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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 401 |  OI9 CHEMBL4448608 ZINC000060183503 |
2 | C19 H34 N8 O8 | InChI=1S/C19H34N8O8/c20-3 -1-2-7(21)4-10(30)24-13-1 4(31)15(35-18(22)33)9(6-2 8)34-17(13)27-19-25-11-8( 29)5-23-16(32)12(11)26-19 /h7-9,11-15,17,28-29,31H, 1-6,20-21H2,(H2,22,33)(H, 23,32)(H,24,30)(H2,25,26, 27)/t7-,8+,9+,11+,12-,13+ ,14-,15-,17+/m0/s1; NRAUADCLPJTGSF-VLSXYIQESA-N |
NCCC[CH](N)CC(=O)N[CH]1[CH](O)[CH](OC(N) =O)[CH](CO)O[CH]1NC2=N[CH]3[CH](N2)[CH]( O)CNC3=O; C1[C@H]([C@@H]2[C@@H](C(=O)N1) N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H]( O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCN)N)O; C 1C(C2C(C(=O)N1)N=C(N2)NC3C(C(C(C(O3)CO)O C(=O)N)O)NC(=O)CC(CCCN)N)O; NCCCC(N)CC(= O)NC1C(O)C(OC(N)=O)C(CO)OC1NC=1NC2C(N=1) C(=O)NCC2O; NCCC[C@H](N)CC(=O)N[C@@H]1[C @H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC 2=N[C@H]3[C@H](N2)[C@H](O)CNC3=O |
Streptothricin F |
| 402 |  OIY CHEMBL4535777 ZINC000087520323 |
32 | C31 H58 N12 O10 | InChI=1S/C31H58N12O10/c32 -7-1-4-15(33)10-20(46)37- 8-2-5-16(34)11-21(47)38-9 -3-6-17(35)12-22(48)40-25 -26(49)27(53-30(36)51)19( 14-44)52-29(25)43-31-41-2 3-18(45)13-39-28(50)24(23 )42-31/h15-19,23-27,29,44 -45,49H,1-14,32-35H2,(H2, 36,51)(H,37,46)(H,38,47)( H,39,50)(H,40,48)(H2,41,4 2,43)/t15-,16-,17-,18+,19 +,23+,24-,25+,26-,27-,29+ /m0/s1; WUJTXMVGXDQPNN-OTQKCRDJSA-N |
NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)NCCC [C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC( N)=O)[C@@H](CO)O[C@H]1NC2=N[C@H]3[C@H](N 2)[C@H](O)CNC3=O; C1[C@H]([C@@H]2[C@@H]( C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H ]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCC NC(=O)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)N) O; NCCC[CH](N)CC(=O)NCCC[CH](N)CC(=O)NCC C[CH](N)CC(=O)N[CH]1[CH](O)[CH](OC(N)=O) [CH](CO)O[CH]1NC2=N[CH]3[CH](N2)[CH](O)C NC3=O; C1C(C2C(C(=O)N1)N=C(N2)NC3C(C(C(C (O3)CO)OC(=O)N)O)NC(=O)CC(CCCNC(=O)CC(CC CNC(=O)CC(CCCN)N)N)N)O; NCCCC(N)CC(=O)NC CCC(N)CC(=O)NCCCC(N)CC(=O)NC1C(O)C(OC(N) =O)C(CO)OC1NC=1NC2C(N=1)C(=O)NCC2O |
Streptothricin D |
| 403 |  OJI CHEMBL1651367 ZINC000040442819 |
1 | C10 H13 N5 O4 | InChI=1S/C10H13N5O4/c11-1 0-12-1-4-8(14-10)15(3-13- 4)9-7(18)6(17)5(2-16)19-9 /h1,3,5-7,9,16-18H,2H2,(H 2,11,12,14)/t5-,6-,7-,9-/ m1/s1; JVOJULURLCZUDE-JXOAFFINSA-N |
c1c2c(nc(n1)N)n(cn2)C3C(C(C(O3)CO)O)O; N c1ncc2ncn([CH]3O[CH](CO)[CH](O)[CH]3O)c2 n1; c1c2c(nc(n1)N)n(cn2)[C@H]3[C@@H]([C@ @H]([C@H](O3)CO)O)O; Nc1ncc2ncn([C@@H]3O [C@H](CO)[C@@H](O)[C@H]3O)c2n1 |
(2R,3R,4S,5R)-2-(2-azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
| 404 |  OLZ CHEMBL1234985 ZINC000001544494 |
1 | C5 H12 N2 O3 | InChI=1S/C5H12N2O3/c6-1-2 -10-3-4(7)5(8)9/h4H,1-3,6 -7H2,(H,8,9)/t4-/m0/s1; SLTGLTLBIVDQKE-BYPYZUCNSA-N |
NCCOC[C@H](N)C(O)=O; O=C(O)C(N)COCCN; C( COCC(C(=O)O)N)N; C(COC[C@@H](C(=O)O)N)N; NCCOC[CH](N)C(O)=O |
O-(2-aminoethyl)-L-serine |
| 405 |  OMG |
1 | C11 H16 N5 O8 P | InChI=1S/C11H16N5O8P/c1-2 2-7-6(17)4(2-23-25(19,20) 21)24-10(7)16-3-13-5-8(16 )14-11(12)15-9(5)18/h3-4, 6-7,10,17H,2H2,1H3,(H2,19 ,20,21)(H3,12,14,15,18)/t 4-,6-,7-,10-/m1/s1; YPMKZCOIEXUDSS-KQYNXXCUSA-N |
CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n 2cnc3C(=O)NC(=Nc23)N; CO[C@@H]1[C@H](O)[ C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC (=Nc23)N; O=C1c2ncn(c2N=C(N)N1)C3OC(C(O) C3OC)COP(=O)(O)O; COC1C(C(OC1n2cnc3c2N=C (NC3=O)N)COP(=O)(O)O)O; CO[C@@H]1[C@@H]( [C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O) (O)O)O |
O2'-METHYLGUANOSINE-5'-MONOPHOSPHATE |
| 406 |  ON0 ZINC000098209266 |
1 | C30 H49 N5 O14 | InChI=1S/C30H49N5O14/c31- 7-13-19(38)20(39)16(34)28 (43-13)48-24-14(8-36)44-3 0(22(24)41)49-26-18(37)11 (32)6-12(33)23(26)46-29-1 7(35)21(40)25-15(45-29)9- 42-27(47-25)10-4-2-1-3-5- 10/h1-5,11-30,36-41H,6-9, 31-35H2/t11-,12+,13+,14-, 15-,16-,17-,18+,19-,20-,2 1-,22-,23-,24-,25-,26-,27 -,28-,29-,30+/m1/s1; BJNRNAHKVYQUCR-CQXNUXSXSA-N |
c1ccc(cc1)C2OCC3C(O2)C(C(C(O3)OC4C(CC(C( C4OC5C(C(C(O5)CO)OC6C(C(C(C(O6)CN)O)O)N) O)O)N)N)N)O; c1ccc(cc1)[C@@H]2OC[C@@H]3[ C@@H](O2)[C@@H]([C@H]([C@H](O3)O[C@@H]4[ C@H](C[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([ C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([ C@@H]([C@@H](O6)CN)O)O)N)O)O)N)N)N)O; NC [C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]( O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3 O[C@H]4O[C@@H]5CO[C@H](O[C@H]5[C@H](O)[C @H]4N)c6ccccc6)[C@@H]2O)[C@H](N)[C@@H](O )[C@@H]1O; NC[CH]1O[CH](O[CH]2[CH](CO)O[ CH](O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[C H]4O[CH]5CO[CH](O[CH]5[CH](O)[CH]4N)c6cc ccc6)[CH]2O)[CH](N)[CH](O)[CH]1O; O4C(OC 3C(N)CC(N)C(O)C3OC2OC(CO)C(OC1OC(CN)C(O) C(O)C1N)C2O)C(N)C(O)C5OC(OCC45)c6ccccc6 |
(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranoside |
| 407 |  OXV |
1 | C33 H44 N4 O5 S | InChI=1S/C33H44N4O5S/c1-3 -4-13-31(38)34-15-18-40-2 0-22-42-23-21-41-19-16-35 -32(39)25-37-29-11-7-8-12 -30(29)43-33(37)24-26-14- 17-36(2)28-10-6-5-9-27(26 )28/h5-12,14,17H,3-4,13,1 5-16,18-25H2,1-2H3,(H,34, 38)(H,35,39); HYWIHCYNOZASJE-UHFFFAOYSA-N |
CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n]1c(Cc2cc[ n](C)c3ccccc23)sc4ccccc14; CCCCC(=O)NCCO CCOCCOCCNC(=O)C[N]1=C(Sc2c1cccc2)CC3=CC= [N](c4c3cccc4)C |
~{N}-[2-[2-[2-[2-[2-[2-[(1-methylquinolin-4-yl)methyl]-1,3-benzothiazol-3-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide |
| 408 |  P12 |
1 | C16 H29 N5 O2 | InChI=1S/C16H27N5O2/c1-22 -14-3-4-15(23-10-2-5-17)1 3(11-14)12-20-6-8-21(9-7- 20)16(18)19/h3-4,11H,2,5- 10,12,17H2,1H3,(H3,18,19) /p+2; XWWAFELYNPUCDX-UHFFFAOYSA-P |
[N@H]=C(N)N2CC[NH+](Cc1cc(OC)ccc1OCCC[NH 3+])CC2; [H]N=C(N)N1CC[NH+](CC1)Cc2cc(cc c2OCCC[NH3+])OC; COc1ccc(OCCC[NH3+])c(C[ NH+]2CCN(CC2)C(N)=N)c1; [H]/N=C(\N)/N1CC [NH+](CC1)Cc2cc(ccc2OCCC[NH3+])OC |
4-[AMINO(IMINO)METHYL]-1-[2-(3-AMMONIOPROPOXY)-5-METHOXYBENZYL]PIPERAZIN-1-IUM; RBT205 INHIBITOR |
| 409 |  P13 ZINC000022040670 |
1 | C24 H33 N5 O | InChI=1S/C24H33N5O/c25-7- 1-15-30-24-5-3-20(19-2-4- 23-21(16-19)6-8-28-23)17- 22(24)18-27-11-14-29-12-9 -26-10-13-29/h2-6,8,16-17 ,26-28H,1,7,9-15,18,25H2; WVRJFVULANTNJW-UHFFFAOYSA-N |
NCCCOc1ccc(cc1CNCCN2CCNCC2)c3ccc4[nH]ccc 4c3; O(c3ccc(c2cc1ccnc1cc2)cc3CNCCN4CCNC C4)CCCN; c1cc2c(cc[nH]2)cc1c3ccc(c(c3)CN CCN4CCNCC4)OCCCN |
N-[2-(3-AMINOPROPOXY)-5-(1H-INDOL-5-YL)BENZYL]-N-(2-PIPERAZIN-1-YLETHYL)AMINE; RBT550 INHIBITOR |
| 410 |  P14 |
1 | C16 H31 N7 O2 | InChI=1S/C16H29N7O2/c1-24 -13-4-5-14(25-9-8-23-16(1 9)20)12(10-13)11-21-6-2-3 -7-22-15(17)18/h4-5,10,21 H,2-3,6-9,11H2,1H3,(H4,17 ,18,22)(H4,19,20,23)/p+2; ZCQAXURCNFAREC-UHFFFAOYSA-P |
COc1ccc(OCCNC(N)=[NH2+])c(CNCCCCNC(N)=[N H2+])c1; COc1ccc(c(c1)CNCCCCNC(=[NH2+])N )OCCNC(=[NH2+])N; O(c1ccc(OC)cc1CNCCCCNC (=[NH2+])\N)CCNC(=[NH2+])\N |
N-[2-(2-{[(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)AMINO]METHYL}-4-METHOXYPHENOXY)ETHYL]GUANIDINE; RBT203 INHIBITOR |
| 411 |  P8F CHEMBL1782463 ZINC000068150110 |
2 | C29 H30 F N3 O7 | InChI=1S/C29H30FN3O7/c1-3 2(2)22-18-8-15-7-14-6-13- 4-3-12(9-33-10-16(30)11-3 3)5-17(13)23(34)19(14)24( 35)20(15)26(37)29(18,40)2 7(38)21(25(22)36)28(31)39 /h3-6,15-16,18,22,34,36-3 7,40H,7-11H2,1-2H3,(H2,31 ,39)/t15-,18-,22-,29-/m0/ s1; DAUIQSOIFWOKJQ-MGVDVOGZSA-N |
CN(C)C1C2CC3Cc4cc5ccc(cc5c(c4C(=O)C3=C(C 2(C(=O)C(=C1O)C(=O)N)O)O)O)CN6CC(C6)F; C N(C)[C@H]1[C@@H]2C[C@@H]3Cc4cc5ccc(CN6CC (F)C6)cc5c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O) C(=C1O)C(N)=O; CN(C)[C@H]1[C@@H]2C[C@@H] 3Cc4cc5ccc(cc5c(c4C(=O)C3=C([C@@]2(C(=O) C(=C1O)C(=O)N)O)O)O)CN6CC(C6)F; CN(C)[CH ]1[CH]2C[CH]3Cc4cc5ccc(CN6CC(F)C6)cc5c(O )c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O |
Pentacycline; (4S,4aS,5aR,14aS)-4-(dimethylamino)-10-[(3-fluoranylazetidin-1-yl)methyl]-3,12,14,14a-tetrakis(oxidanyl)-1,13-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide; Pentacycline TP-038 |
| 412 |  PA1 CHEMBL606759 ZINC000003860469 |
1 | C6 H13 N O5 | InChI=1S/C6H13NO5/c7-3-5( 10)4(9)2(1-8)12-6(3)11/h2 -6,8-11H,1,7H2/t2-,3-,4-, 5-,6+/m1/s1; MSWZFWKMSRAUBD-UKFBFLRUSA-N |
N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H ]1O; N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O ; C(C1C(C(C(C(O1)O)N)O)O)O; C([C@@H]1[C@ H]([C@@H]([C@H]([C@H](O1)O)N)O)O)O; OC1C (O)C(OC(O)C1N)CO |
2-amino-2-deoxy-alpha-D-glucopyranose; alpah-D-glucosamine; 2-amino-2-deoxy-alpha-D-glucose; 2-amino-2-deoxy-D-glucose; 2-amino-2-deoxy-glucose |
| 413 |  PA2 |
1 | C6 H14 N2 O2 | InChI=1S/C6H14N2O2/c7-3-1 -4(8)6(10)5(9)2-3/h3-6,9- 10H,1-2,7-8H2/t3-,4+,5-,6 -/m0/s1; QOLDZWBHLDQIJR-FSIIMWSLSA-N |
C1C(CC(C(C1N)O)O)N; N[CH]1C[CH](N)[CH](O )[CH](O)C1; N[C@H]1C[C@@H](N)[C@H](O)[C@ @H](O)C1; OC1CC(N)CC(N)C1O; C1[C@@H](C[C @@H]([C@H]([C@@H]1N)O)O)N |
PAROMOMYCIN (RING 2) |
| 414 |  PAR CHEMBL370143 DB01421 ZINC000060183170 |
424 | 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-LSWIJEOBSA-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)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; 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)[C H](N)[CH](O)[CH]1O; C1C(C(C(C(C1N)OC2C(C (C(C(O2)CO)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; O(C2C(OC1OC(CO)C(O) C(O)C1N)C(N)CC(N)C2O)C4OC(C(OC3OC(CN)C(O )C(O)C3N)C4O)CO |
PAROMOMYCIN; PAROMOMYCIN I; AMMINOSIDIN; CATENULIN; CRESTOMYCIN; MONOMYCIN A; NEOMYCIN E |
| 415 |  PB |
16 | Pb | InChI=1S/Pb/q+2; RVPVRDXYQKGNMQ-UHFFFAOYSA-N |
[Pb++]; valence; [Pb+2] | LEAD (II) ION |
| 416 |  PCY CHEMBL458512 ZINC000044358916 |
9 | C28 H38 N4 O8 | InChI=1S/C28H38N4O8/c1-15 -9-7-12-20(35)21(15)24(36 )40-14-27(39)23(30-19-11- 8-10-18(13-19)16(2)33)22( 29)28(17(3)34,26(27,4)38) 31-25(37)32(5)6/h7-13,17, 22-23,30,34-35,38-39H,14, 29H2,1-6H3,(H,31,37)/t17- ,22-,23-,26-,27+,28-/m0/s 1; WVIUOSJLUCTGFK-JUJPXXQGSA-N |
C[CH](O)[C]1(NC(=O)N(C)C)[CH](N)[CH](Nc2 cccc(c2)C(C)=O)[C](O)(COC(=O)c3c(C)cccc3 O)[C]1(C)O; Cc1cccc(c1C(=O)OC[C@]2([C@H] ([C@@H]([C@]([C@@]2(C)O)([C@H](C)O)NC(=O )N(C)C)N)Nc3cccc(c3)C(=O)C)O)O; C[C@H](O )[C@]1(NC(=O)N(C)C)[C@@H](N)[C@H](Nc2ccc c(c2)C(C)=O)[C@](O)(COC(=O)c3c(C)cccc3O) [C@]1(C)O; Cc1cccc(c1C(=O)OCC2(C(C(C(C2( C)O)(C(C)O)NC(=O)N(C)C)N)Nc3cccc(c3)C(=O )C)O)O; O=C(c1cc(ccc1)NC2C(O)(C(O)(C(NC( =O)N(C)C)(C2N)C(O)C)C)COC(=O)c3c(cccc3O) C)C |
Pactamycin |
| 417 |  PEG CHEMBL1235226 ZINC000001668756 |
36 | C4 H10 O3 | InChI=1S/C4H10O3/c5-1-3-7 -4-2-6/h5-6H,1-4H2; MTHSVFCYNBDYFN-UHFFFAOYSA-N |
C(COCCO)O; OCCOCCO | DI(HYDROXYETHYL)ETHER |
| 418 |  PG4 CHEMBL1235254 ZINC000001591820 |
36 | C8 H18 O5 | InChI=1S/C8H18O5/c9-1-3-1 1-5-7-13-8-6-12-4-2-10/h9 -10H,1-8H2; UWHCKJMYHZGTIT-UHFFFAOYSA-N |
OCCOCCOCCOCCO; C(COCCOCCOCCO)O | TETRAETHYLENE GLYCOL |
| 419 |  PGE CHEMBL1235259 DB02327 ZINC000001690436 |
29 | C6 H14 O4 | InChI=1S/C6H14O4/c7-1-3-9 -5-6-10-4-2-8/h7-8H,1-6H2; ZIBGPFATKBEMQZ-UHFFFAOYSA-N |
C(COCCOCCO)O; OCCOCCOCCO | TRIETHYLENE GLYCOL |
| 420 |  PHA |
3 | C9 H11 N O | InChI=1S/C9H11NO/c10-9(7- 11)6-8-4-2-1-3-5-8/h1-5,7 ,9H,6,10H2/t9-/m0/s1; CQIUZHAQYHXKRY-VIFPVBQESA-N |
c1ccc(cc1)CC(C=O)N; c1ccc(cc1)C[C@@H](C= O)N; O=CC(N)Cc1ccccc1; N[CH](Cc1ccccc1)C =O; N[C@@H](Cc1ccccc1)C=O |
PHENYLALANINAL |
| 421 |  PHE CHEMBL301523 DB00120 ZINC000000105196 |
28 | C9 H11 N O2 | InChI=1S/C9H11NO2/c10-8(9 (11)12)6-7-4-2-1-3-5-7/h1 -5,8H,6,10H2,(H,11,12)/t8 -/m0/s1; COLNVLDHVKWLRT-QMMMGPOBSA-N |
N[CH](Cc1ccccc1)C(O)=O; N[C@@H](Cc1ccccc 1)C(O)=O; c1ccc(cc1)CC(C(=O)O)N; c1ccc(c c1)C[C@@H](C(=O)O)N; O=C(O)C(N)Cc1ccccc1 |
PHENYLALANINE |
| 422 |  PMZ CHEMBL39560 DB01614 ZINC000000057198 |
1 | C19 H22 N2 O S | InChI=1S/C19H22N2OS/c1-14 (22)15-9-10-19-17(13-15)2 1(12-6-11-20(2)3)16-7-4-5 -8-18(16)23-19/h4-5,7-10, 13H,6,11-12H2,1-3H3; NOSIYYJFMPDDSA-UHFFFAOYSA-N |
CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(C)=O; O= C(c2cc1N(c3c(Sc1cc2)cccc3)CCCN(C)C)C; CC (=O)c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C |
1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-ETHANONE; ACETYLPROMAZINE |
| 423 |  PO4 DB14523 |
6 | O4 P | InChI=1S/H3O4P/c1-5(2,3)4 /h(H3,1,2,3,4)/p-3; NBIIXXVUZAFLBC-UHFFFAOYSA-K |
[O-][P]([O-])([O-])=O; [O-]P([O-])([O-]) =O; [O-]P(=O)([O-])[O-] |
PHOSPHATE ION |
| 424 |  POH CHEMBL65606 |
4 | C44 H38 N8 | InChI=1S/C44H37N8/c1-49-2 1-13-29(14-22-49)41-33-5- 7-35(45-33)42(30-15-23-50 (2)24-16-30)37-9-11-39(47 -37)44(32-19-27-52(4)28-2 0-32)40-12-10-38(48-40)43 (36-8-6-34(41)46-36)31-17 -25-51(3)26-18-31/h5-28H, 1-4H3,(H,45,46,47,48)/q+3 /p+1/b41-33-,41-34-,42-35 -,42-37-,43-36-,43-38-,44 -39-,44-40-; ABCGFHPGHXSVKI-LWQDQPMZSA-O |
C[n+]1ccc(cc1)/c/2c\3/nc(/c(c/4\[nH]/c(c (\c5n/c(c(\c6[nH]c2cc6)/c7cc[n+](cc7)C)/ C=C5)/c8cc[n+](cc8)C)/cc4)/c9cc[n+](cc9) C)C=C3; n5c6c(c1nc(cc1)c(c2cc[n+](cc2)C) c3nc(C=C3)c(c4cc[n+](cc4)C)c8ccc(c(c5C=C 6)c7cc[n+](cc7)C)n8)c9cc[n+](cc9)C; C[n+ ]1ccc(cc1)c2c3ccc([nH]3)c(c4nc(c(c5ccc([ nH]5)c(c6nc2C=C6)c7cc[n+](cc7)C)c8cc[n+] (cc8)C)C=C4)c9cc[n+](cc9)C; C[n+]1ccc(cc 1)c2c3[nH]c(cc3)c(c4cc[n+](C)cc4)c5ccc(n 5)c(c6[nH]c(cc6)c(c7cc[n+](C)cc7)c8ccc2n 8)c9cc[n+](C)cc9 |
(1Z,4Z,9Z,15Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin; TMPyP4 |
| 425 |  POP |
1 | H2 O7 P2 | InChI=1S/H4O7P2/c1-8(2,3) 7-9(4,5)6/h(H2,1,2,3)(H2, 4,5,6)/p-2; XPPKVPWEQAFLFU-UHFFFAOYSA-L |
O[P@@](=O)([O-])O[P@@](=O)(O)[O-]; O[P]( [O-])(=O)O[P](O)([O-])=O; [O-]P(=O)(O)OP ([O-])(=O)O; OP(=O)([O-])OP(=O)(O)[O-] |
PYROPHOSPHATE 2- |
| 426 |  PPS DB02902 ZINC000004228233 |
1 | C10 H15 N5 O13 P2 S | InChI=1S/C10H15N5O13P2S/c 11-8-5-9(13-2-12-8)15(3-1 4-5)10-6(16)7(27-29(17,18 )19)4(26-10)1-25-30(20,21 )28-31(22,23)24/h2-4,6-7, 10,16H,1H2,(H,20,21)(H2,1 1,12,13)(H2,17,18,19)(H,2 2,23,24)/t4-,6-,7-,10-/m1 /s1; GACDQMDRPRGCTN-KQYNXXCUSA-N |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)( =O)O[S](O)(=O)=O)[C@@H](O[P](O)(O)=O)[C@ H]3O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O )(=O)O[S](O)(=O)=O)[CH](O[P](O)(O)=O)[CH ]3O; O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(n cnc12)N)C(O)C3OP(=O)(O)O; c1nc(c2c(n1)n( cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@] (=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N; c1nc( c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OS(=O) (=O)O)OP(=O)(O)O)O)N |
3'-PHOSPHATE-ADENOSINE-5'-PHOSPHATE SULFATE |
| 427 |  PPU ZINC000058632803 |
3 | C22 H30 N7 O8 P | InChI=1S/C22H30N7O8P/c1-2 8(2)19-17-20(25-10-24-19) 29(11-26-17)22-18(30)16(1 5(37-22)9-36-38(32,33)34) 27-21(31)14(23)8-12-4-6-1 3(35-3)7-5-12/h4-7,10-11, 14-16,18,22,30H,8-9,23H2, 1-3H3,(H,27,31)(H2,32,33, 34)/t14-,15+,16+,18+,22+/ m0/s1; NYICMZBLMICLBS-NVWDDTSBSA-N |
CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H ]([C@H](O3)COP(=O)(O)O)NC(=O)[C@H](Cc4cc c(cc4)OC)N)O; CN(C)c1c2c(ncn1)n(cn2)C3C( C(C(O3)COP(=O)(O)O)NC(=O)C(Cc4ccc(cc4)OC )N)O; COc1ccc(C[CH](N)C(=O)N[CH]2[CH](O) [CH](O[CH]2CO[P](O)(O)=O)n3cnc4c(ncnc34) N(C)C)cc1; COc1ccc(C[C@H](N)C(=O)N[C@H]2 [C@@H](O)[C@@H](O[C@@H]2CO[P](O)(O)=O)n3 cnc4c(ncnc34)N(C)C)cc1; O=P(O)(O)OCC4OC( n2cnc1c2ncnc1N(C)C)C(O)C4NC(=O)C(N)Cc3cc c(OC)cc3 |
PUROMYCIN-5'-MONOPHOSPHATE |
| 428 |  PQ0 CHEMBL577120 DB03074 ZINC000005973818 |
1 | C7 H5 N5 O | InChI=1S/C7H5N5O/c8-1-3-2 -10-5-4(3)6(13)12-7(9)11- 5/h2H,(H4,9,10,11,12,13); FMKSMYDYKXQYRV-UHFFFAOYSA-N |
NC1=Nc2[nH]cc(C#N)c2C(=O)N1; c1c(c2c([nH ]1)N=C(NC2=O)N)C#N; N#Cc1cnc2N=C(NC(=O)c 12)N |
2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE; 7-DEAZA-7-CYANO-GUANINE |
| 429 |  PRF CHEMBL1235432 DB03304 ZINC000003869370 |
35 | C7 H9 N5 O | InChI=1S/C7H9N5O/c8-1-3-2 -10-5-4(3)6(13)12-7(9)11- 5/h2H,1,8H2,(H4,9,10,11,1 2,13); MEYMBLGOKYDGLZ-UHFFFAOYSA-N |
NCc1c[nH]c2N=C(N)NC(=O)c12; c1c(c2c([nH] 1)N=C(NC2=O)N)CN; O=C1c2c(cnc2N=C(N1)N)C N |
7-DEAZA-7-AMINOMETHYL-GUANINE |
| 430 |  PRL CHEMBL55400 DB01123 ZINC000003775644 |
2 | C13 H11 N3 | InChI=1S/C13H11N3/c14-10- 3-1-8-5-9-2-4-11(15)7-13( 9)16-12(8)6-10/h1-7H,14-1 5H2; WDVSHHCDHLJJJR-UHFFFAOYSA-N |
n1c3c(cc2c1cc(N)cc2)ccc(c3)N; Nc1ccc2cc3 ccc(N)cc3nc2c1; c1cc(cc2c1cc3ccc(cc3n2)N )N |
PROFLAVIN |
| 431 |  PRO CHEMBL54922 DB00172 ZINC000000895360 |
10 | C5 H9 N O2 | InChI=1S/C5H9NO2/c7-5(8)4 -2-1-3-6-4/h4,6H,1-3H2,(H ,7,8)/t4-/m0/s1; ONIBWKKTOPOVIA-BYPYZUCNSA-N |
C1C[C@H](NC1)C(=O)O; OC(=O)[C@@H]1CCCN1; OC(=O)[CH]1CCCN1; C1CC(NC1)C(=O)O; O=C( O)C1NCCC1 |
PROLINE |
| 432 |  PRP DB01632 ZINC000008215630 |
6 | C5 H13 O14 P3 | InChI=1S/C5H13O14P3/c6-3- 2(1-16-20(8,9)10)17-5(4(3 )7)18-22(14,15)19-21(11,1 2)13/h2-7H,1H2,(H,14,15)( H2,8,9,10)(H2,11,12,13)/t 2-,3-,4-,5-/m1/s1; PQGCEDQWHSBAJP-TXICZTDVSA-N |
C(C1C(C(C(O1)OP(=O)(O)OP(=O)(O)O)O)O)OP( =O)(O)O; C([C@@H]1[C@H]([C@H]([C@H](O1)O [P@@](=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O; O [CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)O[P ](O)(=O)O[P](O)(O)=O; O=P(OC1OC(C(O)C1O) COP(=O)(O)O)(O)OP(=O)(O)O; O[C@H]1[C@@H] (O)[C@H](O[C@@H]1CO[P](O)(O)=O)O[P@](O)( =O)O[P](O)(O)=O |
1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose; ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID; 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribose; 1-O-pyrophosphono-5-O-phosphono-D-ribose; 1-O-pyrophosphono-5-O-phosphono-ribose |
