]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC( C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@ @]([C@@H](C7=C(C8=[N+]9C(=CC1=[N+]2[Co]9 (N76)([N+]5=C4C(=C2[C@H](C1(C)C)CCC(=O)N )C)C#Cc1ccc(cc1)OC)[C@H]([C@]8(C)CC(=O)N )CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O) N)C)O; COc1ccc(cc1)C#C[Co]234[N]5C6=C(C) C7=[N+]2C(=CC8=[N+]3C(=C(C)C9=[N+]4[CH]( [CH](CC(N)=O)[C]9(C)CCC(=O)NC[CH](C)O[P] (O)(=O)O[CH]%10[CH](O)[CH](O[CH]%10CO)n% 11cnc%12cc(C)c(C)cc%11%12)[C]5(C)[C](C)( CC(N)=O)[CH]6CCC(N)=O)[CH](CCC(N)=O)C8(C )C)[CH](CCC(N)=O)[C]7(C)CC(N)=O; COc1ccc (cc1)C#C[Co]234[N@@]5C6=C(C)C7=[N@+]2C(= CC8=[N@@+]3C(=C(C)C9=[N@+]4[C@H]([C@H](C C(N)=O)[C@@]9(C)CCC(=O)NC[C@@H](C)O[P](O )(=O)O[C@H]%10[C@@H](O)[C@H](O[C@@H]%10C O)n%11cnc%12cc(C)c(C)cc%11%12)[C@@]5(C)[ C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)[C@@H](C CC(N)=O)C8(C)C)[C@@H](CCC(N)=O)[C@]7(C)C C(N)=O |
ethynyl-4-methoxybenzene-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-1-[2-(4-methoxyphenyl)ethynyl]-5,7,10,10,15,17,20,21-octamethyl-2$l^{4},22,23$l^{4},24$l^{4}-tetraza-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate |
| 114 |  A1BET |
2 | C72 H94 Co N13 O14 P S | InChI=1S/C62H90N13O14P.C1 0H5S.Co/c1-29-20-39-40(21 -30(29)2)75(28-70-39)57-5 2(84)53(41(27-76)87-57)89 -90(85,86)88-31(3)26-69-4 9(83)18-19-59(8)37(22-46( 66)80)56-62(11)61(10,25-4 8(68)82)36(14-17-45(65)79 )51(74-62)33(5)55-60(9,24 -47(67)81)34(12-15-43(63) 77)38(71-55)23-42-58(6,7) 35(13-16-44(64)78)50(72-4 2)32(4)54(59)73-56;1-2-9- 7-8-5-3-4-6-10(8)11-9;/h2 0-21,23,28,31,34-37,41,52 -53,56-57,76,84H,12-19,22 ,24-27H2,1-11H3,(H15,63,6 4,65,66,67,68,69,71,72,73 ,74,77,78,79,80,81,82,83, 85,86);3-7H;/q;;+4/p-1/t3 1-,34-,35-,36-,37+,41-,52 -,53-,56-,57+,59-,60+,61+ ,62+;;/m1../s1; BQDDNGMCAFMKLU-WZHZPDAFSA-M |
C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[ C@H]2[N@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)( C)C5=[N@@+]4[Co]36(C#Cc7sc8ccccc8c7)[N@@ ]9C(=C(C)C%10=[N@+]6C(=C5)[C@@H](CCC(N)= O)[C@]%10(C)CC(N)=O)[C@@H](CCC(N)=O)[C@] (C)(CC(N)=O)[C@]29C)C)O[P](O)(=O)O[C@H]% 11[C@@H](O)[C@H](O[C@@H]%11CO)n%12cnc%13 cc(C)c(C)cc%12%13; C[CH](CNC(=O)CC[C]1(C )[CH](CC(N)=O)[CH]2[N+]3=C1C(=C4[CH](CCC (N)=O)C(C)(C)C5=[N+]4[Co]36(C#Cc7sc8cccc c8c7)[N]9C(=C(C)C%10=[N+]6C(=C5)[CH](CCC (N)=O)[C]%10(C)CC(N)=O)[CH](CCC(N)=O)[C] (C)(CC(N)=O)[C]29C)C)O[P](O)(=O)O[CH]%11 [CH](O)[CH](O[CH]%11CO)n%12cnc%13cc(C)c( C)cc%12%13; Cc1cc2c(cc1C)n(cn2)C3C(C(C(O 3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C( C(C7=C(C8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N +]5=C4C(=C2C(C1(C)C)CCC(=O)N)C)C#Cc1cc2c cccc2s1)C(C8(C)CC(=O)N)CCC(=O)N)C)CCC(=O )N)(C)CC(=O)N)C)CC(=O)N)C)O; Cc1cc2c(cc1 C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO )OP(=O)(O)OC(C)CNC(=O)CC[C@@]4([C@H]([C@ @H]5[C@]6([C@@]([C@@H](C7=C(C8=[N+]9C(=C C1=[N+]2[Co]9(N76)([N+]5=C4C(=C2[C@H](C1 (C)C)CCC(=O)N)C)C#Cc1cc2ccccc2s1)[C@H]([ C@]8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC (=O)N)C)CC(=O)N)C)O |
ethynyl-benzothiophene-cobalamin; 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-1-[2-(2,3,3~{a},6-tetrahydro-1-benzothiophen-2-yl)ethynyl]-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate |
| 115 |  A1BEU |
2 | C76 H98 Co N13 O14 P | InChI=1S/C62H90N13O14P.C1 4H9.Co/c1-29-20-39-40(21- 30(29)2)75(28-70-39)57-52 (84)53(41(27-76)87-57)89- 90(85,86)88-31(3)26-69-49 (83)18-19-59(8)37(22-46(6 6)80)56-62(11)61(10,25-48 (68)82)36(14-17-45(65)79) 51(74-62)33(5)55-60(9,24- 47(67)81)34(12-15-43(63)7 7)38(71-55)23-42-58(6,7)3 5(13-16-44(64)78)50(72-42 )32(4)54(59)73-56;1-2-12- 8-10-14(11-9-12)13-6-4-3- 5-7-13;/h20-21,23,28,31,3 4-37,41,52-53,56-57,76,84 H,12-19,22,24-27H2,1-11H3 ,(H15,63,64,65,66,67,68,6 9,71,72,73,74,77,78,79,80 ,81,82,83,85,86);3-11H;/q ;;+4/p-1/t31-,34-,35-,36- ,37+,41-,52-,53-,56-,57+, 59-,60+,61+,62+;;/m1../s1; CVSFFALMEITIQD-WZHZPDAFSA-M |
Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]( [C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@] 4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C7=C(C 8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C( =C2[C@H](C1(C)C)CCC(=O)N)C)C#Cc1ccc(cc1) c1ccccc1)[C@H]([C@]8(C)CC(=O)N)CCC(=O)N) C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; C[C H](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N+ ]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C5=[N+]4[ Co]36(C#Cc7ccc(cc7)c8ccccc8)[N]9C(=C(C)C %10=[N+]6C(=C5)[CH](CCC(N)=O)[C]%10(C)CC (N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]29 C)C)O[P](O)(=O)O[CH]%11[CH](O)[CH](O[CH] %11CO)n%12cnc%13cc(C)c(C)cc%12%13; Cc1cc 2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC( C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8=[N+]9C( =CC1=[N+]2[Co]9(N76)([N+]5=C4C(=C2C(C1(C )C)CCC(=O)N)C)C#Cc1ccc(cc1)c1ccccc1)C(C8 (C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC(=O) N)C)CC(=O)N)C)O; C[C@H](CNC(=O)CC[C@]1(C )[C@@H](CC(N)=O)[C@H]2[N@+]3=C1C(=C4[C@@ H](CCC(N)=O)C(C)(C)C5=[N@@+]4[Co]36(C#Cc 7ccc(cc7)c8ccccc8)[N@@]9C(=C(C)C%10=[N@+ ]6C(=C5)[C@@H](CCC(N)=O)[C@]%10(C)CC(N)= O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]29 C)C)O[P](O)(=O)O[C@H]%11[C@@H](O)[C@H](O [C@@H]%11CO)n%12cnc%13cc(C)c(C)cc%12%13 |
ethynyl-4,1'-biphenyl-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-[5,6-di(methyl)benzimidazol-1-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-[2-(4-phenylphenyl)ethynyl]-2$l^{4},22,23$l^{4},24$l^{4}-tetraza-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate |
| 116 |  A1BEW |
2 | C80 H98 Co N13 O14 P | InChI=1S/C62H90N13O14P.C1 8H9.Co/c1-29-20-39-40(21- 30(29)2)75(28-70-39)57-52 (84)53(41(27-76)87-57)89- 90(85,86)88-31(3)26-69-49 (83)18-19-59(8)37(22-46(6 6)80)56-62(11)61(10,25-48 (68)82)36(14-17-45(65)79) 51(74-62)33(5)55-60(9,24- 47(67)81)34(12-15-43(63)7 7)38(71-55)23-42-58(6,7)3 5(13-16-44(64)78)50(72-42 )32(4)54(59)73-56;1-2-12- 6-7-15-9-8-13-4-3-5-14-10 -11-16(12)18(15)17(13)14; /h20-21,23,28,31,34-37,41 ,52-53,56-57,76,84H,12-19 ,22,24-27H2,1-11H3,(H15,6 3,64,65,66,67,68,69,71,72 ,73,74,77,78,79,80,81,82, 83,85,86);3-11H;/q;;+4/p- 1/t31-,34-,35-,36-,37+,41 -,52-,53-,56-,57+,59-,60+ ,61+,62+;;/m1../s1; KCIWFRREJXHRTL-WZHZPDAFSA-M |
Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)( O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8=[N +]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C(=C2C (C1(C)C)CCC(=O)N)C)C#Cc1ccc2ccc3cccc4c3c 2c1cc4)C(C8(C)CC(=O)N)CCC(=O)N)C)CCC(=O) N)(C)CC(=O)N)C)CC(=O)N)C)O; C[C@H](CNC(= O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@+]3 =C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@@+] 4[Co]36(C#Cc7ccc8ccc9cccc%10ccc7c8c9%10) [N@@]%11C(=C(C)C%12=[N@+]6C(=C5)[C@@H](C CC(N)=O)[C@]%12(C)CC(N)=O)[C@@H](CCC(N)= O)[C@](C)(CC(N)=O)[C@]2%11C)C)O[P](O)(=O )O[C@H]%13[C@@H](O)[C@H](O[C@@H]%13CO)n% 14cnc%15cc(C)c(C)cc%14%15; C[CH](CNC(=O) CC[C]1(C)[CH](CC(N)=O)[CH]2[N+]3=C1C(=C4 [CH](CCC(N)=O)C(C)(C)C5=[N+]4[Co]36(C#Cc 7ccc8ccc9cccc%10ccc7c8c9%10)[N]%11C(=C(C )C%12=[N+]6C(=C5)[CH](CCC(N)=O)[C]%12(C) CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C] 2%11C)C)O[P](O)(=O)O[CH]%13[CH](O)[CH](O [CH]%13CO)n%14cnc%15cc(C)c(C)cc%14%15; C c1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([ C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@]4 ([C@H]([C@@H]5[C@]6([C@@]([C@@H](C7=C(C8 =[N+]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C(= C2[C@H](C1(C)C)CCC(=O)N)C)C#Cc1ccc2ccc3c ccc4c3c2c1cc4)[C@H]([C@]8(C)CC(=O)N)CCC( =O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O |
ethynyl-pyrene-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-[5,6-di(methyl)benzimidazol-1-yl]-4-$l^{1}-oxidanyl-2-($l^{1}-oxidanylmethyl)oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-(2-pyren-1-ylethynyl)-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate |
| 117 |  A1BEX |
2 | C72 H94 Co N13 O16 P | InChI=1S/C62H90N13O14P.C1 0H5O2.Co/c1-29-20-39-40(2 1-30(29)2)75(28-70-39)57- 52(84)53(41(27-76)87-57)8 9-90(85,86)88-31(3)26-69- 49(83)18-19-59(8)37(22-46 (66)80)56-62(11)61(10,25- 48(68)82)36(14-17-45(65)7 9)51(74-62)33(5)55-60(9,2 4-47(67)81)34(12-15-43(63 )77)38(71-55)23-42-58(6,7 )35(13-16-44(64)78)50(72- 42)32(4)54(59)73-56;1-2-7 -3-4-9-8(5-7)6-12-10(9)11 ;/h20-21,23,28,31,34-37,4 1,52-53,56-57,76,84H,12-1 9,22,24-27H2,1-11H3,(H15, 63,64,65,66,67,68,69,71,7 2,73,74,77,78,79,80,81,82 ,83,85,86);3-5H,6H2;/q;;+ 4/p-1/t31?,34-,35-,36-,37 +,41-,52-,53-,56-,57+,59- ,60+,61+,62+;;/m1../s1; YQFCZASXROSRJL-WYVZQNDMSA-M |
Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)( O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8=[N +]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C(=C2C (C1(C)C)CCC(=O)N)C)C#Cc1ccc2c(c1)COC2=O) C(C8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC (=O)N)C)CC(=O)N)C)O; C[C@@H](CNC(=O)CC[C @]1(C)[C@@H](CC(N)=O)[C@H]2[N@@+]3=C1C(= C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@+]4[Co]36 (C#Cc7ccc8C(=O)OCc8c7)[N@@]9C(=C(C)C%10= [N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]%10(C)CC (N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C @]29C)C)O[P](O)(=O)O[C@H]%11[C@@H](O)[C@ H](O[C@@H]%11CO)n%12cnc%13cc(C)c(C)cc%12 %13; C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O) [CH]2[N+]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C 5=[N+]4[Co]36(C#Cc7ccc8C(=O)OCc8c7)[N]9C (=C(C)C%10=[N+]6C(=C5)[CH](CCC(N)=O)[C]% 10(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)= O)[C]29C)C)O[P](O)(=O)O[CH]%11[CH](O)[CH ](O[CH]%11CO)n%12cnc%13cc(C)c(C)cc%12%13 ; Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H ]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@ @]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C7=C (C8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4 C(=C2[C@H](C1(C)C)CCC(=O)N)C)C#Cc1ccc2c( c1)COC2=O)[C@H]([C@]8(C)CC(=O)N)CCC(=O)N )C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O |
ethynyl-benzofuran-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-[2-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)ethynyl]-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate |
| 118 |  A1BEY |
2 | C71 H95 Co N14 O15 P | InChI=1S/C62H90N13O14P.C9 H6NO.Co/c1-29-20-39-40(21 -30(29)2)75(28-70-39)57-5 2(84)53(41(27-76)87-57)89 -90(85,86)88-31(3)26-69-4 9(83)18-19-59(8)37(22-46( 66)80)56-62(11)61(10,25-4 8(68)82)36(14-17-45(65)79 )51(74-62)33(5)55-60(9,24 -47(67)81)34(12-15-43(63) 77)38(71-55)23-42-58(6,7) 35(13-16-44(64)78)50(72-4 2)32(4)54(59)73-56;1-2-9( 11)10-8-6-4-3-5-7-8;/h20- 21,23,28,31,34-37,41,52-5 3,56-57,76,84H,12-19,22,2 4-27H2,1-11H3,(H15,63,64, 65,66,67,68,69,71,72,73,7 4,77,78,79,80,81,82,83,85 ,86);3-7H,(H,10,11);/q;;+ 4/p-1/t31-,34-,35-,36-,37 +,41-,52-,53-,56-,57+,59- ,60+,61+,62+;;/m1../s1; MJGMVYJNDXUBSX-WZHZPDAFSA-M |
Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]( [C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@] 4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C7=C(C 8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C( =C2[C@H](C1(C)C)CCC(=O)N)C)C#CC(=O)Nc1cc ccc1)[C@H]([C@]8(C)CC(=O)N)CCC(=O)N)C)CC C(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; C[C@H]( CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N @@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[ N@@+]4[Co]36(C#CC(=O)Nc7ccccc7)[N@@]8C(= C(C)C9=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]9 (C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N) =O)[C@]28C)C)O[P](O)(=O)O[C@H]%10[C@@H]( O)[C@H](O[C@@H]%10CO)n%11cnc%12cc(C)c(C) cc%11%12; Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3) CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C( C7=C(C8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N+] 5=C4C(=C2C(C1(C)C)CCC(=O)N)C)C#CC(=O)Nc1 ccccc1)C(C8(C)CC(=O)N)CCC(=O)N)C)CCC(=O) N)(C)CC(=O)N)C)CC(=O)N)C)O; C[CH](CNC(=O )CC[C]1(C)[CH](CC(N)=O)[CH]2[N+]3=C1C(=C 4[CH](CCC(N)=O)C(C)(C)C5=[N+]4[Co]36(C#C C(=O)Nc7ccccc7)[N]8C(=C(C)C9=[N+]6C(=C5) [CH](CCC(N)=O)[C]9(C)CC(N)=O)[CH](CCC(N) =O)[C](C)(CC(N)=O)[C]28C)C)O[P](O)(=O)O[ CH]%10[CH](O)[CH](O[CH]%10CO)n%11cnc%12c c(C)c(C)cc%11%12 |
ethynyl-N-phenylpropiolamide-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-(3-oxidanylidene-3-phenylazanyl-prop-1-ynyl)-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate |
| 119 |  A1BEZ |
2 | C67 H95 Co N14 O15 P | InChI=1S/C62H90N13O14P.C5 H6NO.Co/c1-29-20-39-40(21 -30(29)2)75(28-70-39)57-5 2(84)53(41(27-76)87-57)89 -90(85,86)88-31(3)26-69-4 9(83)18-19-59(8)37(22-46( 66)80)56-62(11)61(10,25-4 8(68)82)36(14-17-45(65)79 )51(74-62)33(5)55-60(9,24 -47(67)81)34(12-15-43(63) 77)38(71-55)23-42-58(6,7) 35(13-16-44(64)78)50(72-4 2)32(4)54(59)73-56;1-3-5( 7)6-4-2;/h20-21,23,28,31, 34-37,41,52-53,56-57,76,8 4H,12-19,22,24-27H2,1-11H 3,(H15,63,64,65,66,67,68, 69,71,72,73,74,77,78,79,8 0,81,82,83,85,86);4H2,2H3 ,(H,6,7);/q;;+4/p-1/t31-, 34-,35-,36-,37+,41-,52-,5 3-,56-,57+,59-,60+,61+,62 +;;/m1../s1; GTWOUBUZIJSOJW-WZHZPDAFSA-M |
CCNC(=O)C#C[Co]123[N@@]4C5=C(C6=[N+]1C(= CC7=[N+]2C(=C(C8=[N+]3[C@@H]([C@]4([C@@] ([C@@H]5CCC(=O)N)(C)CC(=O)N)C)[C@@H]([C@ @]8(C)CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@@H] 9[C@H](O[C@@H]([C@@H]9O)n1cnc2c1cc(c(c2) C)C)CO)CC(=O)N)C)[C@H](C7(C)C)CCC(=O)N)[ C@H]([C@]6(C)CC(=O)N)CCC(=O)N)C; CCNC(=O )C#C[Co]123[N@@]4C5=C(C)C6=[N@+]1C(=CC7= [N@+]2C(=C(C)C8=[N@+]3[C@H]([C@H](CC(N)= O)[C@@]8(C)CCC(=O)NC[C@@H](C)O[P](O)(=O) O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc %11cc(C)c(C)cc%10%11)[C@@]4(C)[C@@](C)(C C(N)=O)[C@@H]5CCC(N)=O)[C@@H](CCC(N)=O)C 7(C)C)[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O; C CNC(=O)C#C[Co]123N4C5=C(C6=[N+]1C(=CC7=[ N+]2C(=C(C8=[N+]3C(C4(C(C5CCC(=O)N)(C)CC (=O)N)C)C(C8(C)CCC(=O)NCC(C)OP(=O)(O)OC9 C(OC(C9O)n1cnc2c1cc(c(c2)C)C)CO)CC(=O)N) C)C(C7(C)C)CCC(=O)N)C(C6(C)CC(=O)N)CCC(= O)N)C; CCNC(=O)C#C[Co]123[N]4C5=C(C)C6=[ N+]1C(=CC7=[N+]2C(=C(C)C8=[N+]3[CH]([CH] (CC(N)=O)[C]8(C)CCC(=O)NC[CH](C)O[P](O)( =O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11 cc(C)c(C)cc%10%11)[C]4(C)[C](C)(CC(N)=O) [CH]5CCC(N)=O)[CH](CCC(N)=O)C7(C)C)[CH]( CCC(N)=O)[C]6(C)CC(N)=O |
ethynyl-N-ethylpropiolamide-cobalamin; [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R},22~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-1-[3-(ethylamino)-3-oxidanylidene-prop-1-ynyl]-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate |
| 120 |  A1BI7 |
2 | C75 H96 Co N13 O16 P | InChI=1S/C62H90N13O14P.C1 3H7O2.Co/c1-29-20-39-40(2 1-30(29)2)75(28-70-39)57- 52(84)53(41(27-76)87-57)8 9-90(85,86)88-31(3)26-69- 49(83)18-19-59(8)37(22-46 (66)80)56-62(11)61(10,25- 48(68)82)36(14-17-45(65)7 9)51(74-62)33(5)55-60(9,2 4-47(67)81)34(12-15-43(63 )77)38(71-55)23-42-58(6,7 )35(13-16-44(64)78)50(72- 42)32(4)54(59)73-56;1-2-1 3(14)15-12-8-7-10-5-3-4-6 -11(10)9-12;/h20-21,23,28 ,31,34-37,41,52-53,56-57, 76,84H,12-19,22,24-27H2,1 -11H3,(H15,63,64,65,66,67 ,68,69,71,72,73,74,77,78, 79,80,81,82,83,85,86);3-9 H;/q;;+4/p-1/t31-,34-,35- ,36-,37+,41-,52-,53-,56-, 57+,59-,60+,61+,62+;;/m1. ./s1; GFMYGTVSOVHBQP-WZHZPDAFSA-M |
Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)( O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8=[N +]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C(=C2C (C1(C)C)CCC(=O)N)C)C#CC(=O)Oc1ccc2ccccc2 c1)C(C8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C )CC(=O)N)C)CC(=O)N)C)O; C[CH](CNC(=O)CC[ C]1(C)[CH](CC(N)=O)[CH]2[N+]3=C1C(=C4[CH ](CCC(N)=O)C(C)(C)C5=[N+]4[Co]36(C#CC(=O )Oc7ccc8ccccc8c7)[N]9C(=C(C)C%10=[N+]6C( =C5)[CH](CCC(N)=O)[C]%10(C)CC(N)=O)[CH]( CCC(N)=O)[C](C)(CC(N)=O)[C]29C)C)O[P](O) (=O)O[CH]%11[CH](O)[CH](O[CH]%11CO)n%12c nc%13cc(C)c(C)cc%12%13; Cc1cc2c(cc1C)n(c n2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(= O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@ H]5[C@]6([C@@]([C@@H](C7=C(C8=[N+]9C(=CC 1=[N+]2[Co]9(N76)([N+]5=C4C(=C2[C@H](C1( C)C)CCC(=O)N)C)C#CC(=O)Oc1ccc2ccccc2c1)[ C@H]([C@]8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N )(C)CC(=O)N)C)CC(=O)N)C)O; C[C@H](CNC(=O )CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@+]3= C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@+]4[ Co]36(C#CC(=O)Oc7ccc8ccccc8c7)[N@@]9C(=C (C)C%10=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@] %10(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC (N)=O)[C@]29C)C)O[P](O)(=O)O[C@H]%11[C@@ H](O)[C@H](O[C@@H]%11CO)n%12cnc%13cc(C)c (C)cc%12%13 |
naphthalen-2-yl 3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5-[3-[[(2~{R})-2-[[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxypropyl]amino]-3-oxidanylidene-propyl]-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-1-yl]prop-2-ynoate |
