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Browse Ligand
| # | ID | Count | Chemical formula |
InChI; InChIKey |
SMILES | Ligand Name |
|---|---|---|---|---|---|---|
| 201 |  EKJ |
8 | C23 H25 N3 O2 S | InChI=1S/C23H24N3O2S/c1-2 5-13-11-17(18-7-3-4-8-19( 18)25)15-23-26(16-22(27)2 4-12-14-28-2)20-9-5-6-10- 21(20)29-23/h3-11,13H,12, 14-16H2,1-2H3/q+1/p+1; WEFGJTSJMBBARG-UHFFFAOYSA-O |
COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23) sc4ccccc14; c4(Cc1cc[n+](C)c2ccccc12)[n+ ](CC(NCCOC)=O)c3c(cccc3)s4; C[n+]1ccc(c2 c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOC |
4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium |
| 202 |  EKM |
2 | C21 H20 N2 S | InChI=1S/C21H20N2S/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/h3-12 ,14-15H,13H2,1-2H3/q+2/b8 -7+; BUHZEFGMJCIGHQ-BQYQJAHWSA-N |
C[n+]1ccc(c2c1cccc2)C=CCc3[n+](c4ccccc4s 3)C; C[n+]1ccc(/C=C/Cc2sc3ccccc3[n+]2C)c 4ccccc14; C[n+]1ccc(c2c1cccc2)/C=C/Cc3[n +](c4ccccc4s3)C; C[n+]1ccc(C=CCc2sc3cccc c3[n+]2C)c4ccccc14; C[n+]4ccc([C@H]=[C@H ]Cc2sc1ccccc1[n+]2C)c3c4cccc3 |
1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium |
| 203 |  EM1 CHEMBL1232510 DB09308 ZINC000095627834 |
2 | C43 H65 F N6 O10 | InChI=1S/C43H65FN6O10/c1- 12-32-43(8)35(50(40(55)60 -43)19-14-13-18-49-23-30( 46-47-49)28-16-15-17-29(4 5)21-28)26(4)33(51)24(2)2 2-41(6,56-11)37(27(5)36(5 3)42(7,44)39(54)58-32)59- 38-34(52)31(48(9)10)20-25 (3)57-38/h15-17,21,23-27, 31-32,34-35,37-38,52H,12- 14,18-20,22,45H2,1-11H3/t 24-,25-,26+,27+,31+,32-,3 4-,35-,37-,38+,41-,42+,43 -/m1/s1; IXXFZUPTQVDPPK-ZAWHAJPISA-N |
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)c 5cccc(N)c5)C(=O)O[C]13C)OC; O=C2OC5(C(OC (=O)C(F)(C(=O)C(C(OC1OC(C)CC(N(C)C)C1O)C (OC)(C)CC(C(=O)C(C)C5N2CCCCn4nnc(c3cccc( N)c3)c4)C)C)C)CC)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)N)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(CC CCn4cc(nn4)c5cccc(N)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)CCCCn4cc(nn4)c5cccc(c5)N)C |
(3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-1-{4-[4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl]butyl}-4-ethyl-7-fluoro-11-methoxy-3a ,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxotetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside; CEM-101 |
| 204 |  EMK |
1 | C52 H88 F N5 O15 S | InChI=1S/C52H88FN5O15S/c1 -15-40-52(10,65)45(61)33( 6)57(12)27-29(2)24-50(8,6 4)47(31(4)44(32(5)48(63)7 1-40)72-41-25-51(9,68-13) 46(62)34(7)70-41)73-49-43 (60)38(23-30(3)69-49)56(1 1)22-16-17-36-28-58(55-54 -36)39(26-53)42(59)35-18- 20-37(21-19-35)74(14,66)6 7/h18-21,28-34,38-47,49,5 9-62,64-65H,15-17,22-27H2 ,1-14H3/t29-,30-,31+,32-, 33-,34+,38+,39-,40-,41+,4 2-,43-,44+,45-,46+,47-,49 +,50-,51-,52-/m1/s1; YWHOXJJBJDOIMO-BOBSHVDTSA-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) CCCc4cn(nn4)C(CF)C(c5ccc(cc5)S(=O)(=O)C) O)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)CCCc4cn(nn4) [C@H](CF)[C@@H](c5ccc(cc5)S(=O)(=O)C)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)CCCc4cn(nn4)[C@H](C F)[C@H](O)c5ccc(cc5)[S](C)(=O)=O)[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[C H]3O[CH](C)C[CH]([CH]3O)N(C)CCCc4cn(nn4) [CH](CF)[CH](O)c5ccc(cc5)[S](C)(=O)=O)[C ](C)(O)C[CH](C)CN(C)[CH](C)[CH](O)[C]1(C )O; O=S(=O)(c1ccc(cc1)C(O)C(n2nnc(c2)CCC N(C)C3C(O)C(OC(C)C3)OC5C(C(OC4OC(C(O)C(O C)(C4)C)C)C(C(=O)OC(CC)C(O)(C)C(O)C(N(C) CC(C)CC5(O)C)C)C)C)CF)C |
(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-{[3-(1-{(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl}-1H-1,2,3-triazol-4-yl)propyl](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 |
| 205 |  EOH CHEMBL545 DB00898 |
3 | C2 H6 O | InChI=1S/C2H6O/c1-2-3/h3H ,2H2,1H3; LFQSCWFLJHTTHZ-UHFFFAOYSA-N |
CCO; OCC | ETHANOL |
| 206 |  EPE CHEMBL1232545 DB16872 ZINC000019203136 |
90 | C8 H18 N2 O4 S | InChI=1S/C8H18N2O4S/c11-7 -5-9-1-3-10(4-2-9)6-8-15( 12,13)14/h11H,1-8H2,(H,12 ,13,14); JKMHFZQWWAIEOD-UHFFFAOYSA-N |
O=S(=O)(O)CCN1CCN(CCO)CC1; C1CN(CCN1CCO) CCS(=O)(=O)O; OCCN1CCN(CC1)CC[S](O)(=O)= O |
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID; HEPES |
| 207 |  EQ1 |
13 | C23 H30 N13 O14 P2 | InChI=1S/C23H29N13O14P2/c 24-21-29-15-9(17(41)31-21 )27-5-33(15)19-13(39)11(3 7)7(49-19)3-47-51(43,44)3 5-1-2-36(23(35)26)52(45,4 6)48-4-8-12(38)14(40)20(5 0-8)34-6-28-10-16(34)30-2 2(25)32-18(10)42/h1-2,5-8 ,11-14,19-20,26,37-40H,3- 4H2,(H8,24,25,29,30,31,32 ,41,42,43,44,45,46)/p+1/t 7-,8-,11-,12-,13-,14-,19- ,20-/m1/s1; NQKWYRRUFGLPHK-XPWFQUROSA-O |
NC1=Nc2c(ncn2C2OC(COP(=O)(O)[n+]3ccn(c3N )P(=O)(O)OCC3OC(n4cnc5c4N=C(N)NC5=O)C(O) C3O)C(O)C2O)C(=O)N1; c1c[n+](c(n1P(=O)(O )OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3 N=C(NC4=O)N)O)O)N)P(=O)(O)OC[C@@H]5[C@H] ([C@H]([C@@H](O5)n6cnc7c6N=C(NC7=O)N)O)O ; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P]( O)(=O)n4cc[n+](c4N)[P](O)(=O)OC[CH]5O[CH ]([CH](O)[CH]5O)n6cnc7C(=O)NC(=Nc67)N)[C H](O)[CH]3O; c1c[n+](c(n1P(=O)(O)OCC2C(C (C(O2)n3cnc4c3N=C(NC4=O)N)O)O)N)P(=O)(O) OCC5C(C(C(O5)n6cnc7c6N=C(NC7=O)N)O)O; NC 1=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)n6cnc7C(=O)NC(=Nc67) N)[C@@H](O)[C@H]3O |
2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium |
| 208 |  EQ4 |
16 | C13 H17 N8 O7 P | InChI=1S/C13H17N8O7P/c14- 12-18-9-6(10(24)19-12)17- 4-20(9)11-8(23)7(22)5(28- 11)3-27-29(25,26)21-2-1-1 6-13(21)15/h1-2,4-5,7-8,1 1,22-23H,3H2,(H2,15,16)(H ,25,26)(H3,14,18,19,24)/t 5-,7-,8-,11-/m1/s1; UJFHHYLHXPKINK-IOSLPCCCSA-N |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P] (O)(=O)n4ccnc4N)[C@@H](O)[C@H]3O; P(OCC1 OC(C(C1O)O)n3c2N=C(NC(c2nc3)=O)N)(O)(=O) n4ccnc4N; c1cn(c(n1)N)P(=O)(O)OCC2C(C(C( O2)n3cnc4c3N=C(NC4=O)N)O)O; c1cn(c(n1)N) P(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n 3cnc4c3N=C(NC4=O)N)O)O; NC1=Nc2n(cnc2C(= O)N1)[CH]3O[CH](CO[P](O)(=O)n4ccnc4N)[CH ](O)[CH]3O |
5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]guanosine |
| 209 |  ERN CHEMBL290242 ZINC000094303289 |
1 | C37 H70 N2 O12 | InChI=1S/C37H70N2O12/c1-1 4-25-37(10,45)30(41)20(4) 27(38)18(2)16-35(8,44)32( 51-34-28(40)24(39(11)12)1 5-19(3)47-34)21(5)29(22(6 )33(43)49-25)50-26-17-36( 9,46-13)31(42)23(7)48-26/ h18-32,34,40-42,44-45H,14 -17,38H2,1-13H3/t18-,19-, 20+,21+,22-,23+,24+,25-,2 6+,27+,28-,29+,30-,31+,32 -,34+,35-,36-,37-/m1/s1; XCLJRCAJSCMIND-JCTYMORFSA-N |