| 433 |  PSU DB03829 ZINC000004095566 |
1 | C9 H13 N2 O9 P | InChI=1S/C9H13N2O9P/c12-5 -4(2-19-21(16,17)18)20-7( 6(5)13)3-1-10-9(15)11-8(3 )14/h1,4-7,12-13H,2H2,(H2 ,16,17,18)(H2,10,11,14,15 )/t4-,5-,6-,7+/m1/s1; MOBMOJGXNHLLIR-GBNDHIKLSA-N |
O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C 2=CNC(=O)NC2=O; C1=C(C(=O)NC(=O)N1)[C@H] 2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O) (O)=O)C2=CNC(=O)NC2=O; C1=C(C(=O)NC(=O)N 1)C2C(C(C(O2)COP(=O)(O)O)O)O |
PSEUDOURIDINE-5'-MONOPHOSPHATE |
| 434 |  PUT CHEMBL46257 DB01917 ZINC000005828633 |
348 | C4 H12 N2 | InChI=1S/C4H12N2/c5-3-1-2 -4-6/h1-6H2; KIDHWZJUCRJVML-UHFFFAOYSA-N |
C(CCN)CN; NCCCCN | 1,4-DIAMINOBUTANE; PUTRESCINE |
| 435 |  PUY CHEMBL469912 DB08437 ZINC000053147179 |
1 | C22 H29 N7 O5 | InChI=1S/C22H29N7O5/c1-28 (2)19-17-20(25-10-24-19)2 9(11-26-17)22-18(31)16(15 (9-30)34-22)27-21(32)14(2 3)8-12-4-6-13(33-3)7-5-12 /h4-7,10-11,14-16,18,22,3 0-31H,8-9,23H2,1-3H3,(H,2 7,32)/t14-,15+,16+,18+,22 +/m0/s1; RXWNCPJZOCPEPQ-NVWDDTSBSA-N |
O=C(NC3C(OC(n2cnc1c2ncnc1N(C)C)C3O)CO)C( N)Cc4ccc(OC)cc4; COc1ccc(C[C@H](N)C(=O)N [C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c (ncnc34)N(C)C)cc1; CN(C)c1c2c(ncn1)n(cn2 )C3C(C(C(O3)CO)NC(=O)C(Cc4ccc(cc4)OC)N)O ; CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@ @H]([C@H](O3)CO)NC(=O)[C@H](Cc4ccc(cc4)O C)N)O; COc1ccc(C[CH](N)C(=O)N[CH]2[CH](O )[CH](O[CH]2CO)n3cnc4c(ncnc34)N(C)C)cc1 |
PUROMYCIN |
| 436 |  PYI DB04768 ZINC000012504503 |
2 | C14 H21 N4 O7 P2 | InChI=1S/C14H20N4O7P2/c1- 10-12(5-7-24-27(22,23)25- 26(19,20)21)4-3-6-18(10)9 -13-8-16-11(2)17-14(13)15 /h3-4,6,8H,5,7,9H2,1-2H3, (H4-,15,16,17,19,20,21,22 ,23)/p+1; ZHKSTKOYQKNDSJ-UHFFFAOYSA-O |
Cc1ncc(C[n+]2cccc(CCO[P@](O)(=O)O[P](O)( O)=O)c2C)c(N)n1; Cc1ncc(C[n+]2cccc(CCO[P ](O)(=O)O[P](O)(O)=O)c2C)c(N)n1; Cc1c(cc c[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O) O; O=P(O)(O)OP(=O)(O)OCCc1ccc[n+](c1C)Cc 2cnc(nc2N)C; Cc1c(ccc[n+]1Cc2cnc(nc2N)C) CCO[P@@](=O)(O)OP(=O)(O)O |
1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIUM; PYRITHIAMIN PYROPHOSPHATE |
| 437 |  PZG ZINC000584905660 |
11 | C14 H18 N7 O7 P | InChI=1S/C14H18N7O7P/c1-5 -7(2-17-20-5)29(25,26)27- 3-6-9(22)10(23)13(28-6)21 -4-16-8-11(21)18-14(15)19 -12(8)24/h2,4,6,9-10,13,2 2-23H,3H2,1H3,(H,17,20)(H ,25,26)(H3,15,18,19,24)/t 6-,9-,10-,13-/m1/s1; KSGRBDIXLOOOHG-ZRFIDHNTSA-N |
Cc1n[nH]cc1[P](O)(=O)OC[C@H]2O[C@H]([C@H ](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N; Cc1c (c[nH]n1)P(=O)(O)OC[C@@H]2[C@H]([C@H]([C @@H](O2)n3cnc4c3N=C(NC4=O)N)O)O; Cc1n[nH ]cc1[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O )n3cnc4C(=O)NC(=Nc34)N; Cc1c(c[nH]n1)P(= O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O) O |
[(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-(3-methyl-1~{H}-pyrazol-4-yl)phosphinic acid |
| 438 |  Q1V |
2 | C21 H26 N13 O12 P2 | InChI=1S/C21H25N13O12P2/c 22-19-27-13-9(15(37)29-19 )25-5-31(13)17-11(35)7(3- 43-17)45-47(39,40)33-1-2- 34(21(33)24)48(41,42)46-8 -4-44-18(12(8)36)32-6-26- 10-14(32)28-20(23)30-16(1 0)38/h1-2,5-8,11-12,17-18 ,24,35-36H,3-4H2,(H8,22,2 3,27,28,29,30,37,38,39,40 ,41,42)/p+1/t7-,8-,11+,12 +,17+,18+/m0/s1; ZVPUVGSJWNSRDP-QIHYXNHISA-O |
c1c[n+](c(n1P(=O)(O)OC2COC(C2O)n3cnc4c3N =C(NC4=O)N)N)P(=O)(O)OC5COC(C5O)n6cnc7c6 N=C(NC7=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O C[CH](O[P](O)(=O)n4cc[n+](c4N)[P](O)(=O) O[CH]5CO[CH]([CH]5O)n6cnc7C(=O)NC(=Nc67) N)[CH]3O; c1c[n+](c(n1P(=O)(O)O[C@H]2CO[ C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N)N)P(=O )(O)O[C@H]5CO[C@H]([C@@H]5O)n6cnc7c6N=C( NC7=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[ C@H](O[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)O [C@H]5CO[C@H]([C@@H]5O)n6cnc7C(=O)NC(=Nc 67)N)[C@H]3O; OP([n+]4c(n(P(O)(OC1COC(C1 O)n2c3c(nc2)C(NC(N)=N3)=O)=O)cc4)N)(OC5C (C(OC5)n7c6N=C(N)NC(=O)c6nc7)O)=O |
2-amino-3-[(R)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1-[(S)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium |
| 439 |  Q44 CHEMBL1224659 ZINC000000058129 |
1 | C7 H7 N5 O2 | InChI=1S/C7H7N5O2/c1-3(13 )10-7-11-5-4(6(14)12-7)8- 2-9-5/h2H,1H3,(H3,8,9,10, 11,12,13,14); MXSMRDDXWJSGMC-UHFFFAOYSA-N |
CC(=O)NC1=NC(=O)c2nc[nH]c2N1; C1(N=C(NC( C)=O)Nc2c1ncn2)=O; CC(=O)NC1=NC(=O)c2c([ nH]cn2)N1 |
N-(6-oxo-6,9-dihydro-3H-purin-2-yl)acetamide |
| 440 |  QAX |
2 | C17 H23 N3 O3 | InChI=1S/C17H23N3O3/c1-22 -15-10-13-14(18-12-19-17( 13)21)11-16(15)23-9-5-8-2 0-6-3-2-4-7-20/h10-12H,2- 9H2,1H3,(H,18,19,21); DMNQXENATQIQBJ-UHFFFAOYSA-N |
Oc1ncnc2cc(OCCCN3CCCCC3)c(OC)cc21; COc1c c2c(O)ncnc2cc1OCCCN3CCCCC3; COc1cc2c(cc1 OCCCN3CCCCC3)ncnc2O |
6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol |
| 441 |  QB3 ZINC000095830035 |
2 | C16 H21 N3 O3 | InChI=1S/C16H21N3O3/c1-19 -5-3-11(4-6-19)9-22-15-8- 13-12(7-14(15)21-2)16(20) 18-10-17-13/h7-8,10-11H,3 -6,9H2,1-2H3,(H,17,18,20); JXVISOHOJNTGTD-UHFFFAOYSA-N |
CN1CCC(CC1)COc2cc3c(cc2OC)c(ncn3)O; COc1 cc2c(O)ncnc2cc1OCC3CCN(C)CC3; CN1CCC(COc 2cc3ncnc(O)c3cc2OC)CC1 |
6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-ol |
| 442 |  QEU |
2 | C18 H26 N4 O3 | InChI=1S/C18H26N4O3/c1-24 -16-11-14-15(12-17(16)25- 2)19-13-20-18(14)22-8-6-2 1(7-9-22)5-3-4-10-23/h11- 13,23H,3-10H2,1-2H3; AUJDIJFFUZNFMZ-UHFFFAOYSA-N |
COc1cc2c(cc1OC)ncnc2N1CCN(CCCCO)CC1; COc 1cc2c(cc1OC)ncnc2N3CCN(CC3)CCCCO; COc1cc 2ncnc(N3CCN(CCCCO)CC3)c2cc1OC |
4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]butan-1-ol |
| 443 |  QIJ |
4 | C7 H7 N5 O2 | InChI=1S/C7H7N5O2/c1-12-3 (13)2-9-4-5(8)10-7(14)11- 6(4)12/h2H,1H3,(H3,8,10,1 1,14); IIYMXMJOUCDTSZ-UHFFFAOYSA-N |
CN1C(=O)C=NC2=C1NC(=O)N=C2N; O=C1NC2=C(N =CC(=O)N2C)C(N)=N1 |
4-amino-8-methylpteridine-2,7(1H,8H)-dione |
| 444 |  QSA |
3 | C21 H20 N3 O S | InChI=1S/C21H19N3OS/c1-22 -20(25)14-24-18-9-5-6-10- 19(18)26-21(24)13-15-11-1 2-23(2)17-8-4-3-7-16(15)1 7/h3-13H,14H2,1-2H3/p+1; TZTFXKRTFIOKBN-UHFFFAOYSA-O |
CNC(=O)C[n+]1c2ccccc2sc1C=C3C=CN(c4c3ccc c4)C; CNC(=O)C[n+]1c2ccccc2sc1/C=C/3\C=C N(c4c3cccc4)C; CNC(=O)C[n+]1c(sc2ccccc12 )C=C3C=CN(C)c4ccccc34; CNC(=O)C[n+]1c(sc 2ccccc12)\C=C3/C=CN(C)c4ccccc34; C\1=CN( C)c4ccccc4C/1=C\c2[n+](CC(NC)=O)c3c(s2)c ccc3 |
~{N}-methyl-2-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-yl]ethanamide |
| 445 |  QSV |
2 | C20 H24 N8 S | InChI=1S/C20H24N8S/c1-11( 25-27-19(21)23-3)13-5-7-1 7-15(9-13)16-10-14(6-8-18 (16)29-17)12(2)26-28-20(2 2)24-4/h5-10H,1-4H3,(H3,2 1,23,27)(H3,22,24,28)/b25 -11+,26-12+; XCSSSGMWRCNFBK-KOZSXFMUSA-N |
CNC(=N)N\N=C(/C)c1ccc2sc3ccc(cc3c2c1)\C( C)=N\NC(=N)NC; CC(=NNC(=N)NC)c1ccc2c(c1) c3cc(ccc3s2)C(=NNC(=N)NC)C; CNC(=N)NN=C( C)c1ccc2sc3ccc(cc3c2c1)C(C)=NNC(=N)NC; N (/NC(\NC)=N)=C(/C)c1ccc3c(c1)c2cc(ccc2s3 )\C(=N\N/C(NC)=N)C; [H]/N=C(\N/N=C(/c1cc 2c3c(sc2cc1)ccc(c3)/C(=N/N/C(=N/[H])/NC) /C)\C)/NC |
(2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide) |
| 446 |  QSY |
2 | C21 H29 N4 O2 | InChI=1S/C21H28N4O2/c1-24 (15-7-4-3-5-8-15)11-6-12- 25-14-22-19-17-13-16(27-2 )9-10-18(17)23-20(19)21(2 5)26/h9-10,13-15,23H,3-8, 11-12H2,1-2H3/p+1; ZZYFLPWOLNEUGF-UHFFFAOYSA-O |
c4(ccc3nc1c(N=CN(C1=O)CCC[NH+](C2CCCCC2) C)c3c4)OC; C[NH+](CCCN1C=Nc2c3cc(ccc3[nH ]c2C1=O)OC)C4CCCCC4; COc1ccc2[nH]c3C(=O) N(CCC[NH+](C)C4CCCCC4)C=Nc3c2c1 |
N-[3-(8-methoxy-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-3-yl)propyl]-N-methylcyclohexanaminium |
| 447 |  QTZ |
1 | C37 H61 N O13 | InChI=1S/C37H61NO13/c1-11 -27-37(43,18-46-36-33(45- 10)32(44-9)29(41)23(6)48- 36)34-26(49-34)14-13-25(3 9)20(3)16-21(4)31(19(2)12 -15-28(40)50-27)51-35-30( 42)24(38(7)8)17-22(5)47-3 5/h12-15,19-24,26-27,29-3 6,41-43H,11,16-18H2,1-10H 3/b14-13+,15-12+/t19-,20+ ,21-,22+,23+,24-,26+,27+, 29+,30+,31+,32+,33+,34-,3 5-,36+,37-/m0/s1; WWIDEZOUVSJVHS-LWQULZAOSA-N |
CC[C@@H]1[C@]([C@@H]2[C@H](O2)/C=C/C(=O) [C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1 )C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C )O)C)C)(CO[C@H]4[C@@H]([C@@H]([C@@H]([C@ H](O4)C)O)OC)OC)O; CC[C@H]1OC(=O)/C=C/[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@H]3O[C@@H]3[C@]1(O)CO[C@@H]4O[C@H](C )[C@@H](O)[C@@H](OC)[C@H]4OC; CCC1C(C2C( O2)C=CC(=O)C(CC(C(C(C=CC(=O)O1)C)OC3C(C( CC(O3)C)N(C)C)O)C)C)(COC4C(C(C(C(O4)C)O) OC)OC)O; CC[CH]1OC(=O)C=C[CH](C)[CH](O[C H]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[C H](C)C(=O)C=C[CH]3O[CH]3[C]1(O)CO[CH]4O[ CH](C)[CH](O)[CH](OC)[CH]4OC |
mycinamicin II; (1~{S},2~{S},3~{R},6~{E},8~{S},9~{S},10~{S},12~{R},14~{E},16~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-8,10,12-trimethyl-2-oxidanyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione |
| 448 |  QU2 |
1 | C37 H61 N O12 | InChI=1S/C37H61NO12/c1-11 -27-24(18-45-37-35(44-10) 34(43-9)30(41)23(6)47-37) 33-28(49-33)14-13-26(39)2 0(3)16-21(4)32(19(2)12-15 -29(40)48-27)50-36-31(42) 25(38(7)8)17-22(5)46-36/h 12-15,19-25,27-28,30-37,4 1-42H,11,16-18H2,1-10H3/b 14-13+,15-12+/t19-,20+,21 -,22+,23+,24+,25-,27+,28+ ,30+,31+,32+,33+,34+,35+, 36-,37+/m0/s1; QABCJBNUVVMWAL-QBPANRIESA-N |
CCC1C(C2C(O2)C=CC(=O)C(CC(C(C(C=CC(=O)O1 )C)OC3C(C(CC(O3)C)N(C)C)O)C)C)COC4C(C(C( C(O4)C)O)OC)OC; CC[C@@H]1[C@H]([C@@H]2[C @H](O2)/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([ C@H](/C=C/C(=O)O1)C)O[C@H]3[C@@H]([C@H]( C[C@H](O3)C)N(C)C)O)C)C)CO[C@H]4[C@@H]([ C@@H]([C@@H]([C@H](O4)C)O)OC)OC; CC[C@H] 1OC(=O)/C=C/[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@H]3O[C@@H]3[C@@H]1CO[C @@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4O C; CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[C H](C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C (=O)C=C[CH]3O[CH]3[CH]1CO[CH]4O[CH](C)[C H](O)[CH](OC)[CH]4OC |
mycinamicin I; (1~{R},2~{R},3~{R},6~{E},8~{S},9~{S},10~{S},12~{R},14~{E},16~{R})-2-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-8,10,12-trimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione |
| 449 |  QW4 |
3 | C21 H19 N2 O S | InChI=1S/C21H19N2OS/c1-15 (24)14-23-19-9-5-6-10-20( 19)25-21(23)13-16-11-12-2 2(2)18-8-4-3-7-17(16)18/h 3-13H,14H2,1-2H3/q+1; MNJLWFGXGDINRC-UHFFFAOYSA-N |
CC(=O)C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cccc 4)C; CC(=O)C[n+]1c2ccccc2sc1/C=C/3\C=CN( c4c3cccc4)C; CN1C=CC(=Cc2sc3ccccc3[n+]2C C(C)=O)c4ccccc14; C=3N(C)c4ccccc4\C(=C\c 1[n+](CC(C)=O)c2c(s1)cccc2)C=3; CN1C=C\C (=C/c2sc3ccccc3[n+]2CC(C)=O)c4ccccc14 |
2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium |
| 450 |  R14 ZINC000098209341 |
1 | C43 H47 N11 O2 | InChI=1S/C43H47N11O2/c1-5 -51(6-2)21-19-42(55)44-34 -13-9-11-30(24-34)40-28-5 3(49-47-40)36-17-15-32-23 -33-16-18-37(27-39(33)46- 38(32)26-36)54-29-41(48-5 0-54)31-12-10-14-35(25-31 )45-43(56)20-22-52(7-3)8- 4/h9-18,23-29H,5-8,19-22H 2,1-4H3,(H,44,55)(H,45,56 ); HZKPUBMHIBOFRM-UHFFFAOYSA-N |
O=C(Nc1cccc(c1)c2nnn(c2)c7cc6nc3c(ccc(c3 )n4nnc(c4)c5cccc(NC(=O)CCN(CC)CC)c5)cc6c c7)CCN(CC)CC; CCN(CC)CCC(=O)Nc1cccc(c1)c 2cn(nn2)c3ccc4cc5ccc(cc5nc4c3)n6cc(nn6)c 7cccc(c7)NC(=O)CCN(CC)CC; CCN(CC)CCC(=O) Nc1cccc(c1)c2cn(nn2)c3ccc4cc5ccc(cc5nc4c 3)n6cc(nn6)c7cccc(NC(=O)CCN(CC)CC)c7 |
N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide]; triazole-acridine conjugate |
| 451 |  RAP CHEMBL413 DB00877 ZINC000169289388 |
1 | C51 H79 N O13 | InChI=1S/C51H79NO13/c1-30 -16-12-11-13-17-31(2)42(6 1-8)28-38-21-19-36(7)51(6 0,65-38)48(57)49(58)52-23 -15-14-18-39(52)50(59)64- 43(33(4)26-37-20-22-40(53 )44(27-37)62-9)29-41(54)3 2(3)25-35(6)46(56)47(63-1 0)45(55)34(5)24-30/h11-13 ,16-17,25,30,32-34,36-40, 42-44,46-47,53,56,60H,14- 15,18-24,26-29H2,1-10H3/b 13-11+,16-12+,31-17+,35-2 5+/t30-,32-,33-,34-,36-,3 7+,38+,39+,40-,42+,43+,44 -,46-,47+,51-/m1/s1; QFJCIRLUMZQUOT-HPLJOQBZSA-N |
C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C\C=C\[C@H ](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H]( C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O )[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@ @H](C4)OC)O)C)/C)O)OC)C)C)C)OC; CO[CH]1C [CH](CC[CH]1O)C[CH](C)[CH]2CC(=O)[CH](C) C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C )C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)( O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC; O=C2 C(C)CC(C=CC=CC=C(C)C(OC)CC4OC(O)(C(=O)C( =O)N3C(C(=O)OC(C(C)CC1CCC(O)C(OC)C1)CC(= O)C(C=C(C)C(O)C2OC)C)CCCC3)C(CC4)C)C; CC 1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C( =O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C( C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC; CO [C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H ]2CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H]( OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C) /[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C( =O)C(=O)N4CCCC[C@H]4C(=O)O2)OC |
RAPAMYCIN IMMUNOSUPPRESSANT DRUG |
| 452 |  RB |
12 | Rb | InChI=1S/Rb/q+1; NCCSSGKUIKYAJD-UHFFFAOYSA-N |
[Rb+] | RUBIDIUM ION |
| 453 |  RBF CHEMBL1534 DB00140 ZINC000002036848 |
2 | C17 H20 N4 O6 | InChI=1S/C17H20N4O6/c1-7- 3-9-10(4-8(7)2)21(5-11(23 )14(25)12(24)6-22)15-13(1 8-9)16(26)20-17(27)19-15/ h3-4,11-12,14,22-25H,5-6H 2,1-2H3,(H,20,26,27)/t11- ,12+,14-/m0/s1; AUNGANRZJHBGPY-SCRDCRAPSA-N |
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH]( O)[CH](O)CO)c2cc1C; Cc1cc2c(cc1C)N(C3=NC (=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O; Cc1cc2c (cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@ @H]([C@@H](CO)O)O)O; Cc1cc2N=C3C(=O)NC(= O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc 1C; N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C= 23)CC(O)C(O)C(O)CO |
RIBOFLAVIN; RIBOFLAVINE; VITAMIN B2 |
| 454 |  RCG CHEMBL438139 DB15495 ZINC000005664046 |
1 | C29 H31 N O7 | InChI=1S/C29H31NO7/c1-30( 2)27(32)23-24(17-9-7-6-8- 10-17)29(18-11-13-19(34-3 )14-12-18)28(33,26(23)31) 25-21(36-5)15-20(35-4)16- 22(25)37-29/h6-16,23-24,2 6,31,33H,1-5H3/t23-,24-,2 6-,28+,29+/m1/s1; DAPAQENNNINUPW-IDAMAFBJSA-N |
CN(C)C(=O)C1C(C2(C(C1O)(c3c(cc(cc3OC)OC) O2)O)c4ccc(cc4)OC)c5ccccc5; CN(C)C(=O)[C @@H]1[C@H]([C@]2([C@@]([C@@H]1O)(c3c(cc( cc3OC)OC)O2)O)c4ccc(cc4)OC)c5ccccc5; COc 1ccc(cc1)[C]23Oc4cc(OC)cc(OC)c4[C]2(O)[C H](O)[CH]([CH]3c5ccccc5)C(=O)N(C)C; COc1 ccc(cc1)[C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O) [C@H](O)[C@@H]([C@H]3c5ccccc5)C(=O)N(C)C |
(1R,2R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1,8b-bis(oxidanyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide; Rocaglamide; Rocaglamide A |
| 455 |  RD8 CHEMBL455461 DB12339 ZINC000040379938 |
4 | C22 H23 F N6 O3 | InChI=1S/C22H23FN6O3/c1-1 4(30)25-12-19-13-29(22(31 )32-19)18-6-7-20(21(23)8- 18)16-4-2-15(3-5-16)9-24- 10-17-11-26-28-27-17/h2-8 ,11,19,24H,9-10,12-13H2,1 H3,(H,25,30)(H,26,27,28)/ t19-/m0/s1; BTTNOGHPGJANSW-IBGZPJMESA-N |
CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(c(F)c2)c3c cc(CNCc4c[nH]nn4)cc3; CC(=O)NC[C@H]1CN(C (=O)O1)c2ccc(c(c2)F)c3ccc(cc3)CNCc4c[nH] nn4; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F) c2)c3ccc(CNCc4c[nH]nn4)cc3; CC(=O)NCC1CN (C(=O)O1)c2ccc(c(c2)F)c3ccc(cc3)CNCc4c[n H]nn4; c3(F)c(c1ccc(cc1)CNCc2cnnn2)ccc(c 3)N4CC(OC4=O)CNC(C)=O |
Radezolid; RX-1741 |
| 456 |  RIB CHEMBL606078 ZINC000003860714 |
1 | 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-AIHAYLRMSA-N |
C(C1C(C(C(O1)O)O)O)O; OC[CH]1O[CH](O)[CH ](O)[CH]1O; OC[C@H]1O[C@H](O)[C@H](O)[C@ @H]1O; C([C@@H]1[C@H]([C@H]([C@H](O1)O)O )O)O; OC1C(OC(O)C1O)CO |
alpha-D-ribofuranose; alpha-D-ribose; D-ribose; ribose |
| 457 |  RIO CHEMBL221572 DB03615 ZINC000053255716 |
26 | C17 H34 N4 O10 | InChI=1S/C17H34N4O10/c18- 2-6-10(24)12(26)8(21)16(2 8-6)30-14-5(20)1-4(19)9(2 3)15(14)31-17-13(27)11(25 )7(3-22)29-17/h4-17,22-27 H,1-3,18-21H2/t4-,5+,6-,7 -,8-,9+,10-,11-,12-,13-,1 4-,15-,16-,17+/m1/s1; NSKGQURZWSPSBC-VVPCINPTSA-N |
O(C2C(OC1OC(CN)C(O)C(O)C1N)C(N)CC(N)C2O) C3OC(C(O)C3O)CO; C1C(C(C(C(C1N)OC2C(C(C( C(O2)CN)O)O)N)OC3C(C(C(O3)CO)O)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](O3)CO)O)O)O)N ; NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH] (O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH]3O)[CH ](N)[CH](O)[CH]1O; 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]3O)[C@H](N)[C @@H](O)[C@@H]1O |
RIBOSTAMYCIN; 5-AMINO-2-AMINOMETHYL-6-[4,6-DIAMINO-2-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-3-HYDROXY-CYCLOHEXYLOXY ]-TETRAHYDRO-PYRAN-3,4-DIOL; (1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-(beta-D-ribofuranosyloxy)cyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside |
| 458 |  ROS CHEMBL1235717 ZINC000008577555 |
1 | C23 H23 N2 O | InChI=1S/C23H23N2O/c1-24( 2)17-10-12-19-21(14-17)26 -22-15-18(25(3)4)11-13-20 (22)23(19)16-8-6-5-7-9-16 /h5-15H,1-4H3/q+1; NGSXFKKYKWBNPO-UHFFFAOYSA-N |
O2c1cc(ccc1C(=C3C2=CC(=[N+](/C)C)\C=C3)c 4ccccc4)N(C)C; CN(C)c1ccc2c(c1)OC3=CC(=[ N+](C)C)C=CC3=C2c4ccccc4; CN(C)c1ccc2c(O C3=CC(C=CC3=C2c4ccccc4)=[N+](C)C)c1 |
N,N'-TETRAMETHYL-ROSAMINE; (6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-AMMONIUM |