| 121 |  A1BNU |
2 | C7 H13 N5 | InChI=1S/C7H13N5/c1-12(5- 3-8)6-2-4-10-7(9)11-6/h2, 4H,3,5,8H2,1H3,(H2,9,10,1 1); YHRLGNNOULBZCH-UHFFFAOYSA-N |
CN(CCN)c1ccnc(N)n1; CN(CCN)c1ccnc(n1)N | N~4~-(2-aminoethyl)-N~4~-methylpyrimidine-2,4-diamine |
| 122 |  A1BWO |
1 | C16 H19 F2 N3 O6 S | InChI=1S/C16H19F2N3O6S/c1 -26-15(22)19-8-11-9-21(16 (23)27-11)10-6-12(17)14(1 3(18)7-10)20-2-4-28(24,25 )5-3-20/h6-7,11H,2-5,8-9H 2,1H3,(H,19,22)/t11-/m0/s 1; CCYKSCLMFZLAJH-NSHDSACASA-N |
COC(=O)NC[CH]1CN(C(=O)O1)c2cc(F)c(N3CC[S ](=O)(=O)CC3)c(F)c2; COC(=O)NC[C@H]1CN(C (=O)O1)c2cc(F)c(N3CC[S](=O)(=O)CC3)c(F)c 2; COC(=O)NC[C@H]1CN(C(=O)O1)c2cc(c(c(c2 )F)N3CCS(=O)(=O)CC3)F; COC(=O)NCC1CN(C(= O)O1)c2cc(c(c(c2)F)N3CCS(=O)(=O)CC3)F; O =S1(=O)CCN(CC1)c1c(F)cc(cc1F)N1CC(CNC(=O )OC)OC1=O |
methyl ({(5S)-3-[4-(1,1-dioxo-1lambda~6~-thiomorpholin-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)carbamate |
| 123 |  A1C9N |
2 | C52 H85 B N4 O17 | InChI=1S/C52H85BN4O17/c1- 15-37-52(10)44(73-49(62)7 4-52)32(6)57(13)26-28(2)2 4-50(8,63)43(71-47-41(59) 36(56(11)12)23-29(3)67-47 )30(4)42(31(5)46(60)69-37 )70-39-25-51(9,65-14)45(3 3(7)68-39)72-48(61)55-22- 21-54-38(58)20-19-34-17-1 6-18-35-27-66-53(64)40(34 )35/h16-18,28-33,36-37,39 ,41-45,47,59,63-64H,15,19 -27H2,1-14H3,(H,54,58)(H, 55,61)/t28-,29-,30+,31-,3 2-,33+,36-,37-,39+,41-,42 +,43-,44-,45+,47+,50-,51- ,52-/m1/s1; IWVXIFHFFPYMEG-JOHCKVAGSA-N |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@ @](C)(OC)[C@@H](OC(=O)NCCNC(=O)CCc3cccc4 COB(O)c34)[C@H](C)O2)[C@H](C)[C@@H](O[C@ @H]5O[C@H](C)C[C@H]([C@H]5O)N(C)C)[C@](C )(O)C[C@@H](C)CN(C)[C@H](C)[C@H]6OC(=O)O [C@]16C; B1(c2c(cccc2CCC(=O)NCCNC(=O)OC3 C(OC(CC3(C)OC)OC4C(C(C(CC(CN(C(C5C(C(OC( =O)C4C)CC)(OC(=O)O5)C)C)C)C)(C)O)OC6C(C( CC(O6)C)N(C)C)O)C)C)CO1)O; B1(c2c(cccc2C CC(=O)NCCNC(=O)O[C@H]3[C@@H](O[C@H](C[C@ @]3(C)OC)O[C@H]4[C@@H]([C@H]([C@](C[C@H] (CN([C@@H]([C@@H]5[C@@]([C@H](OC(=O)[C@@ H]4C)CC)(OC(=O)O5)C)C)C)C)(C)O)O[C@H]6[C @@H]([C@@H](C[C@H](O6)C)N(C)C)O)C)C)CO1) O; OB1OCc2cccc(CCC(=O)NCCNC(=O)OC3C(C)OC (CC3(C)OC)OC3C(C)C(=O)OC(CC)C4(C)OC(=O)O C4C(C)N(C)CC(C)CC(C)(O)C(OC4OC(C)CC(N(C) C)C4O)C3C)c12; CC[CH]1OC(=O)[CH](C)[CH]( O[CH]2C[C](C)(OC)[CH](OC(=O)NCCNC(=O)CCc 3cccc4COB(O)c34)[CH](C)O2)[CH](C)[CH](O[ CH]5O[CH](C)C[CH]([CH]5O)N(C)C)[C](C)(O) C[CH](C)CN(C)[CH](C)[CH]6OC(=O)O[C]16C |
AZI-BB2 |
| 124 |  A1CGJ |
2 | C23 H30 N13 O12 P2 | InChI=1S/C23H29N13O12P2/c 24-21-29-17-15(19(39)31-2 1)27-7-33(17)13-3-9(37)11 (47-13)5-45-49(41,42)35-1 -2-36(23(35)26)50(43,44)4 6-6-12-10(38)4-14(48-12)3 4-8-28-16-18(34)30-22(25) 32-20(16)40/h1-2,7-14,26, 37-38H,3-6H2,(H8,24,25,29 ,30,31,32,39,40,41,42,43, 44)/p+1/t9-,10-,11+,12+,1 3+,14+/m0/s1; BXQAVRYERMHLCD-PRSXHHODSA-O |
c1c[n+](c(n1P(=O)(O)OCC2C(CC(O2)n3cnc4c3 N=C(NC4=O)N)O)N)P(=O)(O)OCC5C(CC(O5)n6cn c7c6N=C(NC7=O)N)O; NC1=Nc2n(cnc2C(=O)N1) [CH]3C[CH](O)[CH](CO[P](O)(=O)n4cc[n+](c 4N)[P](O)(=O)OC[CH]5O[CH](C[CH]5O)n6cnc7 C(=O)NC(=Nc67)N)O3; NC1=Nc2c(ncn2C2CC(O) C(O2)COP(=O)(O)[n+]2ccn(c2N)P(=O)(O)OCC2 OC(CC2O)n2cnc3c2N=C(N)NC3=O)C(=O)N1; NC1 =Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H]( CO[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)OC[C@ H]5O[C@H](C[C@@H]5O)n6cnc7C(=O)NC(=Nc67) N)O3; c1c[n+](c(n1P(=O)(O)OC[C@@H]2[C@H] (C[C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)N)P(=O )(O)OC[C@@H]5[C@H](C[C@@H](O5)n6cnc7c6N= C(NC7=O)N)O |
2-amino-1-[(R)-{[(2R,3S,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium (non-preferred name) |
| 125 |  A1CWA |
2 | C13 H17 N8 O6 P | InChI=1S/C13H17N8O6P/c14- 12-18-10-9(11(23)19-12)17 -5-20(10)8-3-6(22)7(27-8) 4-26-28(24,25)21-2-1-16-1 3(21)15/h1-2,5-8,22H,3-4H 2,(H2,15,16)(H,24,25)(H3, 14,18,19,23)/t6-,7+,8+/m0 /s1; UDDIXTSYRLRNQW-XLPZGREQSA-N |
Nc1nccn1P(=O)(O)OCC1OC(CC1O)n1cnc2c1N=C( N)NC2=O; c1cn(c(n1)N)P(=O)(O)OCC2C(CC(O2 )n3cnc4c3N=C(NC4=O)N)O; c1cn(c(n1)N)P(=O )(O)OC[C@@H]2[C@H](C[C@@H](O2)n3cnc4c3N= C(NC4=O)N)O; NC1=Nc2n(cnc2C(=O)N1)[C@H]3 C[C@H](O)[C@@H](CO[P](O)(=O)n4ccnc4N)O3; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH]( CO[P](O)(=O)n4ccnc4N)O3 |
(2-azanylimidazol-1-yl)-[[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy]phosphinic acid; 5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]-2'-deoxyguanosine |
| 126 |  A1D6G |
4 | C50 H72 N4 O15 | InChI=1S/C50H72N4O15/c1-1 3-37-50(8)42(52-48(62)69- 50)29(4)38(55)27(2)25-49( 7,63-12)43(68-46-40(57)36 (53(9)10)23-28(3)65-46)30 (5)41(31(6)45(60)66-37)67 -47(61)51-20-16-22-64-21- 15-14-17-32-18-19-33-35(2 4-32)54(11)26-34(39(33)56 )44(58)59/h18-19,24,26-31 ,36-37,40-43,46,57H,13,15 -16,20-23,25H2,1-12H3,(H, 51,61)(H,52,62)(H,58,59)/ t27-,28-,29+,30+,31-,36+, 37-,40-,41+,42-,43-,46+,4 9-,50-/m1/s1; RMPFIFXYVGYBFO-AUSRKKLMSA-N |
CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCOCCC# Cc2ccc3C(=O)C(=CN(C)c3c2)C(O)=O)[CH](C)[ CH](O[CH]4O[CH](C)C[CH]([CH]4O)N(C)C)[C] (C)(C[CH](C)C(=O)[CH](C)[CH]5NC(=O)O[C]1 5C)OC; CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O )O1)C)OC(=O)NCCCOCCC#Cc3ccc4c(c3)N(C=C(C 4=O)C(=O)O)C)C)OC5C(C(CC(O5)C)N(C)C)O)(C )OC)C)C)NC(=O)O2)C; CC[C@H]1OC(=O)[C@H]( C)[C@@H](OC(=O)NCCCOCCC#Cc2ccc3C(=O)C(=C N(C)c3c2)C(O)=O)[C@H](C)[C@@H](O[C@@H]4O [C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C [C@@H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]1 5C)OC; CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O )[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H] (C(=O)O1)C)OC(=O)NCCCOCCC#Cc3ccc4c(c3)N( C=C(C4=O)C(=O)O)C)C)O[C@H]5[C@@H]([C@H]( C[C@H](O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C |
7-[4-[3-[[(1~{S},2~{R},5~{R},6~{S},7~{S},8~{R},9~{R},11~{R},13~{R},14~{R})-8-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-tris(oxidanylidene)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxycarbonylamino]propoxy]but-1-ynyl]-1-methyl-4-oxidanylidene-quinoline-3-carboxylic acid; MCX-190 |
| 127 |  A1EA7 |
1 | C26 H34 N2 O6 | InChI=1S/C26H34N2O6/c1-19 (29)21-3-7-25(8-4-21)33-1 7-23(31)15-27-11-13-28(14 -12-27)16-24(32)18-34-26- 9-5-22(6-10-26)20(2)30/h3 -10,23-24,31-32H,11-18H2, 1-2H3/t23-,24+; OAJPQFYTCQEFGQ-PSWAGMNNSA-N |
CC(=O)c1ccc(cc1)OCC(CN2CCN(CC2)CC(COc3cc c(cc3)C(=O)C)O)O; CC(=O)c1ccc(OC[C@H](O) CN2CCN(CC2)C[C@H](O)COc3ccc(cc3)C(C)=O)c c1; CC(=O)c1ccc(OC[CH](O)CN2CCN(CC2)C[CH ](O)COc3ccc(cc3)C(C)=O)cc1; CC(=O)c1ccc( cc1)OC[C@@H](CN2CCN(CC2)C[C@@H](COc3ccc( cc3)C(=O)C)O)O |
1-[4-[(2~{R})-3-[4-[(2~{S})-3-(4-ethanoylphenoxy)-2-oxidanyl-propyl]piperazin-1-yl]-2-oxidanyl-propoxy]phenyl]ethanone |
| 128 |  A1EBI |
4 | C19 H13 F2 N5 O3 | InChI=1S/C19H13F2N5O3/c20 -12-4-10(5-13(21)18(12)27 )6-15-19(28)26(16(25-15)7 -24-29)8-11-2-1-3-14-17(1 1)23-9-22-14/h1-7,9,27,29 H,8H2,(H,22,23)/b15-6-,24 -7+; MWUNZPXNBRYTBM-LSGIWYNDSA-N |
ON=CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1Cc3 cccc4nc[nH]c34; c1cc(c2c(c1)nc[nH]2)CN3C (=N/C(=C\c4cc(c(c(c4)F)O)F)/C3=O)/C=N/O; c1cc(c2c(c1)nc[nH]2)CN3C(=NC(=Cc4cc(c(c (c4)F)O)F)C3=O)C=NO; O\N=C\C1=NC(=C/c2cc (F)c(O)c(F)c2)\C(=O)N1Cc3cccc4nc[nH]c34 |
(5Z)-3-(3H-benzimidazol-4-ylmethyl)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(E)-hydroxyiminomethyl]imidazol-4-one |
| 129 |  A1ETT |
1 | C13 H18 N2 S2 | InChI=1S/C13H18N2S2/c1-14 (2)12-7-5-10(16-12)9-11-6 -8-13(17-11)15(3)4/h5-8H, 9H2,1-4H3; REVNSEQJHIJNGX-UHFFFAOYSA-N |
CN(C)c1ccc(s1)Cc2ccc(s2)N(C)C; CN(C)c1sc (Cc2sc(cc2)N(C)C)cc1 |
5-[[5-(dimethylamino)thiophen-2-yl]methyl]-N,N-dimethyl-thiophen-2-amine |
| 130 |  A1H4F |
1 | C21 H31 N3 O7 | InChI=1S/C21H31N3O7/c1-13 (25)31-20-17(23-11-18(20) 26)10-14-5-7-15(8-6-14)30 -12-19(27)24-16(21(28)29) 4-2-3-9-22/h5-8,16-18,20, 23,26H,2-4,9-12,22H2,1H3, (H,24,27)(H,28,29)/t16-,1 7+,18-,20-/m0/s1; IZMYQNBWNCVEHB-DMUMMCEESA-N |
CC(=O)O[C@@H]1[C@H](CN[C@@H]1Cc2ccc(cc2) OCC(=O)N[C@@H](CCCCN)C(=O)O)O; CC(=O)OC1 C(CNC1Cc2ccc(cc2)OCC(=O)NC(CCCCN)C(=O)O) O; CC(=O)O[CH]1[CH](O)CN[CH]1Cc2ccc(OCC( =O)N[CH](CCCCN)C(O)=O)cc2; CC(=O)O[C@@H] 1[C@@H](O)CN[C@@H]1Cc2ccc(OCC(=O)N[C@@H] (CCCCN)C(O)=O)cc2 |
(2S)-2-[2-[4-[[(2R,3S,4S)-3-acetyloxy-4-oxidanyl-pyrrolidin-2-yl]methyl]phenoxy]ethanoylamino]-6-azanyl-hexanoic acid |
| 131 |  A1IC4 |
7 | C24 H34 Cl N9 O10 | InChI=1S/C24H34ClN9O10/c2 5-23-29-7-14(33-23)18(37) 17(22(41)42)34-20(39)12(4 -10-6-27-9-30-10)31-19(38 )13(5-11(35)8-44-24(26)43 )32-21(40)16-15(36)2-1-3- 28-16/h6-7,9,11-13,15-18, 28,35-37H,1-5,8H2,(H2,26, 43)(H,27,30)(H,29,33)(H,3 1,38)(H,32,40)(H,34,39)(H ,41,42)/t11-,12-,13-,15+, 16-,17-,18+/m0/s1; MPRVLYUMDIXCGD-XYYQMEIKSA-N |