CCC1C(C(C(C(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)N)C)O)(C)O; CC[C@@H]1[C@@]([C@ @H]([C@H]([C@H]([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)N)C)O )(C)O; CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[ C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[ CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[C](C)(O) C[CH](C)[CH](N)[CH](C)[CH](O)[C]1(C)O; C C[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@H](N)[C@H](C)[C @@H](O)[C@]1(C)O; O=C3OC(CC)C(O)(C)C(O)C (C)C(N)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1 O)C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C |
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-AMINO-6-{[(2S,3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PY RAN-2-YL]OXY}-14-ETHYL-7,12,13-TRIHYDROXY-4-{[(2R,4R,5S,6S)-5-HYDROXY-4-METHOXY-4,6-DIMETHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY }-3,5,7,9,11,13-HEXAMETHYLOXACYCLOTETRADECAN-2-ONE; ERYTHROMYCYLAMINE |
| 210 |  ERY CHEMBL532 DB00199 ZINC000085534336 |
26 | C37 H67 N O13 | InChI=1S/C37H67NO13/c1-14 -25-37(10,45)30(41)20(4)2 7(39)18(2)16-35(8,44)32(5 1-34-28(40)24(38(11)12)15 -19(3)47-34)21(5)29(22(6) 33(43)49-25)50-26-17-36(9 ,46-13)31(42)23(7)48-26/h 18-26,28-32,34,40-42,44-4 5H,14-17H2,1-13H3/t18-,19 -,20+,21+,22-,23+,24+,25- ,26+,28-,29+,30-,31+,32-, 34+,35-,36-,37-/m1/s1; ULGZDMOVFRHVEP-RWJQBGPGSA-N |
O=C3OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(O)(C) C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(O C)(C2)C)C)C3C)C)C; CCC1C(C(C(C(=O)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[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)C(=O)[CH](C)[CH](O)[C]1(C)O; CC[C@H]1 OC(=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(=O)[C@H](C)[C@@H](O)[C@ ]1(C)O; CC[C@@H]1[C@@]([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]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 |
ERYTHROMYCIN A |
| 211 |  EUS |
2 | C20 H39 N5 O9 S | InChI=1S/C20H39N5O9S/c1-2 0(28)8-31-19(14(27)17(20) 24-2)34-16-12(25-35(3,29) 30)6-11(23)15(13(16)26)33 -18-10(22)5-4-9(7-21)32-1 8/h4,10-19,24-28H,5-8,21- 23H2,1-3H3/t10-,11+,12-,1 3+,14-,15-,16+,17-,18-,19 -,20+/m1/s1; YMZLOLIFCOUGLA-CPIRLDNISA-N |
CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@ @H]2[C@@H](O)[C@H](O[C@H]3OC(=CC[C@H]3N) CN)[C@@H](N)C[C@H]2N[S](C)(=O)=O; CC1(CO C(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CN )N)N)NS(=O)(=O)C)O; CS(=O)(NC2CC(N)C(OC1 OC(=CCC1N)CN)C(C2OC3C(C(C(C)(CO3)O)NC)O) O)=O; CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH ]2[CH](O)[CH](O[CH]3OC(=CC[CH]3N)CN)[CH] (N)C[CH]2N[S](C)(=O)=O; 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)C N)N)N)NS(=O)(=O)C)O |
N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]methanesulfonamide |
| 212 |  EVN |
1 | C70 H97 Cl2 N O38 | InChI=1S/C70H97Cl2NO38/c1 -24-15-31(74)16-32(75)40( 24)61(82)100-36-22-94-70( 60-53(36)92-23-93-60)108- 37-21-91-63(46(79)52(37)1 09-70)106-65-56(89-13)45( 78)51(35(101-65)20-86-10) 104-64-47(80)55(50(87-11) 27(4)97-64)105-66-57(81)6 8(9)59(30(7)98-66)110-69( 111-68)18-33(76)48(28(5)1 07-69)102-38-17-34(99-39- 19-67(8,73(84)85)58(90-14 )29(6)96-39)49(26(3)95-38 )103-62(83)41-25(2)42(71) 44(77)43(72)54(41)88-12/h 15-16,26-30,33-39,45-53,5 5-60,63-66,74-81H,17-23H2 ,1-14H3/t26-,27-,28-,29+, 30-,33-,34-,35-,36-,37+,3 8+,39-,45+,46-,47-,48-,49 -,50+,51-,52-,53+,55-,56+ ,57-,58+,59-,60-,63+,64+, 65+,66+,67+,68-,69-,70-/m 1/s1; UPADRKHAIMTUCC-LRNXXXSBSA-N |
COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@] 4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]6 OCO[C@@H]46)O[C@H]3[C@H]2O)[C@@H](OC)[C@ @H](O)[C@@H]1O[C@@H]7O[C@H](C)[C@H](OC)[ C@H](O[C@@H]8O[C@H](C)[C@H]9O[C@]%10(C[C @@H](O)[C@H](O[C@H]%11C[C@@H](O[C@@H]%12 C[C@@](C)([C@@H](OC)[C@H](C)O%12)[N+]([O -])=O)[C@H](OC(=O)c%13c(C)c(Cl)c(O)c(Cl) c%13OC)[C@@H](C)O%11)[C@@H](C)O%10)O[C@] 9(C)[C@@H]8O)[C@H]7O; Cc1cc(O)cc(O)c1C(O C2COC4(C3C2OCO3)OC5C(O4)C(C(OC5)OC6C(OC) C(O)C(C(O6)COC)OC7C(O)C(C(C(O7)C)OC)OC8C (O)C9(C(C(O8)C)OC%10(O9)OC(C)C(C(C%10)O) OC%11OC(C)C(C(C%11)OC%12OC(C)C(C(C%12)(C )[N+]([O-])=O)OC)OC(c%13c(c(c(c(c%13C)Cl )O)Cl)OC)=O)C)O)=O; COC[CH]1O[CH](O[CH]2 OC[CH]3O[C]4(OC[CH](OC(=O)c5c(C)cc(O)cc5 O)[CH]6OCO[CH]46)O[CH]3[CH]2O)[CH](OC)[C H](O)[CH]1O[CH]7O[CH](C)[CH](OC)[CH](O[C H]8O[CH](C)[CH]9O[C]%10(C[CH](O)[CH](O[C H]%11C[CH](O[CH]%12C[C](C)([CH](OC)[CH]( C)O%12)[N+]([O-])=O)[CH](OC(=O)c%13c(C)c (Cl)c(O)c(Cl)c%13OC)[CH](C)O%11)[CH](C)O %10)O[C]9(C)[CH]8O)[CH]7O; Cc1cc(cc(c1C( =O)OC2COC3(C4C2OCO4)OC5COC(C(C5O3)O)OC6C (C(C(C(O6)COC)OC7C(C(C(C(O7)C)OC)OC8C(C9 (C(C(O8)C)OC1(O9)CC(C(C(O1)C)OC1CC(C(C(O 1)C)OC(=O)c1c(c(c(c(c1OC)Cl)O)Cl)C)OC1CC (C(C(O1)C)OC)(C)[N+](=O)[O-])O)C)O)O)O)O C)O)O; Cc1cc(cc(c1C(=O)O[C@@H]2CO[C@]3([ C@H]4[C@H]2OCO4)O[C@H]5CO[C@H]([C@@H]([C @@H]5O3)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H ](O6)COC)O[C@H]7[C@@H]([C@H]([C@H]([C@H] (O7)C)OC)O[C@H]8[C@H]([C@@]9([C@@H]([C@H ](O8)C)O[C@@]1(O9)C[C@H]([C@@H]([C@H](O1 )C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)OC(=O )c1c(c(c(c(c1OC)Cl)O)Cl)C)O[C@@H]1C[C@]( [C@H]([C@@H](O1)C)OC)(C)[N+](=O)[O-])O)C )O)O)O)OC)O)O |
(2R,3R,4R,6S)-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7S,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-({(2R,3aS,3a'R,6S,7R,7' R,7aS,7a'S)-7'-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-7-hydroxyoctahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}ox y)-4-hydroxy-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyltetrahydro-2H-pyran-4- yl]oxy}-4',7-dihydroxy-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-4-{[(2R,4S,5R, 6S)-5-methoxy-4,6-dimethyl-4-nitrotetrahydro-2H-pyran-2-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name); Evernimicin |
| 213 |  EZG |
2 | C15 H19 N5 O5 | InChI=1S/C15H19N5O5/c16-1 2(5-10-6-17-8-18-10)15(23 )19-13(7-21)14(22)9-1-3-1 1(4-2-9)20(24)25/h1-4,6,8 ,12-14,21-22H,5,7,16H2,(H ,17,18)(H,19,23)/t12-,13+ ,14+/m0/s1; MMDMFLDVXHCRMV-BFHYXJOUSA-N |