| 459 |  ROX CHEMBL1214185 ZINC000096006016 |
1 | C41 H76 N2 O15 | InChI=1S/C41H76N2O15/c1-1 5-29-41(10,49)34(45)24(4) 31(42-53-21-52-17-16-50-1 3)22(2)19-39(8,48)36(58-3 8-32(44)28(43(11)12)18-23 (3)54-38)25(5)33(26(6)37( 47)56-29)57-30-20-40(9,51 -14)35(46)27(7)55-30/h22- 30,32-36,38,44-46,48-49H, 15-21H2,1-14H3/b42-31+/t2 2-,23-,24+,25+,26-,27+,28 +,29-,30+,32-,33+,34-,35+ ,36-,38+,39-,40-,41-/m1/s 1; RXZBMPWDPOLZGW-XMRMVWPWSA-N |
CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(O C)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[C H](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C )C(=NOCOCCOC)[CH](C)[CH](O)[C]1(C)O; CCC 1C(C(C(C(=NOCOCCOC)C(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)O)(C)O; CC[C@@H]1[C@@ ]([C@@H]([C@H](/C(=N/OCOCCOC)/[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)O)(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)C(=N\OCOCCOC)/[C@H](C)[C@@H](O)[C@]1(C )O; O=C3OC(CC)C(O)(C)C(O)C(\C(=N\OCOCCOC )C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C( OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C |
ROXITHROMYCIN |
| 460 |  RPO ZINC000098209374 |
1 | C30 H51 N5 O14 | InChI=1S/C30H51N5O14/c31- 7-14-20(39)21(40)17(34)28 (44-14)48-26-16(9-37)46-3 0(23(26)42)49-27-19(38)12 (32)6-13(33)24(27)47-29-1 8(35)22(41)25(15(8-36)45- 29)43-10-11-4-2-1-3-5-11/ h1-5,12-30,36-42H,6-10,31 -35H2/t12-,13+,14+,15-,16 -,17-,18-,19+,20-,21-,22- ,23-,24-,25-,26-,27-,28-, 29-,30+/m1/s1; DRHDMQJFWDZMND-JCNXQQRHSA-N |
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H ](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](OCc5ccccc5)[C@ H](O)[C@H]4N)[C@@H]2O)[C@H](N)[C@@H](O)[ C@@H]1O; NC[CH]1O[CH](O[CH]2[CH](CO)O[CH ](O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH] 4O[CH](CO)[CH](OCc5ccccc5)[CH](O)[CH]4N) [CH]2O)[CH](N)[CH](O)[CH]1O; O(C3C(OC2OC (CO)C(OCc1ccccc1)C(O)C2N)C(N)CC(N)C3O)C5 OC(C(OC4OC(CN)C(O)C(O)C4N)C5O)CO; c1ccc( cc1)COC2C(OC(C(C2O)N)OC3C(CC(C(C3OC4C(C( C(O4)CO)OC5C(C(C(C(O5)CN)O)O)N)O)O)N)N)C O; c1ccc(cc1)CO[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 |
(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-4-O-benzyl-2-deoxy-alpha-D-glucopyranoside |
| 461 |  RS3 ZINC000035653106 |
2 | C18 H23 N5 O6 | InChI=1S/C18H23N5O6/c1-8- 4-9-11(5-10(8)22(2)3)23(6 -12(25)15(27)13(26)7-24)1 6-14(19-9)17(28)21-18(29) 20-16/h4-5,12-13,15,24-27 H,6-7H2,1-3H3,(H,21,28,29 )/t12-,13+,15-/m0/s1; IGQLDUYTWDABFK-GUTXKFCHSA-N |
O=C2N=C1N(c3cc(N(C)C)c(cc3N=C1C(=O)N2)C) CC(O)C(O)C(O)CO; CN(C)c1cc2N(C[CH](O)[CH ](O)[CH](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C; Cc1cc2c(cc1N(C)C)N(C3=NC(=O)NC(=O)C3=N2 )CC(C(C(CO)O)O)O; CN(C)c1cc2N(C[C@H](O)[ C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=Nc2c c1C; Cc1cc2c(cc1N(C)C)N(C3=NC(=O)NC(=O)C 3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O |
1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol; Roseoflavin |
| 462 |  RU6 ZINC000263620720 |
1 | C51 H81 N5 O13 | InChI=1S/C51H81N5O13/c1-1 5-38-51(10)43(56(48(61)69 -51)22-17-16-21-55-27-36( 53-28-55)35-19-18-20-52-2 6-35)31(4)40(57)29(2)24-5 0(9,63-14)45(68-47-41(58) 37(54(11)12)23-30(3)64-47 )32(5)42(33(6)46(60)66-38 )67-39-25-49(8,62-13)44(5 9)34(7)65-39/h18-20,26-34 ,37-39,41-45,47,58-59H,15 -17,21-25H2,1-14H3/t29-,3 0-,31+,32+,33-,34+,37+,38 -,39+,41-,42+,43-,44+,45- ,47+,49-,50-,51-/m1/s1; LSUFMKOMGWIEMZ-IBNZHXLDSA-N |
O=C6OC(CC)C3(OC(=O)N(CCCCn1cc(nc1)c2cccn c2)C3C(C(=O)C(C)CC(OC)(C)C(OC4OC(C)CC(N( C)C)C4O)C(C(OC5OC(C(O)C(OC)(C5)C)C)C6C)C )C)C; 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)O[C@H]3C[C@@]([C@H]([C@@H](O3) C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O 4)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCn5cc (nc5)c6cccnc6)C; 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)(C[C@@H](C)C (=O)[C@H](C)[C@H]4N(CCCCn5cnc(c5)c6cccnc 6)C(=O)O[C@]14C)OC; 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)(C[CH](C)C(=O)[CH](C)[CH]4N(CC CCn5cnc(c5)c6cccnc6)C(=O)O[C]14C)OC; CCC 1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3C C(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C) C)O)(C)OC)C)C)N(C(=O)O2)CCCCn5cc(nc5)c6c ccnc6)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-1-[4-(4-PYRIDIN-3-YL-1H-IMIDAZOL-1-YL)BUTYL]-10-{[3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}TETRADECAHYDRO-2H-OXACYCLOTETRADECINO[4,3-D][1,3]OXAZOL-8-YL 2,6-DIDEOXY-3-C-METHYL-3-O-METHYL-ALPHA-L-RIBO-HEXOPYRANOSIDE; (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-DIMETHYLAMINO-3-HYDROXY-6-METHYL-OXAN-2-YL]OXY-13-ETHYL-9-[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYL-OXAN-2-YL]OXY-6-METHOXY-2,4,6,8,10,14-HEXAMETHYL-17-[4-(4-PYRIDIN-3-YLIMIDAZOL-1-YL)BUTYL]-12,15-DIOXA-17-AZABICYCLO[12.3.0]HEPTADECANE-3,11,16-TRIONE |
| 463 |  S81 ZINC000584905668 |
2 | C12 H25 F N4 O5 | InChI=1S/C12H25FN4O5/c13- 6-5(2-14)21-12(7(17)9(6)1 9)22-11-4(16)1-3(15)8(18) 10(11)20/h3-12,18-20H,1-2 ,14-17H2/t3-,4+,5-,6-,7-, 8+,9+,10-,11-,12-/m1/s1; CRXNRBKQEXVRGM-ITWNYXCASA-N |
NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O )[CH]2O)[CH](N)[CH](O)[CH]1F; C1C(C(C(C( C1N)OC2C(C(C(C(O2)CN)F)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)F)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](N)[C@@H](O)[C @@H]1F; C1(C(C(O)C(F)C(CN)O1)N)OC2C(C(O) C(N)CC2N)O |
(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-glucopyranoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-glucoside |
| 464 |  SAH CHEMBL418052 DB01752 ZINC000004228232 |
25 | C14 H20 N6 O5 S | InChI=1S/C14H20N6O5S/c15- 6(14(23)24)1-2-26-3-7-9(2 1)10(22)13(25-7)20-5-19-8 -11(16)17-4-18-12(8)20/h4 -7,9-10,13,21-22H,1-3,15H 2,(H,23,24)(H2,16,17,18)/ t6-,7+,9+,10+,13+/m0/s1; ZJUKTBDSGOFHSH-WFMPWKQPSA-N |
N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc 3c(N)ncnc23)C(O)=O; c1nc(c2c(n1)n(cn2)C3 C(C(C(O3)CSCCC(C(=O)O)N)O)O)N; N[C@@H](C CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c (N)ncnc23)C(O)=O; O=C(O)C(N)CCSCC3OC(n2c nc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2 )[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H] (C(=O)O)N)O)O)N |
S-ADENOSYL-L-HOMOCYSTEINE |
| 465 |  SAM CHEMBL1235831 |
56 | C15 H22 N6 O5 S | InChI=1S/C15H22N6O5S/c1-2 7(3-2-7(16)15(24)25)4-8-1 0(22)11(23)14(26-8)21-6-2 0-9-12(17)18-5-19-13(9)21 /h5-8,10-11,14,22-23H,2-4 ,16H2,1H3,(H2-,17,18,19,2 4,25)/t7-,8+,10+,11+,14+, 27-/m0/s1; MEFKEPWMEQBLKI-FCKMPRQPSA-N |
C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H ]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; C[S +](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2n cnc3N)O)O; C[S+](CC[CH](N)C([O-])=O)C[CH ]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@ H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; [ O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc1 2)N)C(O)C3O |
S-ADENOSYLMETHIONINE |
| 466 |  SCM CHEMBL1167 DB00919 ZINC000053006806 |
18 | C14 H24 N2 O7 | InChI=1S/C14H24N2O7/c1-5- 4-6(17)14(20)13(21-5)22-1 2-10(19)7(15-2)9(18)8(16- 3)11(12)23-14/h5,7-13,15- 16,18-20H,4H2,1-3H3/t5-,7 -,8+,9+,10+,11-,12-,13+,1 4+/m1/s1; UNFWWIHTNXNPBV-WXKVUWSESA-N |
CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O )[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O; CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC )O)O; C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@ @H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2) NC)O)NC)O)O; CN[CH]1[CH](O)[CH](NC)[CH]2 O[C]3(O)[CH](O[CH](C)CC3=O)O[CH]2[CH]1O; O=C1C2(OC3C(NC)C(O)C(NC)C(O)C3OC2OC(C1) C)O |
SPECTINOMYCIN; ACTINOSPECTACIN; ESPECTINOMICINA; CHX-3101 |
| 467 |  SE4 |
5 | O4 Se | InChI=1S/H2O4Se/c1-5(2,3) 4/h(H2,1,2,3,4)/p-2; QYHFIVBSNOWOCQ-UHFFFAOYSA-L |
[O-][Se]([O-])(=O)=O; [O-][Se](=O)(=O)[O -] |
SELENATE ION |
| 468 |  SFG CHEMBL1214186 DB01910 ZINC000004217451 |
1 | C15 H23 N7 O5 | InChI=1S/C15H23N7O5/c16-6 (1-2-7(17)15(25)26)3-8-10 (23)11(24)14(27-8)22-5-21 -9-12(18)19-4-20-13(9)22/ h4-8,10-11,14,23-24H,1-3, 16-17H2,(H,25,26)(H2,18,1 9,20)/t6-,7-,8+,10+,11+,1 4+/m0/s1; LMXOHSDXUQEUSF-YECHIGJVSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(= O)O)N)N)O)O)N; N[CH](CC[CH](N)C(O)=O)C[C H]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]( [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=C(O )C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3 O |
SINEFUNGIN; ADENOSYL-ORNITHINE |
| 469 |  SIN CHEMBL576 DB00139 ZINC000000895030 |
2 | C4 H6 O4 | InChI=1S/C4H6O4/c5-3(6)1- 2-4(7)8/h1-2H2,(H,5,6)(H, 7,8); KDYFGRWQOYBRFD-UHFFFAOYSA-N |
OC(=O)CCC(O)=O; C(CC(=O)O)C(=O)O; O=C(O) CCC(=O)O |
SUCCINIC ACID |
| 470 |  SIS CHEMBL221886 DB12604 ZINC000056870809 |
13 | C19 H37 N5 O7 | InChI=1S/C19H37N5O7/c1-19 (27)7-28-18(13(26)16(19)2 4-2)31-15-11(23)5-10(22)1 4(12(15)25)30-17-9(21)4-3 -8(6-20)29-17/h3,9-18,24- 27H,4-7,20-23H2,1-2H3/t9- ,10+,11-,12+,13-,14-,15+, 16-,17-,18-,19+/m1/s1; URWAJWIAIPFPJE-YFMIWBNJSA-N |
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)CN)N)N)N)O; CC1(COC(C(C1N C)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN)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)CN)[C@@H]2O; O(C2C(O)C(OC1OC( =CCC1N)CN)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)CN)[C H]2O |
(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside; Sisomicin |
| 471 |  SJE |
2 | C58 H96 N4 O24 S | InChI=1S/C58H96N4O24S/c1- 28(2)23-41(63)82-47-33(7) 46(30(4)27-78-55-50(76-15 )49(75-14)43(64)36(10)81- 55)84-53(68)35(9)48(83-42 -26-57(12,70)52(67)37(11) 80-42)32(6)45(85-54-44(65 )38(61-77-16)24-31(5)79-5 4)29(3)25-58(13,51(66)34( 47)8)86-56(69)59-21-22-60 -87(73,74)40-20-18-17-19- 39(40)62(71)72/h17-20,28- 38,42-50,52,54-55,60-61,6 4-65,67,70H,21-27H2,1-16H 3,(H,59,69)/t29-,30-,31+, 32+,33-,34+,35+,36+,37-,3 8+,42-,43+,44+,45-,46+,47 +,48-,49+,50+,52-,54-,55+ ,57+,58-/m0/s1; CJEOVNNONSMRPA-HVUKKSFYSA-N |
CON[C@@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H ](C)C[C@](C)(OC(=O)NCCN[S](=O)(=O)c3cccc c3[N](=O)=O)C(=O)[C@H](C)[C@H](OC(=O)CC( C)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H]( O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[ C@@H]2C)[C@@H](C)CO[C@@H]5O[C@H](C)[C@@H ](O)[C@@H](OC)[C@H]5OC)[C@@H]1O; CC1CC(C (C(O1)OC2C(CC(C(=O)C(C(C(C(OC(=O)C(C(C2C )OC3CC(C(C(O3)C)O)(C)O)C)C(C)COC4C(C(C(C (O4)C)O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O) NCCNS(=O)(=O)c5ccccc5N(=O)=O)C)O)NOC; C[ C@@H]1C[C@H]([C@H]([C@@H](O1)O[C@H]2[C@H ](C[C@](C(=O)[C@@H]([C@@H]([C@H]([C@H](O C(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]3C[C@@] ([C@H]([C@@H](O3)C)O)(C)O)C)[C@@H](C)CO[ C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O C)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)NCCNS(=O) (=O)c5ccccc5N(=O)=O)C)O)NOC; CON[CH]1C[C H](C)O[CH](O[CH]2[CH](C)C[C](C)(OC(=O)NC CN[S](=O)(=O)c3ccccc3[N](=O)=O)C(=O)[CH] (C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O)[ CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH](C )O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](O) [CH](OC)[CH]5OC)[CH]1O |
(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,4R,6R)-3-hydroxy-4-(methoxyamino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-((2-nitrophenyl)sulfonamido)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate; [(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{R},6~{R})-4-(methoxyamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-[(2-nitrophenyl)sulfonylamino]ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate |
| 472 |  SJH |
2 | C56 H93 N5 O22 | InChI=1S/C56H93N5O22/c1-2 6(2)20-39(62)79-45-31(7)4 4(28(4)25-75-53-48(73-16) 47(72-15)41(63)34(10)78-5 3)81-51(67)33(9)46(80-40- 23-55(13,69)50(66)35(11)7 7-40)30(6)43(82-52-42(64) 37(59-74-17)21-29(5)76-52 )27(3)22-56(14,49(65)32(4 5)8)83-54(68)57-18-19-60- 36(12)58-24-38(60)61(70)7 1/h24,26-35,40-48,50,52-5 3,63-64,66,69H,18-23,25H2 ,1-17H3,(H,57,68)/b59-37+ /t27-,28-,29+,30+,31-,32+ ,33+,34+,35-,40-,41+,42+, 43-,44+,45+,46-,47+,48+,5 0-,52-,53+,55+,56-/m0/s1; WIXZUCMALGKNIO-BQELURNMSA-N |
CON=C1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C) (OC(=O)NCCn3c(C)ncc3[N+]([O-])=O)C(=O)[C H](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O )[CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH] (C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH]( O)[CH](OC)[CH]5OC)[CH]1O; Cc1ncc(n1CCNC( =O)O[C@]2(C[C@@H]([C@@H]([C@H]([C@@H]([C @H](C(=O)O[C@@H]([C@@H]([C@H]([C@H](C2=O )C)OC(=O)CC(C)C)C)[C@@H](C)CO[C@H]3[C@@H ]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC)C)O[C @H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)C)O[ C@H]5[C@@H](/C(=N/OC)/C[C@H](O5)C)O)C)C) [N+](=O)[O-]; CO\N=C1/C[C@@H](C)O[C@@H]( O[C@H]2[C@@H](C)C[C@](C)(OC(=O)NCCn3c(C) ncc3[N+]([O-])=O)C(=O)[C@H](C)[C@H](OC(= O)CC(C)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C @@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C )O4)[C@@H]2C)[C@@H](C)CO[C@@H]5O[C@H](C) [C@@H](O)[C@@H](OC)[C@H]5OC)[C@@H]1O; Cc 1ncc(n1CCNC(=O)OC2(CC(C(C(C(C(C(=O)OC(C( C(C(C2=O)C)OC(=O)CC(C)C)C)C(C)COC3C(C(C( C(O3)C)O)OC)OC)C)OC4CC(C(C(O4)C)O)(C)O)C )OC5C(C(=NOC)CC(O5)C)O)C)C)[N+](=O)[O-] |
(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,6R,E)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate; [(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{E},6~{R})-4-methoxyimino-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate |
| 473 |  SJP ZINC000263621241 |
4 | C27 H52 F N7 O11 | InChI=1S/C27H52FN7O11/c28 -12(8-31)18(37)24(40)35-1 6-5-15(34)21(44-25-13(32) 3-1-10(6-29)41-25)23(19(1 6)38)46-27-20(39)22(17(9- 36)43-27)45-26-14(33)4-2- 11(7-30)42-26/h10-23,25-2 7,36-39H,1-9,29-34H2,(H,3 5,40)/t10-,11+,12+,13+,14 +,15-,16+,17+,18-,19-,20+ ,21+,22+,23+,25+,26+,27-/ m0/s1; XWTWBGQMVSXRIE-ZLDKHCKJSA-N |
NC[CH](F)[CH](O)C(=O)N[CH]1C[CH](N)[CH]( O[CH]2O[CH](CN)CC[CH]2N)[CH](O[CH]3O[CH] (CO)[CH](O[CH]4O[CH](CN)CC[CH]4N)[CH]3O) [CH]1O; FC(CN)C(O)C(=O)NC4C(O)C(OC2OC(C( OC1OC(CN)CCC1N)C2O)CO)C(OC3OC(CN)CCC3N)C (N)C4; C1CC(C(OC1CN)OC2C(CC(C(C2OC3C(C(C (O3)CO)OC4C(CCC(O4)CN)N)O)O)NC(=O)C(C(CN )F)O)N)N; NC[C@@H](F)[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]3O[C@H](CO)[C@@H](O[C@ H]4O[C@@H](CN)CC[C@H]4N)[C@H]3O)[C@H]1O; C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H] (C[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@@H ]([C@H](O3)CO)O[C@@H]4[C@@H](CC[C@@H](O4 )CN)N)O)O)NC(=O)[C@H]([C@@H](CN)F)O)N)N |
(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide |
| 474 |  SLD ZINC000058661166 |
1 | C25 H28 F N5 O6 | InChI=1S/C25H28FN5O6/c1-1 5-20(23(34)30-24(35)29-15 )9-10-22(33)27-11-5-3-4-6 -17-7-8-18(12-21(17)26)31 -14-19(37-25(31)36)13-28- 16(2)32/h4,6-9,12,19H,3,5 ,10-11,13-14H2,1-2H3,(H,2 7,33)(H,28,32)(H,30,34,35 )/b6-4+,20-9-/t19-/m0/s1; UDBPSKMSYCUBIU-MTQXBESRSA-N |
O=C(NCC3OC(=O)N(c2ccc(/C=C/CCCNC(=O)C/C= C1/C(=NC(=O)NC1=O)C)c(F)c2)C3)C; CC1=NC( =O)NC(=O)C1=CCC(=O)NCCCC=Cc2ccc(cc2F)N3C C(OC3=O)CNC(=O)C; CC(=O)NC[CH]1CN(C(=O)O 1)c2ccc(C=CCCCNC(=O)CC=C3C(=NC(=O)NC3=O) C)c(F)c2; CC\1=NC(=O)NC(=O)/C1=C\CC(=O)N CCC\C=C\c2ccc(cc2F)N3C[C@@H](OC3=O)CNC(= O)C; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(\C=C \CCCNC(=O)C\C=C/3C(=NC(=O)NC/3=O)C)c(F)c 2 |
(3Z)-N-[(4E)-5-(4-{(5S)-5-[(acetylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl}-2-fluorophenyl)pent-4-en-1-yl]-3-(4-methyl-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene)propanamide |
| 475 |  SLZ CHEMBL397565 ZINC000005828978 |
1 | C5 H12 N2 O2 S | InChI=1S/C5H12N2O2S/c6-1- 2-10-3-4(7)5(8)9/h4H,1-3, 6-7H2,(H,8,9)/t4-/m0/s1; GHSJKUNUIHUPDF-BYPYZUCNSA-N |
O=C(O)C(N)CSCCN; C(CSCC(C(=O)O)N)N; C(CS C[C@@H](C(=O)O)N)N; NCCSC[C@H](N)C(O)=O; NCCSC[CH](N)C(O)=O |
L-THIALYSINE |
| 476 |  SM |
3 | Sm | InChI=1S/Sm/q+3; DOSGOCSVHPUUIA-UHFFFAOYSA-N |
[Sm+3] | SAMARIUM (III) ION |
| 477 |  SO4 DB14546 |
78 | O4 S | InChI=1S/H2O4S/c1-5(2,3)4 /h(H2,1,2,3,4)/p-2; QAOWNCQODCNURD-UHFFFAOYSA-L |
[O-]S(=O)(=O)[O-]; [O-][S]([O-])(=O)=O; [O-]S([O-])(=O)=O |
SULFATE ION |
| 478 |  SPD CHEMBL19612 DB03566 ZINC000001532612 |
734 | C7 H19 N3 | InChI=1S/C7H19N3/c8-4-1-2 -6-10-7-3-5-9/h10H,1-9H2; ATHGHQPFGPMSJY-UHFFFAOYSA-N |
C(CCNCCCN)CN; NCCCNCCCCN; NCCCCNCCCN | SPERMIDINE; N-(2-AMINO-PROPYL)-1,4-DIAMINOBUTANE; PA(34) |
| 479 |  SPE CHEMBL91193 ZINC000001656877 |
10 | C9 H24 N4 | InChI=1S/C9H24N4/c10-4-1- 6-12-8-3-9-13-7-2-5-11/h1 2-13H,1-11H2; ZAXCZCOUDLENMH-UHFFFAOYSA-N |
C(CN)CNCCCNCCCN; NCCCNCCCNCCCN | THERMINE |
| 480 |  SPK |
3 | C10 H30 N4 | InChI=1S/C10H26N4/c11-5-3 -9-13-7-1-2-8-14-10-4-6-1 2/h13-14H,1-12H2/p+4; PFNFFQXMRSDOHW-UHFFFAOYSA-R |
C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+]; [N H3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]; C(CCC[ NH2+]CCC[NH3+])[NH2+]CCC[NH3+] |
SPERMINE (FULLY PROTONATED FORM) |
| 481 |  SPM CHEMBL23194 DB00127 ZINC000001532734 |
660 | C10 H26 N4 | InChI=1S/C10H26N4/c11-5-3 -9-13-7-1-2-8-14-10-4-6-1 2/h13-14H,1-12H2; PFNFFQXMRSDOHW-UHFFFAOYSA-N |
NCCCNCCCCNCCCN; C(CCNCCCN)CNCCCN | SPERMINE |
| 482 |  SPR CHEMBL453514 DB06145 ZINC000257373089 |