NC(=O)OC[CH](O)C[CH](NC(=O)[CH]1NCCC[CH] 1O)C(=O)N[CH](Cc2c[nH]cn2)C(=O)N[CH]([CH ](O)c3c[nH]c(Cl)n3)C(O)=O; c1c(nc[nH]1)C C(C(=O)NC(C(c2c[nH]c(n2)Cl)O)C(=O)O)NC(= O)C(CC(COC(=O)N)O)NC(=O)C3C(CCCN3)O; c1c (nc[nH]1)C[C@@H](C(=O)N[C@@H]([C@@H](c2c [nH]c(n2)Cl)O)C(=O)O)NC(=O)[C@H](C[C@@H] (COC(=O)N)O)NC(=O)[C@@H]3[C@@H](CCCN3)O; NC(=O)OC[C@@H](O)C[C@H](NC(=O)[C@H]1NCC C[C@H]1O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N [C@@H]([C@H](O)c3c[nH]c(Cl)n3)C(O)=O |
(2S,3S)-2-[[(2S)-2-[[(2S,4S)-5-aminocarbonyloxy-4-oxidanyl-2-[[(2S,3R)-3-oxidanylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(2-chloranyl-1H-imidazol-4-yl)-3-oxidanyl-propanoic acid |
| 132 |  A1IJK |
6 | C27 H27 N O8 | InChI=1S/C27H27NO8/c1-15( 29)14-35-10-2-9-28-26(32) 16-3-6-19(27(33)34)22(11- 16)25-20-7-4-17(30)12-23( 20)36-24-13-18(31)5-8-21( 24)25/h3-8,11,15,29,36H,2 ,9-10,12-14H2,1H3,(H,28,3 2)(H,33,34)/t15-/m1/s1; GVYCNBHUBWDBFF-OAHLLOKOSA-N |
CC(COCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)CC 3=[OH]C4=C2C=CC(=O)C4)C(=O)O)O; C[C@H](C OCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)CC3=[O H]C4=C2C=CC(=O)C4)C(=O)O)O; C[C@@H](O)CO CCCNC(=O)c1ccc(C(O)=O)c(c1)c2c3C=CC(=O)C c3[oH]c4CC(=O)C=Cc24; C[CH](O)COCCCNC(=O )c1ccc(C(O)=O)c(c1)c2c3C=CC(=O)Cc3[oH]c4 CC(=O)C=Cc24 |
2-[3,6-bis(oxidanylidene)-4,5-dihydroxanthen-9-yl]-4-[3-[(2R)-2-oxidanylpropoxy]propylcarbamoyl]benzoic acid |
| 133 |  A1IWA |
1 | C16 H19 N O4 | InChI=1S/C16H19NO4/c1-3-8 -20-13-6-4-12(5-7-13)9-14 -16(21-11(2)18)15(19)10-1 7-14/h1,4-7,14-17,19H,8-1 0H2,2H3/t14-,15+,16+/m1/s 1; ZCMDJPGGPUGBJT-PMPSAXMXSA-N |
CC(=O)O[CH]1[CH](O)CN[CH]1Cc2ccc(OCC#C)c c2; CC(=O)O[C@@H]1[C@@H](O)CN[C@@H]1Cc2c cc(OCC#C)cc2; CC(=O)OC1C(CNC1Cc2ccc(cc2) OCC#C)O; CC(=O)O[C@@H]1[C@H](CN[C@@H]1Cc 2ccc(cc2)OCC#C)O |
[(2R,3S,4S)-4-oxidanyl-2-[(4-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl] ethanoate |
| 134 |  A1IY6 |
2 | C14 H22 N8 O4 Se | InChI=1S/C14H22N8O4Se/c15 -5(11(17)25)1-2-27-3-6-8( 23)9(24)13(26-6)22-4-19-7 -10(16)20-14(18)21-12(7)2 2/h4-6,8-9,13,23-24H,1-3, 15H2,(H2,17,25)(H4,16,18, 20,21)/t5-,6+,8+,9+,13+/m 0/s1; MSXIHLRPNLBPQD-YTMOPEAISA-N |
c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H] (O3)C[Se]CC[C@@H](C(=O)N)N)O)O)N)N; N[CH ](CC[Se]C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3 c(N)nc(N)nc23)C(N)=O; c1nc2c(nc(nc2n1C3C (C(C(O3)C[Se]CCC(C(=O)N)N)O)O)N)N; N[C@@ H](CC[Se]C[C@H]1O[C@H]([C@H](O)[C@@H]1O) n2cnc3c(N)nc(N)nc23)C(N)=O |
Se-2,6-diaminopurinribosyl-selenohomocysteineamide; (2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylselanyl]butanamide; SeDHA |
| 135 |  A1JA7 |
1 | C29 H51 N5 O21 | InChI=1S/C29H51N5O21/c1-7 (39)33-12-8(3-35)49-26(54 -23-16(43)24(34-28(30)31) 48-11(6-38)20(23)55-29(32 )46)17(44)21(12)52-27-18( 45)22(13(40)9(4-36)50-27) 53-25-15(42)14(41)19(47-2 )10(5-37)51-25/h8-27,35-3 8,40-45H,3-6H2,1-2H3,(H2, 32,46)(H,33,39)(H4,30,31, 34)/t8-,9-,10-,11+,12-,13 +,14-,15-,16-,17-,18-,19+ ,20+,21+,22+,23-,24+,25+, 26+,27+/m1/s1; IDNIPLSFYFMZQT-LORGCGRJSA-N |
CC(=O)NC1C(OC(C(C1OC2C(C(C(C(O2)CO)O)OC3 C(C(C(C(O3)CO)OC)O)O)O)O)OC4C(C(OC(C4OC( =O)N)CO)NC(=N)N)O)CO; [H]/N=C(/N)\N[C@@H ]1[C@@H]([C@H]([C@H]([C@@H](O1)CO)OC(=O) N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO )NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H] (O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H] (O4)CO)OC)O)O)O)O)O; CO[CH]1[CH](O)[CH]( O)[CH](O[CH]1CO)O[CH]2[CH](O)[CH](CO)O[C H](O[CH]3[CH](O)[CH](O[CH](CO)[CH]3NC(C) =O)O[CH]4[CH](O)[CH](NC(N)=N)O[CH](CO)[C H]4OC(N)=O)[CH]2O; CO[C@@H]1[C@H](O)[C@@ H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@@H](O)[ C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H] (O[C@H](CO)[C@H]3NC(C)=O)O[C@@H]4[C@@H]( O)[C@@H](NC(N)=N)O[C@@H](CO)[C@@H]4OC(N) =O)[C@@H]2O |
[(2~{S},3~{S},4~{R},5~{R},6~{S})-4-[(2~{S},3~{R},4~{S},5~{R},6~{S})-5-acetamido-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-5-methoxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-oxan-2-yl]oxy-6-carbamimidamido-2-(hydroxymethyl)-5-oxidanyl-oxan-3-yl] carbamate |
| 136 |  A1JAI |
4 | C35 H64 N8 O21 | InChI=1S/C35H64N8O21/c1-1 2(48)42-17-13(8-44)58-31( 63-28-21(52)29(57-16(11-4 7)25(28)64-35(38)55)43-34 (37)41-7-5-4-6-40-33(36)3 9-2)22(53)26(17)61-32-23( 54)27(18(49)14(9-45)59-32 )62-30-20(51)19(50)24(56- 3)15(10-46)60-30/h13-32,4 4-47,49-54H,4-11H2,1-3H3, (H2,38,55)(H,42,48)(H3,36 ,39,40)(H3,37,41,43)/t13- ,14-,15-,16+,17-,18+,19-, 20-,21-,22-,23-,24+,25+,2 6+,27+,28-,29+,30+,31+,32 +/m1/s1; AEUZWXFILCTIFJ-KFUOLALQSA-N |
CNC(=N)NCCCCNC(=N)N[C@H]1O[C@@H](CO)[C@H ](OC(N)=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H] (NC(C)=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O )[C@H](O[C@@H]4O[C@H](CO)[C@H](OC)[C@H]( O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O; CC(=O )NC1C(OC(C(C1OC2C(C(C(C(O2)CO)O)OC3C(C(C (C(O3)CO)OC)O)O)O)O)OC4C(C(OC(C4OC(=O)N) CO)NC(=N)NCCCCNC(=N)NC)O)CO; CNC(=N)NCCC CNC(=N)N[CH]1O[CH](CO)[CH](OC(N)=O)[CH]( O[CH]2O[CH](CO)[CH](NC(C)=O)[CH](O[CH]3O [CH](CO)[CH](O)[CH](O[CH]4O[CH](CO)[CH]( OC)[CH](O)[CH]4O)[CH]3O)[CH]2O)[CH]1O; [ H]/N=C(\NC)/NCCCCN/C(=N/[H])/N[C@@H]1[C@ @H]([C@H]([C@H]([C@@H](O1)CO)OC(=O)N)O[C @H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)NC(= O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)C O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C O)OC)O)O)O)O)O |
[(2~{S},3~{S},4~{R},5~{R},6~{S})-4-[(2~{S},3~{R},4~{S},5~{R},6~{S})-5-acetamido-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-5-methoxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-oxan-2-yl]oxy-2-(hydroxymethyl)-6-[[~{N}-[4-[(~{N}-methylcarbamimidoyl)amino]butyl]carbamimidoyl]amino]-5-oxidanyl-oxan-3-yl] carbamate |
| 137 |  A1L32 |
1 | C58 H92 N6 O17 | InChI=1S/C58H92N6O17/c1-1 5-43-58(10,72)52(81-55-47 (68)46(67)49(42(29-65)77- 55)74-30-37-16-18-39(19-1 7-37)64-28-40(60-61-64)38 -20-22-59-23-21-38)35(6)6 3(13)27-31(2)25-56(8,71)5 1(80-54-45(66)41(62(11)12 )24-32(3)75-54)33(4)48(34 (5)53(70)78-43)79-44-26-5 7(9,73-14)50(69)36(7)76-4 4/h16-23,28,31-36,41-52,5 4-55,65-69,71-72H,15,24-2 7,29-30H2,1-14H3/t31-,32- ,33+,34-,35-,36+,41+,42-, 43-,44+,45-,46-,47-,48+,4 9-,50+,51-,52-,54+,55-,56 -,57-,58-/m1/s1; NUWDGIXRDBXIRJ-VBLMKXDASA-N |
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[ C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C )O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC )C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C )O)(C)O)C)C)C)O[C@@H]4[C@@H]([C@H]([C@@H ]([C@H](O4)CO)OCc5ccc(cc5)n6cc(nn6)c7ccn cc7)O)O)(C)O; CC[CH]1OC(=O)[CH](C)[CH](O [CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[CH](C) [CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[C ](C)(O)C[CH](C)CN(C)[CH](C)[CH](O[CH]4O[ CH](CO)[CH](OCc5ccc(cc5)n6cc(nn6)c7ccncc 7)[CH](O)[CH]4O)[C]1(C)O; CC[C@H]1OC(=O) [C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H ](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[ C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C [C@@H](C)CN(C)[C@H](C)[C@@H](O[C@H]4O[C@ H](CO)[C@@H](OCc5ccc(cc5)n6cc(nn6)c7ccnc c7)[C@H](O)[C@H]4O)[C@]1(C)O; CCC1C(C(C( N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C )O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C )C)C)OC4C(C(C(C(O4)CO)OCc5ccc(cc5)n6cc(n n6)c7ccncc7)O)O)(C)O |
(2~{R},3~{R},4~{R},5~{R},8~{R},10~{R},11~{R},12~{S},13~{S},14~{R})-11-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4-bis(oxidanyl)-5-[[4-(4-pyridin-4-yl-1,2,3-triazol-1-yl)phenyl]methoxy]oxan-2-yl]oxy-13-[(2~{R},4~{R},5~{S},6~{S})-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,10-bis(oxidanyl)-1-oxa-6-azacyclopentadecan-15-one; KU-13, chemically modified azithromycin |
| 138 |  A1L3Y |
4 | C22 H32 N6 O7 | InChI=1S/C22H32N6O7/c23-4 -7-31-10-12-33-13-11-32-9 -6-25-19(29)15-28-14-18-2 1(27-22(28)30)26-20-16(34 -8-5-24)2-1-3-17(20)35-18 /h1-3,14H,4-13,15,23-24H2 ,(H,25,29)(H,26,27,30); IOPVLKFMUHLRKC-UHFFFAOYSA-N |
c1cc2c(c(c1)OCCN)NC3=NC(=O)N(C=C3O2)CC(= O)NCCOCCOCCOCCN; NCCOCCOCCOCCNC(=O)CN1C= C2Oc3cccc(OCCN)c3NC2=NC1=O |
~{N}-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethyl]-2-[9-(2-azanylethoxy)-2-oxidanylidene-10~{H}-pyrimido[5,4-b][1,4]benzoxazin-3-yl]ethanamide |