c1cc(ccc1C(C(CO)NC(=O)C(Cc2c[nH]cn2)N)O) [N+](=O)[O-]; c1cc(ccc1[C@H]([C@@H](CO)N C(=O)[C@H](Cc2c[nH]cn2)N)O)[N+](=O)[O-]; c2(CC(N)C(NC(C(c1ccc([N+]([O-])=O)cc1)O )CO)=O)ncnc2; N[C@@H](Cc1c[nH]cn1)C(=O)N [C@H](CO)[C@H](O)c2ccc(cc2)[N+]([O-])=O; N[CH](Cc1c[nH]cn1)C(=O)N[CH](CO)[CH](O) c2ccc(cc2)[N+]([O-])=O |
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-histidinamide |
| 214 |  EZM |
2 | C15 H24 N4 O5 | InChI=1S/C15H24N4O5/c16-8 -2-1-3-12(17)15(22)18-13( 9-20)14(21)10-4-6-11(7-5- 10)19(23)24/h4-7,12-14,20 -21H,1-3,8-9,16-17H2,(H,1 8,22)/t12-,13+,14+/m0/s1; LSXOPXJWOLKWDK-BFHYXJOUSA-N |
NCCCC[CH](N)C(=O)N[CH](CO)[CH](O)c1ccc(c c1)[N+]([O-])=O; c1cc(ccc1C(C(CO)NC(=O)C (CCCCN)N)O)[N+](=O)[O-]; c1cc(ccc1[C@H]( [C@@H](CO)NC(=O)[C@H](CCCCN)N)O)[N+](=O) [O-]; NCCCC[C@H](N)C(=O)N[C@H](CO)[C@H]( O)c1ccc(cc1)[N+]([O-])=O; c1cc([N+]([O-] )=O)ccc1C(O)C(NC(C(N)CCCCN)=O)CO |
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-lysinamide |
| 215 |  EZP |
2 | C15 H19 N5 O5 | InChI=1S/C15H19N5O5/c16-1 2(5-10-6-17-8-18-10)15(23 )19-13(7-21)14(22)9-1-3-1 1(4-2-9)20(24)25/h1-4,6,8 ,12-14,21-22H,5,7,16H2,(H ,17,18)(H,19,23)/t12-,13- ,14-/m1/s1; MMDMFLDVXHCRMV-MGPQQGTHSA-N |
c1cc(ccc1C(C(CO)NC(=O)C(Cc2c[nH]cn2)N)O) N(=O)=O; N[C@H](Cc1c[nH]cn1)C(=O)N[C@H]( CO)[C@H](O)c2ccc(cc2)[N](=O)=O; c1cc(N(= O)=O)ccc1C(O)C(NC(C(Cc2cncn2)N)=O)CO; c1 cc(ccc1[C@H]([C@@H](CO)NC(=O)[C@@H](Cc2c [nH]cn2)N)O)N(=O)=O; N[CH](Cc1c[nH]cn1)C (=O)N[CH](CO)[CH](O)c2ccc(cc2)[N](=O)=O |
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide |
| 216 |  F DB11257 |
6 | F | InChI=1S/FH/h1H/p-1; KRHYYFGTRYWZRS-UHFFFAOYSA-M |
[F-] | FLUORIDE ION |
| 217 |  F86 |
1 | C12 H14 N5 O7 P | InChI=1S/C12H14N5O7P/c13- 4-12(8-2-1-6-11(14)15-5-1 6-17(6)8)10(19)9(18)7(24- 12)3-23-25(20,21)22/h1-2, 5,7,9-10,18-19H,3H2,(H2,1 4,15,16)(H2,20,21,22)/t7- ,9-,10-,12+/m1/s1; ZBHOHJWLOOFLMW-LTGWCKQJSA-N |
OP(=O)(O)OCC1OC(C#N)(C(O)C1O)c1ccc2c(N)n cnn21; Nc1ncnn2c1ccc2[C]3(O[CH](CO[P](O) (O)=O)[CH](O)[CH]3O)C#N; c1cc(n2c1c(ncn2 )N)C3(C(C(C(O3)COP(=O)(O)O)O)O)C#N; c1cc (n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H]( O3)COP(=O)(O)O)O)O)C#N; Nc1ncnn2c1ccc2[C @@]3(O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H] 3O)C#N |
[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate; Remdesivir, bound form |
| 218 |  FFO CHEMBL1908841 DB11596 ZINC000009212427 |
4 | 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 -4,9,12-13,22H,5-8H2,(H,2 4,31)(H,29,30)(H,33,34)(H 4,21,23,25,26,32)/t12-,13 -/m0/s1; VVIAGPKUTFNRDU-STQMWFEESA-N |
NC1=NC2=C(N(C=O)[CH](CNc3ccc(cc3)C(=O)N[ CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1; c1cc(cc c1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2C =O)C(=O)NC(=N3)N; O=C(O)C(NC(=O)c1ccc(cc 1)NCC2N(C=O)C=3C(=O)NC(=NC=3NC2)N)CCC(=O )O; NC1=NC2=C(N(C=O)[C@@H](CNc3ccc(cc3)C (=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1 |
N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid; [6S]-5-FORMYL-TETRAHYDROFOLATE; 6S-FOLINIC ACID |
| 219 |  FH8 ZINC000022054130 |
6 | C25 H23 N2 O5 | InChI=1S/C25H22N2O5/c1-26 (2)15-6-9-18-21(12-15)32- 22-13-16(27(3)4)7-10-19(2 2)23(18)17-8-5-14(24(28)2 9)11-20(17)25(30)31/h5-13 H,1-4H3,(H-,28,29,30,31)/ p+1; YMZMTOFQCVHHFB-UHFFFAOYSA-O |
CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(cc4C(O )=O)C(O)=O)=[N+](C)C)c1; CN(C)c1ccc2c(c1 )OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C(=O) O)C(=O)O |
5-carboxy methylrhodamine |
| 220 |  FME DB04464 ZINC000001529464 |
81 | C6 H11 N O3 S | InChI=1S/C6H11NO3S/c1-11- 3-2-5(6(9)10)7-4-8/h4-5H, 2-3H2,1H3,(H,7,8)(H,9,10) /t5-/m0/s1; PYUSHNKNPOHWEZ-YFKPBYRVSA-N |
CSCC[C@H](NC=O)C(O)=O; CSCC[CH](NC=O)C(O )=O; O=CNC(C(=O)O)CCSC; CSCCC(C(=O)O)NC= O; CSCC[C@@H](C(=O)O)NC=O |
N-FORMYLMETHIONINE |
| 221 |  FMN CHEMBL1201794 DB03247 ZINC000003831425 |
16 | C17 H21 N4 O9 P | InChI=1S/C17H21N4O9P/c1-7 -3-9-10(4-8(7)2)21(15-13( 18-9)16(25)20-17(26)19-15 )5-11(22)14(24)12(23)6-30 -31(27,28)29/h3-4,11-12,1 4,22-24H,5-6H2,1-2H3,(H,2 0,25,26)(H2,27,28,29)/t11 -,12+,14-/m0/s1; FVTCRASFADXXNN-SCRDCRAPSA-N |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C (C(COP(=O)(O)O)O)O)O; Cc1cc2c(cc1C)N(C3= NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H]( COP(=O)(O)O)O)O)O; N=2C(=O)NC(=O)C3=Nc1c c(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O )O; Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[ CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C; Cc1cc 2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[ C@H](O)CO[P](O)(O)=O)c2cc1C |
FLAVIN MONONUCLEOTIDE; RIBOFLAVIN MONOPHOSPHATE |
| 222 |  FMT CHEMBL116736 DB01942 |
1 | C H2 O2 | InChI=1S/CH2O2/c2-1-3/h1H ,(H,2,3); BDAGIHXWWSANSR-UHFFFAOYSA-N |
C(=O)O; OC=O; O=CO | FORMIC ACID |
| 223 |  FRU CHEMBL604608 ZINC000001529270 |
5 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-3-4 (9)5(10)6(11,2-8)12-3/h3- 5,7-11H,1-2H2/t3-,4-,5+,6 -/m1/s1; RFSUNEUAIZKAJO-ARQDHWQXSA-N |
OC1C(O)C(OC1(O)CO)CO; C([C@@H]1[C@H]([C@ @H]([C@](O1)(CO)O)O)O)O; OC[CH]1O[C](O)( CO)[CH](O)[CH]1O; C(C1C(C(C(O1)(CO)O)O)O )O; OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1 O |
beta-D-fructofuranose; beta-D-fructose; D-fructose; fructose |
| 224 |  FSD |
2 | C29 H42 N6 O9 | InChI=1S/C29H42N6O9/c1-15 -19(44-26-24(38)23(37)22( 34(4)5)16(2)43-26)10-11-2 1(42-15)35-13-12-20(33-28 (35)41)32-25(39)17-6-8-18 (9-7-17)31-27(40)29(3,30) 14-36/h6-9,12-13,15-16,19 ,21-24,26,36-38H,10-11,14 ,30H2,1-5H3,(H,31,40)(H,3 2,33,39,41)/t15-,16-,19+, 21-,22-,23+,24-,26-,29+/m 1/s1; HDNVYHWHCVTDIV-ZENIWSRCSA-N |
C[C@H]1O[C@H](CC[C@@H]1O[C@H]2O[C@H](C)[ C@H]([C@H](O)[C@H]2O)N(C)C)N3C=CC(=NC3=O )NC(=O)c4ccc(NC(=O)[C@@](C)(N)CO)cc4; CC 1C(CCC(O1)N2C=CC(=NC2=O)NC(=O)c3ccc(cc3) NC(=O)C(C)(CO)N)OC4C(C(C(C(O4)C)N(C)C)O) O; C[CH]1O[CH](CC[CH]1O[CH]2O[CH](C)[CH] ([CH](O)[CH]2O)N(C)C)N3C=CC(=NC3=O)NC(=O )c4ccc(NC(=O)[C](C)(N)CO)cc4; CC1OC(CCC1 OC2C(C(C(C(C)O2)N(C)C)O)O)N4C=CC(NC(=O)c 3ccc(cc3)NC(C(C)(CO)N)=O)=NC4=O; C[C@@H] 1[C@H](CC[C@@H](O1)N2C=CC(=NC2=O)NC(=O)c 3ccc(cc3)NC(=O)[C@](C)(CO)N)O[C@@H]4[C@@ H]([C@H]([C@@H]([C@H](O4)C)N(C)C)O)O |
amicetin; (4S)-N-{(4S)-1-[(2R,5S,6R)-5-{[4,6-dideoxy-4-(dimethylamino)-alpha-D-glucopyranosyl]oxy}-6-methyloxan-2-yl]-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl}-4-[(2-methyl-D-seryl)amino]cyclohexa-1,5-diene-1-carboxamide |
| 225 |  FSJ |