1 | C43 H74 N2 O14 | InChI=1S/C43H74N2O14/c1-2 4-21-29(19-20-46)39(59-42 -37(49)36(45(9)10)38(27(4 )56-42)58-35-23-43(6,51)4 1(50)28(5)55-35)40(52-11) 31(47)22-33(48)53-25(2)15 -13-12-14-16-32(24)57-34- 18-17-30(44(7)8)26(3)54-3 4/h12-14,16,20,24-32,34-4 2,47,49-51H,15,17-19,21-2 3H2,1-11H3/b13-12+,16-14+ /t24-,25-,26-,27-,28+,29+ ,30+,31-,32+,34+,35+,36-, 37-,38-,39+,40+,41+,42+,4 3-/m1/s1; ACTOXUHEUCPTEW-CEUOBAOPSA-N |
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C /[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C )[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](O) [C@H](C)O4)[C@@H]([C@H]3O)N(C)C; O=CCC4C (OC2OC(C(OC1OC(C)C(O)C(O)(C)C1)C(N(C)C)C 2O)C)C(OC)C(O)CC(=O)OC(C)CC=CC=CC(OC3OC( C)C(N(C)C)CC3)C(C)C4; C[C@@H]1C\C=C\C=C\ [C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H ](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@ H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H] (O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@ @H]([C@H](O4)C)N(C)C; CC1CC=CC=CC(C(CC(C (C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC (C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C (O4)C)N(C)C; CO[CH]1[CH](O)CC(=O)O[CH](C )CC=CC=C[CH](O[CH]2CC[CH]([CH](C)O2)N(C) C)[CH](C)C[CH](CC=O)[CH]1O[CH]3O[CH](C)[ CH](O[CH]4C[C](C)(O)[CH](O)[CH](C)O4)[CH ]([CH]3O)N(C)C |
SPIRAMYCIN I |
| 483 |  SPS CHEMBL105720 DB04222 ZINC000004742520 |
11 | C13 H19 N3 O5 S2 | InChI=1S/C13H19N3O5S2/c1- 8-10(12(19)16-13(20)14-8) 3-4-11(18)15-9(5-17)6-23( 21)7-22-2/h3-4,9,17H,5-7H 2,1-2H3,(H,15,18)(H2,14,1 6,19,20)/b4-3+/t9-,23+/m0 /s1; XKLZIVIOZDNKEQ-CLQLPEFOSA-N |
CSC[S](=O)C[CH](CO)NC(=O)C=CC1=C(C)NC(=O )NC1=O; O=C1NC(=C(\C=C\C(=O)NC(CS(=O)CSC )CO)C(=O)N1)C; CC1=C(C(=O)NC(=O)N1)/C=C/ C(=O)N[C@@H](CO)C[S@@](=O)CSC; CSC[S@](= O)C[C@H](CO)NC(=O)/C=C/C1=C(C)NC(=O)NC1= O; CC1=C(C(=O)NC(=O)N1)C=CC(=O)NC(CO)CS( =O)CSC |
SPARSOMYCIN |
| 484 |  SR |
1263 | Sr | InChI=1S/Sr/q+2; PWYYWQHXAPXYMF-UHFFFAOYSA-N |
[Sr++]; [Sr+2] | STRONTIUM ION |
| 485 |  SRY CHEMBL372795 DB01082 ZINC000008214681 |
23 | C21 H39 N7 O12 | InChI=1S/C21H39N7O12/c1-5 -21(36,4-30)16(40-17-9(26 -2)13(34)10(31)6(3-29)38- 17)18(37-5)39-15-8(28-20( 24)25)11(32)7(27-19(22)23 )12(33)14(15)35/h4-18,26, 29,31-36H,3H2,1-2H3,(H4,2 2,23,27)(H4,24,25,28)/t5- ,6-,7+,8-,9-,10-,11+,12-, 13-,14+,15+,16-,17-,18-,2 1+/m0/s1; UCSJYZPVAKXKNQ-HZYVHMACSA-N |
CN[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH] 2[CH](O[CH](C)[C]2(O)C=O)O[CH]3[CH](O)[C H](O)[CH](NC(N)=N)[CH](O)[CH]3NC(N)=N; [ H]/N=C(/N)\N[C@@H]1[C@H]([C@@H]([C@H]([C @@H]([C@H]1O)O)O[C@H]2[C@@H]([C@]([C@@H] (O2)C)(C=O)O)O[C@H]3[C@H]([C@@H]([C@H]([ C@@H](O3)CO)O)O)NC)N/C(=N\[H])/N)O; CN[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[C@H]3 [C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O) [C@@H]3NC(N)=N; CC1C(C(C(O1)OC2C(C(C(C(C 2O)O)NC(=N)N)O)NC(=N)N)OC3C(C(C(C(O3)CO) O)O)NC)(C=O)O; O=CC3(O)C(OC1OC(C(O)C(O)C 1NC)CO)C(OC2C(NC(=[N@H])N)C(O)C(NC(=[N@H ])N)C(O)C2O)OC3C |
STREPTOMYCIN; STREPTOMYCIN A |
| 486 |  SS0 ZINC000013675187 |
2 | C18 H29 N5 O | InChI=1S/C18H29N5O/c1-21( 2)8-5-9-23-17-14-10-13(11 -22(3)4)12-24-16(14)7-6-1 5(17)20-18(23)19/h6-7,13H ,5,8-12H2,1-4H3,(H2,19,20 )/t13-/m1/s1; HTUXJUVSTFSWOD-CYBMUJFWSA-N |
CN(C)CCCn1c2c(ccc3c2C[C@@H](CO3)CN(C)C)n c1N; CN(C)CCCn1c(N)nc2ccc3OC[CH](CN(C)C) Cc3c12; n3c2ccc1OCC(Cc1c2n(c3N)CCCN(C)C) CN(C)C; CN(C)CCCn1c2c(ccc3c2CC(CO3)CN(C) C)nc1N; CN(C)CCCn1c(N)nc2ccc3OC[C@@H](CN (C)C)Cc3c12 |
(8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine |
| 487 |  SSA CHEMBL1163070 DB03869 ZINC000013542770 |
1 | C13 H19 N7 O8 S | InChI=1S/C13H19N7O8S/c14- 5(1-21)12(24)19-29(25,26) 27-2-6-8(22)9(23)13(28-6) 20-4-18-7-10(15)16-3-17-1 1(7)20/h3-6,8-9,13,21-23H ,1-2,14H2,(H,19,24)(H2,15 ,16,17)/t5-,6+,8+,9+,13+/ m0/s1; HQXFJGONGJPTLZ-YTMOPEAISA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O)N ; N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH] ([CH](O)[CH]1O)n2cnc3c(N)ncnc23; N[C@@H] (CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H ](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=C(NS(=O )(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N )CO; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O )(=O)NC(=O)C(CO)N)O)O)N |
5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE |
| 488 |  SVN ZINC000012370881 |
1 | C6 H5 N3 S | InChI=1S/C6H5N3S/c7-4-3-1 0-6-5(4)8-1-2-9-6/h1-3H,7 H2; ZRVKSPNBHZCQKY-UHFFFAOYSA-N |
Nc1csc2nccnc12; c1cnc2c(n1)c(cs2)N; n1c2 scc(c2ncc1)N |
thieno[2,3-b]pyrazin-7-amine |
| 489 |  SY5 CHEMBL3621799 ZINC000473123282 |
2 | C12 H27 N5 O4 | InChI=1S/C12H27N5O4/c1-17 (8-12(20)21)16-11(19)6-9( 14)5-10(18)7-15-4-2-3-13/ h9-10,15,18H,2-8,13-14H2, 1H3,(H,16,19)(H,20,21)/t9 -,10-/m1/s1; VBFFWDLIKBQABV-NXEZZACHSA-N |
CN(CC(=O)O)NC(=O)CC(CC(CNCCCN)O)N; CN(CC (=O)O)NC(=O)C[C@@H](C[C@H](CNCCCN)O)N; C N(CC(O)=O)NC(=O)C[CH](N)C[CH](O)CNCCCN; CN(CC(O)=O)NC(=O)C[C@H](N)C[C@@H](O)CNCC CN |
2-[[[(3~{R},5~{R})-3-azanyl-6-(3-azanylpropylamino)-5-oxidanyl-hexanoyl]amino]-methyl-amino]ethanoic acid; N6-(3-aminopropyl)-negamycin |
| 490 |  T0A ZINC000017324969 |
2 | C7 H10 N4 O | InChI=1S/C7H10N4O/c8-7-10 -5-4(6(12)11-7)2-1-3-9-5/ h1-3H2,(H4,8,9,10,11,12); PRQFDDYAWVNJMM-UHFFFAOYSA-N |
NC1=NC2=C(CCCN2)C(=O)N1; C1CC2=C(NC1)N=C (NC2=O)N |
5-deazatetrahydropterin |
| 491 |  T1C |
64 | C29 H41 N5 O8 | InChI=1S/C29H39N5O8/c1-28 (2,3)31-11-17(35)32-15-10 -16(33(4)5)13-8-12-9-14-2 1(34(6)7)24(38)20(27(30)4 1)26(40)29(14,42)25(39)18 (12)23(37)19(13)22(15)36/ h10,12,14,21,31,36,38-39, 42H,8-9,11H2,1-7H3,(H2,30 ,41)(H,32,35)/p+2/t12-,14 -,21-,29-/m0/s1; FPZLLRFZJZRHSY-HJYUBDRYSA-P |
CC(C)(C)NCC(=O)Nc1cc(c2c(c1O)C(=O)C3=C([ C@]4([C@@H](C[C@@H]3C2)[C@@H](C(=C(C4=O) C(=O)N)O)[NH+](C)C)O)O)[NH+](C)C; C[NH+] (C)[CH]1[CH]2C[CH]3Cc4c(cc(NC(=O)CNC(C)( C)C)c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O )C(N)=O)[NH+](C)C; CC(C)(C)NCC(=O)Nc1cc( c2c(c1O)C(=O)C3=C(C4(C(CC3C2)C(C(=C(C4=O )C(=O)N)O)[NH+](C)C)O)O)[NH+](C)C; C[NH+ ](C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)C NC(C)(C)C)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O )C(=C1O)C(N)=O)[NH+](C)C; O=C2C1=C(O)C4( O)C(=O)C(=C(O)C(C4CC1Cc3c2c(O)c(NC(=O)CN C(C)(C)C)cc3[NH+](C)C)[NH+](C)C)C(=O)N |
TIGECYCLINE |
| 492 |  T8B CHEMBL2261578 ZINC000100078574 |
12 | C32 H24 O12 | InChI=1S/C32H24O12/c1-41- 29-24(21(35)13-20(34)18-6 -4-5-7-19(18)33)17(12-23( 36)37)10-15-8-14-9-16-11- 22(31(39)43-3)44-32(40)26 (16)28(38)25(14)30(42-2)2 7(15)29/h4-11,13,33-34,38 H,12H2,1-3H3,(H,36,37)/b2 0-13-; GGEDVBUCHDZLTH-MOSHPQCFSA-N |
COc1c2c(cc3c1c(c(c(c3)CC(=O)O)C(=O)/C=C( /c4ccccc4O)\O)OC)cc5c(c2O)C(=O)OC(=C5)C( =O)OC; O=C(OC)C=5OC(=O)c4c(O)c3c(OC)c2c( OC)c(C(=O)\C=C(/O)c1ccccc1O)c(cc2cc3cc4C =5)CC(=O)O; COc1c2c(cc3c1c(c(c(c3)CC(=O) O)C(=O)C=C(c4ccccc4O)O)OC)cc5c(c2O)C(=O) OC(=C5)C(=O)OC; COC(=O)C1=Cc2cc3cc4cc(CC (O)=O)c(C(=O)C=C(O)c5ccccc5O)c(OC)c4c(OC )c3c(O)c2C(=O)O1; COC(=O)C1=Cc2cc3cc4cc( CC(O)=O)c(C(=O)\C=C(/O)c5ccccc5O)c(OC)c4 c(OC)c3c(O)c2C(=O)O1 |
Thermorubin; {12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid |
| 493 |  TAC CHEMBL1440 DB00759 ZINC000084441937 |
22 | C22 H24 N2 O8 | InChI=1S/C22H24N2O8/c1-21 (31)8-5-4-6-11(25)12(8)16 (26)13-9(21)7-10-15(24(2) 3)17(27)14(20(23)30)19(29 )22(10,32)18(13)28/h4-6,9 -10,15,25,27-28,31-32H,7H 2,1-3H3,(H2,23,30)/t9-,10 -,15-,21+,22-/m0/s1; OFVLGDICTFRJMM-WESIUVDSSA-N |
CC1(c2cccc(c2C(=O)C3=C(C4(C(CC31)C(C(=C( C4=O)C(=O)N)O)N(C)C)O)O)O)O; O=C3C2=C(O) C1(O)C(=O)C(=C(O)C(N(C)C)C1CC2C(O)(c4ccc c(O)c34)C)C(=O)N; CN(C)[C@H]1[C@@H]2C[C@ H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)C(= O)c4c(O)cccc4[C@@]3(C)O; C[C@]1(c2cccc(c 2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)C(C(=C (C4=O)C(=O)N)O)N(C)C)O)O)O)O; CN(C)[CH]1 [CH]2C[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(N )=O)C(=O)c4c(O)cccc4[C]3(C)O |
TETRACYCLINE |
| 494 |  TAM DB04237 |
2 | C7 H17 N O3 | InChI=1S/C7H17NO3/c8-7(1- 4-9,2-5-10)3-6-11/h9-11H, 1-6,8H2; GKODZWOPPOTFGA-UHFFFAOYSA-N |
OCCC(N)(CCO)CCO; NC(CCO)(CCO)CCO; C(CO)C (CCO)(CCO)N |
TRIS(HYDROXYETHYL)AMINOMETHANE |
| 495 |  TAO ZINC000263620715 |
2 | C41 H67 N O15 | InChI=1S/C41H67NO15/c1-19 -17-41(18-49-41)38(46)23( 5)34(53-27(9)43)21(3)25(7 )52-39(47)24(6)35(56-32-1 6-31(48-14)36(26(8)51-32) 54-28(10)44)22(4)33(19)57 -40-37(55-29(11)45)30(42( 12)13)15-20(2)50-40/h19-2 6,30-37,40H,15-18H2,1-14H 3/t19-,20-,21+,22-,23-,24 -,25-,26+,30+,31+,32+,33+ ,34-,35+,36+,37-,40+,41-/ m1/s1; LQCLVBQBTUVCEQ-CLPGKMRCSA-N |
CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1OC(C)=O )O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C) C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@H](C)C[C@ @]4(CO4)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H ](C)[C@@H](C)OC(=O)[C@@H]2C; CC1CC(C(C(O 1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2 C)OC4CC(C(C(O4)C)OC(=O)C)OC)C)C)C)OC(=O) C)C)C)OC(=O)C)N(C)C; CO[CH]1C[CH](O[CH]( C)[CH]1OC(C)=O)O[CH]2[CH](C)[CH](O[CH]3O [CH](C)C[CH]([CH]3OC(C)=O)N(C)C)[CH](C)C [C]4(CO4)C(=O)[CH](C)[CH](OC(C)=O)[CH](C )[CH](C)OC(=O)[CH]2C; O=C(OC4C(N(C)C)CC( OC4OC3C(C(OC1OC(C(OC(=O)C)C(OC)C1)C)C(C( =O)OC(C)C(C)C(OC(=O)C)C(C(=O)C2(OC2)CC3C )C)C)C)C)C; C[C@@H]1C[C@@H]([C@H]([C@@H] (O1)O[C@H]2[C@@H](C[C@@]3(CO3)C(=O)[C@@H ]([C@@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]( [C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4) C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N (C)C |
TROLEANDOMYCIN; (3R,5S,6S,7R,8S,11S,12R,13S,14R,15S)-12-[(4-O-ACETYL-2,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSYL)OXY]-14-{[2-O-ACETYL-3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-5,7,8,11,13,15-HEXAMETHYL-4,10-DIOXO-1,9-DIOXASPIRO[2.13]HEXADEC-6-YL ACETATE |
| 496 |  TAR CHEMBL1200861 DB01694 ZINC000000895296 |
1 | C4 H6 O6 | InChI=1S/C4H6O6/c5-1(3(7) 8)2(6)4(9)10/h1-2,5-6H,(H ,7,8)(H,9,10)/t1-,2-/m0/s 1; FEWJPZIEWOKRBE-LWMBPPNESA-N |
O[C@@H]([C@H](O)C(O)=O)C(O)=O; O=C(O)C(O )C(O)C(=O)O; C(C(C(=O)O)O)(C(=O)O)O; O[C H]([CH](O)C(O)=O)C(O)=O; [C@H]([C@@H](C( =O)O)O)(C(=O)O)O |
D(-)-TARTARIC ACID |
| 497 |  TB |
1 | Tb | InChI=1S/Tb/q+3; HKCRVXUAKWXBLE-UHFFFAOYSA-N |
[Tb+3] | TERBIUM(III) ION |
| 498 |  TEL CHEMBL1136 DB00976 ZINC000009574770 |
16 | C43 H65 N5 O10 | InChI=1S/C43H65N5O10/c1-1 2-33-43(8)37(48(41(53)58- 43)19-14-13-18-47-23-31(4 5-24-47)30-16-15-17-44-22 -30)27(4)34(49)25(2)21-42 (7,54-11)38(28(5)35(50)29 (6)39(52)56-33)57-40-36(5 1)32(46(9)10)20-26(3)55-4 0/h15-17,22-29,32-33,36-3 8,40,51H,12-14,18-21H2,1- 11H3/t25-,26-,27+,28+,29- ,32+,33-,36-,37-,38-,40+, 42-,43-/m1/s1; LJVAJPDWBABPEJ-PNUFFHFMSA-N |
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)OC)C)C)N(C (=O)O2)CCCCn4cc(nc4)c5cccnc5)C; CC[C@H]1 OC(=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]3N(CCCCn4c nc(c4)c5cccnc5)C(=O)O[C@]13C)OC; 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)N(C(=O)O2)CCCCn4cc(nc4)c5cccnc5)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]3N(CCCCn4cnc(c4)c 5cccnc5)C(=O)O[C]13C)OC; CC12C(CC)OC(C(C )C(=O)C(C)C(C(CC(C(C(C1N(C(O2)=O)CCCCn3c nc(c3)c4cccnc4)C)=O)C)(OC)C)OC5C(C(N(C)C )CC(O5)C)O)=O |
TELITHROMYCIN; (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside |
| 499 |  TEP CHEMBL190 DB00277 ZINC000018043251 |
4 | C7 H8 N4 O2 | InChI=1S/C7H8N4O2/c1-10-5 -4(8-3-9-5)6(12)11(2)7(10 )13/h3H,1-2H3,(H,8,9); ZFXYFBGIUFBOJW-UHFFFAOYSA-N |
CN1c2c([nH]cn2)C(=O)N(C1=O)C; CN1C(=O)N( C)c2nc[nH]c2C1=O; O=C2N(c1ncnc1C(=O)N2C) C |
THEOPHYLLINE |
| 500 |  TFX CHEMBL57267 ZINC000003861628 |
6 | C17 H19 N2 S | InChI=1S/C17H19N2S/c1-12- 5-10-15-16(11-12)20-17(19 (15)4)13-6-8-14(9-7-13)18 (2)3/h5-11H,1-4H3/q+1; FXEKRIDRIFBJOR-UHFFFAOYSA-N |
CN(C)c1ccc(cc1)c2sc3cc(C)ccc3[n+]2C; Cc1 ccc2c(c1)sc([n+]2C)c3ccc(cc3)N(C)C; s2c1 cc(ccc1[n+](c2c3ccc(N(C)C)cc3)C)C |
2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium; Thioflavin T |
| 501 |  TG |
1 | C9 H11 N5 O7 P | InChI=1S/C9H11N5O7P/c10-9 -12-6-4(7(16)13-9)11-2-14 (6)8-5(15)3(1-20-8)21-22( 17,18)19/h2-3,5,8,15H,1H2 ,(H,17,18,19)(H3,10,12,13 ,16)/t3-,5+,8+/m0/s1; RGZPMPBDCRFFGY-OTEWCHCRSA-N |
c1nc2c(n1C3C(C(CO3)OP(=O)(=O)O)O)N=C(NC2 =O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[C@H ](O[P](O)(=O)=O)[C@H]3O; c1nc2c(n1[C@H]3 [C@@H]([C@H](CO3)OP(=O)(=O)O)O)N=C(NC2=O )N; NC1=Nc2n(cnc2C(=O)N1)[CH]3OC[CH](O[P ](O)(=O)=O)[CH]3O |
2-azanyl-9-[(2~{R},3~{R},4~{S})-3-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-oxolan-2-yl]-1~{H}-purin-6-one |
| 502 |  THF DB02800 ZINC000012502643 |
1 | C20 H23 N7 O7 | InChI=1S/C20H23N7O7/c21-2 0-25-16-15(18(32)26-20)27 (9-28)12(8-23-16)7-22-11- 3-1-10(2-4-11)17(31)24-13 (19(33)34)5-6-14(29)30/h1 -4,8,12-13,22,28H,5-7,9H2 ,(H,24,31)(H,29,30)(H,33, 34)(H3,21,25,26,32)/t12-, 13-/m0/s1; IIEPLRAFVCMHQF-STQMWFEESA-N |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC [C@H]2C=NC3=C([N@@]2CO)C(=O)N=C(N3)N; NC 1=NC(=O)C2=C(N1)N=C[C@H](CNc3ccc(cc3)C(= O)N[C@@H](CCC(O)=O)C(O)=O)N2CO; c1cc(ccc 1C(=O)NC(CCC(=O)O)C(=O)O)NCC2C=NC3=C(N2C O)C(=O)N=C(N3)N; O=C(O)C(NC(=O)c1ccc(cc1 )NCC3C=NC=2NC(=NC(=O)C=2N3CO)N)CCC(=O)O; NC1=NC(=O)C2=C(N1)N=C[CH](CNc3ccc(cc3)C (=O)N[CH](CCC(O)=O)C(O)=O)N2CO |
5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID |
| 503 |  THG DB02031 ZINC000004228237 |
4 | C19 H23 N7 O6 | InChI=1S/C19H23N7O6/c20-1 9-25-15-14(17(30)26-19)23 -11(8-22-15)7-21-10-3-1-9 (2-4-10)16(29)24-12(18(31 )32)5-6-13(27)28/h1-4,11- 12,21,23H,5-8H2,(H,24,29) (H,27,28)(H,31,32)(H4,20, 22,25,26,30)/t11-,12-/m0/ s1; MSTNYGQPCMXVAQ-RYUDHWBXSA-N |
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC [C@H]2CNC3=C(N2)C(=O)NC(=N3)N; NC1=NC2=C (N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C (O)=O)CN2)C(=O)N1; c1cc(ccc1C(=O)NC(CCC( =O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N; O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC=2C(=O)NC (=NC=2NC3)N)CCC(=O)O; NC1=NC2=C(N[C@@H]( CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O )CN2)C(=O)N1 |
(6S)-5,6,7,8-TETRAHYDROFOLATE |
| 504 |  TIX |
2 | C20 H26 O7 | InChI=1S/C20H26O7/c1-8-4- 12(21)16(24)18(3)10(8)5-1 3-19-7-26-20(25,17(18)19) 15(23)9(2)11(19)6-14(22)2 7-13/h8,10-11,13,15-17,23 -25H,2,4-7H2,1,3H3/t8-,10 +,11+,13-,15-,16-,17-,18- ,19-,20+/m1/s1; DOVPXPXYKBQEAK-BJTBSANGSA-N |
CC1CC(=O)C(C2(C1CC3C45C2C(C(C(=C)C4CC(=O )O3)O)(OC5)O)C)O; C[C@@H]1CC(=O)[C@H]([C @]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@ H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O; C[ CH]1CC(=O)[CH](O)[C]2(C)[CH]1C[CH]3OC(=O )C[CH]4C(=C)[CH](O)[C]5(O)OC[C]34[CH]25; C[C@@H]1CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C [C@H]3OC(=O)C[C@H]4C(=C)[C@@H](O)[C@]5(O )OC[C@]34[C@@H]25 |
ailanthone |
| 505 |  TL |
59 | Tl | InChI=1S/Tl/q+1; ZLUSCZLCHQSJRU-UHFFFAOYSA-N |
[Tl+] | THALLIUM (I) ION |
| 506 |  TLA CHEMBL1236315 DB09459 ZINC000000895301 |
8 | C4 H6 O6 | InChI=1S/C4H6O6/c5-1(3(7) 8)2(6)4(9)10/h1-2,5-6H,(H ,7,8)(H,9,10)/t1-,2-/m1/s 1; FEWJPZIEWOKRBE-JCYAYHJZSA-N |
[C@@H]([C@H](C(=O)O)O)(C(=O)O)O; O=C(O)C (O)C(O)C(=O)O; C(C(C(=O)O)O)(C(=O)O)O; O [CH]([CH](O)C(O)=O)C(O)=O; O[C@H]([C@@H] (O)C(O)=O)C(O)=O |
L(+)-TARTARIC ACID |
| 507 |  TOA |
2 | C6 H14 N O5 | InChI=1S/C6H13NO5/c7-3-4( 9)2(1-8)12-6(11)5(3)10/h2 -6,8-11H,1,7H2/p+1/t2-,3+ ,4-,5-,6+/m1/s1; BQCCAEOLPYCBAE-RXRWUWDJSA-O |
OC1C([NH3+])C(O)C(OC1O)CO; [NH3+][C@@H]1 [C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O; C([ C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)[N H3+])O)O; [NH3+][CH]1[CH](O)[CH](O)O[CH] (CO)[CH]1O; C(C1C(C(C(C(O1)O)O)[NH3+])O) O |
3-ammonio-3-deoxy-alpha-D-glucopyranose; 3-DEOXY-3-AMINO GLUCOSE; 3-ammonio-3-deoxy-alpha-D-glucose; 3-ammonio-3-deoxy-D-glucose; 3-ammonio-3-deoxy-glucose |
| 508 |  TOB |
1 | C6 H16 N2 O2 | InChI=1S/C6H14N2O2/c7-3-1 -4(8)6(10)5(9)2-3/h3-6,9- 10H,1-2,7-8H2/p+2/t3-,4+, 5-,6-/m0/s1; QOLDZWBHLDQIJR-FSIIMWSLSA-P |
C1C(CC(C(C1[NH3+])O)O)[NH3+]; [NH3+][CH] 1C[CH]([NH3+])[CH](O)[CH](O)C1; [NH3+][C @H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)C1; C1[C@@H](C[C@@H]([C@H]([C@@H]1[NH3+])O)O )[NH3+]; OC1CC([NH3+])CC([NH3+])C1O |
1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE |
| 509 |  TOC |
2 | C6 H16 N2 O3 | InChI=1S/C6H14N2O3/c7-2-5 -4(9)1-3(8)6(10)11-5/h3-6 ,9-10H,1-2,7-8H2/p+2/t3-, 4+,5-,6+/m1/s1; CEGXIUROHCNLCL-MOJAZDJTSA-P |
C1[C@H]([C@H](O[C@@H]([C@H]1O)C[NH3+])O) [NH3+]; C1C(C(OC(C1O)C[NH3+])O)[NH3+]; [ NH3+]C[CH]1O[CH](O)[CH]([NH3+])C[CH]1O; [NH3+]C[C@H]1O[C@H](O)[C@H]([NH3+])C[C@@ H]1O; OC1C(OC(O)C([NH3+])C1)C[NH3+] |
2,6-diammonio-2,3,6-trideoxy-alpha-D-glucopyranose; 2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE; 2,6-diammonio-2,3,6-trideoxy-alpha-D-glucose; 2,6-diammonio-2,3,6-trideoxy-D-glucose; 2,6-diammonio-2,3,6-trideoxy-glucose |
| 510 |  TOY CHEMBL1747 DB00684 ZINC000008214692 |
5 | C18 H37 N5 O9 | InChI=1S/C18H37N5O9/c19-3 -9-8(25)2-7(22)17(29-9)31 -15-5(20)1-6(21)16(14(15) 28)32-18-13(27)11(23)12(2 6)10(4-24)30-18/h5-18,24- 28H,1-4,19-23H2/t5-,6+,7+ ,8-,9+,10+,11-,12+,13+,14 -,15+,16-,17+,18+/m0/s1; NLVFBUXFDBBNBW-PBSUHMDJSA-N |
NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O [CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH]2 O)[CH](N)C[CH]1O; O(C2C(O)C(OC1OC(CN)C(O )CC1N)C(N)CC2N)C3OC(C(O)C(N)C3O)CO; 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)N)O)O )O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N) N; C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O) O)OC3C(CC(C(O3)CN)O)N)N; NC[C@H]1O[C@H]( O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3 O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H] 2O)[C@H](N)C[C@@H]1O |
TOBRAMYCIN; 4-AMINO-2-[4,6-DIAMINO-3-(3-AMINO-6-AMINOMETHYL-5-HYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-2-HYDROXY-CYCLOHEXYLOXY]-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL |
| 511 |  TPP CHEMBL1236376 ZINC000008215517 |
13 | C12 H19 N4 O7 P2 S | InChI=1S/C12H18N4O7P2S/c1 -8-11(3-4-22-25(20,21)23- 24(17,18)19)26-7-16(8)6-1 0-5-14-9(2)15-12(10)13/h5 ,7H,3-4,6H2,1-2H3,(H4-,13 ,14,15,17,18,19,20,21)/p+ 1; AYEKOFBPNLCAJY-UHFFFAOYSA-O |
Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)( O)=O)c2C)c(N)n1; Cc1c(sc[n+]1Cc2cnc(nc2N )C)CCO[P@](=O)(O)OP(=O)(O)O; Cc1c(sc[n+] 1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O; Cc 1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O )c2C)c(N)n1; O=P(O)(O)OP(=O)(O)OCCc1sc[n +](c1C)Cc2c(nc(nc2)C)N |
THIAMINE DIPHOSPHATE |
| 512 |  TPS CHEMBL1236378 ZINC000001532839 |
1 | C12 H18 N4 O4 P S | InChI=1S/C12H17N4O4PS/c1- 8-11(3-4-20-21(17,18)19)2 2-7-16(8)6-10-5-14-9(2)15 -12(10)13/h5,7H,3-4,6H2,1 -2H3,(H3-,13,14,15,17,18, 19)/p+1; HZSAJDVWZRBGIF-UHFFFAOYSA-O |
Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N) n1; Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O )O; O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2 )C)N |
THIAMIN PHOSPHATE |
| 513 |  TRP CHEMBL54976 DB00150 ZINC000000083315 |
11 | C11 H12 N2 O2 | InChI=1S/C11H12N2O2/c12-9 (11(14)15)5-7-6-13-10-4-2 -1-3-8(7)10/h1-4,6,9,13H, 5,12H2,(H,14,15)/t9-/m0/s 1; QIVBCDIJIAJPQS-VIFPVBQESA-N |
O=C(O)C(N)Cc2c1ccccc1nc2; c1ccc2c(c1)c(c [nH]2)C[C@@H](C(=O)O)N; c1ccc2c(c1)c(c[n H]2)CC(C(=O)O)N; N[CH](Cc1c[nH]c2ccccc12 )C(O)=O; N[C@@H](Cc1c[nH]c2ccccc12)C(O)= O |
TRYPTOPHAN |
| 514 |  TRS |
11 | C4 H12 N O3 | InChI=1S/C4H11NO3/c5-4(1- 6,2-7)3-8/h6-8H,1-3,5H2/p +1; LENZDBCJOHFCAS-UHFFFAOYSA-O |
[NH3+]C(CO)(CO)CO; OCC([NH3+])(CO)CO; C( C(CO)(CO)[NH3+])O |
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL; TRIS BUFFER |
| 515 |  TTP CHEMBL363559 DB02452 ZINC000008215959 |
1 | C10 H17 N2 O14 P3 | InChI=1S/C10H17N2O14P3/c1 -5-3-12(10(15)11-9(5)14)8 -2-6(13)7(24-8)4-23-28(19 ,20)26-29(21,22)25-27(16, 17)18/h3,6-8,13H,2,4H2,1H 3,(H,19,20)(H,21,22)(H,11 ,14,15)(H2,16,17,18)/t6-, 7+,8+/m0/s1; NHVNXKFIZYSCEB-XLPZGREQSA-N |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2 )CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O; CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[ P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; O=P (O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC (=O)C(=C1)C)CC2O; CC1=CN(C(=O)NC1=O)C2CC (C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O; C C1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(= O)O[P@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O |
THYMIDINE-5'-TRIPHOSPHATE |
| 516 |  TYK CHEMBL42743 DB11475 ZINC000252441679 |
5 | C46 H77 N O17 | InChI=1S/C46H77NO17/c1-13 -33-30(22-58-45-42(57-12) 41(56-11)37(52)26(5)60-45 )18-23(2)14-15-31(49)24(3 )19-29(16-17-48)39(25(4)3 2(50)20-34(51)62-33)64-44 -38(53)36(47(9)10)40(27(6 )61-44)63-35-21-46(8,55)4 3(54)28(7)59-35/h14-15,17 -18,24-30,32-33,35-45,50, 52-55H,13,16,19-22H2,1-12 H3/b15-14+,23-18+/t24-,25 +,26-,27-,28+,29+,30-,32- ,33-,35+,36-,37-,38-,39-, 40-,41-,42-,43+,44+,45-,4 6-/m1/s1; WBPYTXDJUQJLPQ-VMXQISHHSA-N |
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O [C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)( O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C )C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(=C\ [C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H] (OC)[C@H]4OC)C; O=C4C=CC(=CC(COC1OC(C(O) C(OC)C1OC)C)C(OC(=O)CC(O)C(C)C(OC3OC(C)C (OC2OC(C)C(O)C(O)(C)C2)C(N(C)C)C3O)C(CC= O)CC4C)CC)C; CC[C@@H]1[C@H](\C=C(\C=C\C( =O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC (=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C @H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C )O)(C)O)N(C)C)O)CC=O)C)/C)CO[C@H]4[C@@H] ([C@@H]([C@@H]([C@H](O4)C)O)OC)OC; CC[CH ]1OC(=O)C[CH](O)[CH](C)[CH](O[CH]2O[CH]( C)[CH](O[CH]3C[C](C)(O)[CH](O)[CH](C)O3) [CH]([CH]2O)N(C)C)[CH](CC=O)C[CH](C)C(=O )C=CC(=C[CH]1CO[CH]4O[CH](C)[CH](O)[CH]( OC)[CH]4OC)C; CCC1C(C=C(C=CC(=O)C(CC(C(C (C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C( C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C (C(O4)C)O)OC)OC |
TYLOSIN |
| 517 |  U CHEMBL214393 DB03685 ZINC000002123545 |
49 | C9 H13 N2 O9 P | InChI=1S/C9H13N2O9P/c12-5 -1-2-11(9(15)10-5)8-7(14) 6(13)4(20-8)3-19-21(16,17 )18/h1-2,4,6-8,13-14H,3H2 ,(H,10,12,15)(H2,16,17,18 )/t4-,6-,7-,8-/m1/s1; DJJCXFVJDGTHFX-XVFCMESISA-N |
O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O) O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O )N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H] 2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O )O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[ P](O)(O)=O)N2C=CC(=O)NC2=O |
URIDINE-5'-MONOPHOSPHATE |
| 518 |  U3B |
1 | C29 H40 N4 O7 | InChI=1S/C29H40N4O7/c1-28 (2,3)12-31-11-14-10-17(32 (4)5)15-8-13-9-16-21(33(6 )7)24(36)20(27(30)39)26(3 8)29(16,40)25(37)18(13)23 (35)19(15)22(14)34/h10,13 ,16,21,31,34-35,38,40H,8- 9,11-12H2,1-7H3,(H2,30,39 )/t13-,16-,21-,29-/m0/s1; VJYKVCURWJGLPG-IQZGDKDPSA-N |
CC(C)(C)CNCc1cc(c2c(c1O)C(=C3C(C2)CC4C(C (=O)C(=C(C4(C3=O)O)O)C(=O)N)N(C)C)O)N(C) C; CC(C)(C)CNCc1cc(c2c(c1O)C(=C3[C@@H](C 2)C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O )C(=O)N)N(C)C)O)N(C)C; CN(C)[C@H]1[C@@H] 2C[C@@H]3Cc4c(cc(CNCC(C)(C)C)c(O)c4C(=C3 C(=O)[C@]2(O)C(=C(C(N)=O)C1=O)O)O)N(C)C; CN(C)[CH]1[CH]2C[CH]3Cc4c(cc(CNCC(C)(C) C)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O)C1= O)O)O)N(C)C |
Omadacycline; Omadacycline; (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide |
| 519 |  U6A |
1 | C5 H9 N O5 | InChI=1S/C5H9NO5/c1-2(7)3 (4(8)9)6-5(10)11/h2-3,6-7 H,1H3,(H,8,9)(H,10,11)/t2 -,3+/m1/s1; OJLPTWSLDBSLEH-GBXIJSLDSA-N |
CC(C(C(=O)O)NC(=O)O)O; C[C@@H](O)[C@H](N C(O)=O)C(O)=O; C[C@H]([C@@H](C(=O)O)NC(= O)O)O; C(NC(C(C)O)C(=O)O)(O)=O; C[CH](O) [CH](NC(O)=O)C(O)=O |
N-carboxy-L-threonine |
| 520 |  U7V CHEMBL1257051 DB14569 ZINC000043100956 |
1 | C17 H15 F N6 O3 | InChI=1S/C17H15FN6O3/c1-2 3-21-16(20-22-23)15-5-2-1 0(7-19-15)13-4-3-11(6-14( 13)18)24-8-12(9-25)27-17( 24)26/h2-7,12,25H,8-9H2,1 H3/t12-/m1/s1; XFALPSLJIHVRKE-GFCCVEGCSA-N |
Cn1nc(nn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4= O)CO; Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3F)N4C [C@H](CO)OC4=O; c2cc(c1nn(C)nn1)ncc2c3c( F)cc(cc3)N4CC(OC4=O)CO; Cn1nnc(n1)c2ccc( cn2)c3ccc(cc3F)N4C[CH](CO)OC4=O; Cn1nc(n n1)c2ccc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O) CO |
Tedizolid; torezolid; Sivextro, TR-700 |
| 521 |  U7Y |
1 | C17 H15 F N6 O3 | InChI=1S/C17H15FN6O3/c1-2 3-16(20-21-22-23)15-5-2-1 0(7-19-15)13-4-3-11(6-14( 13)18)24-8-12(9-25)27-17( 24)26/h2-7,12,25H,8-9H2,1 H3/t12-/m1/s1; WFAZKGCKGCUHAN-GFCCVEGCSA-N |
c4(c1ncc(cc1)c2c(cc(cc2)N3C(=O)OC(C3)CO) F)n(C)nnn4; Cn1nnnc1c2ccc(cn2)c3ccc(cc3F )N4C[CH](CO)OC4=O; Cn1nnnc1c2ccc(cn2)c3c cc(cc3F)N4C[C@H](CO)OC4=O; Cn1c(nnn1)c2c cc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)CO; Cn 1c(nnn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4=O) CO |
Tedizolid isomer; (5R)-3-{3-fluoro-4-[6-(1-methyl-1H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one |
| 522 |  UAM CHEMBL3799391 ZINC000014417871 |
4 | C20 H29 N3 O7 | InChI=1S/C20H29N3O7/c1-9( 2)6-12(23-19(28)18(27)17( 26)11(21)8-15(22)25)14-7- 10-4-3-5-13(24)16(10)20(2 9)30-14/h3-5,9,11-12,14,1 7-18,24,26-27H,6-8,21H2,1 -2H3,(H2,22,25)(H,23,28)/ t11-,12-,14-,17-,18-/m0/s 1; DCPWYLSPIAHJFU-YKRRISCLSA-N |
O=C(N)CC(N)C(O)C(O)C(=O)NC(C2OC(=O)c1c(c ccc1O)C2)CC(C)C; CC(C)C[CH](NC(=O)[CH](O )[CH](O)[CH](N)CC(N)=O)[CH]1Cc2cccc(O)c2 C(=O)O1; CC(C)C[C@@H]([C@@H]1Cc2cccc(c2C (=O)O1)O)NC(=O)[C@H]([C@H]([C@H](CC(=O)N )N)O)O; CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H ](O)[C@@H](N)CC(N)=O)[C@@H]1Cc2cccc(O)c2 C(=O)O1; CC(C)CC(C1Cc2cccc(c2C(=O)O1)O)N C(=O)C(C(C(CC(=O)N)N)O)O |
Amicoumacin A |
| 523 |  UCR |
1 | C74 H90 F N13 O16 | InChI=1S/C74H90FN13O16/c1 -43(2)65-48(26-27-60(92)7 6-29-12-17-44(3)35-52(90) 38-49(75)39-61-78-54(42-1 02-61)70(97)87-33-16-24-5 6(87)73(100)104-65)37-50- 41-85(83-82-50)31-14-22-5 3-69(96)86-32-15-23-55(86 )71(98)84(5)58(36-46-18-8 -6-9-19-46)72(99)88-34-28 -51(89)40-57(88)66(93)81- 63(47-20-10-7-11-21-47)74 (101)103-45(4)62(67(94)79 -53)80-68(95)64-59(91)25- 13-30-77-64/h6-13,17-21,2 5-27,30,35,41-43,45,48-49 ,51-53,55-58,62-63,65,89- 91H,14-16,22-24,28-29,31- 34,36-40H2,1-5H3,(H,76,92 )(H,79,94)(H,80,95)(H,81, 93)/b17-12+,27-26+,44-35+ /t45-,48+,49-,51-,52-,53- ,55+,56-,57+,58+,62+,63+, 65-/m1/s1; VRKSHVRYRFYAGE-KRRCSSGUSA-N |
O=C1NCC=CC(C)=CC(O)CC(F)Cc2nc(co2)C(=O)N 2CCCC2C(=O)OC(C(C)C)C(C=C1)Cc1cn(nn1)CCC C1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC (=O)C2CC(O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O )C2CCCN2C1=O)c1ccccc1; CC1C(C(=O)NC(C(=O )N2CCCC2C(=O)N(C(C(=O)N3CCC(CC3C(=O)NC(C (=O)O1)c4ccccc4)O)Cc5ccccc5)C)CCCn6cc(nn 6)CC7C=CC(=O)NCC=CC(=CC(CC(Cc8nc(co8)C(= O)N9CCCC9C(=O)OC7C(C)C)F)O)C)NC(=O)c1c(c ccn1)O; C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O )N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC[C@H]( C[C@H]3C(=O)N[C@H](C(=O)O1)c4ccccc4)O)Cc 5ccccc5)C)CCCn6cc(nn6)C[C@@H]7/C=C/C(=O) NC/C=C/C(=C/[C@H](C[C@H](Cc8nc(co8)C(=O) N9CCC[C@@H]9C(=O)O[C@@H]7C(C)C)F)O)/C)NC (=O)c1c(cccn1)O; CC(C)[C@H]1OC(=O)[C@H]2 CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C )/C=C/CNC(=O)/C=C/[C@H]1Cc4cn(CCC[C@H]5N C(=O)[C@@H](NC(=O)c6ncccc6O)[C@@H](C)OC( =O)[C@@H](NC(=O)[C@@H]7C[C@H](O)CCN7C(=O )[C@H](Cc8ccccc8)N(C)C(=O)[C@@H]9CCCN9C5 =O)c%10ccccc%10)nn4)n3; CC(C)[CH]1OC(=O) [CH]2CCCN2C(=O)c3coc(C[CH](F)C[CH](O)C=C (C)C=CCNC(=O)C=C[CH]1Cc4cn(CCC[CH]5NC(=O )[CH](NC(=O)c6ncccc6O)[CH](C)OC(=O)[CH]( NC(=O)[CH]7C[CH](O)CCN7C(=O)[CH](Cc8cccc c8)N(C)C(=O)[CH]9CCCN9C5=O)c%10ccccc%10) nn4)n3 |
N-{(4R,6R,9S,10R,13S,15aS,17R,20R,22S,24aS)-22-benzyl-6-[3-(4-{[(3R,4R,5E,10E,12E,14S,16R,23R,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]methyl}-1H-1,2,3-triazol-1-yl)propyl]-17-hydroxy-10,23-dimethyl-5,8,12,15,21,24-hexaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamide |
| 524 |  UCX |
1 | C30 H38 F N3 O6 | InChI=1S/C30H38FN3O6/c1-5 -8-21-11-12-26(36)32-13-6 -9-20(4)15-23(35)16-22(31 )17-27-33-24(18-39-27)29( 37)34-14-7-10-25(34)30(38 )40-28(21)19(2)3/h1,6,9,1 1-12,15,18-19,21-23,25,28 ,35H,7-8,10,13-14,16-17H2 ,2-4H3,(H,32,36)/b9-6+,12 -11+,20-15+/t21-,22-,23-, 25-,28-/m1/s1; ZFRIDGLVADEYAZ-CLECSTCYSA-N |
CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[C H](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1CC# C)n3; CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c 3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(= O)/C=C/[C@H]1CC#C)n3; CC1=CC(CC(Cc2nc(co 2)C(=O)N3CCCC3C(=O)OC(C(C=CC(=O)NCC=C1)C C#C)C(C)C)F)O; C/C/1=C\[C@H](C[C@H](Cc2n c(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]([C@@ H](/C=C/C(=O)NC\C=C1)CC#C)C(C)C)F)O; CC( C)C1OC(=O)C2CCCN2C(=O)c2nc(oc2)CC(F)CC(O )C=C(C)C=CCNC(=O)C=CC1CC#C |
(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-yn-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione |
| 525 |  UDF |
1 | C43 H51 N10 O10 | InChI=1S/C43H51N10O10/c1- 25-34(48-39(58)36-33(55)1 6-9-19-45-36)38(57)47-29( 17-20-46-50-44)40(59)52-2 1-10-15-30(52)41(60)51(2) 32(23-26-11-5-3-6-12-26)4 2(61)53-22-18-28(54)24-31 (53)37(56)49-35(43(62)63- 25)27-13-7-4-8-14-27/h3-9 ,11-14,16,19,25,28-32,34- 35,44,54-55H,10,15,17-18, 20-24H2,1-2H3,(H,47,57)(H ,48,58)(H,49,56)/t25-,28- ,29-,30+,31+,32+,34+,35+/ m1/s1; GGUGHAXGYRHUOM-RILDDUCRSA-N |
C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C @H]2C(=O)N([C@H](C(=O)N3CC[C@H](C[C@H]3C (=O)N[C@H](C(=O)O1)c4ccccc4)O)Cc5ccccc5) C)CCN=[N]=N)NC(=O)c6c(cccn6)O; C[CH]1OC( =O)[CH](NC(=O)[CH]2C[CH](O)CCN2C(=O)[CH] (Cc3ccccc3)N(C)C(=O)[CH]4CCCN4C(=O)[CH]( CCN=[N]=N)NC(=O)[CH]1NC(=O)c5ncccc5O)c6c cccc6; C[C@H]1OC(=O)[C@@H](NC(=O)[C@@H]2 C[C@H](O)CCN2C(=O)[C@H](Cc3ccccc3)N(C)C( =O)[C@@H]4CCCN4C(=O)[C@@H](CCN=[N]=N)NC( =O)[C@H]1NC(=O)c5ncccc5O)c6ccccc6; CC1C( C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC( CC3C(=O)NC(C(=O)O1)c4ccccc4)O)Cc5ccccc5) C)CCN=[N]=N)NC(=O)c6c(cccn6)O |
~{N}-[(3~{S},6~{S},12~{R},15~{S},16~{R},19~{S},22~{S},24~{R})-12-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethyl]-4,16-dimethyl-24-oxidanyl-2,5,11,14,18,21-hexakis(oxidanylidene)-19-phenyl-3-(phenylmethyl)-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide |
| 526 |  UDU |
1 | C73 H88 F N13 O16 | InChI=1S/C73H88FN13O16/c1 -42(2)64-47(24-25-59(91)7 5-28-12-16-43(3)34-51(89) 37-48(74)38-60-77-53(41-1 01-60)69(96)86-31-15-22-5 5(86)72(99)103-64)36-49-4 0-84(82-81-49)32-27-52-68 (95)85-30-14-21-54(85)70( 97)83(5)57(35-45-17-8-6-9 -18-45)71(98)87-33-26-50( 88)39-56(87)65(92)80-62(4 6-19-10-7-11-20-46)73(100 )102-44(4)61(66(93)78-52) 79-67(94)63-58(90)23-13-2 9-76-63/h6-13,16-20,23-25 ,29,34,40-42,44,47-48,50- 52,54-57,61-62,64,88-90H, 14-15,21-22,26-28,30-33,3 5-39H2,1-5H3,(H,75,91)(H, 78,93)(H,79,94)(H,80,92)/ b16-12+,25-24+,43-34+/t44 -,47+,48-,50-,51-,52-,54+ ,55-,56+,57+,61+,62+,64-/ m1/s1; AKWYIICERUUSEV-ICXLGISRSA-N |
CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[C H](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1Cc4 cn(CC[CH]5NC(=O)[CH](NC(=O)c6ncccc6O)[CH ](C)OC(=O)[CH](NC(=O)[CH]7C[CH](O)CCN7C( =O)[CH](Cc8ccccc8)N(C)C(=O)[CH]9CCCN9C5= O)c%10ccccc%10)nn4)n3; CC(C)[C@H]1OC(=O) [C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O) /C=C(C)/C=C/CNC(=O)/C=C/[C@H]1Cc4cn(CC[C @H]5NC(=O)[C@@H](NC(=O)c6ncccc6O)[C@@H]( C)OC(=O)[C@@H](NC(=O)[C@@H]7C[C@H](O)CCN 7C(=O)[C@H](Cc8ccccc8)N(C)C(=O)[C@@H]9CC CN9C5=O)c%10ccccc%10)nn4)n3; CC1C(C(=O)N C(C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(CC3C(= O)NC(C(=O)O1)c4ccccc4)O)Cc5ccccc5)C)CCn6 cc(nn6)CC7C=CC(=O)NCC=CC(=CC(CC(Cc8nc(co 8)C(=O)N9CCCC9C(=O)OC7C(C)C)F)O)C)NC(=O) c1c(cccn1)O; C[C@@H]1[C@@H](C(=O)N[C@@H] (C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CC[ C@H](C[C@H]3C(=O)N[C@H](C(=O)O1)c4ccccc4 )O)Cc5ccccc5)C)CCn6cc(nn6)C[C@@H]7/C=C/C (=O)NC/C=C/C(=C/[C@H](C[C@H](Cc8nc(co8)C (=O)N9CCC[C@@H]9C(=O)O[C@@H]7C(C)C)F)O)/ C)NC(=O)c1c(cccn1)O; CC1=CC(O)CC(F)Cc2nc (co2)C(=O)N2CCCC2C(=O)OC(C(C)C)C(C=CC(=O )NCC=C1)Cc1cn(nn1)CCC1NC(=O)C(NC(=O)c2nc ccc2O)C(C)OC(=O)C(NC(=O)C2CC(O)CCN2C(=O) C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O)c1ccccc 1 |
N-{(4R,6R,9S,10R,13S,15aS,17R,20R,22S,24aS)-22-benzyl-6-[2-(4-{[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]methyl}-1H-1,2,3-triazol-1-yl)ethyl]-17-hydroxy-10,23-dimethyl-5,8,12,15,21,24-hexaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamide |
| 527 |  UE6 |
1 | C34 H47 F N8 O7 | InChI=1S/C34H47FN8O7/c1-2 1(2)32-23(15-30(46)38-11- 13-42-19-25(18-36)40-41-4 2)8-9-29(45)37-10-4-6-22( 3)14-26(44)16-24(35)17-31 -39-27(20-49-31)33(47)43- 12-5-7-28(43)34(48)50-32/ h4,6,8-9,14,19-21,23-24,2 6,28,32,44H,5,7,10-13,15- 18,36H2,1-3H3,(H,37,45)(H ,38,46)/b6-4+,9-8+,22-14+ /t23-,24+,26+,28+,32+/m0/ s1; RNJPMSAQPUHGGT-ZOWXNTJRSA-N |
CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C [C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C /[C@H]1CC(=O)NCCn4cc(CN)nn4)n3; CC(C)[CH ]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[CH](F)C[C H](O)C=C(C)C=CCNC(=O)C=C[CH]1CC(=O)NCCn4 cc(CN)nn4)n3; C/C/1=C\[C@H](C[C@H](Cc2nc (co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]([C@@H ](/C=C/C(=O)NC\C=C1)CC(=O)NCCn4cc(nn4)CN )C(C)C)F)O; CC1=CC(CC(Cc2nc(co2)C(=O)N3C CCC3C(=O)OC(C(C=CC(=O)NCC=C1)CC(=O)NCCn4 cc(nn4)CN)C(C)C)F)O; NCc1cn(nn1)CCNC(=O) CC1C=CC(=O)NCC=CC(C)=CC(O)CC(F)Cc2nc(co2 )C(=O)N2CCCC2C(=O)OC1C(C)C |
N-{2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]acetamide |
| 528 |  UEC |
1 | C38 H47 F N8 O7 | InChI=1S/C38H47FN8O7/c1-2 4(2)36-27(19-34(50)42-15- 17-46-22-30(44-45-46)26-1 0-13-40-14-11-26)8-9-33(4 9)41-12-4-6-25(3)18-29(48 )20-28(39)21-35-43-31(23- 53-35)37(51)47-16-5-7-32( 47)38(52)54-36/h4,6,8-11, 13-14,18,22-24,27-29,32,3 6,48H,5,7,12,15-17,19-21H 2,1-3H3,(H,41,49)(H,42,50 )/b6-4+,9-8+,25-18+/t27-, 28+,29+,32+,36+/m0/s1; ZKKDHTKKKXTJNA-MYNZRUMZSA-N |