| 139 |  A1L8F CHEMBL1221863 |
1 | C17 H19 N O4 | InChI=1S/C17H19NO4/c1-20- 15-4-11-12-7-18(13(11)5-1 4(15)19)6-9-2-16-17(3-10( 9)12)22-8-21-16/h2-4,12-1 5,19H,5-8H2,1H3/t12-,13-, 14-,15-/m0/s1; MKYLOMHWHWEFCT-AJNGGQMLSA-N |
COC1C=C2C(CC1O)N3Cc4cc5c(cc4C2C3)OCO5; C O[C@H]1C=C2[C@H](C[C@@H]1O)[N@@]3C[C@H]2 c4cc5OCOc5cc4C3; CO[C@H]1C=C2[C@H](C[C@@ H]1O)[N@]3Cc4cc5c(cc4[C@@H]2C3)OCO5; CO[ CH]1C=C2[CH](C[CH]1O)[N]3C[CH]2c4cc5OCOc 5cc4C3 |
(1S,13S,15S,16S)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol; Montanine |
| 140 |  A1LVZ |
2 | C12 H16 F I N3 O12 P3 | InChI=1S/C12H16FIN3O12P3/ c1-5-8-6(14)2-17(11(8)16- 4-15-5)12-9(13)10(18)7(27 -12)3-26-31(22,23)29-32(2 4,25)28-30(19,20)21/h2,4, 7,9-10,12,18H,3H2,1H3,(H, 22,23)(H,24,25)(H2,19,20, 21)/t7-,9+,10-,12-/m1/s1; SDPCZQPAUGWGIT-DLYFRVTGSA-N |
Cc1c2c(cn(c2ncn1)[C@H]3[C@H]([C@@H]([C@H ](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)I ; Cc1ncnc2n(cc(I)c12)[CH]3O[CH](CO[P](O) (=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3 F; Cc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO[P ](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O )[C@@H]3F; Cc1c2c(cn(c2ncn1)C3C(C(C(O3)C OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)I |
[[(2~{R},3~{R},4~{S},5~{R})-4-fluoranyl-5-(5-iodanyl-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| 141 |  A1LXN CHEMBL3233216 |
2 | C6 H7 N5 O | InChI=1S/C6H7N5O/c1-2-8-3 -4(9-2)10-6(7)11-5(3)12/h 1H3,(H4,7,8,9,10,11,12); DJGMEMUXTWZGIC-UHFFFAOYSA-N |
Cc1[nH]c2c(n1)C(=O)NC(=N2)N; Cc1[nH]c2N= C(N)NC(=O)c2n1 |
2-azanyl-8-methyl-1,9-dihydropurin-6-one |
| 142 |  A1LYK |
1 | C17 H17 N O3 | InChI=1S/C17H17NO3/c1-18( 2)9-10-20-12-7-8-16-14(11 -12)17(19)13-5-3-4-6-15(1 3)21-16/h3-8,11H,9-10H2,1 -2H3; ZMRHVXPPMFZZHV-UHFFFAOYSA-N |
CN(C)CCOc1ccc2c(c1)C(=O)c3ccccc3O2; CN(C )CCOc1ccc2Oc3ccccc3C(=O)c2c1 |
2-[2-(dimethylamino)ethoxy]xanthen-9-one |
| 143 |  A1LYL CHEMBL1645555 |
1 | C16 H19 N3 O | InChI=1S/C16H19N3O/c1-11- 16-14(6-7-17-11)13-5-4-12 (10-15(13)18-16)20-9-8-19 (2)3/h4-7,10,18H,8-9H2,1- 3H3; RMAYMVOWWDYRGB-UHFFFAOYSA-N |
CN(C)CCOc1ccc2c([nH]c3c(C)nccc23)c1; Cc1 c2c(ccn1)c3ccc(cc3[nH]2)OCCN(C)C |
~{N},~{N}-dimethyl-2-[(1-methyl-9~{H}-pyrido[3,4-b]indol-7-yl)oxy]ethanamine |
| 144 |  A23 CHEMBL1230695 ZINC000013776853 |
2 | C10 H13 N5 O9 P2 | InChI=1S/C10H13N5O9P2/c11 -8-5-9(13-2-12-8)15(3-14- 5)10-7-6(23-26(19,20)24-7 )4(22-10)1-21-25(16,17)18 /h2-4,6-7,10H,1H2,(H,19,2 0)(H2,11,12,13)(H2,16,17, 18)/t4-,6-,7-,10-/m1/s1; HJMBCNJTGVMDOA-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@ H](O3)COP(=O)(O)O)O[P@@](=O)(O4)O)N; Nc1 ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[C H]4O[P](O)(=O)O[CH]34; c1nc(c2c(n1)n(cn2 )C3C4C(C(O3)COP(=O)(O)O)OP(=O)(O4)O)N; N c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O) =O)[C@H]4O[P@@](O)(=O)O[C@@H]34; O=P1(OC 2C(OC(C2O1)COP(=O)(O)O)n3c4ncnc(N)c4nc3) O |
ADENOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE |
| 145 |  A2F CHEMBL580404 ZINC000001641355 |
1 | C5 H4 F N5 | InChI=1S/C5H4FN5/c6-5-10- 3(7)2-4(11-5)9-1-8-2/h1H, (H3,7,8,9,10,11); WKMPTBDYDNUJLF-UHFFFAOYSA-N |
Nc1nc(F)nc2nc[nH]c12; Fc1nc(c2c(n1)ncn2) N; c1[nH]c2c(nc(nc2n1)F)N |
2-fluoroadenine; 2-fluoro-7H-purin-6-amine |
| 146 |  AAC CHEMBL289004 DB02713 ZINC000001683660 |
1 | C4 H7 N O3 | InChI=1S/C4H7NO3/c1-3(6)5 -2-4(7)8/h2H2,1H3,(H,5,6) (H,7,8); OKJIRPAQVSHGFK-UHFFFAOYSA-N |
CC(=O)NCC(=O)O; O=C(NCC(=O)O)C; CC(=O)NC C(O)=O |
ACETYLAMINO-ACETIC ACID |
| 147 |  AB6 ZINC000064426522 |
2 | C21 H44 N6 O9 | InChI=1S/C21H44N6O9/c22-3 -1-5-26-6-7-34-19-11(27-2 0(33)12(29)2-4-23)8-10(24 )18(17(19)32)36-21-14(25) 16(31)15(30)13(9-28)35-21 /h10-19,21,26,28-32H,1-9, 22-25H2,(H,27,33)/t10-,11 +,12+,13+,14+,15+,16+,17- ,18+,19-,21+/m0/s1; MJKNCJCIMZKDAF-BORACOTDSA-N |
NCCCNCCO[CH]1[CH](O)[CH](O[CH]2O[CH](CO) [CH](O)[CH](O)[CH]2N)[CH](N)C[CH]1NC(=O) [CH](O)CCN; C1C(C(C(C(C1NC(=O)C(CCN)O)OC CNCCCN)O)OC2C(C(C(C(O2)CO)O)O)N)N; C1[C@ @H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@@ H](CCN)O)OCCNCCCN)O)O[C@@H]2[C@@H]([C@H] ([C@@H]([C@H](O2)CO)O)O)N)N; NCCCNCCO[C@ @H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@ H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC( =O)[C@H](O)CCN; O=C(NC2CC(N)C(OC1OC(C(O) C(O)C1N)CO)C(O)C2OCCNCCCN)C(O)CCN |
(2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL)AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE |
| 148 |  AB9 ZINC000064426451 |
3 | C20 H43 N7 O8 | InChI=1S/C20H43N7O8/c21-2 -1-11(28)19(32)27-10-7-9( 24)17(16(31)18(10)33-6-5- 26-4-3-22)35-20-13(25)15( 30)14(29)12(8-23)34-20/h9 -18,20,26,28-31H,1-8,21-2 5H2,(H,27,32)/t9-,10+,11+ ,12+,13+,14+,15+,16-,17+, 18-,20+/m0/s1; OGRDTONULPXNRP-HSDDYVLRSA-N |
C1C(C(C(C(C1NC(=O)C(CCN)O)OCCNCCN)O)OC2C (C(C(C(O2)CN)O)O)N)N; NCCNCCO[CH]1[CH](O )[CH](O[CH]2O[CH](CN)[CH](O)[CH](O)[CH]2 N)[CH](N)C[CH]1NC(=O)[CH](O)CCN; O=C(NC2 CC(N)C(OC1OC(C(O)C(O)C1N)CN)C(O)C2OCCNCC N)C(O)CCN; C1[C@@H]([C@H]([C@@H]([C@H]([ C@@H]1NC(=O)[C@@H](CCN)O)OCCNCCN)O)O[C@@ H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N )N; NCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2 O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H ](N)C[C@H]1NC(=O)[C@H](O)CCN |
(2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINOETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTANAMIDE |
| 149 |  ACA CHEMBL1046 DB00513 ZINC000001529425 |
3 | C6 H13 N O2 | InChI=1S/C6H13NO2/c7-5-3- 1-2-4-6(8)9/h1-5,7H2,(H,8 ,9); SLXKOJJOQWFEFD-UHFFFAOYSA-N |
O=C(O)CCCCCN; C(CCC(=O)O)CCN; NCCCCCC(O) =O |
6-AMINOHEXANOIC ACID; AMINOCAPROIC ACID |
| 150 |  ACT DB14511 |
46 | C2 H3 O2 | InChI=1S/C2H4O2/c1-2(3)4/ h1H3,(H,3,4)/p-1; QTBSBXVTEAMEQO-UHFFFAOYSA-M |
[O-]C(=O)C; CC(=O)[O-]; CC([O-])=O | ACETATE ION |
| 151 |  ACY CHEMBL539 DB03166 ZINC000005224164 |
14 | C2 H4 O2 | InChI=1S/C2H4O2/c1-2(3)4/ h1H3,(H,3,4); QTBSBXVTEAMEQO-UHFFFAOYSA-N |
CC(O)=O; CC(=O)O; O=C(O)C | ACETIC ACID |
| 152 |  ADE CHEMBL226345 DB00173 ZINC000000000882 |
12 | C5 H5 N5 | InChI=1S/C5H5N5/c6-4-3-5( 9-1-7-3)10-2-8-4/h1-2H,(H 3,6,7,8,9,10); GFFGJBXGBJISGV-UHFFFAOYSA-N |
Nc1ncnc2[nH]cnc12; c1[nH]c2c(n1)c(ncn2)N ; n1c(c2ncnc2nc1)N |
ADENINE |
| 153 |  ADN CHEMBL477 DB00640 ZINC000002169830 |
9 | C10 H13 N5 O4 | InChI=1S/C10H13N5O4/c11-8 -5-9(13-2-12-8)15(3-14-5) 10-7(18)6(17)4(1-16)19-10 /h2-4,6-7,10,16-18H,1H2,( H2,11,12,13)/t4-,6-,7-,10 -/m1/s1; OIRDTQYFTABQOQ-KQYNXXCUSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH ]3O; n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CO)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3 O[C@H](CO)[C@@H](O)[C@H]3O; c1nc(c2c(n1) n(cn2)C3C(C(C(O3)CO)O)O)N |
ADENOSINE |
| 154 |  ADP CHEMBL14830 DB16833 ZINC000012360703 |
3 | C10 H15 N5 O10 P2 | InChI=1S/C10H15N5O10P2/c1 1-8-5-9(13-2-12-8)15(3-14 -5)10-7(17)6(16)4(24-10)1 -23-27(21,22)25-26(18,19) 20/h2-4,6-7,10,16-17H,1H2 ,(H,21,22)(H2,11,12,13)(H 2,18,19,20)/t4-,6-,7-,10- /m1/s1; XTWYTFMLZFPYCI-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N; Nc 1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P ](O)(O)=O)[CH](O)[CH]3O; O=P(O)(O)OP(=O) (O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O; Nc1n cnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O) O[P](O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2c( n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O )O)O)N |
ADENOSINE-5'-DIPHOSPHATE |
| 155 |  AG CHEMBL1230866 DB14521 |
109 | Ag | InChI=1S/Ag/q+1; FOIXSVOLVBLSDH-UHFFFAOYSA-N |
[Ag+] | SILVER ION |
| 156 |  AG2 CHEMBL58343 DB08838 ZINC000001532560 |
3 | C5 H14 N4 | InChI=1S/C5H14N4/c6-3-1-2 -4-9-5(7)8/h1-4,6H2,(H4,7 ,8,9); QYPPJABKJHAVHS-UHFFFAOYSA-N |
NCCCCNC(N)=N; [N@H]=C(N)NCCCCN; C(CCNC(= N)N)CN |
AGMATINE; (4-AMINOBUTYL)GUANIDINE |
| 157 |  AGU CHEMBL225304 DB05383 ZINC000008034829 |
2 | C H6 N4 | InChI=1S/CH6N4/c2-1(3)5-4 /h4H2,(H4,2,3,5); HAMNKKUPIHEESI-UHFFFAOYSA-N |
C(=N)(N)NN; NNC(N)=N; [N@H]=C(N)NN | AMINOGUANIDINE |
| 158 |  AKN CHEMBL177 DB00479 ZINC000008214483 |
18 | C22 H43 N5 O13 | InChI=1S/C22H43N5O13/c23- 2-1-8(29)20(36)27-7-3-6(2 5)18(39-22-16(34)15(33)13 (31)9(4-24)37-22)17(35)19 (7)40-21-14(32)11(26)12(3 0)10(5-28)38-21/h6-19,21- 22,28-35H,1-5,23-26H2,(H, 27,36)/t6-,7+,8-,9+,10+,1 1-,12+,13+,14+,15-,16+,17 -,18+,19-,21+,22+/m0/s1; LKCWBDHBTVXHDL-RMDFUYIESA-N |