4 | C19 H35 F N4 O7 | InChI=1S/C19H35FN4O7/c1-1 9(27)7-28-18(13(26)16(19) 24-2)31-15-11(23)5-10(22) 14(12(15)25)30-17-9(21)4- 3-8(6-20)29-17/h3,9-18,24 -27H,4-7,21-23H2,1-2H3/t9 -,10+,11-,12+,13-,14-,15+ ,16-,17-,18-,19+/m1/s1; WYTHUXIFAFNYLB-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)CF)N)N)N)O; CN[CH]1[CH](O )[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[C H](O[CH]3OC(=CC[CH]3N)CF)[CH]2O; CC1(COC (C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CF) N)N)N)O; C1(OC(=CCC1N)CF)OC2C(CC(C(C2O)O C3OCC(C(C3O)NC)(C)O)N)N; 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)CF)[C@@ H]2O |
(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(fluoromethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside; 6'-fluoro sisomicin |
| 226 |  FXQ CHEMBL102740 ZINC000001529581 |
2 | C6 H16 N6 | InChI=1S/C6H16N6/c7-5(8)1 1-3-1-2-4-12-6(9)10/h1-4H 2,(H4,7,8,11)(H4,9,10,12); HGMDNMBBCKDWTQ-UHFFFAOYSA-N |
NC(=N)NCCCCNC(N)=N; [H]/N=C(/N)\NCCCCNC( =N)N; C(CCNC(=N)N)CNC(=N)N |
1-(4-carbamimidamidobutyl)guanidine |
| 227 |  FXT CHEMBL101996 |
1 | C7 H18 N6 | InChI=1S/C7H18N6/c8-6(9)1 2-4-2-1-3-5-13-7(10)11/h1 -5H2,(H4,8,9,12)(H4,10,11 ,13); FIHKQNOFFQZHRM-UHFFFAOYSA-N |
[H]/N=C(/N)\NCCCCCNC(=N)N; NC(=N)NCCCCCN C(N)=N; C(CCNC(=N)N)CCNC(=N)N |
1-(5-carbamimidamidopentyl)guanidine |
| 228 |  G CHEMBL283807 DB01972 ZINC000002159505 |
80 | C10 H14 N5 O8 P | InChI=1S/C10H14N5O8P/c11- 10-13-7-4(8(18)14-10)12-2 -15(7)9-6(17)5(16)3(23-9) 1-22-24(19,20)21/h2-3,5-6 ,9,16-17H,1H2,(H2,19,20,2 1)(H3,11,13,14,18)/t3-,5- ,6-,9-/m1/s1; RQFCJASXJCIDSX-UUOKFMHZSA-N |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P] (O)(O)=O)[C@@H](O)[C@H]3O; NC1=Nc2n(cnc2 C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O) [CH]3O; O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3 O)COP(=O)(O)O; c1nc2c(n1C3C(C(C(O3)COP(= O)(O)O)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[ C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N= C(NC2=O)N |
GUANOSINE-5'-MONOPHOSPHATE |
| 229 |  G0B |
1 | C29 H64 N18 O13 | InChI=1S/C29H58N18O13/c30 -24(31)42-2-7-13(50)15(52 )10(46-28(38)39)21(55-7)5 8-18-6(45-27(36)37)1-5(44 -26(34)35)12(49)20(18)60- 23-17(54)19(9(4-48)57-23) 59-22-11(47-29(40)41)16(5 3)14(51)8(56-22)3-43-25(3 2)33/h5-23,48-54H,1-4H2,( H4,30,31,42)(H4,32,33,43) (H4,34,35,44)(H4,36,37,45 )(H4,38,39,46)(H4,40,41,4 7)/p+6/t5-,6+,7+,8+,9-,10 +,11+,12+,13+,14+,15+,16+ ,17+,18+,19-,20-,21-,22-, 23+/m1/s1; PKRWVRYPYSMBDP-OBAWDCFYSA-T |
O(C2C(OC1OC(CNC(=[NH2+])\N)C(O)C(O)C1NC( =[NH2+])\N)C(NC(=[NH2+])\N)CC(NC(=[NH2+] )\N)C2O)C4OC(C(OC3OC(CNC(=[NH2+])\N)C(O) C(O)C3NC(=[NH2+])\N)C4O)CO; C1C(C(C(C(C1 NC(=[NH2+])N)OC2C(C(C(C(O2)CNC(=[NH2+])N )O)O)NC(=[NH2+])N)OC3C(C(C(O3)CO)OC4C(C( C(C(O4)CNC(=[NH2+])N)O)O)NC(=[NH2+])N)O) O)NC(=[NH2+])N; C1[C@H]([C@@H]([C@H]([C@ H]([C@H]1NC(=[NH2+])N)O[C@@H]2[C@H]([C@@ H]([C@H]([C@@H](O2)CNC(=[NH2+])N)O)O)NC( =[NH2+])N)O[C@H]3[C@H]([C@@H]([C@H](O3)C O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C NC(=[NH2+])N)O)O)NC(=[NH2+])N)O)O)NC(=[N H2+])N; NC(=[NH2+])NC[CH]1O[CH](O[CH]2[C H](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](C[C H](NC(N)=[NH2+])[CH]3O[CH]4O[CH](CNC(N)= [NH2+])[CH](O)[CH](O)[CH]4NC(N)=[NH2+])N C(N)=[NH2+])[CH](NC(N)=[NH2+])[CH](O)[CH ]1O; NC(=[NH2+])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](C[C@H](NC(N)=[NH2+])[C@@H]3O[C@ H]4O[C@@H](CNC(N)=[NH2+])[C@H](O)[C@@H]( O)[C@@H]4NC(N)=[NH2+])NC(N)=[NH2+])[C@@H ](NC(N)=[NH2+])[C@H](O)[C@H]1O |
|
| 230 |  G19 ZINC000058660879 |
1 | C26 H34 N4 O6 | InChI=1S/C26H34N4O6/c1-6- 24(4)12-17(36-23(35)28-22 (34)15-7-8-18(27)30-29-15 )25(5)13(2)9-10-26(14(3)2 1(24)33)11-16(31)19(32)20 (25)26/h6-10,13-14,16-17, 20-21,31,33H,1,11-12H2,2- 5H3,(H2,27,30)(H,28,34,35 )/t13-,14+,16+,17-,20+,21 +,24-,25+,26+/m1/s1; UQIPGFDHSLPFHW-YEAQTOLVSA-N |
CC1C=CC23CC(C(=O)C2C1(C(CC(C(C3C)O)(C)C= C)OC(=O)NC(=O)c4ccc(nn4)N)C)O; O=C(c1nnc (N)cc1)NC(=O)OC4CC(\C=C)(C)C(O)C(C)C23C= CC(C)C4(C)C3C(=O)C(O)C2; C[C@@H]1C=C[C@@ ]23C[C@@H](C(=O)[C@H]2[C@@]1([C@@H](C[C@ @]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)NC(=O)c 4ccc(nn4)N)C)O; C[CH]1C=C[C]23C[CH](O)C( =O)[CH]2[C]1(C)[CH](C[C](C)(C=C)[CH](O)[ CH]3C)OC(=O)NC(=O)c4ccc(N)nn4; C[C@@H]1C =C[C@@]23C[C@H](O)C(=O)[C@H]2[C@]1(C)[C@ @H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(= O)NC(=O)c4ccc(N)nn4 |
(2S,3AR,4R,5S,6S,8R,9R,9AR,10R)-2,5-DIHYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROP[1]ENOCYCLOPENTA[8]ANNULEN-8-YL [(6-AMINOPYRIDAZIN-3-YL)CARBONYL]CARBAMATE |
| 231 |  G2P CHEMBL1232908 DB03532 ZINC000016051609 |
4 | C11 H18 N5 O13 P3 | InChI=1S/C11H18N5O13P3/c1 2-11-14-8-5(9(19)15-11)13 -2-16(8)10-7(18)6(17)4(28 -10)1-27-30(20,21)3-31(22 ,23)29-32(24,25)26/h2,4,6 -7,10,17-18H,1,3H2,(H,20, 21)(H,22,23)(H2,24,25,26) (H3,12,14,15,19)/t4-,6-,7 -,10-/m1/s1; GXTIEXDFEKYVGY-KQYNXXCUSA-N |
c1nc2c(n1C3C(C(C(O3)COP(=O)(CP(=O)(O)OP( =O)(O)O)O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2 C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)C[P@] (O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O; c1 nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P @](=O)(C[P@@](=O)(O)OP(=O)(O)O)O)O)O)N=C (NC2=O)N; O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC 3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O; NC1=Nc2 n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)C[P ](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O |
PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER |
| 232 |  G34 CHEMBL1658 DB01256 ZINC000100013500 |
2 | C30 H47 N O4 S | InChI=1S/C30H47NO4S/c1-7- 28(4)16-24(35-25(33)17-36 -22-14-20-8-9-21(15-22)31 (20)6)29(5)18(2)10-12-30( 19(3)27(28)34)13-11-23(32 )26(29)30/h7,18-22,24,26- 27,34H,1,8-17H2,2-6H3/t18 -,19+,20-,21+,22-,24-,26+ ,27+,28-,29+,30+/m1/s1; STZYTFJPGGDRJD-NHUWBDDWSA-N |
O=C1CCC52C1C(C)(C(C)CC2)C(OC(=O)CSC4CC3N (C)C(CC3)C4)CC(\C=C)(C)C(O)C5C; CC1CCC23 CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CS C4CC5CCC(C4)N5C)C; C[CH]1CC[C]23CCC(=O)[ CH]2[C]1(C)[CH](C[C](C)(C=C)[CH](O)[CH]3 C)OC(=O)CS[CH]4C[CH]5CC[CH](C4)N5C; C[C@ @H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H] (C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)C S[C@H]4C[C@@H]5CC[C@H](C4)N5C; C[C@@H]1C C[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@ ]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4C[C@ H]5CC[C@@H](C4)N5C)C |