C/C/1=C\[C@H](C[C@H](Cc2nc(co2)C(=O)N3CC C[C@@H]3C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC \C=C1)CC(=O)NCCn4cc(nn4)c5ccncc5)C(C)C)F )O; CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc (C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH] 1CC(=O)NCCn4cc(nn4)c5ccncc5)n3; CC(C)[C@ H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F) C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1C C(=O)NCCn4cc(nn4)c5ccncc5)n3; CC1=CC(CC( Cc2nc(co2)C(=O)N3CCCC3C(=O)OC(C(C=CC(=O) NCC=C1)CC(=O)NCCn4cc(nn4)c5ccncc5)C(C)C) F)O; CC(C)C1OC(=O)C2CCCN2C(=O)c2nc(oc2)C C(F)CC(O)C=C(C)C=CCNC(=O)C=CC1CC(=O)NCCn 1cc(nn1)c1ccncc1 |
2-[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]-N-{2-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide |
| 529 |  UG1 CHEMBL4955084 ZINC000170612076 |
2 | C9 H9 N5 O | InChI=1S/C9H9N5O/c10-8-7( 9(11)15)13-5-14(8)6-1-3-1 2-4-2-6/h1-5H,10H2,(H2,11 ,15); JYYYJULWGCNUJZ-UHFFFAOYSA-N |
c1cnccc1n2cnc(c2N)C(=O)N; NC(=O)c1ncn(c2 ccncc2)c1N; C(c1ncn(c1N)c2ccncc2)(N)=O |
5-amino-1-(pyridin-4-yl)-1H-imidazole-4-carboxamide |
| 530 |  UG4 ZINC000098209728 |
2 | C9 H9 N5 O | InChI=1S/C9H9N5O/c10-8-7( 9(11)15)13-5-14(8)6-2-1-3 -12-4-6/h1-5H,10H2,(H2,11 ,15); WZVCHXNAUQIDJM-UHFFFAOYSA-N |
c1cc(cnc1)n2cnc(c2N)C(=O)N; c1(cccnc1)n2 c(c(nc2)C(N)=O)N; NC(=O)c1ncn(c2cccnc2)c 1N |
5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxamide |
| 531 |  UH0 |
1 | C26 H31 F N8 O6 | InChI=1S/C26H31FN8O6/c1-1 4-8-21(23(37)25(38)40-14) 33(2)13-22(36)29-11-17-12 -35(26(39)41-17)16-5-6-18 (19(27)9-16)15-4-7-20(28- 10-15)24-30-32-34(3)31-24 /h4-7,9-10,14,17,21,23,25 ,37-38H,8,11-13H2,1-3H3,( H,29,36)/t14-,17+,21+,23- ,25-/m1/s1; REKLJVWYYWKOBN-FIWUYBIJSA-N |
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O)O)N(C) CC(=O)NC[C@H]2CN(C(=O)O2)c3ccc(c(c3)F)c4 ccc(nc4)c5nnn(n5)C; OC1C(CC(C)OC1O)N(C)C C(=O)NCC1CN(c2ccc(c3ccc(nc3)c3nn(C)nn3)c (F)c2)C(=O)O1; CC1CC(C(C(O1)O)O)N(C)CC(= O)NCC2CN(C(=O)O2)c3ccc(c(c3)F)c4ccc(nc4) c5nnn(n5)C; C[C@@H]1C[C@@H]([C@@H](O)[C@ H](O)O1)N(C)CC(=O)NC[C@H]2CN(C(=O)O2)c3c cc(c(F)c3)c4ccc(nc4)c5nnn(C)n5; C[CH]1C[ CH]([CH](O)[CH](O)O1)N(C)CC(=O)NC[CH]2CN (C(=O)O2)c3ccc(c(F)c3)c4ccc(nc4)c5nnn(C) n5 |
~{N}-[[(5~{S})-3-[3-fluoranyl-4-[6-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]-2-[methyl-[(2~{R},3~{R},4~{S},6~{R})-6-methyl-2,3-bis(oxidanyl)oxan-4-yl]amino]ethanamide |
| 532 |  UH6 |
1 | C58 H90 F N9 O15 S | InChI=1S/C58H90FN9O15S/c1 -15-44-58(10,76)49(71)35( 6)66(12)28-31(2)24-56(8,7 5)51(33(4)48(34(5)53(73)8 1-44)82-46-25-57(9,77-14) 50(72)36(7)79-46)83-54-47 (70)43(22-32(3)78-54)65(1 1)20-21-84-30-45(69)61-27 -39-29-68(55(74)80-39)38- 17-18-40(41(59)23-38)37-1 6-19-42(60-26-37)52-62-64 -67(13)63-52/h16-19,23,26 ,31-36,39,43-44,46-51,54, 70-72,75-76H,15,20-22,24- 25,27-30H2,1-14H3,(H,61,6 9)/t31-,32-,33+,34-,35-,3 6+,39+,43+,44-,46+,47-,48 +,49-,50+,51-,54+,56-,57- ,58-/m1/s1; QIHLNARXTPPOEY-KOXYHZPISA-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 CSCC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(c5)F) c6ccc(nc6)c7nnn(n7)C)O)(C)O)C)C)C)O)(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)CCSCC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(F )c5)c6ccc(nc6)c7nnn(C)n7)[C@](C)(O)C[C@@ H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(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)CCSCC(=O)NC[CH]4CN(C (=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7 )[C](C)(O)C[CH](C)CN(C)[CH](C)[CH](O)[C] 1(C)O; Cn1nc(nn1)c1ccc(cn1)c1ccc(cc1F)N1 CC(OC1=O)CNC(=O)CSCCN(C)C1CC(C)OC(OC2C(C )C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC )C(C)(O)C(O)C(C)N(C)CC(C)CC2(C)O)C1O; CC C1C(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)CC SCC(=O)NCC4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc (nc6)c7nnn(n7)C)O)(C)O)C)C)C)O)(C)O |
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-({3,4,6-trideoxy-3-[(2-{[2-({[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}amino)-2-oxoethyl]sulfanyl}ethyl)(methyl)amino]-beta-D-xylo-hexopyranosyl}oxy)-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside |
| 533 |  UHP |
1 | C51 H85 N7 O17 | InChI=1S/C51H85N7O17/c1-1 4-38-51(10,67)44(63)31(6) 55(11)22-27(2)20-49(8,66) 46(29(4)43(30(5)47(65)73- 38)74-40-21-50(9,70-13)45 (64)32(7)72-40)75-48-42(6 2)37(19-28(3)71-48)56(12) 23-34-24-57(54-53-34)25-3 9(60)52-36(26-59)41(61)33 -15-17-35(18-16-33)58(68) 69/h15-18,24,27-32,36-38, 40-46,48,59,61-64,66-67H, 14,19-23,25-26H2,1-13H3,( H,52,60)/t27-,28-,29+,30- ,31-,32+,36-,37+,38-,40+, 41-,42-,43+,44-,45+,46-,4 8+,49-,50-,51-/m1/s1; CFLQVSVZEFCGKJ-DBMBZOQASA-N |
CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2C C(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C) Cc4cn(nn4)CC(=O)NC(CO)C(c5ccc(cc5)[N+](= O)[O-])O)O)(C)O)C)C)C)O)(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)Cc4cn(CC( =O)N[C@H](CO)[C@H](O)c5ccc(cc5)[N+]([O-] )=O)nn4)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C )[C@@H](O)[C@]1(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)Cc4cn(CC(=O)N[CH](CO)[CH](O)c5ccc(cc5 )[N+]([O-])=O)nn4)[C](C)(O)C[CH](C)CN(C) [CH](C)[CH](O)[C]1(C)O; [O-][N+](=O)c1cc c(cc1)C(O)C(CO)NC(=O)Cn1cc(nn1)CN(C)C1CC (C)OC(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C( C)C(=O)OC(CC)C(C)(O)C(O)C(C)N(C)CC(C)CC2 (C)O)C1O; 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)Cc4cn(nn4)CC(=O)N[C@H](CO)[C@@H ](c5ccc(cc5)[N+](=O)[O-])O)O)(C)O)C)C)C) O)(C)O |
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-({3,4,6-trideoxy-3-[{[1-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-1H-1,2,3-triazol-4-yl]methyl}(methyl)amino]-beta-D-xylo-hexopyranosyl}oxy)-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside |
| 534 |  UI0 |
1 | C40 H46 F N5 O8 | InChI=1S/C40H46FN5O8/c1-4 -9-27-14-15-35(48)42-16-7 -10-25(2)18-31(47)20-30(4 1)21-36-44-32(24-52-36)38 (49)46-17-8-13-33(46)39(5 0)54-37(27)26(3)23-53-40( 51)45-34-19-28-11-5-6-12- 29(28)22-43-34/h4-7,10-12 ,14-15,18-19,22,24,26-27, 30-31,33,37,47H,1,8-9,13, 16-17,20-21,23H2,2-3H3,(H ,42,48)(H,43,45,51)/b10-7 +,15-14+,25-18+/t26-,27-, 30-,31-,33-,37-/m1/s1; DSEOAUQIAHJNDH-LTEKMTOYSA-N |
C[C@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(= O)[C@H]4CCCN4C(=O)c5coc(C[C@H](F)C[C@H]( O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]3CC=C)n5; CC1=CC(CC(Cc2nc(co2)C(=O)N3CCCC3C(=O)OC (C(C=CC(=O)NCC=C1)CC=C)C(C)COC(=O)Nc4cc5 ccccc5cn4)F)O; CC(COC(=O)Nc1cc2ccccc2cn1 )C1OC(=O)C2CCCN2C(=O)c2nc(oc2)CC(F)CC(O) C=C(C)C=CCNC(=O)C=CC1CC=C; C[CH](COC(=O) Nc1cc2ccccc2cn1)[CH]3OC(=O)[CH]4CCCN4C(= O)c5coc(C[CH](F)C[CH](O)C=C(C)C=CCNC(=O) C=C[CH]3CC=C)n5; C/C/1=C\[C@H](C[C@H](Cc 2nc(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]([C @@H](/C=C/C(=O)NC\C=C1)CC=C)[C@H](C)COC( =O)Nc4cc5ccccc5cn4)F)O |
(2R)-2-[(3S,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-4-(prop-2-en-1-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate |
| 535 |  UI6 |
1 | C56 H86 F N9 O15 | InChI=1S/C56H86FN9O15/c1- 15-42-56(10,74)47(69)33(6 )63(11)26-29(2)22-54(8,73 )49(31(4)46(32(5)51(71)79 -42)80-44-23-55(9,75-14)4 8(70)34(7)77-44)81-52-45( 68)41(20-30(3)76-52)64(12 )28-43(67)59-25-37-27-66( 53(72)78-37)36-17-18-38(3 9(57)21-36)35-16-19-40(58 -24-35)50-60-62-65(13)61- 50/h16-19,21,24,29-34,37, 41-42,44-49,52,68-70,73-7 4H,15,20,22-23,25-28H2,1- 14H3,(H,59,67)/t29-,30-,3 1+,32-,33-,34+,37+,41+,42 -,44+,45-,46+,47-,48+,49- ,52+,54-,55-,56-/m1/s1; CCCPNDPSMZJBSW-DALIEQGVSA-N |
CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2C C(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C) CC(=O)NCC4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc( nc6)c7nnn(n7)C)O)(C)O)C)C)C)O)(C)O; CC[C H]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[C H](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C )C[CH]([CH]3O)N(C)CC(=O)NC[CH]4CN(C(=O)O 4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7)[C]( C)(O)C[CH](C)CN(C)[CH](C)[CH](O)[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)CC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(F)c5 )c6ccc(nc6)c7nnn(C)n7)[C@](C)(O)C[C@@H]( C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O; 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)CC(=O) NC[C@H]4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc(nc 6)c7nnn(n7)C)O)(C)O)C)C)C)O)(C)O; Cn1nc( nn1)c1ccc(cn1)c1ccc(cc1F)N1CC(OC1=O)CNC( =O)CN(C)C1CC(C)OC(OC2C(C)C(OC3CC(C)(OC)C (O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C) N(C)CC(C)CC2(C)O)C1O |
2-{[(2S,3R,4S,6R)-2-{[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadecan-11-yl]oxy}-3-hydroxy-6-methyloxan-4-yl](methyl)amino}-N-{[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide (non-preferred name) |
| 536 |  UI9 |
1 | C19 H17 Cl F N7 O3 | InChI=1S/C19H17ClFN7O3/c1 -27-25-18(24-26-27)16-5-2 -11(8-22-16)14-4-3-12(6-1 5(14)21)28-10-13(31-19(28 )30)9-23-17(29)7-20/h2-6, 8,13H,7,9-10H2,1H3,(H,23, 29)/t13-/m0/s1; VVZVMIYJLRPJQL-ZDUSSCGKSA-N |
Cn1nc(nn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4= O)CNC(=O)CCl; Cn1nnc(n1)c2ccc(cn2)c3ccc( cc3F)N4C[C@H](CNC(=O)CCl)OC4=O; Cn1nc(nn 1)c2ccc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)C NC(=O)CCl; Cn1nnc(n1)c2ccc(cn2)c3ccc(cc3 F)N4C[CH](CNC(=O)CCl)OC4=O; O=C(NCC1CN(C (=O)O1)c1ccc(c2ccc(nc2)c2nn(C)nn2)c(F)c1 )CCl |
2-chloro-N-{[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide |
| 537 |  UIF |
1 | C40 H39 F N8 O8 | InChI=1S/C40H39FN8O8/c1-2 4-18-33(35(56-37(51)25-10 -6-4-7-11-25)39(54-24)57- 38(52)26-12-8-5-9-13-26)4 7(2)23-34(50)43-21-29-22- 49(40(53)55-29)28-15-16-3 0(31(41)19-28)27-14-17-32 (42-20-27)36-44-46-48(3)4 5-36/h4-17,19-20,24,29,33 ,35,39H,18,21-23H2,1-3H3, (H,43,50)/t24?,29-,33?,35 ?,39?/m0/s1; JILVZTUUGIPBMT-XQRKQDBVSA-N |
CC1CC(C(OC(=O)c2ccccc2)C(O1)OC(=O)c3cccc c3)N(C)CC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c( F)c5)c6ccc(nc6)c7nnn(C)n7; CC1CC(C(C(O1) OC(=O)c2ccccc2)OC(=O)c3ccccc3)N(C)CC(=O) NCC4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc(nc6)c7 nnn(n7)C; C[C@@H]1C[C@H]([C@@H]([C@@H](O 1)OC(=O)c2ccccc2)OC(=O)c3ccccc3)N(C)CC(= O)NC[C@H]4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc( nc6)c7nnn(n7)C; CC1CC(C(OC(=O)c2ccccc2)C (O1)OC(=O)c3ccccc3)N(C)CC(=O)NC[CH]4CN(C (=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7 ; O=C(OC1OC(C)CC(C1OC(=O)c1ccccc1)N(C)CC (=O)NCC1CN(c2ccc(c3ccc(nc3)c3nn(C)nn3)c( F)c2)C(=O)O1)c1ccccc1 |
[(2~{S},3~{S},4~{R},6~{R})-4-[[2-[[(5~{S})-3-[3-fluoranyl-4-[6-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methylamino]-2-oxidanylidene-ethyl]-methyl-amino]-6-methyl-2-(phenylcarbonyloxy)oxan-3-yl] benzoate |
| 538 |  UIU |
1 | C59 H85 F N8 O14 S | InChI=1S/C59H85FN8O14S/c1 -14-46-59(9)49(35(4)47(71 )33(2)31-57(7,78-12)51(36 (5)50(73)58(8,60)55(76)80 -46)81-54-48(72)45(66(10) 11)28-34(3)79-54)68(56(77 )82-59)26-16-15-25-67-32- 44(64-65-67)39-18-17-19-4 0(30-39)62-52(74)42(24-27 -83-13)63-53(75)43(61-37( 6)69)29-38-20-22-41(70)23 -21-38/h17-23,30,32-36,42 -43,45-46,48-49,51,54,70, 72H,14-16,24-29,31H2,1-13 H3,(H,61,69)(H,62,74)(H,6 3,75)/t33-,34-,35+,36+,42 +,43+,45+,46-,48-,49-,51- ,54+,57-,58+,59-/m1/s1; OEYRSBHPKSARLY-KTBCHUDYSA-N |
Oc1ccc(cc1)CC(NC(C)=O)C(=O)NC(CCSC)C(=O) Nc1cccc(c1)c1cn(nn1)CCCCN1C(=O)OC2(C)C(O C(=O)C(C)(F)C(=O)C(C)C(OC3OC(C)CC(N(C)C) C3O)C(C)(OC)CC(C)C(=O)C(C)C12)CC; CC[CH] 1OC(=O)[C](C)(F)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]3N(CCCCn4cc(nn4)c5cccc( NC(=O)[CH](CCSC)NC(=O)[CH](Cc6ccc(O)cc6) NC(C)=O)c5)C(=O)O[C]13C)OC; CCC1C2(C(C(C (=O)C(CC(C(C(C(=O)C(C(=O)O1)(C)F)C)OC3C( C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CC CCn4cc(nn4)c5cccc(c5)NC(=O)C(CCSC)NC(=O) C(Cc6ccc(cc6)O)NC(=O)C)C; CC[C@@H]1[C@@] 2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H] ([C@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[ C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C) C)N(C(=O)O2)CCCCn4cc(nn4)c5cccc(c5)NC(=O )[C@H](CCSC)NC(=O)[C@H](Cc6ccc(cc6)O)NC( =O)C)C; CC[C@H]1OC(=O)[C@@](C)(F)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]3N(CCCCn4cc(nn4)c5cccc(NC(=O)[C @H](CCSC)NC(=O)[C@H](Cc6ccc(O)cc6)NC(C)= O)c5)C(=O)O[C@]13C)OC |
N-acetyl-L-tyrosyl-N-[(3M)-3-(1-{4-[(3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}dodecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4H)-yl]butyl}-1H-1,2,3-triazol-4-yl)phenyl]-L-methioninamide; L-linker solithromycin conjugate |
| 539 |  UK3 |
1 | C101 H135 F N16 O25 S | InChI=1S/C101H135FN16O25S /c1-12-80-101(7)87(58(4)8 2(124)56(2)47-79(139-10)8 6(59(5)88(128)100(6,102)9 8(137)141-80)142-97-85(12 7)76(114(8)9)48-57(3)140- 97)118(99(138)143-101)44- 20-19-43-116-53-73(112-11 3-116)61-25-21-26-63(50-6 1)106-90(130)70(39-46-144 -11)108-92(132)71(49-60-3 5-37-64(120)38-36-60)110- 91(131)69(31-15-16-40-103 )109-94(134)75-32-24-45-1 17(75)96(136)74(55-119)11 1-93(133)72(51-62-52-105- 68-30-14-13-27-65(62)68)1 07-81(123)54-115(95(135)6 7-29-23-34-78(122)84(67)1 26)42-18-17-41-104-89(129 )66-28-22-33-77(121)83(66 )125/h13-14,21-23,25-30,3 3-38,50,52-53,56-59,69-72 ,74-76,79-80,85-87,97,105 ,119-122,125-127H,12,15-2 0,24,31-32,39-49,51,54-55 ,103H2,1-11H3,(H,104,129) (H,106,130)(H,107,123)(H, 108,132)(H,109,134)(H,110 ,131)(H,111,133)/t56-,57- ,58+,59-,69-,70-,71-,72-, 74-,75-,76+,79-,80-,85-,8 6-,87-,97+,100+,101-/m1/s 1; CELYJJFZBWFIMS-JTHPDSKOSA-N |
CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1) (C)F)C)OC3C(C(CC(O3)C)N(C)C)O)OC)C)C)N(C (=O)O2)CCCCn4cc(nn4)c5cccc(c5)NC(=O)C(CC SC)NC(=O)C(Cc6ccc(cc6)O)NC(=O)C(CCCCN)NC (=O)C7CCCN7C(=O)C(CO)NC(=O)C(Cc8c[nH]c9c 8cccc9)NC(=O)CN(CCCCNC(=O)c1cccc(c1O)O)C (=O)c1cccc(c1O)O)C; CC[C@@H]1[C@@]2([C@@ H]([C@H](C(=O)[C@@H](C[C@H]([C@@H]([C@H] (C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@@H]( [C@H](C[C@H](O3)C)N(C)C)O)OC)C)C)N(C(=O) O2)CCCCn4cc(nn4)c5cccc(c5)NC(=O)[C@@H](C CSC)NC(=O)[C@@H](Cc6ccc(cc6)O)NC(=O)[C@@ H](CCCCN)NC(=O)[C@H]7CCCN7C(=O)[C@@H](CO )NC(=O)[C@@H](Cc8c[nH]c9c8cccc9)NC(=O)CN (CCCCNC(=O)c1cccc(c1O)O)C(=O)c1cccc(c1O) O)C; CC[CH]1OC(=O)[C](C)(F)C(=O)[CH](C)[ CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH ](C[CH](C)C(=O)[CH](C)[CH]3N(CCCCn4cc(nn 4)c5cccc(NC(=O)[CH](CCSC)NC(=O)[CH](Cc6c cc(O)cc6)NC(=O)[CH](CCCCN)NC(=O)[CH]7CCC N7C(=O)[CH](CO)NC(=O)[CH](Cc8c[nH]c9cccc c89)NC(=O)CN(CCCCNC(=O)c%10cccc(O)c%10O) C(=O)c%11cccc(O)c%11O)c5)C(=O)O[C]13C)OC ; CC[C@H]1OC(=O)[C@@](C)(F)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@@H](C)C(=O)[C@H](C)[C@H ]3N(CCCCn4cc(nn4)c5cccc(NC(=O)[C@@H](CCS C)NC(=O)[C@@H](Cc6ccc(O)cc6)NC(=O)[C@@H] (CCCCN)NC(=O)[C@H]7CCCN7C(=O)[C@@H](CO)N C(=O)[C@@H](Cc8c[nH]c9ccccc89)NC(=O)CN(C CCCNC(=O)c%10cccc(O)c%10O)C(=O)c%11cccc( O)c%11O)c5)C(=O)O[C@]13C)OC |
(2~{R})-~{N}-[(2~{R})-6-azanyl-1-[[(2~{R})-1-[[(2~{R})-1-[[3-[1-[4-[(1~{S},2~{R},5~{S},7~{R},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-5-fluoranyl-9-methoxy-1,5,7,11,13-pentamethyl-4,6,12,16-tetrakis(oxidanylidene)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]-1,2,3-triazol-4-yl]phenyl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]-1-[(2~{R})-2-[[(2~{R})-2-[2-[[2,3-bis(oxidanyl)phenyl]carbonyl-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butyl]amino]ethanoylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidine-2-carboxamide |
| 540 |  ULR |
2 | C20 H23 F N6 O | InChI=1S/C20H23FN6O/c1-3- 14-11-26(7-6-22-14)15-4-5 -16(17(21)8-15)20(28)25-1 8-12-27-10-13(2)24-19(27) 9-23-18/h4-5,8-10,12,14,2 2H,3,6-7,11H2,1-2H3,(H,25 ,28)/t14-/m0/s1; FWJHZBXJJJTEFO-AWEZNQCLSA-N |
CC[CH]1CN(CCN1)c2ccc(c(F)c2)C(=O)Nc3cn4c c(C)nc4cn3; CC[C@H]1CN(CCN1)c2ccc(c(c2)F )C(=O)Nc3cn4cc(nc4cn3)C; CCC1CN(CCN1)c2c cc(c(c2)F)C(=O)Nc3cn4cc(nc4cn3)C; CC[C@H ]1CN(CCN1)c2ccc(c(F)c2)C(=O)Nc3cn4cc(C)n c4cn3 |
4-[(3~{S})-3-ethylpiperazin-1-yl]-2-fluoranyl-~{N}-(2-methylimidazo[1,2-a]pyrazin-6-yl)benzamide; SMN-CY |
| 541 |  UNK CHEMBL1230782 ZINC000000901351 |
3 | C4 H9 N O2 | InChI=1S/C4H9NO2/c1-2-3(5 )4(6)7/h3H,2,5H2,1H3,(H,6 ,7)/t3-/m0/s1; QWCKQJZIFLGMSD-VKHMYHEASA-N |
CCC(C(=O)O)N; CC[C@@H](C(=O)O)N; CC[C@H] (N)C(O)=O; CC[CH](N)C(O)=O; O=C(O)C(N)CC |
UNKNOWN |
| 542 |  UNL |
1 | ? | ; |
Unknown ligand | |
| 543 |  UNX |
3277 | X | ; |
* | UNKNOWN ATOM OR ION |
| 544 |  URA CHEMBL566 DB03419 ZINC000000895045 |
1 | C4 H4 N2 O2 | InChI=1S/C4H4N2O2/c7-3-1- 2-5-4(8)6-3/h1-2H,(H2,5,6 ,7,8); ISAKRJDGNUQOIC-UHFFFAOYSA-N |
O=C1NC=CC(=O)N1; O=C1C=CNC(=O)N1; C1=CNC (=O)NC1=O |
URACIL |
| 545 |  UTP CHEMBL336296 DB04005 ZINC000003861755 |
3 | C9 H15 N2 O15 P3 | InChI=1S/C9H15N2O15P3/c12 -5-1-2-11(9(15)10-5)8-7(1 4)6(13)4(24-8)3-23-28(19, 20)26-29(21,22)25-27(16,1 7)18/h1-2,4,6-8,13-14H,3H 2,(H,19,20)(H,21,22)(H,10 ,12,15)(H2,16,17,18)/t4-, 6-,7-,8-/m1/s1; PGAVKCOVUIYSFO-XVFCMESISA-N |
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@ H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)( O)O)O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O )(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)N C2=O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC( N1C(=O)NC(=O)C=C1)C(O)C2O; C1=CN(C(=O)NC 1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O) (O)O)O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H] 1CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)N 2C=CC(=O)NC2=O |