NCC[CH](O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2 O[CH](CN)[CH](O)[CH](O)[CH]2O)[CH](O)[CH ]1O[CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O; C 1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)C O)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N; O=C( NC3C(OC1OC(C(O)C(N)C1O)CO)C(O)C(OC2OC(CN )C(O)C(O)C2O)C(N)C3)C(O)CCN; C1[C@@H]([C @H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN) O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C O)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C @H](O3)CN)O)O)O)N; NCC[C@H](O)C(=O)N[C@@ H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@ H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H ]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O |
(2S)-N-[(1R,2S,3S,4R,5S)-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-azanyl-2-[(2S,3R,4S,5S ,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide; AMIKACIN |
| 159 |  ALA CHEMBL279597 DB00160 ZINC000004658553 |
4 | C3 H7 N O2 | InChI=1S/C3H7NO2/c1-2(4)3 (5)6/h2H,4H2,1H3,(H,5,6)/ t2-/m0/s1; QNAYBMKLOCPYGJ-REOHCLBHSA-N |
CC(C(=O)O)N; C[CH](N)C(O)=O; O=C(O)C(N)C ; C[C@H](N)C(O)=O; C[C@@H](C(=O)O)N |
ALANINE |
| 160 |  AM2 CHEMBL1230961 DB04626 ZINC000008214486 |
52 | C21 H41 N5 O11 | InChI=1S/C21H41N5O11/c1-2 6-11-14(30)18-8(33-20(11) 37-21-16(32)13(29)10(25)9 (4-27)34-21)3-7(24)19(36- 18)35-17-6(23)2-5(22)12(2 8)15(17)31/h5-21,26-32H,2 -4,22-25H2,1H3/t5-,6+,7-, 8+,9-,10-,11+,12+,13+,14- ,15-,16-,17-,18+,19+,20-, 21-/m1/s1; XZNUGFQTQHRASN-XQENGBIVSA-N |
CNC1C(C2C(CC(C(O2)OC3C(CC(C(C3O)O)N)N)N) OC1OC4C(C(C(C(O4)CO)N)O)O)O; O3C(OC1OC(C O)C(N)C(O)C1O)C(NC)C(O)C4OC(OC2C(N)CC(N) C(O)C2O)C(N)CC34; CN[CH]1[CH](O)[CH]2O[C H](O[CH]3[CH](N)C[CH](N)[CH](O)[CH]3O)[C H](N)C[CH]2O[CH]1O[CH]4O[CH](CO)[CH](N)[ CH](O)[CH]4O; CN[C@H]1[C@H]([C@@H]2[C@H] (C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C @@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@ @H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O; CN [C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@ H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C [C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N )[C@H](O)[C@H]4O |
APRAMYCIN; NEBRAMYCIN II; 4-O-(3ALPHA-AMINO-6ALPHA-((4-AMINO-4-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY)-2,3,4,5ABETA,6,7,8,8AALPHA-OCTAHYDRO-8BETA-HYDROXY-7BETA-(METHYLAMINO)PYRANO(3,2-B)PYRAN-2ALPHA-YL)-2-DEOXY-D-STREPTAMINE |
| 161 |  AMP CHEMBL752 DB00131 ZINC000003860156 |
17 | C10 H14 N5 O7 P | InChI=1S/C10H14N5O7P/c11- 8-5-9(13-2-12-8)15(3-14-5 )10-7(17)6(16)4(22-10)1-2 1-23(18,19)20/h2-4,6-7,10 ,16-17H,1H2,(H2,11,12,13) (H2,18,19,20)/t4-,6-,7-,1 0-/m1/s1; UDMBCSSLTHHNCD-KQYNXXCUSA-N |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O )[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O [C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O; c1 nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H ](O3)COP(=O)(O)O)O)O)N; O=P(O)(O)OCC3OC( n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n( cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N |
ADENOSINE MONOPHOSPHATE |
| 162 |  AMZ CHEMBL483849 DB01700 ZINC000004096500 |
9 | C9 H15 N4 O8 P | InChI=1S/C9H15N4O8P/c10-7 -4(8(11)16)12-2-13(7)9-6( 15)5(14)3(21-9)1-20-22(17 ,18)19/h2-3,5-6,9,14-15H, 1,10H2,(H2,11,16)(H2,17,1 8,19)/t3-,5-,6-,9-/m1/s1; NOTGFIUVDGNKRI-UUOKFMHZSA-N |
c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO P(=O)(O)O)O)O)N)C(=O)N; NC(=O)c1ncn([CH] 2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1N; O=C(c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O)N ; c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N) C(=O)N; NC(=O)c1ncn([C@@H]2O[C@H](CO[P]( O)(O)=O)[C@@H](O)[C@H]2O)c1N |
AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE; AICAR |
| 163 |  AN6 CHEMBL1614837 ZINC000064746608 |
2 | C16 H25 N7 O5 | InChI=1S/C16H25N7O5/c1-2- 22(4-3-8(17)16(26)27)5-9- 11(24)12(25)15(28-9)23-7- 21-10-13(18)19-6-20-14(10 )23/h6-9,11-12,15,24-25H, 2-5,17H2,1H3,(H,26,27)(H2 ,18,19,20)/t8-,9+,11+,12+ ,15+/m0/s1; GAMUFACDOHMHSZ-OPYVMVOTSA-N |
CCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H] (O)[C@@H]1O)n2cnc3c(N)ncnc23; CCN(CC[CH] (N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cn c3c(N)ncnc23; CC[N@@](CC[C@@H](C(=O)O)N) C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc nc3N)O)O; O=C(O)C(N)CCN(CC)CC3OC(n2cnc1c (ncnc12)N)C(O)C3O; CCN(CCC(C(=O)O)N)CC1C (C(C(O1)n2cnc3c2ncnc3N)O)O |
5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine |
| 164 |  ANG CHEMBL8040 ZINC000013514984 |
4 | C5 H6 N6 O | InChI=1S/C5H6N6O/c6-4-8-1 -2(9-4)10-5(7)11-3(1)12/h (H6,6,7,8,9,10,11,12); WYDKPTZGVLTYPG-UHFFFAOYSA-N |
NC1=Nc2[nH]c(N)nc2C(=O)N1; O=C1c2nc(nc2N =C(N1)N)N; c12c([nH]c(n1)N)N=C(NC2=O)N |
8-AMINOGUANINE |
| 165 |  ANM CHEMBL423192 DB07374 ZINC000000000954 |
19 | C14 H19 N O4 | InChI=1S/C14H19NO4/c1-9(1 6)19-14-12(15-8-13(14)17) 7-10-3-5-11(18-2)6-4-10/h 3-6,12-15,17H,7-8H2,1-2H3 /t12-,13+,14+/m1/s1; YKJYKKNCCRKFSL-RDBSUJKOSA-N |
CC(=O)OC1C(CNC1Cc2ccc(cc2)OC)O; COc1ccc( C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1; O=C( OC1C(NCC1O)Cc2ccc(OC)cc2)C; CC(=O)O[C@@H ]1[C@H](CN[C@@H]1Cc2ccc(cc2)OC)O; COc1cc c(C[CH]2NC[CH](O)[CH]2OC(C)=O)cc1 |
ANISOMYCIN |
| 166 |  AQJ ZINC000008214478 |
2 | C28 H47 N O8 | InChI=1S/C28H47NO8/c1-10- 22-28(7,34)12-11-21(30)15 (2)13-16(3)25(18(5)23(31) 19(6)26(33)36-22)37-27-24 (32)20(29(8)9)14-17(4)35- 27/h11-12,15-20,22,24-25, 27,32,34H,10,13-14H2,1-9H 3/b12-11+/t15-,16+,17-,18 +,19-,20+,22-,24-,25+,27+ ,28+/m1/s1; UZQBOFAUUTZOQE-VSLWXVDYSA-N |
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H ](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C )[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O; CC[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O[ CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[ CH](C)C(=O)C=C[C]1(C)O; CCC1C(C=CC(=O)C( CC(C(C(C(=O)C(C(=O)O1)C)C)OC2C(C(CC(O2)C )N(C)C)O)C)C)(C)O; C1(OC(C(C)C(C(C)C(C(C )CC(C(C=CC1(C)O)=O)C)OC2C(C(CC(C)O2)N(C) C)O)=O)=O)CC; CC[C@@H]1[C@@](/C=C/C(=O)[ C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C( =O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2) C)N(C)C)O)C)C)(C)O |
(3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside; Pikromycin |
| 167 |  ARG |
40 | C6 H15 N4 O2 | InChI=1S/C6H14N4O2/c7-4(5 (11)12)2-1-3-10-6(8)9/h4H ,1-3,7H2,(H,11,12)(H4,8,9 ,10)/p+1/t4-/m0/s1; ODKSFYDXXFIFQN-BYPYZUCNSA-O |
C(CC(C(=O)O)N)CNC(=[NH2+])N; N[C@@H](CCC NC(N)=[NH2+])C(O)=O; C(C[C@@H](C(=O)O)N) CNC(=[NH2+])N; N[CH](CCCNC(N)=[NH2+])C(O )=O; O=C(O)C(N)CCCN\C(=[NH2+])N |
ARGININE |
| 168 |  ASP CHEMBL274323 DB00128 ZINC000000895032 |
3 | C4 H7 N O4 | InChI=1S/C4H7NO4/c5-2(4(8 )9)1-3(6)7/h2H,1,5H2,(H,6 ,7)(H,8,9)/t2-/m0/s1; CKLJMWTZIZZHCS-REOHCLBHSA-N |
C(C(C(=O)O)N)C(=O)O; C([C@@H](C(=O)O)N)C (=O)O; N[CH](CC(O)=O)C(O)=O; N[C@@H](CC( O)=O)C(O)=O; O=C(O)CC(N)C(=O)O |
ASPARTIC ACID |
| 169 |  AT9 CHEMBL1630001 ZINC000066258646 |
2 | C11 H17 F N5 O13 P3 | InChI=1S/C11H17FN5O13P3/c 1-11(12)6(18)4(2-27-32(23 ,24)30-33(25,26)29-31(20, 21)22)28-9(11)17-3-14-5-7 (17)15-10(13)16-8(5)19/h3 -4,6,9,18H,2H2,1H3,(H,23, 24)(H,25,26)(H2,20,21,22) (H3,13,15,16,19)/t4-,6-,9 -,11-/m1/s1; GFEXCNGIPRYQFE-GITKWUPZSA-N |
C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P ](O)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)N C(=Nc23)N; CC1(C(C(OC1n2cnc3c2N=C(NC3=O) N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F; C[C ]1(F)[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O) O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N ; C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2N=C (NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O )F |
[[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate; AT-9010 |
| 170 |  ATP CHEMBL14249 DB00171 ZINC000004261765 |
52 | C10 H16 N5 O13 P3 | InChI=1S/C10H16N5O13P3/c1 1-8-5-9(13-2-12-8)15(3-14 -5)10-7(17)6(16)4(26-10)1 -25-30(21,22)28-31(23,24) 27-29(18,19)20/h2-4,6-7,1 0,16-17H,1H2,(H,21,22)(H, 23,24)(H2,11,12,13)(H2,18 ,19,20)/t4-,6-,7-,10-/m1/ s1; ZKHQWZAMYRWXGA-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(O)OP(=O)(O)O)O)O)N; Nc1ncnc2n(cnc1 2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P] (O)(O)=O)[CH](O)[CH]3O; O=P(O)(O)OP(=O)( O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C 3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H ]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP( =O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[ C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O )=O)[C@@H](O)[C@H]3O |