Retapamulin |
| 233 |  G3A CHEMBL1232915 ZINC000085603218 |
6 | C20 H27 N10 O17 P3 | InChI=1S/C20H27N10O17P3/c 21-14-8-15(24-3-23-14)29( 4-25-8)18-12(33)10(31)6(4 4-18)1-42-48(36,37)46-50( 40,41)47-49(38,39)43-2-7- 11(32)13(34)19(45-7)30-5- 26-9-16(30)27-20(22)28-17 (9)35/h3-7,10-13,18-19,31 -34H,1-2H2,(H,36,37)(H,38 ,39)(H,40,41)(H2,21,23,24 )(H3,22,27,28,35)/t6-,7-, 10-,11-,12-,13-,18-,19-/m 1/s1; PMJUJCUPNRCBNP-INFSMZHSSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N= C(NC6=O)N)O)O)O)O)N; NC1=Nc2n(cnc2C(=O)N 1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O )O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@ @H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([ C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)O[P@]( =O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5c nc6c5N=C(NC6=O)N)O)O)O)O)N; NC1=Nc2n(cnc 2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)( =O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O )n5cnc6c(N)ncnc56)[CH](O)[CH]3O |
GUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE |
| 234 |  G4A |
1 | C19 H19 N2 O4 S2 | InChI=1S/C19H18N2O4S2/c1- 20-14-7-2-4-9-16(14)25-18 (20)13-19-21(11-6-12-27(2 2,23)24)15-8-3-5-10-17(15 )26-19/h2-5,7-10,13H,6,11 -12H2,1H3/p+1; AHPYSIGATYXERL-UHFFFAOYSA-O |
CN\1c2ccccc2O/C1=C\c3[n+](c4ccccc4s3)CCC S(=O)(=O)O; c4c3c(O\C(=C/c2sc1ccccc1[n+] 2CCCS(O)(=O)=O)N3C)ccc4; CN1\C(Oc2ccccc1 2)=C\c3sc4ccccc4[n+]3CCC[S](O)(=O)=O; CN 1c2ccccc2OC1=Cc3[n+](c4ccccc4s3)CCCS(=O) (=O)O; CN1C(Oc2ccccc12)=Cc3sc4ccccc4[n+] 3CCC[S](O)(=O)=O |
2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium |
| 235 |  G4P DB04022 ZINC000008217069 |
10 | C10 H17 N5 O17 P4 | InChI=1S/C10H17N5O17P4/c1 1-10-13-7-4(8(17)14-10)12 -2-15(7)9-5(16)6(30-36(26 ,27)32-34(21,22)23)3(29-9 )1-28-35(24,25)31-33(18,1 9)20/h2-3,5-6,9,16H,1H2,( H,24,25)(H,26,27)(H2,18,1 9,20)(H2,21,22,23)(H3,11, 13,14,17)/t3-,5-,6-,9-/m1 /s1; BUFLLCUFNHESEH-UUOKFMHZSA-N |
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O )OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N; NC1= Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O )(=O)O[P](O)(O)=O)[C@@H](O[P@@](O)(=O)O[ P](O)(O)=O)[C@H]3O; NC1=Nc2n(cnc2C(=O)N1 )[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH ](O[P](O)(=O)O[P](O)(O)=O)[CH]3O; O=P(O) (O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C (O)C3OP(=O)(O)OP(=O)(O)O; c1nc2c(n1[C@H] 3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP( =O)(O)O)O[P@](=O)(O)OP(=O)(O)O)O)N=C(NC2 =O)N |
GUANOSINE-5',3'-TETRAPHOSPHATE; guanosine tetraphosphate; ppGpp |
| 236 |  G5B |
2 | C20 H29 Cl2 N O3 | InChI=1S/C20H29Cl2NO3/c1- 10-5-6-15-19(2,3)17(22)13 (21)9-20(15,4)12(10)8-14( 24)11-7-16(25)23-18(11)26 /h11-15,17,24H,1,5-9H2,2- 4H3,(H,23,25,26)/t11-,12+ ,13+,14+,15+,17-,20-/m1/s 1; PPKXULKLJJFMKB-RHKPTJIRSA-N |
CC1(C)[C@H](Cl)[C@@H](Cl)C[C@]2(C)[C@@H] (C[C@H](O)[C@H]3CC(=O)NC3=O)C(=C)CC[C@@H ]12; CC1(C)[CH](Cl)[CH](Cl)C[C]2(C)[CH]( C[CH](O)[CH]3CC(=O)NC3=O)C(=C)CC[CH]12; C[C@]12C[C@@H]([C@H](C([C@@H]1CCC(=C)[C@ @H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)(C)C)Cl) Cl; CC1(C2CCC(=C)C(C2(CC(C1Cl)Cl)C)CC(C3 CC(=O)NC3=O)O)C |
(3~{R})-3-[(1~{S})-2-[(1~{S},4~{a}~{R},6~{S},7~{S},8~{a}~{R})-6,7-bis(chloranyl)-5,5,8~{a}-trimethyl-2-methylidene-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione |
| 237 |  G6M CHEMBL5279278 |
1 | C16 H19 Cl F N3 O4 | InChI=1S/C16H19ClFN3O4/c1 7-8-15(22)19-9-12-10-21(1 6(23)25-12)11-1-2-14(13(1 8)7-11)20-3-5-24-6-4-20/h 1-2,7,12H,3-6,8-10H2,(H,1 9,22)/t12-/m0/s1; BLEAWUVPPDXJFJ-LBPRGKRZSA-N |
c1cc(c(cc1N2C[C@@H](OC2=O)CNC(=O)CCl)F)N 3CCOCC3; c1cc(c(cc1N2CC(OC2=O)CNC(=O)CCl )F)N3CCOCC3; Fc1cc(ccc1N2CCOCC2)N3C[CH]( CNC(=O)CCl)OC3=O; c1c(c(cc(c1)N2C(=O)OC( C2)CNC(CCl)=O)F)N3CCOCC3; Fc1cc(ccc1N2CC OCC2)N3C[C@H](CNC(=O)CCl)OC3=O |
2-chloro-N-({(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide; oxazolidinone antibiotic LZD-6 |
| 238 |  G6P DB02007 ZINC000003875375 |
11 | C6 H13 O9 P | InChI=1S/C6H13O9P/c7-3-2( 1-14-16(11,12)13)15-6(10) 5(9)4(3)8/h2-10H,1H2,(H2, 11,12,13)/t2-,3-,4+,5-,6+ /m1/s1; NBSCHQHZLSJFNQ-DVKNGEFBSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O )O)O)OP(=O)(O)O; O[CH]1O[CH](CO[P](O)(O) =O)[CH](O)[CH](O)[CH]1O; O[C@H]1O[C@H](C O[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O; C (C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O; O=P(O) (O)OCC1OC(O)C(O)C(O)C1O |
6-O-phosphono-alpha-D-glucopyranose; ALPHA-D-GLUCOSE-6-PHOSPHATE; 6-O-phosphono-alpha-D-glucose; 6-O-phosphono-D-glucose; 6-O-phosphono-glucose |
| 239 |  G6V CHEMBL5290585 |
1 | C16 H18 Cl2 F N3 O4 | InChI=1S/C16H18Cl2FN3O4/c 17-14(18)15(23)20-8-11-9- 22(16(24)26-11)10-1-2-13( 12(19)7-10)21-3-5-25-6-4- 21/h1-2,7,11,14H,3-6,8-9H 2,(H,20,23)/t11-/m0/s1; YEXPTKNKQPHGOQ-NSHDSACASA-N |
c1cc(c(cc1N2C[C@@H](OC2=O)CNC(=O)C(Cl)Cl )F)N3CCOCC3; Fc1cc(ccc1N2CCOCC2)N3C[CH]( CNC(=O)C(Cl)Cl)OC3=O; c1cc(c(cc1N2CC(OC2 =O)CNC(=O)C(Cl)Cl)F)N3CCOCC3; c2(N1CC(CN C(=O)C(Cl)Cl)OC1=O)cc(c(cc2)N3CCOCC3)F; Fc1cc(ccc1N2CCOCC2)N3C[C@H](CNC(=O)C(Cl) Cl)OC3=O |
2,2-dichloro-N-({(5S)-3-[3-fluoro-4-(morpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide; oxazolidinone antibiotic LZD-5 |
| 240 |  G7M CHEMBL1232939 DB03593 ZINC000004096273 |
1 | C11 H17 N5 O8 P | InChI=1S/C11H16N5O8P/c1-1 5-3-16(8-5(15)9(19)14-11( 12)13-8)10-7(18)6(17)4(24 -10)2-23-25(20,21)22/h3-4 ,6-7,10,17-18H,2H2,1H3,(H 4-,12,13,14,19,20,21,22)/ p+1/t4-,6-,7-,10-/m1/s1; AOKQNZVJJXPUQA-KQYNXXCUSA-O |
C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CO P(=O)(O)O)O)O; C[n+]1cn([CH]2O[CH](CO[P] (O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13 ; O=P(O)(O)OCC1OC(n2c[n+](C)c3c2N=C(N)NC 3=O)C(O)C1O; C[n+]1cn([C@@H]2O[C@H](CO[P ](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O )c13; C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[ C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O |
N7-METHYL-GUANOSINE-5'-MONOPHOSPHATE |
| 241 |  G80 CHEMBL261309 ZINC000029050999 |
1 | C27 H43 N O4 S | InChI=1S/C27H43NO4S/c1-6- 25(4)15-21(32-22(30)16-33 -19-9-13-28-14-10-19)26(5 )17(2)7-11-27(18(3)24(25) 31)12-8-20(29)23(26)27/h6 ,17-19,21,23-24,28,31H,1, 7-16H2,2-5H3/t17-,18+,21- ,23+,24+,25-,26+,27+/m1/s 1; SFYIAMCXYRXIHH-MLOZCSCMSA-N |