URIDINE 5'-TRIPHOSPHATE |
| 546 |  UYS CHEMBL5276282 |
1 | C16 H17 N7 O | InChI=1S/C16H17N7O/c1-23( 2)14-11(9-8-10-6-4-3-5-7- 10)20-12(13(17)21-14)15(2 4)22-16(18)19/h3-7H,1-2H3 ,(H2,17,21)(H4,18,19,22,2 4); RQKKLGFFJIDEHC-UHFFFAOYSA-N |
c1(c(N(C)C)nc(N)c(n1)C(\N=C(/N)N)=O)C#Cc 2ccccc2; CN(C)c1nc(N)c(nc1C#Cc2ccccc2)C( =O)N=C(N)N; CN(C)c1c(nc(c(n1)N)C(=O)N=C( N)N)C#Cc2ccccc2 |
3-amino-N-(diaminomethylidene)-5-(dimethylamino)-6-(phenylethynyl)pyrazine-2-carboxamide |
| 547 |  V4J |
2 | C18 H32 N2 O5 S | InChI=1S/C18H32N2O5S/c1-2 -13(21)6-5-9-24-10-11-25- 16(22)8-4-3-7-15-17-14(12 -26-15)19-18(23)20-17/h13 -15,17,21H,2-12H2,1H3,(H2 ,19,20,23)/t13-,14+,15+,1 7+/m1/s1; XPLYDBRQTYFSEO-AESZEHBQSA-N |
C(CCC(OCCOCCCC(CC)O)=O)CC1C2C(CS1)NC(N2) =O; CCC(CCCOCCOC(=O)CCCCC1C2C(CS1)NC(=O) N2)O; CC[CH](O)CCCOCCOC(=O)CCCC[CH]1SC[C H]2NC(=O)N[CH]12; CC[C@@H](O)CCCOCCOC(=O )CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12; CC[ C@H](CCCOCCOC(=O)CCCC[C@H]1[C@@H]2[C@H]( CS1)NC(=O)N2)O |
2-{[(4R)-4-hydroxyhexyl]oxy}ethyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate |
| 548 |  V5Z |
12 | C22 H25 N4 O5 | InChI=1S/C22H24N4O5/c1-26 (2,3)16-8-6-15(7-9-16)25- 20(13-23-29)24-17(22(25)2 8)10-14-11-18(30-4)21(27) 19(12-14)31-5/h6-13H,1-5H 3,(H-,23,24,27,28,29)/p+1; GYWNIEJGWAVLAZ-UHFFFAOYSA-O |
C[N+](C)(C)c1ccc(cc1)N2C(=NC(=Cc3cc(c(c( c3)OC)O)OC)C2=O)C=NO; COc1cc(cc(OC)c1O)C =C2N=C(C=NO)N(C2=O)c3ccc(cc3)[N+](C)(C)C ; COc1cc(cc(OC)c1O)\C=C\2N=C(\C=N/O)N(C\ 2=O)c3ccc(cc3)[N+](C)(C)C; C[N+](C)(C)c1 ccc(cc1)N2C(=N/C(=C\c3cc(c(c(c3)OC)O)OC) /C2=O)/C=N\O |
DMHBO+; [4-[(4Z)-4-[(3,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-[(Z)-hydroxyiminomethyl]-5-oxidanylidene-imidazol-1-yl]phenyl]-trimethyl-azanium |
| 549 |  V6D |
1 | C30 H43 N3 O4 S | InChI=1S/C30H43N3O4S/c1-2 1(14-15-33(5)6)10-11-23(3 )17-27-19-28-32-26(20-38- 28)13-12-25(31)18-30(35)3 6-24(4)16-22(2)8-7-9-29(3 4)37-27/h7-11,14,17,20,24 -25,27H,12-13,15-16,18-19 ,31H2,1-6H3/b9-7-,11-10+, 21-14+,22-8+,23-17+/t24-, 25+,27+/m0/s1; OKCOLQKYUABEJR-GFYARHHKSA-N |
C1(=CC=CC(=O)OC(Cc2scc(CCC(N)CC(=O)OC(C1 )C)n2)[C@H]=C(C)C=[C@H]C(C)=[C@H]CN(C)C) C; C[CH]1CC(=CC=CC(=O)O[CH](Cc2scc(CC[CH ](N)CC(=O)O1)n2)C=C(C)C=CC(C)=CCN(C)C)C; CC1CC(=CC=CC(=O)OC(Cc2nc(cs2)CCC(CC(=O) O1)N)C=C(C)C=CC(=CCN(C)C)C)C; C[C@H]1C\C (=C\C=C/C(=O)O[C@@H](Cc2scc(CC[C@@H](N)C C(=O)O1)n2)/C=C(C)/C=C/C(C)=C/CN(C)C)C; C[C@H]1C/C(=C/C=C\C(=O)O[C@@H](Cc2nc(cs2 )CC[C@H](CC(=O)O1)N)/C=C(\C)/C=C/C(=C/CN (C)C)/C)/C |
(3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione; des-methyl Pateamine A |
| 550 |  V6T |
6 | C22 H26 N3 O4 | InChI=1S/C22H25N3O4/c1-14 -23-18(11-15-12-19(28-5)2 1(26)20(13-15)29-6)22(27) 24(14)16-7-9-17(10-8-16)2 5(2,3)4/h7-13H,1-6H3/p+1; SMSBZPALSUJZFM-UHFFFAOYSA-O |
CC1=N/C(=C\c2cc(c(c(c2)OC)O)OC)/C(=O)N1c 3ccc(cc3)[N+](C)(C)C; CC1=NC(=Cc2cc(c(c( c2)OC)O)OC)C(=O)N1c3ccc(cc3)[N+](C)(C)C; COc1cc(cc(OC)c1O)C=C2N=C(C)N(C2=O)c3ccc (cc3)[N+](C)(C)C; COc1cc(cc(OC)c1O)/C=C/ 2N=C(C)N(C/2=O)c3ccc(cc3)[N+](C)(C)C |
DMHBI+; 5-[(3,5-dimethoxy-4-oxidanyl-phenyl)methyl]-2-methyl-3-[4-(trimethyl-$l^{4}-azanyl)phenyl]-2~{H}-imidazol-4-one |
| 551 |  V71 ZINC000584905703 |
2 | C12 H25 F N4 O5 | InChI=1S/C12H25FN4O5/c13- 6-5(2-14)21-12(7(17)9(6)1 9)22-11-4(16)1-3(15)8(18) 10(11)20/h3-12,18-20H,1-2 ,14-17H2/t3-,4+,5-,6+,7-, 8+,9+,10-,11-,12-/m1/s1; CRXNRBKQEXVRGM-RMDUJVAESA-N |
NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O )[CH]2O)[CH](N)[CH](O)[CH]1F; 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](N)[C@@H](O)[C@H]1F; C1C(C( C(C(C1N)OC2C(C(C(C(O2)CN)F)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)F)O)N)O )O)N; C1(C(C(O)C(C(CN)O1)F)N)OC2C(C(O)C( N)CC2N)O |
(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-D-galactoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-galactoside |
| 552 |  V7A CHEMBL2364632 DB12035 ZINC000072319783 |
8 | C24 H29 N3 O8 | InChI=1S/C24H29N3O8/c1-26 (2)18-13-8-11-7-12-10(9-2 7(3)35-4)5-6-14(28)16(12) 19(29)15(11)21(31)24(13,3 4)22(32)17(20(18)30)23(25 )33/h5-6,11,13,18,28,30-3 1,34H,7-9H2,1-4H3,(H2,25, 33)/t11-,13-,18-,24-/m0/s 1; PQJQFLNBMSCUSH-SBAJWEJLSA-N |
CN(C)C1C2CC3Cc4c(ccc(c4C(=O)C3=C(C2(C(=O )C(=C1O)C(=O)N)O)O)O)CN(C)OC; CON(C)Cc1c cc(O)c2C(=O)C3=C(O)[C]4(O)[CH](C[CH]3Cc1 2)[CH](N(C)C)C(=C(C(N)=O)C4=O)O; c1(ccc( O)c2c1CC3C(C2=O)=C(O)C4(C(C3)C(C(=C(C4=O )C(N)=O)O)N(C)C)O)CN(C)OC; CN(C)[C@H]1[C @@H]2C[C@@H]3Cc4c(ccc(c4C(=O)C3=C([C@@]2 (C(=O)C(=C1O)C(=O)N)O)O)O)CN(C)OC; CON(C )Cc1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H]( C[C@@H]3Cc12)[C@H](N(C)C)C(=C(C(N)=O)C4= O)O |
Sarecycline |
| 553 |  V8A CHEMBL257142 ZINC000095607768 |
4 | C42 H60 N8 O8 | InChI=1S/C42H60N8O8/c51-3 9-31-29-33(43-5-1-7-45-13 -21-55-22-14-45)37-35-32( 40(52)49(41(37)53)11-3-9- 47-17-25-57-26-18-47)30-3 4(44-6-2-8-46-15-23-56-24 -16-46)38(36(31)35)42(54) 50(39)12-4-10-48-19-27-58 -28-20-48/h29-30,43-44H,1 -28H2; PBXBULWQEKJFOX-UHFFFAOYSA-N |
c1c2c3c4c(cc(c3C(=O)N(C2=O)CCCN5CCOCC5)N CCCN6CCOCC6)C(=O)N(C(=O)c4c1NCCCN7CCOCC7 )CCCN8CCOCC8; O=C1N(CCCN2CCOCC2)C(=O)c3c (NCCCN4CCOCC4)cc5C(=O)N(CCCN6CCOCC6)C(=O )c7c(NCCCN8CCOCC8)cc1c3c57; C(CCN1CCOCC1 )N2C(=O)c7c6c(C2=O)cc(NCCCN3CCOCC3)c5C(= O)N(CCCN4CCOCC4)C(c(c56)cc7NCCCN8CCOCC8) =O |
2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone |
| 554 |  V8C |
3 | C25 H23 N3 O4 | InChI=1S/C25H23N3O4/c1-27 (2)15-6-9-18-21(12-15)32- 22-13-16(28(3)4)7-10-19(2 2)23(18)17-8-5-14(24(26)2 9)11-20(17)25(30)31/h5-13 H,1-4H3,(H2-,26,29,30,31); TZKHAYIVKGBSEZ-UHFFFAOYSA-N |
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(cc4C([ O-])=O)C(N)=O)=[N+](C)C)c1; CN(C)c1ccc2c (c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C( =O)[O-])C(=O)N |
5-aminocarbonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]benzoate |
| 555 |  VAL CHEMBL43068 DB00161 ZINC000000895099 |
4 | C5 H11 N O2 | InChI=1S/C5H11NO2/c1-3(2) 4(6)5(7)8/h3-4H,6H2,1-2H3 ,(H,7,8)/t4-/m0/s1; KZSNJWFQEVHDMF-BYPYZUCNSA-N |
O=C(O)C(N)C(C)C; CC(C)C(C(=O)O)N; CC(C)[ C@@H](C(=O)O)N; CC(C)[C@H](N)C(O)=O; CC( C)[CH](N)C(O)=O |
VALINE |
| 556 |  VIB CHEMBL1547 DB00152 ZINC000000049153 |
2 | C12 H17 N4 O S | InChI=1S/C12H17N4OS/c1-8- 11(3-4-17)18-7-16(8)6-10- 5-14-9(2)15-12(10)13/h5,7 ,17H,3-4,6H2,1-2H3,(H2,13 ,14,15)/q+1; JZRWCGZRTZMZEH-UHFFFAOYSA-N |
n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N; Cc1nc c(C[n+]2csc(CCO)c2C)c(N)n1; Cc1c(sc[n+]1 Cc2cnc(nc2N)C)CCO |
3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM; THIAMIN; VITAMIN B1 |
| 557 |  VIF CHEMBL4455473 |
4 | C28 H38 F N3 O6 | InChI=1S/C28H38FN3O6/c1-1 7(2)26-19(4)9-10-24(34)30 -11-5-7-18(3)13-21(33)14- 20(29)15-25-31-22(16-37-2 5)27(35)32-12-6-8-23(32)2 8(36)38-26/h5,7,9-10,13,1 6-17,19-21,23,26,33H,6,8, 11-12,14-15H2,1-4H3,(H,30 ,34)/b7-5+,10-9+,18-13+/t 19-,20-,21-,23-,26-/m1/s1; DFSJQGCLWZVMOD-IQIMCDJDSA-N |
CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C [C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)\C=C \[C@H]1C)n3; O=C2N1CCCC1C(=O)OC(C(C=CC(= O)NCC=CC(=CC(O)CC(F)Cc3nc2co3)C)C)C(C)C; CC1C=CC(=O)NCC=CC(=CC(CC(Cc2nc(co2)C(=O )N3CCCC3C(=O)OC1C(C)C)F)O)C; C[C@@H]1/C= C/C(=O)NC/C=C/C(=C/[C@H](C[C@H](Cc2nc(co 2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1C(C)C)F) O)/C; CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3c oc(C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[C H]1C)n3 |
Flopristin |
| 558 |  VIR CHEMBL1236670 DB01669 |
5 | C28 H35 N3 O7 | InChI=1S/C28H35N3O7/c1-17 (2)26-19(4)9-10-24(34)29- 11-5-7-18(3)13-20(32)14-2 1(33)15-25-30-22(16-37-25 )27(35)31-12-6-8-23(31)28 (36)38-26/h5,7-10,13,16-1 7,19-20,26,32H,6,11-12,14 -15H2,1-4H3,(H,29,34)/b7- 5+,10-9+,18-13+/t19-,20-, 26-/m1/s1; DAIKHDNSXMZDCU-FQTGFAPKSA-N |
CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C( =O)N3CCC=C3C(=O)OC1C(C)C)O)C; CC(C)[CH]1 OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[CH](O)C =C(C)C=CCNC(=O)C=C[CH]1C)n3; CC(C)[C@H]1 OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)C[C@H](O) \C=C(C)\C=C\CNC(=O)\C=C\[C@H]1C)n3; C[C@ @H]1\C=C\C(=O)NC\C=C\C(=C\[C@H](CC(=O)Cc 2nc(co2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C) O)\C; O=C2N1C(=CCC1)C(=O)OC(C(C=CC(=O)NC C=CC(=CC(O)CC(=O)Cc3nc2co3)C)C)C(C)C |
VIRGINIAMYCIN M1 |
| 559 |  VK0 |
6 | C26 H23 N2 O S | InChI=1S/C26H23N2OS/c1-27 -15-14-20(17-26-28(2)24-6 -4-5-7-25(24)30-26)22-16- 19(10-13-23(22)27)18-8-11 -21(29-3)12-9-18/h4-17H,1 -3H3/q+1; STDKZFOWAXBTNR-UHFFFAOYSA-N |
COc1ccc(cc1)c2ccc3N(C)C=CC(=C\c4sc5ccccc 5[n+]4C)/c3c2; COc1ccc(cc1)c1ccc2c(c1)C( \C=CN2C)=C\c1sc2ccccc2[n+]1C; C[n+]1c2cc ccc2sc1/C=C/3\C=CN(c4c3cc(cc4)c5ccc(cc5) OC)C; C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cc(c c4)c5ccc(cc5)OC)C; COc1ccc(cc1)c2ccc3N(C )C=CC(=Cc4sc5ccccc5[n+]4C)c3c2 |
2-[(~{E})-[6-(4-methoxyphenyl)-1-methyl-quinolin-4-ylidene]methyl]-3-methyl-1,3-benzothiazole |
| 560 |  VKI |
1 | C45 H55 N6 O7 S2 | InChI=1S/C45H54N6O7S2/c1- 50-20-17-33(35-27-32(13-1 6-37(35)50)31-11-14-34(55 -2)15-12-31)28-43-51(38-7 -3-4-8-39(38)60-43)29-42( 53)47-19-22-57-24-26-58-2 5-23-56-21-18-46-41(52)10 -6-5-9-40-44-36(30-59-40) 48-45(54)49-44/h3-4,7-8,1 1-17,20,27-28,36,40,44H,5 -6,9-10,18-19,21-26,29-30 H2,1-2H3,(H3-,46,47,48,49 ,52,53,54)/p+1; WHIFPTXUSZXQNM-UHFFFAOYSA-O |
COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc 5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCCC6SCC7 NC(=O)NC67)\c3c2; COc1ccc(cc1)c2ccc3N(C) C=CC(=Cc4sc5ccccc5[n+]4CC(=O)NCCOCCOCCOC CNC(=O)CCCCC6SCC7NC(=O)NC67)c3c2; CN1C=C C(=Cc2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCC NC(=O)CCCCC4C5C(CS4)NC(=O)N5)c6c1ccc(c6) c7ccc(cc7)OC; CN1C=C/C(=C\c2[n+](c3ccccc 3s2)CC(=O)NCCOCCOCCOCCNC(=O)CCCCC4C5C(CS 4)NC(=O)N5)/c6c1ccc(c6)c7ccc(cc7)OC; O=C 1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n+]3c 4ccccc4sc3/C=C3\C=CN(C)c4ccc(cc43)c3ccc( OC)cc3)SCC2N1 |
3-[2,16-dioxo-20-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-6,9,12-trioxa-3,15-diazaicosan-1-yl]-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium |
| 561 |  VLR |
3 | C45 H55 N6 O7 S2 | InChI=1S/C45H54N6O7S2/c1- 50-20-17-33(35-27-32(13-1 6-37(35)50)31-11-14-34(55 -2)15-12-31)28-43-51(38-7 -3-4-8-39(38)60-43)29-42( 53)47-19-22-57-24-26-58-2 5-23-56-21-18-46-41(52)10 -6-5-9-40-44-36(30-59-40) 48-45(54)49-44/h3-4,7-8,1 1-17,20,27-28,36,40,44H,5 -6,9-10,18-19,21-26,29-30 H2,1-2H3,(H3-,46,47,48,49 ,52,53,54)/p+1/t36-,40-,4 4+/m1/s1; WHIFPTXUSZXQNM-FPNRCKICSA-O |
COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc 5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]6 SC[C@H]7NC(=O)N[C@H]67)\c3c2; CN1C=CC(=C c2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCCNC(= O)CCCCC4C5C(CS4)NC(=O)N5)c6c1ccc(c6)c7cc c(cc7)OC; CN1C=CC(=Cc2[n+](c3ccccc3s2)CC (=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4[C@@H]5 [C@@H](CS4)NC(=O)N5)c6c1ccc(c6)c7ccc(cc7 )OC; O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O )C[n+]3c4ccccc4sc3/C=C3\C=CN(C)c4ccc(cc4 3)c3ccc(OC)cc3)SCC2N1; COc1ccc(cc1)c2ccc 3N(C)C=CC(=Cc4sc5ccccc5[n+]4CC(=O)NCCOCC OCCOCCNC(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]6 7)c3c2 |
3-{2,16-dioxo-20-[(3aS,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium |
| 562 |  VTE |
4 | C22 H22 N2 O6 | InChI=1S/C22H22N2O6/c25-1 6-10-15(11-17(26)21(16)28 )20(27)19-12-14-9-13(3-4- 18(14)30-19)22(29)23-5-8- 24-6-1-2-7-24/h3-4,9-12,2 5-26,28H,1-2,5-8H2,(H,23, 29); FQUBMOYVKLVEKR-UHFFFAOYSA-N |
c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4c c(c(c(c4)O)O)O; Oc1cc(cc(O)c1O)C(=O)c2oc 3ccc(cc3c2)C(=O)NCCN4CCCC4 |
~{N}-(2-pyrrolidin-1-ylethyl)-2-[3,4,5-tris(oxidanyl)phenyl]carbonyl-1-benzofuran-5-carboxamide |
| 563 |  VTR |
4 | C22 H20 Br2 N2 O6 | InChI=1S/C22H20Br2N2O6/c2 3-16-15(17(24)20(29)21(30 )19(16)28)18(27)14-10-12- 9-11(3-4-13(12)32-14)22(3 1)25-5-8-26-6-1-2-7-26/h3 -4,9-10,28-30H,1-2,5-8H2, (H,25,31); IZFDDCJWJDARBQ-UHFFFAOYSA-N |
c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4c (c(c(c(c4Br)O)O)O)Br; Oc1c(O)c(Br)c(c(Br )c1O)C(=O)c2oc3ccc(cc3c2)C(=O)NCCN4CCCC4 |
2-[2,6-bis(bromanyl)-3,4,5-tris(oxidanyl)phenyl]carbonyl-~{N}-(2-pyrrolidin-1-ylethyl)-1-benzofuran-5-carboxamide |
| 564 |  W6F |
3 | C39 H51 N6 O6 S2 | InChI=1S/C39H50N6O6S2/c1- 27-11-12-29-28(13-16-44(2 )32(29)23-27)24-37-45(31- 7-3-4-8-33(31)53-37)25-36 (47)41-15-18-50-20-22-51- 21-19-49-17-14-40-35(46)1 0-6-5-9-34-38-30(26-52-34 )42-39(48)43-38/h3-4,7-8, 11-13,16,23-24,30,34,38H, 5-6,9-10,14-15,17-22,25-2 6H2,1-2H3,(H3-,40,41,42,4 3,46,47,48)/p+1/t30-,34-, 38?/m0/s1; OPDJCBUXWAHTAM-PJXAABHXSA-O |
Cc1ccc2c(c1)N(C=CC2=Cc3[n+](c4ccccc4s3)C C(=O)NCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC( =O)N6)C; Cc1ccc\2c(c1)N(C=C/C2=C\c3[n+]( c4ccccc4s3)CC(=O)NCCOCCOCCOCCNC(=O)CCCC[ C@H]5[C@@H]6[C@H](CS5)NC(=O)N6)C; CN1C=C C(=Cc2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC (=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c6ccc( C)cc16; O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC (=O)C[n+]3c4ccccc4sc3/C=C3\C=CN(C)c4cc(C )ccc43)SCC2N1; CN1C=CC(=C\c2sc3ccccc3[n+ ]2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[ C@@H]5NC(=O)N[C@H]45)/c6ccc(C)cc16 |
2-[(E)-(1,7-dimethylquinolin-4(1H)-ylidene)methyl]-3-{2,16-dioxo-20-[(3aR,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium |
| 565 |  WC9 |
6 | C25 H42 N2 O6 S | InChI=1S/C25H42N2O6S/c1-1 3(2)10-15-7-8-32-22-16(11 -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)33-2 5/h4,6,13-23,25-26,28-30H ,5,7-12H2,1-3H3,(H,27,31) /b6-4-/t14-,15+,16+,17-,1 8+,19+,20-,21-,22-,23-,25 -/m1/s1; GMONVEGLHZWYNO-JBYNEVPESA-N |
CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH ]3[CH](C)C=CCCS[CH]4O[CH]3[CH](O)[CH](O) [CH]4O)C1; CC1C=CCCSC2C(C(C(C(C1NC(=O)C3 C4C(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/CCS[C@H]4O[C@H]3[C@H](O )[C@H](O)[C@H]4O)C1; C[C@@H]1/C=C\CCS[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)CC1CC2CNC(C2OCC1)C (=O)NC1C2OC(SCCC=CC1C)C(O)C(O)C2O |
(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-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name) |
| 566 |  WCP |
2 | C26 H26 F N5 O5 | InChI=1S/C26H26FN5O5/c27- 16-10-28-17-2-4-20(34)32- 13-26(35,21(16)22(17)32)1 2-25-7-5-24(6-8-25,14-37- 25)29-9-15-1-3-18-23(30-1 5)31-19(33)11-36-18/h1-4, 10,29,35H,5-9,11-14H2,(H, 30,31,33)/t24-,25-,26-/m0 /s1; XTHQMKOHGLBSON-GSDHBNRESA-N |
c1cc2c(nc1CNC34CCC(CC3)(OC4)C[C@@]5(CN6c 7c5c(cnc7C=CC6=O)F)O)NC(=O)CO2; O[C@]1(C N2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC4)(CO5 )NCc6ccc7OCC(=O)Nc7n6; O=C5C=Cc7ncc(c6C( O)(CC21OCC(CC1)(CC2)NCc4nc3NC(=O)COc3cc4 )CN5c67)F; c1cc2c(nc1CNC34CCC(CC3)(OC4)C C5(CN6c7c5c(cnc7C=CC6=O)F)O)NC(=O)CO2; O [C]1(CN2C(=O)C=Cc3ncc(F)c1c23)CC45CCC(CC 4)(CO5)NCc6ccc7OCC(=O)Nc7n6 |
(4R)-3-fluoro-4-hydroxy-4-{[(1r,4R)-4-{[(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)methyl]amino}-2-oxabicyclo[2.2.2]oct-1-yl]methyl}-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one |
| 567 |  WDP |
2 | C61 H102 N4 O20 S | InChI=1S/C61H102N4O20S/c1 -32(2)25-45(66)81-51-39(9 )50(34(4)30-77-58-54(75-1 8)53(74-17)47(67)42(12)80 -58)83-56(70)41(11)52(82- 46-26-35(5)65(16)29-37(7) 78-46)38(8)49(84-57-48(68 )44(64-76-19)27-36(6)79-5 7)33(3)28-61(15,55(69)40( 51)10)85-59(71)63-60(13,1 4)31-62-86(72,73)43-23-21 -20-22-24-43/h20-24,32-42 ,46-54,57-58,62,67-68H,25 -31H2,1-19H3,(H,63,71)/b6 4-44+/t33-,34-,35+,36+,37 -,38+,39-,40+,41+,42+,46- ,47+,48+,49-,50+,51+,52-, 53+,54+,57-,58+,61-/m0/s1; IXJRUHKGLMWLLP-XMRFQGNKSA-N |
CON=C1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C) (OC(=O)NC(C)(C)CN[S](=O)(=O)c3ccccc3)C(= O)[CH](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](O C(=O)[CH](C)[CH](O[CH]4C[CH](C)N(C)C[CH] (C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH]( O)[CH](OC)[CH]5OC)[CH]1O; CO\N=C1/C[C@@H ](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(OC( =O)NC(C)(C)CN[S](=O)(=O)c3ccccc3)C(=O)[C @H](C)[C@H](OC(=O)CC(C)C)[C@@H](C)[C@H]( OC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@H](C)N( C)C[C@H](C)O4)[C@@H]2C)[C@@H](C)CO[C@@H] 5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5OC)[C @@H]1O; CC1CC(OC(CN1C)C)OC2C(C(C(CC(C(=O )C(C(C(C(OC(=O)C2C)C(C)COC3C(C(C(C(O3)C) O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O)NC(C)( C)CNS(=O)(=O)c4ccccc4)C)OC5C(C(=NOC)CC(O 5)C)O)C; C[C@@H]1C[C@@H](O[C@H](CN1C)C)O [C@H]2[C@@H]([C@H]([C@H](C[C@](C(=O)[C@@ H]([C@@H]([C@H]([C@H](OC(=O)[C@@H]2C)[C@ @H](C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H] (O3)C)O)OC)OC)C)OC(=O)CC(C)C)C)(C)OC(=O) NC(C)(C)CNS(=O)(=O)c4ccccc4)C)O[C@H]5[C@ @H](C(=NOC)C[C@H](O5)C)O)C; CC3C(OC1C(C( /CC(C)O1)=N/OC)O)C(C(C(C(=O)OC(C(C(C(C(C (C)(OC(=O)NC(C)(CNS(c2ccccc2)(=O)=O)C)C3 )=O)C)OC(=O)CC(C)C)C)C(C)COC4C(C(C(C(C)O 4)O)OC)OC)C)OC5OC(CN(C(C5)C)C)C)C |
Sequanamycin 9 |
| 568 |  WIN CHEMBL509895 ZINC000030726685 |
1 | C28 H36 O11 | InChI=1S/C28H36O11/c1-11( 2)12(3)7-17(30)39-20-22-2 7-10-37-28(22,25(35)36-6) 23(33)19(32)21(27)26(5)9- 15(29)18(31)13(4)14(26)8- 16(27)38-24(20)34/h7,11,1 4,16,19-23,31-33H,8-10H2, 1-6H3/b12-7+/t14-,16+,19+ ,20+,21+,22+,23-,26-,27+, 28-/m0/s1; IRQXZTBHNKVIRL-GOTQHHPNSA-N |