ADENOSINE-5'-TRIPHOSPHATE |
| 171 |  AU DB14534 |
10 | Au | InChI=1S/Au/q+1; ZBKIUFWVEIBQRT-UHFFFAOYSA-N |
[Au+] | GOLD ION |
| 172 |  AU3 |
2 | Au | InChI=1S/Au/q+3; CBMIPXHVOVTTTL-UHFFFAOYSA-N |
[Au+3] | GOLD 3+ ION |
| 173 |  AZA CHEMBL219341 DB01875 ZINC000018123155 |
2 | C4 H3 N5 O2 | InChI=1S/C4H3N5O2/c10-3-1 -2(8-9-7-1)5-4(11)6-3/h(H 3,5,6,7,8,9,10,11); KVGVQTOQSNJTJI-UHFFFAOYSA-N |
O=C1NC(=O)c2nn[nH]c2N1; c12c([nH]nn1)NC( =O)NC2=O; O=C2Nc1nnnc1C(=O)N2 |
8-AZAXANTHINE |
| 174 |  AZG CHEMBL374107 DB01667 ZINC000096321491 |
1 | C4 H4 N6 O | InChI=1S/C4H4N6O/c5-4-6-2 -1(3(11)7-4)8-10-9-2/h(H4 ,5,6,7,8,9,10,11); LPXQRXLUHJKZIE-UHFFFAOYSA-N |
c12c(nc(nc1O)N)nn[nH]2; n1c(O)c2c(nc1N)n nn2; Nc1nc(O)c2[nH]nnc2n1 |
5-AMINO-1H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL; 8-AZAGUANINE |
| 175 |  B12 |
4 | C62 H89 Co N13 O14 P | InChI=1S/C62H90N13O14P.Co /c1-29-20-39-40(21-30(29) 2)75(28-70-39)57-52(84)53 (41(27-76)87-57)89-90(85, 86)88-31(3)26-69-49(83)18 -19-59(8)37(22-46(66)80)5 6-62(11)61(10,25-48(68)82 )36(14-17-45(65)79)51(74- 62)33(5)55-60(9,24-47(67) 81)34(12-15-43(63)77)38(7 1-55)23-42-58(6,7)35(13-1 6-44(64)78)50(72-42)32(4) 54(59)73-56;/h20-21,23,28 ,31,34-37,41,52-53,56-57, 72,76,84H,12-19,22,24-27H 2,1-11H3,(H2,63,77)(H2,64 ,78)(H2,65,79)(H2,66,80)( H2,67,81)(H2,68,82)(H,69, 83)(H,85,86);/q;+2/b42-23 -,50-32-,55-33-;/t31-,34- ,35-,36-,37+,41-,52-,53-, 56-,57+,59-,60+,61+,62+;/ m1./s1; LKVIQTCSMMVGFU-DWSMJLPVSA-N |
Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)( O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Co +2]89[N]5=C4C(=C1[NH]8C(=CC2=[N]9C(=C7C) C(C2CCC(=O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C) C)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; [ Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N|2[C] (C)([CH]8N|3=C(C(=C4[CH](CCC(N)=O)C5(C)C )C)[C](C)(CCC(=O)NC[CH](C)O[P](O)(=O)O[C H]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(C)c (C)cc%10%11)[CH]8CC(N)=O)[C](C)(CC(N)=O) [CH]7CCC(N)=O)[C](C)(CC(N)=O)[CH]6CCC(N) =O; [Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N |2[C@@](C)([C@@H]8N|3=C(C(=C4[C@@H](CCC( N)=O)C5(C)C)C)[C@](C)(CCC(=O)NC[C@@H](C) O[P](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H] 9CO)n%10cnc%11cc(C)c(C)cc%10%11)[C@H]8CC (N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[ C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O |
COBALAMIN |
| 176 |  B1Z |
15 | C72 H101 Co N18 O17 P | InChI=1S/C62H90N13O14P.C1 0H12N5O3.Co/c1-29-20-39-4 0(21-30(29)2)75(28-70-39) 57-52(84)53(41(27-76)87-5 7)89-90(85,86)88-31(3)26- 69-49(83)18-19-59(8)37(22 -46(66)80)56-62(11)61(10, 25-48(68)82)36(14-17-45(6 5)79)51(74-62)33(5)55-60( 9,24-47(67)81)34(12-15-43 (63)77)38(71-55)23-42-58( 6,7)35(13-16-44(64)78)50( 72-42)32(4)54(59)73-56;1- 4-6(16)7(17)10(18-4)15-3- 14-5-8(11)12-2-13-9(5)15; /h20-21,23,28,31,34-37,41 ,52-53,56-57,76,84H,12-19 ,22,24-27H2,1-11H3,(H15,6 3,64,65,66,67,68,69,71,72 ,73,74,77,78,79,80,81,82, 83,85,86);2-4,6-7,10,16-1 7H,1H2,(H2,11,12,13);/q;; +1/p-1/t31-,34-,35-,36-,3 7+,41-,52-,53-,56-,57+,59 -,60+,61+,62+;4-,6-,7-,10 -;/m11./s1; NAGDYSDXWHSJMC-OUCXYWSSSA-M |
Cc1cc2c(cc1C)N3C=[N]2[Co]456([N]7=C8C(=C 9[N]4=C(C=C1[N]5=C(C(=C2N6C(C7C(C8(CCC(= O)NCC(OP(=O)(OC4C(OC3C4O)CO)O)C)C)CC(=O) N)(C(C2CCC(=O)N)(C)CC(=O)N)C)C)C(C1CCC(= O)N)(C)CC(=O)N)C(C9CCC(=O)N)(C)C)C)CC1C( C(C(O1)n1cnc2c1ncnc2N)O)O; C[C@@H]1CNC(= O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N|4=C2C (=C5N|6=C(C=C7N|8=C(C(=C9[C@@H](CCC(N)=O )[C@](C)(CC(N)=O)[C@@]3(C)[N@@]9[Co]|4|6 |8(C[C@H]%10O[C@H]([C@H](O)[C@@H]%10O)n% 11cnc%12c(N)ncnc%11%12)|n%13cn([C@H]%14O [C@H](CO)[C@@H](O[P](O)(=O)O1)[C@H]%14O) c%15cc(C)c(C)cc%13%15)C)[C@@](C)(CC(N)=O )[C@@H]7CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O) C; C[CH]1CNC(=O)CC[C]2(C)[CH](CC(N)=O)[C H]3N|4=C2C(=C5N|6=C(C=C7N|8=C(C(=C9[CH]( CCC(N)=O)[C](C)(CC(N)=O)[C]3(C)[N]9[Co]| 4|6|8(C[CH]%10O[CH]([CH](O)[CH]%10O)n%11 cnc%12c(N)ncnc%11%12)|n%13cn([CH]%14O[CH ](CO)[CH](O[P](O)(=O)O1)[CH]%14O)c%15cc( C)c(C)cc%13%15)C)[C](C)(CC(N)=O)[CH]7CCC (N)=O)C(C)(C)[CH]5CCC(N)=O)C |
Adenosylcobalamin; Cobamamide |
| 177 |  B2R CHEMBL2032163 ZINC000035881103 |
11 | C26 H29 N7 O4 | InChI=1S/C26H29N7O4/c1-17 -5-7-19-9-11-21(30-23(19) 28-17)32-25(34)36-15-3-13 -27-14-4-16-37-26(35)33-2 2-12-10-20-8-6-18(2)29-24 (20)31-22/h5-12,27H,3-4,1 3-16H2,1-2H3,(H,28,30,32, 34)(H,29,31,33,35); RLXLNYXAIXVZCE-UHFFFAOYSA-N |
Cc1ccc2ccc(NC(=O)OCCCNCCCOC(=O)Nc3ccc4cc c(C)nc4n3)nc2n1; Cc1ccc2ccc(nc2n1)NC(=O) OCCCNCCCOC(=O)Nc3ccc4ccc(nc4n3)C |
3-[3-[(7-methyl-1,8-naphthyridin-2-yl)carbamoyloxy]propylamino]propyl ~{N}-(7-methyl-1,8-naphthyridin-2-yl)carbamate; Naphthyridine Carbamate Dimer |
| 178 |  B3P CHEMBL63859 DB02676 ZINC000004521259 |
13 | C11 H26 N2 O6 | InChI=1S/C11H26N2O6/c14-4 -10(5-15,6-16)12-2-1-3-13 -11(7-17,8-18)9-19/h12-19 H,1-9H2; HHKZCCWKTZRCCL-UHFFFAOYSA-N |
C(CNC(CO)(CO)CO)CNC(CO)(CO)CO; OCC(NCCCN C(CO)(CO)CO)(CO)CO; OCC(CO)(CO)NCCCNC(CO )(CO)CO |
2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL |
| 179 |  B6M |
3 | C23 H45 N5 O14 | InChI=1S/C23H45N5O14/c24- 2-7-13(32)15(34)10(27)21( 37-7)41-19-9(4-30)39-23(1 7(19)36)42-20-12(31)5(25) 1-6(26)18(20)40-22-11(28) 16(35)14(33)8(3-29)38-22/ h5-23,29-36H,1-4,24-28H2/ t5-,6-,7+,8-,9+,10-,11-,1 2+,13+,14-,15-,16+,17-,18 -,19+,20+,21+,22-,23-/m1/ s1; UOZODPSAJZTQNH-JMVAARTISA-N |
NC[CH]1O[CH](O[CH]2[CH](O)[CH](O[CH]2CO) O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O [CH](CO)[CH](O)[CH](O)[CH]4N)[CH](N)[CH] (O)[CH]1O; C1C(C(C(C(C1N)OC2C(C(C(C(O2)C O)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN) O)O)N)O)O)N; NC[C@@H]1O[C@@H](O[C@@H]2[C @@H](O)[C@H](O[C@H]2CO)O[C@H]3[C@@H](O)[ C@H](N)C[C@@H](N)[C@H]3O[C@H]4O[C@H](CO) [C@@H](O)[C@@H](O)[C@H]4N)[C@H](N)[C@@H] (O)[C@H]1O; C1[C@H]([C@@H]([C@@H]([C@@H] ([C@@H]1N)O[C@@H]2[C@@H]([C@@H]([C@@H]([ C@H](O2)CO)O)O)N)O[C@@H]3[C@@H]([C@H]([C @@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@ @H](O4)CN)O)O)N)O)O)N; C1(OC(C(C(C1N)O)O )CO)OC2C(CC(N)C(C2OC3OC(C(C3O)OC4C(N)C(C (C(CN)O4)O)O)CO)O)N |
(1R,2S,3S,4R,6R)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-L-altropyranosyl)-beta-L-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-allopyranoside |
| 180 |  BA |
161 | Ba | InChI=1S/Ba/q+2; XDFCIPNJCBUZJN-UHFFFAOYSA-N |
[Ba++]; [Ba+2] | BARIUM ION |
| 181 |  BDG |
3 | C6 H14 N2 O4 | InChI=1S/C6H14N2O4/c7-1-2 -4(9)5(10)3(8)6(11)12-2/h 2-6,9-11H,1,7-8H2/t2-,3-, 4-,5-,6+/m1/s1; SQTHUUHOUPJYLK-UKFBFLRUSA-N |
NC[CH]1O[CH](O)[CH](N)[CH](O)[CH]1O; C(C 1C(C(C(C(O1)O)N)O)O)N; C([C@@H]1[C@H]([C @@H]([C@H]([C@H](O1)O)N)O)O)N; NC[C@H]1O [C@H](O)[C@H](N)[C@@H](O)[C@@H]1O; OC1C( O)C(OC(O)C1N)CN |
2,6-diamino-2,6-dideoxy-alpha-D-glucopyranose; O-2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE; 2,6-diamino-2,6-dideoxy-alpha-D-glucose; 2,6-diamino-2,6-dideoxy-D-glucose; 2,6-diamino-2,6-dideoxy-glucose |
| 182 |  BDR ZINC000003860713 |
2 | C5 H10 O5 | InChI=1S/C5H10O5/c6-1-2-3 (7)4(8)5(9)10-2/h2-9H,1H2 /t2-,3-,4-,5-/m1/s1; HMFHBZSHGGEWLO-TXICZTDVSA-N |
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O; C(C1 C(C(C(O1)O)O)O)O; OC[CH]1O[CH](O)[CH](O) [CH]1O; C([C@@H]1[C@H]([C@H]([C@@H](O1)O )O)O)O; OC1C(OC(O)C1O)CO |
beta-D-ribofuranose; beta-D-ribose; D-ribose; ribose; BETA-D-RIBOFURANOSYL |
| 183 |  BER CHEMBL295124 DB04115 ZINC000003779067 |
2 | C20 H18 N O4 | InChI=1S/C20H18NO4/c1-22- 17-4-3-12-7-16-14-9-19-18 (24-11-25-19)8-13(14)5-6- 21(16)10-15(12)20(17)23-2 /h3-4,7-10H,5-6,11H2,1-2H 3/q+1; YBHILYKTIRIUTE-UHFFFAOYSA-N |
COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)O CO5; O1c2c(OC1)cc5c(c2)c4cc3ccc(OC)c(OC) c3c[n+]4CC5; COc1ccc2cc3c4cc5OCOc5cc4CC[ n+]3cc2c1OC |
BERBERINE |
| 184 |  BFT ZINC000038792239 |
1 | C19 H25 N4 O6 P S | InChI=1S/C19H25N4O6PS/c1- 13(23(12-24)11-16-10-21-1 4(2)22-18(16)20)17(8-9-29 -30(26,27)28)31-19(25)15- 6-4-3-5-7-15/h3-7,10,12-1 3,17H,8-9,11H2,1-2H3,(H2, 20,21,22)(H2,26,27,28)/t1 3-,17+/m0/s1; ZVFWYYRSRJTRQB-SUMWQHHRSA-N |
Cc1ncc(c(n1)N)CN(C=O)C(C)C(CCOP(=O)(O)O) SC(=O)c2ccccc2; O=P(O)(O)OCCC(SC(=O)c1cc ccc1)C(N(C=O)Cc2cnc(nc2N)C)C; C[CH]([CH] (CCO[P](O)(O)=O)SC(=O)c1ccccc1)N(Cc2cnc( C)nc2N)C=O; C[C@@H]([C@@H](CCO[P](O)(O)= O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O |