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@ @H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O )CSC4CCNCC4)C; C[CH]1CC[C]23CCC(=O)[CH]2 [C]1(C)[CH](C[C](C)(C=C)[CH](O)[CH]3C)OC (=O)CSC4CCNCC4; O=C1CCC42C1C(C)(C(C)CC2) C(OC(=O)CSC3CCNCC3)CC(\C=C)(C)C(O)C4C; C C1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)O C(=O)CSC4CCNCC4)C; C[C@@H]1CC[C@@]23CCC( =O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C @@H](O)[C@@H]3C)OC(=O)CSC4CCNCC4 |
(3AS,4R,5S,6S,8R,9R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8-YL (PIPERIDIN-4-YLTHIO)ACETATE |
| 242 |  GAI CHEMBL821 DB00536 ZINC000008101126 |
25 | C H5 N3 | InChI=1S/CH5N3/c2-1(3)4/h (H5,2,3,4); ZRALSGWEFCBTJO-UHFFFAOYSA-N |
[N@H]=C(N)N; C(=N)(N)N; NC(N)=N | GUANIDINE |
| 243 |  GAL CHEMBL300520 ZINC000002597049 |
2 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-2-3 (8)4(9)5(10)6(11)12-2/h2- 11H,1H2/t2-,3+,4+,5-,6-/m 1/s1; WQZGKKKJIJFFOK-FPRJBGLDSA-N |
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H] 1O; C(C1C(C(C(C(O1)O)O)O)O)O; OC[CH]1O[C H](O)[CH](O)[CH](O)[CH]1O; OC1C(O)C(OC(O )C1O)CO; C([C@@H]1[C@@H]([C@@H]([C@H]([C @@H](O1)O)O)O)O)O |
beta-D-galactopyranose; beta-D-galactose; D-galactose; galactose |
| 244 |  GCP DB03725 ZINC000008220535 |
1 | C11 H18 N5 O13 P3 | InChI=1S/C11H18N5O13P3/c1 2-11-14-8-5(9(19)15-11)13 -2-16(8)10-7(18)6(17)4(28 -10)1-27-32(25,26)29-31(2 3,24)3-30(20,21)22/h2,4,6 -7,10,17-18H,1,3H2,(H,23, 24)(H,25,26)(H2,20,21,22) (H3,12,14,15,19)/t4-,6-,7 -,10-/m1/s1; PHBDHXOBFUBCJD-KQYNXXCUSA-N |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO [P@](=O)(O)O[P@@](=O)(CP(=O)(O)O)O)O)O)N =C(NC2=O)N; c1nc2c(n1C3C(C(C(O3)COP(=O)( O)OP(=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N; N C1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)( =O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O ; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[ P@@](O)(=O)O[P@@](O)(=O)C[P](O)(O)=O)[C@ @H](O)[C@H]3O; O=P(O)(O)CP(=O)(O)OP(=O)( O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O |
PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER |
| 245 |  GDE CHEMBL288114 ZINC000000001504 |
1 | C7 H6 O5 | InChI=1S/C7H6O5/c8-4-1-3( 7(11)12)2-5(9)6(4)10/h1-2 ,8-10H,(H,11,12); LNTHITQWFMADLM-UHFFFAOYSA-N |
c1c(cc(c(c1O)O)O)C(=O)O; OC(=O)c1cc(O)c( O)c(O)c1; O=C(O)c1cc(O)c(O)c(O)c1 |
3,4,5-trihydroxybenzoic acid; Gallate |
| 246 |  GDP CHEMBL384759 DB04315 ZINC000008215481 |
6 | C10 H15 N5 O11 P2 | InChI=1S/C10H15N5O11P2/c1 1-10-13-7-4(8(18)14-10)12 -2-15(7)9-6(17)5(16)3(25- 9)1-24-28(22,23)26-27(19, 20)21/h2-3,5-6,9,16-17H,1 H2,(H,22,23)(H2,19,20,21) (H3,11,13,14,18)/t3-,5-,6 -,9-/m1/s1; QGWNDRXFNXRZMB-UUOKFMHZSA-N |
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O )O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[ C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C @@H](O)[C@H]3O; NC1=Nc2n(cnc2C(=O)N1)[CH ]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O) [CH]3O; O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c 2N=C(N)NC1=O)C(O)C3O; c1nc2c(n1[C@H]3[C@ @H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)( O)O)O)O)N=C(NC2=O)N |
GUANOSINE-5'-DIPHOSPHATE |
| 247 |  GDZ CHEMBL4544881 |
2 | C21 H21 F N6 O | InChI=1S/C21H21FN6O/c1-14 -11-27-12-15(9-17(22)21(2 7)23-14)18-10-20(29)28-13 -16(3-4-19(28)24-18)26-7- 5-25(2)6-8-26/h3-4,9-13H, 5-8H2,1-2H3; OCIABPGRNCLBEI-UHFFFAOYSA-N |
Cc1cn2cc(cc(c2n1)F)C3=CC(=O)N4C=C(C=CC4= N3)N5CCN(CC5)C; CN1CCN(CC1)C2=CN3C(=O)C= C(N=C3C=C2)c4cn5cc(C)nc5c(F)c4 |
2-(8-fluoranyl-2-methyl-imidazo[1,2-a]pyridin-6-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one; SMN-C5 |
| 248 |  GE1 |
1 | C6 H14 N2 O2 | InChI=1S/C6H14N2O2/c7-3-4 -1-2-5(8)6(9)10-4/h4-6,9H ,1-3,7-8H2/t4-,5+,6-/m0/s 1; FGFITZOBEYBNGG-JKUQZMGJSA-N |
NC[C@@H]1CC[C@@H](N)[C@@H](O)O1; NC[CH]1 CC[CH](N)[CH](O)O1; OC1OC(CN)CCC1N; C1C[ C@H]([C@H](O[C@@H]1CN)O)N; C1CC(C(OC1CN) O)N |
2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranose; 3,4-DIDEOXY-2,6-AMINO-ALPHA-D GALACTOPYRANOSE; 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexose; 2,6-diamino-2,3,4,6-tetradeoxy-D-erythro-hexose; 2,6-diamino-2,3,4,6-tetradeoxy-erythro-hexose |
| 249 |  GE2 |
1 | C6 H14 N2 O | InChI=1S/C6H14N2O/c7-4-1- 5(8)3-6(9)2-4/h4-6,9H,1-3 ,7-8H2/t4-,5+,6-; ORKQZIAHTZABIG-FPFOFBBKSA-N |
C1[C@H](CC(C[C@H]1N)O)N; OC1CC(N)CC(N)C1 ; C1C(CC(CC1N)O)N; N[C@@H]1C[C@H](N)C[C@ H](O)C1; N[CH]1C[CH](N)C[CH](O)C1 |
3,5-DIAMINO-CYCLOHEXANOL |
| 250 |  GE3 |
1 | C7 H15 N O4 | InChI=1S/C7H15NO4/c1-7(11 )3-12-6(10)4(9)5(7)8-2/h4 -6,8-11H,3H2,1-2H3/t4-,5- ,6+,7+/m1/s1; VXWORWYFOFDZLY-JWXFUTCRSA-N |
CC1(COC(C(C1NC)O)O)O; CN[C@@H]1[C@@H](O) [C@@H](O)OC[C@]1(C)O; CN[CH]1[CH](O)[CH] (O)OC[C]1(C)O; OC1C(NC)C(O)(COC1O)C; C[C @@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O)O |
3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranose; 5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL; 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinose; 3-deoxy-4-C-methyl-3-(methylamino)-L-arabinose; 3-deoxy-4-C-methyl-3-(methylamino)-arabinose |
| 251 |  GE6 CHEMBL3818050 |
1 | C10 H15 F N3 O15 P3 | InChI=1S/C10H15FN3O15P3/c 11-4-1-14(9(18)5(13-4)8(1 2)17)10-7(16)6(15)3(27-10 )2-26-31(22,23)29-32(24,2 5)28-30(19,20)21/h1,3,6-7 ,10,15-16H,2H2,(H2,12,17) (H,22,23)(H,24,25)(H2,19, 20,21)/t3-,6-,7-,10-/m1/s 1; UUKPXXBDUCDZDA-KAFVXXCXSA-N |
C1=C(N=C(C(=O)N1C2C(C(C(O2)COP(=O)(O)OP( =O)(O)OP(=O)(O)O)O)O)C(=O)N)F; NC(=O)C1= NC(=CN([C@@H]2O[C@H](CO[P](O)(=O)O[P](O) (=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O)F ; C1=C(N=C(C(=O)N1[C@H]2[C@@H]([C@@H]([C @H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O )C(=O)N)F; NC(=O)C1=NC(=CN([CH]2O[CH](CO [P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O )[CH]2O)C1=O)F |
[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonyl-5-fluoranyl-2-oxidanylidene-pyrazin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
| 252 |  GET CHEMBL215226 DB04263 ZINC000043543817 |
66 | C20 H40 N4 O10 | InChI=1S/C20H40N4O10/c1-6 (25)14-11(27)10(26)9(23)1 8(32-14)33-15-7(21)4-8(22 )16(12(15)28)34-19-13(29) 17(24-3)20(2,30)5-31-19/h 6-19,24-30H,4-5,21-23H2,1 -3H3/t6-,7+,8-,9-,10-,11+ ,12+,13-,14-,15-,16+,17-, 18-,19-,20+/m1/s1; BRZYSWJRSDMWLG-DJWUNRQOSA-N |