COC(=O)[C]12OC[C]34[CH](C[CH]5C(=C(O)C(= O)C[C]5(C)[CH]3[CH](O)[CH]1O)C)OC(=O)[CH ](OC(=O)C=C(C)C(C)C)[CH]24; CC1=C(C(=O)C C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C (C)C(C)C)(OC5)C(=O)OC)O)O)C)O; COC(=O)[C @@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O) C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O )[C@H](OC(=O)\C=C(C)\C(C)C)[C@@H]24; O=C (OC)C15OCC24C1C(OC(=O)\C=C(/C)C(C)C)C(=O )OC2CC3C(=C(O)C(=O)CC3(C)C4C(O)C5O)C; CC 1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@ H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O 3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O) C)O |
methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate; Bruceantin; Picras-3-en-21-oic acid; (11beta,12alpha,15beta)-15-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester |
| 569 |  WV3 |
1 | 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); YPHMISFOHDHNIV-UHFFFAOYSA-N |
C[C@@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O) CC2CC(=O)NC(=O)C2; O=C1CC(CC(O)C2CC(C)CC (C)C2=O)CC(=O)N1; C[C@@H]1C[C@@H](C(=O)[ C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C; C C1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C; C[CH]1C[CH](C)C(=O)[CH](C1)[CH](O)CC2CC( =O)NC(=O)C2 |
4-{(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione |
| 570 |  WZW |
4 | C23 H30 N13 O13 P2 | InChI=1S/C23H30N13O13P2/c 24-16-10-17(28-5-27-16)33 (6-29-10)20-14(39)12(37)8 (48-20)3-46-50(42,43)35-1 -2-36(23(35)26)51(44,45)4 7-4-9-13(38)15(40)21(49-9 )34-7-30-11-18(34)31-22(2 5)32-19(11)41/h1-2,5-9,12 -15,20-21,37-40H,3-4,26H2 ,(H,42,43)(H,44,45)(H2,24 ,27,28)(H3,25,31,32,41)/t 8-,9-,12-,13-,14-,15-,20- ,21-/m1/s1; UTMQQHPBLGAUQK-NAGRZYTCSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)([N] 4=C(N(C=C4)P(=O)(O)OCC5C(C(C(O5)n6cnc7c6 N=C(NC7=O)N)O)O)N)O)O)O)N; c1nc(c2c(n1)n (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O )([N]4=C(N(C=C4)P(=O)(O)OC[C@@H]5[C@H]([ C@H]([C@@H](O5)n6cnc7c6N=C(NC7=O)N)O)O)N )O)O)O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH ](CO[P](O)(=O)n4cc[n](c4N)[P](O)(=O)OC[C H]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67) [CH](O)[CH]3O; NC1=Nc2n(cnc2C(=O)N1)[C@@ H]3O[C@H](CO[P](O)(=O)n4cc[n](c4N)[P](O) (=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cn c7c(N)ncnc67)[C@@H](O)[C@H]3O |
[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[2-azanyl-3-[[(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]imidazol-1-yl]phosphinic acid |
| 571 |  X1K |
2 | C20 H31 N O4 | InChI=1S/C20H31NO4/c1-11- 13(9-15(23)12-8-17(24)21- 18(12)25)20(4)7-5-6-19(2, 3)16(20)10-14(11)22/h12-1 6,22-23H,1,5-10H2,2-4H3,( H,21,24,25)/t12-,13+,14+, 15+,16+,20-/m1/s1; PPQGMYUYEYHPEL-ZVZFHZCBSA-N |
CC1(CCCC2(C1CC(C(=C)C2CC(C3CC(=O)NC3=O)O )O)C)C; CC1(C)CCC[C]2(C)[CH](C[CH](O)[CH ]3CC(=O)NC3=O)C(=C)[CH](O)C[CH]12; CC1(C )CCC[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O) NC3=O)C(=C)[C@@H](O)C[C@@H]12; C[C@]12CC CC([C@@H]1C[C@@H](C(=C)[C@@H]2C[C@@H]([C @H]3CC(=O)NC3=O)O)O)(C)C |
(3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione |
| 572 |  X5R |
2 | C15 H12 F2 N2 O4 | InChI=1S/C15H12F2N2O4/c1- 19-12(3-4-13(20)23-2)18-1 1(15(19)22)7-8-5-9(16)14( 21)10(17)6-8/h3-7,21H,1-2 H3/b4-3+,11-7-; LXQQJPJEYBZZSO-ZDVGJPJSSA-N |
CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C= C/C(=O)OC; O=C1C(=C\c2cc(F)c(O)c(F)c2)\N =C(/C=C/C(=O)OC)N1C; COC(=O)\C=C\C1=NC(= C\c2cc(F)c(O)c(F)c2)/C(=O)N1C; COC(=O)C= CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1C; CN1 C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=CC(=O)O C |
methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate |
| 573 |  XAN CHEMBL1424 DB02134 ZINC000013517187 |
7 | C5 H4 N4 O2 | InChI=1S/C5H4N4O2/c10-4-2 -3(7-1-6-2)8-5(11)9-4/h1H ,(H3,6,7,8,9,10,11); LRFVTYWOQMYALW-UHFFFAOYSA-N |
O=C1NC(=O)c2nc[nH]c2N1; c1[nH]c2c(n1)C(= O)NC(=O)N2; O=C2c1ncnc1NC(=O)N2 |
XANTHINE |
| 574 |  XBI |
2 | C21 H33 N O4 | InChI=1S/C21H33NO4/c1-11- 9-20(3,4)17-8-15(23)12(2) 14(21(17,5)10-11)7-16(24) 13-6-18(25)22-19(13)26/h1 1,13-17,23-24H,2,6-10H2,1 ,3-5H3,(H,22,25,26)/t11-, 13+,14-,15-,16-,17-,21+/m 0/s1; QJMIOMDKNQXZMN-LYGYNGHHSA-N |
C[C@@H]1C[C@]2([C@@H](C[C@@H](C(=C)[C@@H ]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O)C(C1)(C) C)C; CC1CC(C2CC(C(=C)C(C2(C1)C)CC(C3CC(= O)NC3=O)O)O)(C)C; C[C@H]1CC(C)(C)[C@@H]2 C[C@H](O)C(=C)[C@H](C[C@H](O)[C@H]3CC(=O )NC3=O)[C@@]2(C)C1; C[CH]1CC(C)(C)[CH]2C [CH](O)C(=C)[CH](C[CH](O)[CH]3CC(=O)NC3= O)[C]2(C)C1 |
(3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},7~{S},8~{a}~{S})-5,5,7,8~{a}-tetramethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione |
| 575 |  XXX CHEMBL427409 DB04808 ZINC000004095654 |
8 | C12 H26 N4 O6 | InChI=1S/C12H26N4O6/c13-2 -5-8(18)9(19)6(16)12(21-5 )22-11-4(15)1-3(14)7(17)1 0(11)20/h3-12,17-20H,1-2, 13-16H2/t3-,4+,5-,6-,7+,8 -,9-,10-,11-,12-/m1/s1; SYJXFKPQNSDJLI-HKEUSBCWSA-N |
NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O )[CH]2O)[CH](N)[CH](O)[CH]1O; C1C(C(C(C( C1N)OC2C(C(C(C(O2)CN)O)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](N)[C@@H](O)[C@@H]1O; O (C1C(O)C(O)C(N)CC1N)C2OC(C(O)C(O)C2N)CN; 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)O)N |
(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside; (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL; NEOMYCIN A; NEAMINE; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-D-glucoside; (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-glucoside |
| 576 |  Y53 |
2 | C22 H27 N5 O2 | InChI=1S/C22H27N5O2/c1-21 (2)10-16(11-22(3,4)27-21) 29-20-8-7-18(25-26-20)17- 6-5-14(9-19(17)28)15-12-2 3-24-13-15/h5-9,12-13,16, 27-28H,10-11H2,1-4H3,(H,2 3,24); STWTUEAWRAIWJG-UHFFFAOYSA-N |
CC1(CC(CC(N1)(C)C)Oc2ccc(nn2)c3ccc(cc3O) c4c[nH]nc4)C; CC1(C)CC(CC(C)(C)N1)Oc2ccc (nn2)c3ccc(cc3O)c4c[nH]nc4 |
Branaplam; 5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol |
| 577 |  Y59 |
2 | C22 H24 N7 O | InChI=1S/C22H24N7O/c1-14- 9-18(26-29-11-15(2)24-21( 14)29)17-10-20(30)28-12-1 6(3-4-19(28)25-17)27-8-7- 23-22(13-27)5-6-22/h3-4,9 -12,23H,5-8,13H2,1-2H3,(H ,25,30); WUBACWPUEMOWBL-UHFFFAOYSA-N |
Cc1cc(nn2c1nc(c2)C)C3=CC(=O)[N]4=C(N3)C= CC(=C4)N5CCNC6(C5)CC6; Cc1cn2nc(cc(C)c2n 1)C3=CC(=O)[n]4cc(ccc4N3)N5CCNC6(CC6)C5 |
7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1~{H}-pyrido[1,2-a]pyrimidin-4-one |
| 578 |  Y7K |
2 | C22 H41 N3 O8 | InChI=1S/C22H41N3O8/c1-12 -10-21(28,11-25-7-4-13-5- 8-30-9-6-13)22(29)20(31-1 2)32-19-17(27)14(23-2)16( 26)15(24-3)18(19)33-22/h1 2-20,23-29H,4-11H2,1-3H3/ t12-,14-,15+,16+,17+,18-, 19-,20+,21-,22-/m1/s1; LKCDGONKFJKONL-WUYRLSBSSA-N |
C[C@@H]1C[C@]([C@]2([C@@H](O1)O[C@@H]3[C @H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)N C)O)O)(CNCCC4CCOCC4)O; CN[C@@H]1[C@H](O) [C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C) C[C@@]3(O)CNCCC4CCOCC4)O[C@@H]2[C@H]1O; CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH]( O[CH](C)C[C]3(O)CNCCC4CCOCC4)O[CH]2[CH]1 O; CC1OC2OC3C(OC2(O)C(O)(CNCCC2CCOCC2)C1 )C(NC)C(O)C(NC)C3O; CC1CC(C2(C(O1)OC3C(C (C(C(C3O2)NC)O)NC)O)O)(CNCCC4CCOCC4)O |
(2R,4R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)-4-({[2-(oxan-4-yl)ethyl]amino}methyl)octahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4a,7,9(10aH)-tetrol |
| 579 |  YAT |
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-/m0/s1; AUVVAXYIELKVAI-CKBKHPSWSA-N |
CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[ C@@H]4c5cc(c(cc5CCN4)OC)OC)OC)OC; CC[C@H ]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[ C@H]4NCCc5cc(OC)c(OC)cc45; CCC1CN2CCc3cc (c(cc3C2CC1CC4c5cc(c(cc5CCN4)OC)OC)OC)OC ; CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH] 1C[CH]4NCCc5cc(OC)c(OC)cc45; COc1cc2CCNC (CC3CC4c5cc(OC)c(OC)cc5CCN4CC3CC)c2cc1OC |
emetine; (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine |
| 580 |  YB3 |
2 | C21 H21 F N6 | InChI=1S/C21H21FN6/c1-14- 12-28-13-16(10-18(22)21(2 8)24-14)20-23-11-15-9-17( 3-4-19(15)25-20)27-7-5-26 (2)6-8-27/h3-4,9-13H,5-8H 2,1-2H3; BAUHPLMKUXWNJQ-UHFFFAOYSA-N |
CN1CCN(CC1)c2ccc3nc(ncc3c2)c4cn5cc(C)nc5 c(F)c4; Cc1cn2cc(cc(c2n1)F)c3ncc4cc(ccc4 n3)N5CCN(CC5)C |
2-(8-fluoranyl-2-methyl-imidazo[1,2-a]pyridin-6-yl)-6-(4-methylpiperazin-1-yl)quinazoline |
| 581 |  YMZ CHEMBL411329 ZINC000000897089 |
2 | C17 H16 F6 N2 O | InChI=1S/C17H16F6N2O/c18- 16(19,20)11-5-3-4-9-10(15 (26)12-6-1-2-7-24-12)8-13 (17(21,22)23)25-14(9)11/h 3-5,8,12,15,24,26H,1-2,6- 7H2/t12-,15+/m0/s1; XEEQGYMUWCZPDN-SWLSCSKDSA-N |
c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3 CCCCN3)O; c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F )(F)F)[C@H]([C@@H]3CCCCN3)O; O[CH]([CH]1 CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F; O[C@@H]([C@@H]1CCCCN1)c2cc(nc3c2cccc3C( F)(F)F)C(F)(F)F |
(11R,12S)- Mefloquine |
| 582 |  YO3 |
2 | C21 H19 N2 O | InChI=1S/C21H19N2O/c1-22- 15-14-16(17-9-3-4-10-18(1 7)22)8-7-13-21-23(2)19-11 -5-6-12-20(19)24-21/h3-15 H,1-2H3/q+1; VHMUTYCKXYROKA-UHFFFAOYSA-N |
C[n+]1c2ccccc2oc1C=CC=C3C=CN(c4c3cccc4)C ; CN1C=C\C(=C/C=C/c2oc3ccccc3[n+]2C)c4cc ccc14; C[n+]1c2ccccc2oc1/C=C/C=C/3\C=CN( c4c3cccc4)C; CN1C=CC(=CC=Cc2oc3ccccc3[n+ ]2C)c4ccccc14; CN2C=CC(c1c2cccc1)=[C@H][ C@H]=[C@H]c3[n+](c4c(o3)cccc4)C |
YO3-biotin; 3-methyl-2-[(1E,3E)-3-(1-methylquinolin-4(1H)-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium |
| 583 |  YQM CHEMBL4597183 ZINC000200151468 |
10 | C27 H31 F N4 O8 | InChI=1S/C27H31FN4O8/c1-3 1(2)20-13-8-11-7-12-14(28 )9-15(30-16(33)10-32-5-3- 4-6-32)21(34)18(12)22(35) 17(11)24(37)27(13,40)25(3 8)19(23(20)36)26(29)39/h9 ,11,13,20,34-35,38,40H,3- 8,10H2,1-2H3,(H2,29,39)(H ,30,33)/t11-,13-,20-,27-/ m0/s1; AKLMFDDQCHURPW-ISIOAQNYSA-N |
CN(C)[CH]1[CH]2C[CH]3Cc4c(F)cc(NC(=O)CN5 CCCC5)c(O)c4C(=C3C(=O)[C]2(O)C(=C(C(N)=O )C1=O)O)O; O=C(Nc1cc(F)c2CC3CC4C(N(C)C)C (=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O)c2c1O )CN1CCCC1; CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4 c(F)cc(NC(=O)CN5CCCC5)c(O)c4C(=C3C(=O)[C @]2(O)C(=C(C(N)=O)C1=O)O)O; CN(C)[C@H]1[ C@@H]2C[C@@H]3Cc4c(cc(c(c4C(=C3C(=O)[C@@ ]2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCC C5)F; CN(C)C1C2CC3Cc4c(cc(c(c4C(=C3C(=O) C2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCC C5)F |
Eravacycline |
| 584 |  YRW ZINC000030678199 |
1 | C6 H7 N3 O | InChI=1S/C6H7N3O/c7-5-3-9 -2-1-4(5)6(8)10/h1-3H,7H2 ,(H2,8,10); MRZUGOPPUMNHGA-UHFFFAOYSA-N |
c1cncc(c1C(=O)N)N; NC(=O)c1ccncc1N; O=C( N)c1ccncc1N |
3-aminopyridine-4-carboxamide |
| 585 |  YXM |
2 | C32 H35 N2 O5 P | InChI=1S/C32H35N2O5P/c35- 24-30(32(37)25-19-21-26(2 2-20-25)34(38)39)33-31(36 )18-10-11-23-40(27-12-4-1 -5-13-27,28-14-6-2-7-15-2 8)29-16-8-3-9-17-29/h1-9, 12-17,19-22,30,32,35,37,4 0H,10-11,18,23-24H2,(H,33 ,36)/t30-,32-/m1/s1; QTBIPHCDEMVXOU-XLJNKUFUSA-N |
OC[CH](NC(=O)CCCC[PH](c1ccccc1)(c2ccccc2 )c3ccccc3)[CH](O)c4ccc(cc4)[N+]([O-])=O; c1ccc(cc1)P(CCCCC(=O)N[C@H](CO)[C@@H](c 2ccc(cc2)[N+](=O)[O-])O)(c3ccccc3)c4cccc c4; [O-][N+](=O)c1ccc(cc1)C(O)C(CO)NC(=O )CCCCP(c1ccccc1)(c1ccccc1)c1ccccc1; c1cc c(cc1)P(CCCCC(=O)NC(CO)C(c2ccc(cc2)[N+]( =O)[O-])O)(c3ccccc3)c4ccccc4; OC[C@@H](N C(=O)CCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc 3)[C@H](O)c4ccc(cc4)[N+]([O-])=O |
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide |
| 586 |  Z2V |
1 | C22 H28 N2 O5 | InChI=1S/C22H28N2O5/c1-13 -11-22(2,24-21(29)15-6-4- 3-5-7-15)12-16(20(13)28)1 7(25)8-14-9-18(26)23-19(2 7)10-14/h3-7,13-14,16-17, 25H,8-12H2,1-2H3,(H,24,29 )(H,23,26,27)/t13-,16-,17 +,22+/m0/s1; HNMIURKVBYLOSU-NYGMARBTSA-N |
CC1CC(CC(C1=O)C(CC2CC(=O)NC(=O)C2)O)(C)N C(=O)c3ccccc3; C[C@H]1C[C@@](C[C@H](C1=O )[C@@H](CC2CC(=O)NC(=O)C2)O)(C)NC(=O)c3c cccc3; C[C@H]1C[C@](C)(C[C@@H]([C@H](O)C C2CC(=O)NC(=O)C2)C1=O)NC(=O)c3ccccc3; C[ CH]1C[C](C)(C[CH]([CH](O)CC2CC(=O)NC(=O) C2)C1=O)NC(=O)c3ccccc3; O=C1CC(CC(O)C2CC (C)(NC(=O)c3ccccc3)CC(C)C2=O)CC(=O)N1 |
N-[(1R,3S,4R,5S)-3-{(1R)-2-[(2R,4r,6S)-2,6-dihydroxypiperidin-4-yl]-1-hydroxyethyl}-4-hydroxy-1,5-dimethylcyclohexyl]benzamide |
| 587 |  ZAN ZINC000034177510 |
2 | C10 H17 N6 O12 P3 | InChI=1S/C10H17N6O12P3/c1 1-8-5-9(13-2-12-8)16(3-14 -5)10-7(18)6(17)4(27-10)1 -26-29(19,20)15-30(21,22) 28-31(23,24)25/h2-4,6-7,1 0,17-18H,1H2,(H2,11,12,13 )(H2,23,24,25)(H3,15,19,2 0,21,22)/t4-,6-,7-,10-/m1 /s1; WUPFAKUEHUVIDK-KQYNXXCUSA-N |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C @H](O3)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)O )N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O) (NP(=O)(O)OP(=O)(O)O)O)O)O)N; Nc1ncnc2n( cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[P](O)( =O)O[P](O)(O)=O)[C@@H](O)[C@H]3O; Nc1ncn c2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N[P](O) (=O)O[P](O)(O)=O)[CH](O)[CH]3O; O=P(O)(O )OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1c(ncnc12 )N)C(O)C3O |
5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine |
| 588 |  ZBA ZINC000058649583 |
2 | C24 H32 O9 | InChI=1S/C24H32O9/c1-12(2 )7-18(27)32-16-9-23(10-29 -14(4)25)17(8-13(16)3)33- 21-19(28)20(31-15(5)26)22 (23,6)24(21)11-30-24/h8,1 6-17,19-21,28H,1,7,9-11H2 ,2-6H3/t16-,17+,19+,20+,2 1+,22+,23+,24-/m0/s1; JESYGVLQSIZOBZ-QYWOHJEZSA-N |
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(=C)C)( [C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O )OC(=O)C)C)COC(=O)C; O=C(OC4C(=CC3OC2C1( OC1)C(C(OC(=O)C)C2O)(C)C3(COC(=O)C)C4)C) CC(=C)\C; CC(=C)CC(=O)O[C@H]1C[C@@]2(COC (C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](OC(C) =O)[C@@]2(C)[C@]34CO4)C=C1C; CC(=C)CC(=O )O[CH]1C[C]2(COC(C)=O)[CH](O[CH]3[CH](O) [CH](OC(C)=O)[C]2(C)[C]34CO4)C=C1C; CC1= CC2C(CC1OC(=O)CC(=C)C)(C3(C(C(C(C34CO4)O 2)O)OC(=O)C)C)COC(=O)C |
12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol-4,15-diacetate-8-isovalerate |
| 589 |  ZC0 CHEMBL3287379 DB12796 |
1 | C18 H15 F3 N4 O4 | InChI=1S/C18H15F3N4O4/c19 -12-7-13(15(20)16(21)17(1 2)24-4-1-10(26)2-5-24)25- 9-11(29-18(25)27)8-22-14- 3-6-28-23-14/h1,3-4,6-7,1 1H,2,5,8-9H2,(H,22,23)/t1 1-/m0/s1; SULYVXZZUMRQAX-NSHDSACASA-N |
c1conc1NC[C@H]2CN(C(=O)O2)c3cc(c(c(c3F)F )N4CCC(=O)C=C4)F; c1conc1NCC2CN(C(=O)O2) c3cc(c(c(c3F)F)N4CCC(=O)C=C4)F; Fc1cc(N2 C[CH](CNc3ccon3)OC2=O)c(F)c(F)c1N4CCC(=O )C=C4; Fc1cc(N2C[C@H](CNc3ccon3)OC2=O)c( F)c(F)c1N4CCC(=O)C=C4; C1C(C=CN(C1)c2c(F )cc(c(c2F)F)N3CC(OC3=O)CNc4ccon4)=O |
Contezolid; MRX-I |
| 590 |  ZIT CHEMBL529 DB00207 ZINC000085537026 |
11 | C38 H72 N2 O12 | InChI=1S/C38H72N2O12/c1-1 5-27-38(10,46)31(42)24(6) 40(13)19-20(2)17-36(8,45) 33(52-35-29(41)26(39(11)1 2)16-21(3)48-35)22(4)30(2 3(5)34(44)50-27)51-28-18- 37(9,47-14)32(43)25(7)49- 28/h20-33,35,41-43,45-46H ,15-19H2,1-14H3/t20-,21-, 22+,23-,24-,25+,26+,27-,2 8+,29-,30+,31-,32+,33-,35 +,36-,37-,38-/m1/s1; MQTOSJVFKKJCRP-BICOPXKESA-N |
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@]1(C)O; O=C3OC(CC)C(O)(C)C(O)C(N (C)CC(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1O)C (C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C; 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)[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) O)(C)O; 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)O |
AZITHROMYCIN |
| 591 |  ZLD CHEMBL126 DB00601 ZINC000002008866 |
5 | C16 H20 F N3 O4 | InChI=1S/C16H20FN3O4/c1-1 1(21)18-9-13-10-20(16(22) 24-13)12-2-3-15(14(17)8-1 2)19-4-6-23-7-5-19/h2-3,8 ,13H,4-7,9-10H2,1H3,(H,18 ,21)/t13-/m0/s1; TYZROVQLWOKYKF-ZDUSSCGKSA-N |
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(c2)F)N3 CCOCC3; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N 3CCOCC3)c(F)c2; O=C1OC(CNC(=O)C)CN1c3cc( F)c(N2CCOCC2)cc3; CC(=O)NCC1CN(C(=O)O1)c 2ccc(c(c2)F)N3CCOCC3; CC(=O)NC[CH]1CN(C( =O)O1)c2ccc(N3CCOCC3)c(F)c2 |
N-{[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide; Linezolid |
| 592 |  ZN CHEMBL1236970 DB14532 |
10 | Zn | InChI=1S/Zn/q+2; PTFCDOFLOPIGGS-UHFFFAOYSA-N |
[Zn++]; [Zn+2] | ZINC ION |
| 593 |  ZVM |
2 | C22 H21 N3 O2 | InChI=1S/C22H21N3O2/c1-24 -17-13-6-5-12-16(17)19(26 )18-21(24)23-20(14-8-7-9- 14)25(22(18)27)15-10-3-2- 4-11-15/h2-6,10-14,18,20H ,7-9H2,1H3/t18?,20-/m0/s1; HIWASGKNWCATJA-IJHRGXPZSA-N |
O=C1C2C(=O)c3ccccc3N(C)C2=NC(C2CCC2)N1c1 ccccc1; CN1c2ccccc2C(=O)C3C1=NC(N(C3=O)c 4ccccc4)C5CCC5; CN1c2ccccc2C(=O)[CH]3C(= O)N([CH](N=C13)C4CCC4)c5ccccc5; CN1c2ccc cc2C(=O)[C@H]3C(=O)N([C@H](N=C13)C4CCC4) c5ccccc5 |
(2S,4aS)-2-cyclobutyl-10-methyl-3-phenyl-2,10-dihydropyrimido[4,5-b]quinoline-4,5(3H,4aH)-dione |
| 594 |  ZZR ZINC000103563006 |
1 | C3 H6 N7 | InChI=1S/C3H5N7/c4-1-6-3- 8-7-2(5)10(3)9-1/h(H5,4,5 ,6,7,8,9)/p+1; JFMHNXXJHXPFLE-UHFFFAOYSA-O |
Nc1[nH][n+]2c(N)n[nH]c2n1; n1c(N)n[n+]2c (nnc12)N; c1([nH][n+]2c(n[nH]c2n1)N)N |
3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium |
| 595 |  ZZS ZINC000001445475 |
1 | C3 H5 N5 | InChI=1S/C3H5N5/c4-2-6-1- 7-3(5)8-2/h1H,(H4,4,5,6,7 ,8); VZXTWGWHSMCWGA-UHFFFAOYSA-N |
n1c(nc(nc1)N)N; c1nc(nc(n1)N)N; Nc1ncnc( N)n1 |
1,3,5-TRIAZINE-2,4-DIAMINE |
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