S-BENZOYLTHIAMINE O-MONOPHOSPHATE; BENFOTIAMINE |
| 185 |  BLS CHEMBL476894 ZINC000003594207 |
20 | C17 H26 N8 O5 | InChI=1S/C17H26N8O5/c1-24 (16(20)21)6-4-9(18)8-12(2 6)22-10-2-3-13(30-14(10)1 5(27)28)25-7-5-11(19)23-1 7(25)29/h2-3,5,7,9-10,13- 14H,4,6,8,18H2,1H3,(H3,20 ,21)(H,22,26)(H,27,28)(H2 ,19,23,29)/t9-,10-,13+,14 -/m0/s1; CXNPLSGKWMLZPZ-ZNIXKSQXSA-N |
CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@ @H]1C(O)=O)N2C=CC(=NC2=O)N)C(N)=N; [H]/N =C(\N)/N(C)CC[C@@H](CC(=O)N[C@H]1C=C[C@@ H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N; CN( CC[CH](N)CC(=O)N[CH]1C=C[CH](O[CH]1C(O)= O)N2C=CC(=NC2=O)N)C(N)=N; [H]N=C(N)N(C)C CC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O )N)N; O=C1N=C(N)C=CN1C2OC(C(=O)O)C(C=C2) NC(=O)CC(N)CCN(C(=[N@H])N)C |
BLASTICIDIN S |
| 186 |  BME CHEMBL254951 DB03345 ZINC000008216595 |
2 | C2 H6 O S | InChI=1S/C2H6OS/c3-1-2-4/ h3-4H,1-2H2; DGVVWUTYPXICAM-UHFFFAOYSA-N |
C(CS)O; OCCS | BETA-MERCAPTOETHANOL |
| 187 |  BR |
14 | Br | InChI=1S/BrH/h1H/p-1; CPELXLSAUQHCOX-UHFFFAOYSA-M |
[Br-] | BROMIDE ION |
| 188 |  BTN CHEMBL857 DB00121 ZINC000035024346 |
3 | C10 H16 N2 O3 S | InChI=1S/C10H16N2O3S/c13- 8(14)4-2-1-3-7-9-6(5-16-7 )11-10(15)12-9/h6-7,9H,1- 5H2,(H,13,14)(H2,11,12,15 )/t6-,7-,9-/m0/s1; YBJHBAHKTGYVGT-ZKWXMUAHSA-N |
OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12; OC( =O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12; O =C1NC2C(SCC2N1)CCCCC(=O)O; C1C2C(C(S1)CC CCC(=O)O)NC(=O)N2; C1[C@H]2[C@@H]([C@@H] (S1)CCCCC(=O)O)NC(=O)N2 |
BIOTIN |
| 189 |  C CHEMBL307679 DB03403 ZINC000003861744 |
67 | C9 H14 N3 O8 P | InChI=1S/C9H14N3O8P/c10-5 -1-2-12(9(15)11-5)8-7(14) 6(13)4(20-8)3-19-21(16,17 )18/h1-2,4,6-8,13-14H,3H2 ,(H2,10,11,15)(H2,16,17,1 8)/t4-,6-,7-,8-/m1/s1; IERHLVCPSMICTF-XVFCMESISA-N |
NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)= O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1N)C2C(C( C(O2)COP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[ C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H ]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H ]([C@H](O2)COP(=O)(O)O)O)O; O=C1N=C(N)C= CN1C2OC(C(O)C2O)COP(=O)(O)O |
CYTIDINE-5'-MONOPHOSPHATE |
| 190 |  C2E CHEMBL1231573 ZINC000072319544 |
11 | C20 H24 N10 O14 P2 | InChI=1S/C20H24N10O14P2/c 21-19-25-13-7(15(33)27-19 )23-3-29(13)17-9(31)11-5( 41-17)1-39-45(35,36)44-12 -6(2-40-46(37,38)43-11)42 -18(10(12)32)30-4-24-8-14 (30)26-20(22)28-16(8)34/h 3-6,9-12,17-18,31-32H,1-2 H2,(H,35,36)(H,37,38)(H3, 21,25,27,33)(H3,22,26,28, 34)/t5-,6-,9-,10-,11-,12- ,17-,18-/m1/s1; PKFDLKSEZWEFGL-MHARETSRSA-N |
O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(OC4C(OC(n2 c3N=C(N)NC(=O)c3nc2)C4O)COP(=O)(O)OC5C6O )O)N; c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(C OP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O)N)O )O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[C@@H]([C @H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H]( CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c 6N=C(NC7=O)N)O)O)N=C(NC2=O)N; NC1=Nc2n(c nc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5 [CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH] 3O)n6cnc7C(=O)NC(=Nc67)N; NC1=Nc2n(cnc2C (=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H] 5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C @H]4[C@H]3O)n6cnc7C(=O)NC(=Nc67)N |
9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one); c-di-GMP; Cyclic diguanosine monophosphate |
| 191 |  CA DB14577 |
253 | Ca | InChI=1S/Ca/q+2; BHPQYMZQTOCNFJ-UHFFFAOYSA-N |
[Ca++]; [Ca+2] | CALCIUM ION |
| 192 |  CAC |
4 | C2 H6 As O2 | InChI=1S/C2H7AsO2/c1-3(2, 4)5/h1-2H3,(H,4,5)/p-1; OGGXGZAMXPVRFZ-UHFFFAOYSA-M |
C[As](=O)(C)[O-]; C[As](C)([O-])=O; [O-] [As](=O)(C)C |
CACODYLATE ION; dimethylarsinate |
| 193 |  CAD CHEMBL1231644 DB02994 |
1 | C2 H7 As O2 | InChI=1S/C2H7AsO2/c1-3(2, 4)5/h1-2H3,(H,4,5); OGGXGZAMXPVRFZ-UHFFFAOYSA-N |
O=[As](O)(C)C; C[As](=O)(C)O; C[As](C)(O )=O |
CACODYLIC ACID; HYDROXYDIMETHYLARSINE OXIDE |
| 194 |  CAI CHEMBL1231649 DB11383 |
1 | C42 H67 N O16 | InChI=1S/C42H67NO16/c1-21 (2)16-32(47)57-40-25(6)53 -34(20-42(40,8)50)58-37-2 4(5)54-41(36(49)35(37)43( 9)10)59-38-27(14-15-44)17 -22(3)28(46)12-13-29-30(5 6-29)18-23(4)52-33(48)19- 31(39(38)51-11)55-26(7)45 /h12-13,15,21-25,27,29-31 ,34-41,49-50H,14,16-20H2, 1-11H3/b13-12+/t22-,23-,2 4-,25+,27+,29+,30+,31-,34 +,35-,36-,37-,38+,39+,40+ ,41+,42-/m1/s1; FQVHOULQCKDUCY-OGHXVOSASA-N |
CO[C@H]1[C@@H](CC(=O)O[C@H](C)C[C@@H]2O[ C@H]2/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H ]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@]( C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O4)[C@@ H]([C@H]3O)N(C)C)OC(C)=O; CC1CC(C(C(C(CC (=O)OC(CC2C(O2)C=CC1=O)C)OC(=O)C)OC)OC3C (C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C) (C)O)N(C)C)O)CC=O; O=C(OC1C(O)(C)CC(OC1C )OC4C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C)CC 3OC3C=CC(=O)C(C)CC2CC=O)C(O)C4N(C)C)C)CC (C)C; CO[CH]1[CH](CC(=O)O[CH](C)C[CH]2O[ CH]2C=CC(=O)[CH](C)C[CH](CC=O)[CH]1O[CH] 3O[CH](C)[CH](O[CH]4C[C](C)(O)[CH](OC(=O )CC(C)C)[CH](C)O4)[CH]([CH]3O)N(C)C)OC(C )=O; C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H] (CC(=O)O[C@@H](C[C@H]2[C@@H](O2)\C=C\C1= O)C)OC(=O)C)OC)O[C@H]3[C@@H]([C@H]([C@@H ]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H]( O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O |
CARBOMYCIN A |
| 195 |  CBV ZINC000031490606 |
7 | C9 H13 Br N3 O8 P | InChI=1S/C9H13BrN3O8P/c10 -3-1-13(9(16)12-7(3)11)8- 6(15)5(14)4(21-8)2-20-22( 17,18)19/h1,4-6,8,14-15H, 2H2,(H2,11,12,16)(H2,17,1 8,19)/t4-,5-,6-,8-/m1/s1; KOHPTSGPCYTYFB-UAKXSSHOSA-N |
NC1=NC(=O)N(C=C1Br)[C@@H]2O[C@H](CO[P](O )(O)=O)[C@@H](O)[C@H]2O; C1=C(C(=NC(=O)N 1C2C(C(C(O2)COP(=O)(O)O)O)O)N)Br; C1=C(C (=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)C OP(=O)(O)O)O)O)N)Br; NC1=NC(=O)N(C=C1Br) [CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O; BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O) (O)O)N |
5-BROMOCYTIDINE 5'-(DIHYDROGEN PHOSPHATE) |
| 196 |  CD |
14 | Cd | InChI=1S/Cd/q+2; WLZRMCYVCSSEQC-UHFFFAOYSA-N |
[Cd++]; [Cd+2] | CADMIUM ION |
| 197 |  CDP CHEMBL425252 DB04555 ZINC000008215624 |
1 | C9 H15 N3 O11 P2 | InChI=1S/C9H15N3O11P2/c10 -5-1-2-12(9(15)11-5)8-7(1 4)6(13)4(22-8)3-21-25(19, 20)23-24(16,17)18/h1-2,4, 6-8,13-14H,3H2,(H,19,20)( H2,10,11,15)(H2,16,17,18) /t4-,6-,7-,8-/m1/s1; ZWIADYZPOWUWEW-XVFCMESISA-N |
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP (=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[C@@H]2O[ C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O) [C@H]2O; O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O )N=C(N)C=C1)C(O)C2O; C1=CN(C(=O)N=C1N)[C @H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O )OP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[CH]2O [CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH ]2O |
CYTIDINE-5'-DIPHOSPHATE |
| 198 |  CH1 CHEMBL480328 ZINC000031440313 |
1 | C9 H16 N3 O13 P3 | InChI=1S/C9H16N3O13P3/c10 -7-1-2-12(9(14)11-7)8-6(1 3)3-5(23-8)4-22-27(18,19) 25-28(20,21)24-26(15,16)1 7/h1-2,5-6,8,13H,3-4H2,(H ,18,19)(H,20,21)(H2,10,11 ,14)(H2,15,16,17)/t5-,6+, 8+/m0/s1; CHKFLBOLYREYDO-SHYZEUOFSA-N |
C1[C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N) CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O; NC1 =NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(= O)O[P@@](O)(=O)O[P](O)(O)=O)C[C@H]2O; NC 1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[ P](O)(=O)O[P](O)(O)=O)C[CH]2O; C1C(OC(C1 O)N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP( =O)(O)O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2 OC(N1C(=O)N=C(N)C=C1)C(O)C2 |
3'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE |
| 199 |  CIR CHEMBL444814 DB00155 ZINC000001532614 |
2 | C6 H13 N3 O3 | InChI=1S/C6H13N3O3/c7-4(5 (10)11)2-1-3-9-6(8)12/h4H ,1-3,7H2,(H,10,11)(H3,8,9 ,12)/t4-/m0/s1; RHGKLRLOHDJJDR-BYPYZUCNSA-N |
C(C[C@@H](C(=O)O)N)CNC(=O)N; O=C(O)C(N)C CCNC(=O)N; N[C@@H](CCCNC(N)=O)C(O)=O; C( CC(C(=O)O)N)CNC(=O)N; N[CH](CCCNC(N)=O)C (O)=O |
CITRULLINE |
| 200 |  CL DB14547 |
180 | Cl | InChI=1S/ClH/h1H/p-1; VEXZGXHMUGYJMC-UHFFFAOYSA-M |
[Cl-] | CHLORIDE ION |