C[C@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O 1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[ C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N )N)N)O)O)O; CN[CH]1[CH](O)[CH](OC[C]1(C) O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH]( [CH](C)O)[CH](O)[CH](O)[CH]3N)[CH]2O; CC (C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3 )(C)O)NC)O)N)N)N)O)O)O; O(C2C(O)C(OC1OC( C(O)C)C(O)C(O)C1N)C(N)CC2N)C3OCC(O)(C(NC )C3O)C; 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 ]3O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@ H]3N)[C@@H]2O |
GENETICIN; G418 |
| 253 |  GH3 CHEMBL480707 ZINC000031430873 |
2 | C10 H16 N5 O13 P3 | InChI=1S/C10H16N5O13P3/c1 1-10-13-7-6(8(17)14-10)12 -3-15(7)9-5(16)1-4(26-9)2 -25-30(21,22)28-31(23,24) 27-29(18,19)20/h3-5,9,16H ,1-2H2,(H,21,22)(H,23,24) (H2,18,19,20)(H3,11,13,14 ,17)/t4-,5+,9+/m0/s1; QGYIFQKZZSSUCR-OBXARNEKSA-N |
c1nc2c(n1[C@H]3[C@@H](C[C@H](O3)CO[P@](= O)(O)O[P@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O) N; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2c nc1c2N=C(N)NC1=O)C(O)C3; NC1=Nc2n(cnc2C( =O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O) O[P](O)(O)=O)C[CH]3O; NC1=Nc2n(cnc2C(=O) N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O) (=O)O[P](O)(O)=O)C[C@H]3O; c1nc2c(n1C3C( CC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N= C(NC2=O)N |
3'-DEOXY-GUANOSINE-5'-TRIPHOSPHATE |
| 254 |  GIR CHEMBL1171272 ZINC000017192049 |
1 | C6 H11 Cl N4 O | InChI=1S/C6H11ClN4O/c7-3( 1-8)5(12)4-2-10-6(9)11-4/ h2-3,5,12H,1,8H2,(H3,9,10 ,11)/t3-,5+/m0/s1; YILCGOCHVFQMTC-WVZVXSGGSA-N |
c1c([nH]c(n1)N)C(C(CN)Cl)O; NC[C@H](Cl)[ C@@H](O)c1[nH]c(N)nc1; NC[CH](Cl)[CH](O) c1[nH]c(N)nc1; ClC(C(O)c1cnc(N)n1)CN; c1 c([nH]c(n1)N)[C@@H]([C@H](CN)Cl)O |
GIRODAZOLE |
| 255 |  GLC CHEMBL423707 ZINC000003861213 |
2 | C6 H12 O6 | InChI=1S/C6H12O6/c7-1-2-3 (8)4(9)5(10)6(11)12-2/h2- 11H,1H2/t2-,3-,4+,5-,6+/m 1/s1; WQZGKKKJIJFFOK-DVKNGEFBSA-N |
C(C1C(C(C(C(O1)O)O)O)O)O; C([C@@H]1[C@H] ([C@@H]([C@H]([C@H](O1)O)O)O)O)O; OC[CH] 1O[CH](O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O [C@H](O)[C@H](O)[C@@H](O)[C@@H]1O; OC1C( O)C(OC(O)C1O)CO |
alpha-D-glucopyranose; alpha-D-glucose; D-glucose; glucose |
| 256 |  GLN CHEMBL930 DB00130 ZINC000001532526 |
10 | C5 H10 N2 O3 | InChI=1S/C5H10N2O3/c6-3(5 (9)10)1-2-4(7)8/h3H,1-2,6 H2,(H2,7,8)(H,9,10)/t3-/m 0/s1; ZDXPYRJPNDTMRX-VKHMYHEASA-N |
C(CC(=O)N)C(C(=O)O)N; C(CC(=O)N)[C@@H](C (=O)O)N; O=C(N)CCC(N)C(=O)O; N[CH](CCC(N )=O)C(O)=O; N[C@@H](CCC(N)=O)C(O)=O |
GLUTAMINE |
| 257 |  GLP DB02657 ZINC000004097103 |
24 | C6 H14 N O8 P | InChI=1S/C6H14NO8P/c7-3-5 (9)4(8)2(15-6(3)10)1-14-1 6(11,12)13/h2-6,8-10H,1,7 H2,(H2,11,12,13)/t2-,3-,4 -,5-,6+/m1/s1; XHMJOUIAFHJHBW-UKFBFLRUSA-N |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N )O)O)OP(=O)(O)O; N[CH]1[CH](O)O[CH](CO[P ](O)(O)=O)[CH](O)[CH]1O; C(C1C(C(C(C(O1) O)N)O)O)OP(=O)(O)O; N[C@H]1[C@@H](O)O[C@ H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O; O=P( O)(O)OCC1OC(O)C(N)C(O)C1O |
2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose; GLUCOSAMINE 6-PHOSPHATE; 6-O-phosphono-alpha-D-glucosamine; 2-amino-2-deoxy-6-O-phosphono-alpha-D-glucose; 2-amino-2-deoxy-6-O-phosphono-D-glucose; 2-amino-2-deoxy-6-O-phosphono-glucose |
| 258 |  GLY CHEMBL773 DB00145 ZINC000004658552 |
17 | C2 H5 N O2 | InChI=1S/C2H5NO2/c3-1-2(4 )5/h1,3H2,(H,4,5); DHMQDGOQFOQNFH-UHFFFAOYSA-N |
C(C(=O)O)N; NCC(O)=O; O=C(O)CN | GLYCINE |
| 259 |  GMI |
2 | C13 H21 N4 O6 P2 S | InChI=1S/C13H20N4O6P2S/c1 -9-12(3-4-23-25(21,22)8-2 4(18,19)20)26-7-17(9)6-11 -5-15-10(2)16-13(11)14/h5 ,7H,3-4,6,8H2,1-2H3,(H4-, 14,15,16,18,19,20,21,22)/ p+1; NSFCGDWNWBEOER-UHFFFAOYSA-O |
Cc1ncc(C[n+]2csc(CCO[P](O)(=O)C[P](O)(O) =O)c2C)c(N)n1; O=P(O)(O)CP(=O)(O)OCCc1sc [n+](Cc2cnc(C)nc2N)c1C; Cc1c(sc[n+]1Cc2c nc(nc2N)C)CCOP(=O)(CP(=O)(O)O)O |
[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl]ethoxy-oxidanyl-phosphoryl]methylphosphonic acid |
| 260 |  GMP CHEMBL375655 DB02857 ZINC000001550030 |
3 | C10 H13 N5 O5 | InChI=1S/C10H13N5O5/c11-1 0-13-7-4(8(19)14-10)12-2- 15(7)9-6(18)5(17)3(1-16)2 0-9/h2-3,5-6,9,16-18H,1H2 ,(H3,11,13,14,19)/t3-,5-, 6-,9-/m1/s1; NYHBQMYGNKIUIF-UUOKFMHZSA-N |
c1nc2c(n1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C @@H](O)[C@H]3O; O=C1c2ncn(c2N=C(N)N1)C3O C(C(O)C3O)CO; c1nc2c(n1[C@H]3[C@@H]([C@@ H]([C@H](O3)CO)O)O)N=C(NC2=O)N; NC1=Nc2n (cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O |
GUANOSINE |
| 261 |  GND |
2 | C6 H15 N4 O2 | InChI=1S/C6H14N4O2/c7-4(5 (11)12)2-1-3-10-6(8)9/h4H ,1-3,7H2,(H,11,12)(H4,8,9 ,10)/p+1/t4-/m0/s1; ODKSFYDXXFIFQN-BYPYZUCNSA-O |
[H]/N=C(/N)\NCCC[C@@H](C(=O)O)[NH3+]; [H ]N=C(N)NCCCC(C(=O)O)[NH3+]; O=C(O)C(CCCN C(=[N@H])N)[NH3+]; NC(=N)NCCC[CH]([NH3+] )C(O)=O; NC(=N)NCCC[C@H]([NH3+])C(O)=O |
2-AMINO-5-GUANIDINO-PENTANOIC ACID; L-argininium(2+); L-argininediium |
| 262 |  GNG CHEMBL68908 ZINC000000404256 |
14 | C10 H13 N5 O4 | InChI=1S/C10H13N5O4/c11-1 0-13-8-7(9(18)14-10)12-3- 15(8)6-1-4(17)5(2-16)19-6 /h3-6,16-17H,1-2H2,(H3,11 ,13,14,18)/t4-,5+,6+/m0/s 1; YKBGVTZYEHREMT-KVQBGUIXSA-N |
c1nc2c(n1C3CC(C(O3)CO)O)NC(=NC2=O)N; O=C 3N=C(N)Nc1c3ncn1C2OC(C(O)C2)CO; NC1=NC(= O)c2ncn([CH]3C[CH](O)[CH](CO)O3)c2N1; c1 nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)NC(=N C2=O)N; NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[ C@@H](CO)O3)c2N1 |
2'-DEOXY-GUANOSINE |
| 263 |  GNP CHEMBL1233085 DB02082 ZINC000037868676 |
2 | C10 H17 N6 O13 P3 | InChI=1S/C10H17N6O13P3/c1 1-10-13-7-4(8(19)14-10)12 -2-16(7)9-6(18)5(17)3(28- 9)1-27-32(25,26)29-31(23, 24)15-30(20,21)22/h2-3,5- 6,9,17-18H,1H2,(H,25,26)( H3,11,13,14,19)(H4,15,20, 21,22,23,24)/t3-,5-,6-,9- /m1/s1; UQABYHGXWYXDTK-UUOKFMHZSA-N |
O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1 c2N=C(N)NC1=O)C(O)C3O; c1nc2c(n1[C@H]3[C @@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@] (=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N; c1nc2 c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O )O)O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O) N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O) (=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O; NC1=N c2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O [P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O |
PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER |
| 264 |  GOL CHEMBL692 DB09462 ZINC000000895048 |
39 | C3 H8 O3 | InChI=1S/C3H8O3/c4-1-3(6) 2-5/h3-6H,1-2H2; PEDCQBHIVMGVHV-UHFFFAOYSA-N |
C(C(CO)O)O; OCC(O)CO | GLYCEROL; GLYCERIN; PROPANE-1,2,3-TRIOL |
| 265 |  GP3 DB03931 ZINC000085426282 |
15 | C20 H27 N10 O18 P3 | InChI=1S/C20H27N10O18P3/c 21-19-25-13-7(15(35)27-19 )23-3-29(13)17-11(33)9(31 )5(45-17)1-43-49(37,38)47 -51(41,42)48-50(39,40)44- 2-6-10(32)12(34)18(46-6)3 0-4-24-8-14(30)26-20(22)2 8-16(8)36/h3-6,9-12,17-18 ,31-34H,1-2H2,(H,37,38)(H ,39,40)(H,41,42)(H3,21,25 ,27,35)(H3,22,26,28,36)/t 5-,6-,9-,10-,11-,12-,17-, 18-/m1/s1; AAXYAFFKOSNMEB-MHARETSRSA-N |
NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@ ](O)(=O)O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H ]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC( =Nc56)N)[C@@H](O)[C@H]3O; c1nc2c(n1[C@H] 3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP (=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]( [C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N= C(NC2=O)N; c1nc2c(n1C3C(C(C(O3)COP(=O)(O )OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5 N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)N; NC1=Nc2 n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P ](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[ CH]4O)n5cnc6C(=O)NC(=Nc56)N)[CH](O)[CH]3 O |
DIGUANOSINE-5'-TRIPHOSPHATE |
| 266 |  GTP CHEMBL1233147 DB04137 ZINC000060094177 |
108 | C10 H16 N5 O14 P3 | InChI=1S/C10H16N5O14P3/c1 1-10-13-7-4(8(18)14-10)12 -2-15(7)9-6(17)5(16)3(27- 9)1-26-31(22,23)29-32(24, 25)28-30(19,20)21/h2-3,5- 6,9,16-17H,1H2,(H,22,23)( H,24,25)(H2,19,20,21)(H3, 11,13,14,18)/t3-,5-,6-,9- /m1/s1; XKMLYUALXHKNFT-UUOKFMHZSA-N |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO [P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N= C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O [C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)= O)[C@@H](O)[C@H]3O; NC1=Nc2n(cnc2C(=O)N1 )[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P]( O)(O)=O)[CH](O)[CH]3O; c1nc2c(n1C3C(C(C( O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C (NC2=O)N; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC 3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O |
GUANOSINE-5'-TRIPHOSPHATE |
| 267 |  GUN CHEMBL219568 DB02377 ZINC000000895129 |
29 | C5 H5 N5 O | InChI=1S/C5H5N5O/c6-5-9-3 -2(4(11)10-5)7-1-8-3/h1H, (H4,6,7,8,9,10,11); UYTPUPDQBNUYGX-UHFFFAOYSA-N |
NC1=Nc2[nH]cnc2C(=O)N1; O=C1c2ncnc2N=C(N 1)N; c1[nH]c2c(n1)C(=O)NC(=N2)N |
GUANINE |
| 268 |  GZ4 |
2 | C21 H21 N4 O2 | InChI=1S/C21H20N4O2/c1-13 -11-16-17(12-14(13)2)25(1 0-6-9-15-7-4-3-5-8-15)19- 18(22-16)20(26)24-21(27)2 3-19/h3-5,7-8,11-12H,6,9- 10H2,1-2H3,(H,24,26,27)/p +1; LVUMBLZQGDFTPC-UHFFFAOYSA-O |
c13C(NC(=O)Nc1[n+](c2cc(C)c(cc2n3)C)CCCc 4ccccc4)=O; Cc1cc2c(cc1C)[n+](c3c(n2)C(= O)NC(=O)N3)CCCc4ccccc4; Cc1cc2nc3C(=O)NC (=O)Nc3[n+](CCCc4ccccc4)c2cc1C |
7,8-dimethyl-2,4-dioxo-10-(3-phenylpropyl)-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium |
| 269 |  GZ6 |
8 | C H6 N3 | InChI=1S/CH5N3/c2-1(3)4/h (H5,2,3,4)/p+1; ZRALSGWEFCBTJO-UHFFFAOYSA-O |
C(=[NH2+])(N)N; NC(N)=[NH2+]; C(\N)(N)=[ NH2+] |
Guanidinium |
| 270 |  GZ7 |
2 | C23 H30 N5 O4 | InChI=1S/C23H29N5O4/c1-14 -12-17-18(13-16(14)24-15- 8-5-6-9-15)28(11-7-3-2-4- 10-19(29)30)21-20(25-17)2 2(31)27-23(32)26-21/h12-1 3,15H,2-11H2,1H3,(H3,24,2 6,27,29,30,31,32)/p+1; AJTKEKBUVMMJJR-UHFFFAOYSA-O |
c1(c2c(nc(n1)O)[n+](CCCCCCC(=O)O)c3cc(c( cc3n2)C)NC4CCCC4)O; Cc1cc2c(cc1NC3CCCC3) [n+](c4c(n2)c(nc(n4)O)O)CCCCCCC(=O)O; Cc 1cc2nc3c(O)nc(O)nc3[n+](CCCCCCC(O)=O)c2c c1NC4CCCC4 |
10-(6-carboxyhexyl)-8-(cyclopentylamino)-2,4-dihydroxy-7-methylbenzo[g]pteridin-10-ium |
| 271 |  GZG |
2 | C25 H27 N5 O4 | InChI=1S/C25H27N5O4/c1-16 -13-19-20(14-17(16)2)30(2 3-22(26-19)24(33)28-25(34 )27-23)12-11-29(10-6-9-21 (31)32)15-18-7-4-3-5-8-18 /h3-5,7-8,13-14H,6,9-12,1 5H2,1-2H3,(H,31,32)(H,28, 33,34); UHJZDXGBGFJXSS-UHFFFAOYSA-N |
Cc1cc2N=C3C(=O)NC(=O)N=C3N(CCN(CCCC(O)=O )Cc4ccccc4)c2cc1C; Cc1cc2c(cc1C)N(C3=NC( =O)NC(=O)C3=N2)CCN(CCCC(=O)O)Cc4ccccc4; C(N(Cc1ccccc1)CCCC(=O)O)CN3c4c(N=C2C(NC( =O)N=C23)=O)cc(c(c4)C)C |
4-{benzyl[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]amino}butanoic acid |
| 272 |  H4B CHEMBL1201774 DB00360 ZINC000013585233 |
4 | C9 H15 N5 O3 | InChI=1S/C9H15N5O3/c1-3(1 5)6(16)4-2-11-7-5(12-4)8( 17)14-9(10)13-7/h3-4,6,12 ,15-16H,2H2,1H3,(H4,10,11 ,13,14,17)/t3-,4+,6-/m0/s 1; FNKQXYHWGSIFBK-RPDRRWSUSA-N |
O=C1C=2NC(CNC=2N=C(N1)N)C(O)C(O)C; CC(C( C1CNC2=C(N1)C(=O)NC(=N2)N)O)O; C[C@@H]([ C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O; C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)N C(=N2)N; C[CH](O)[CH](O)[CH]1CNC2=C(N1)C (=O)NC(=N2)N |
5,6,7,8-TETRAHYDROBIOPTERIN |
| 273 |  H8Q |
2 | C53 H67 N9 O10 S | InChI=1S/C53H67N9O10S/c1- 6-37-50(68)61-23-11-14-38 (61)51(69)59(5)40(26-32-1 6-18-36(19-17-32)58(3)4)5 2(70)62-28-35(30-73-43-29 -60-24-20-33(43)21-25-60) 42(64)27-39(62)47(65)57-4 5(34-12-8-7-9-13-34)53(71 )72-31(2)44(48(66)55-37)5 6-49(67)46-41(63)15-10-22 -54-46/h7-10,12-13,15-19, 22,31,33,35,37-40,43-45,6 3H,6,11,14,20-21,23-30H2, 1-5H3,(H,55,66)(H,56,67)( H,57,65)/t31-,35+,37+,38+ ,39-,40-,43+,44-,45-/m0/s 1; WTHRRGMBUAHGNI-QGNGWGIWSA-N |
CC[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N([C@H](C (=O)N3C[C@@H](C(=O)C[C@H]3C(=O)N[C@H](C( =O)O[C@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4 )O)C)c5ccccc5)CS[C@@H]6CN7CCC6CC7)Cc8ccc (cc8)N(C)C)C; CC[CH]1NC(=O)[CH](NC(=O)c2 ncccc2O)[CH](C)OC(=O)[CH](NC(=O)[CH]3CC( =O)[CH](CS[CH]4CN5CCC4CC5)CN3C(=O)[CH](C c6ccc(cc6)N(C)C)N(C)C(=O)[CH]7CCCN7C1=O) c8ccccc8; CCC1C(=O)N2CCCC2C(=O)N(C(C(=O) N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)N C(=O)c4c(cccn4)O)C)c5ccccc5)CSC6CN7CCC6C C7)Cc8ccc(cc8)N(C)C)C; CC[C@H]1NC(=O)[C@ @H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@@H] (NC(=O)[C@@H]3CC(=O)[C@@H](CS[C@@H]4CN5C CC4CC5)CN3C(=O)[C@H](Cc6ccc(cc6)N(C)C)N( C)C(=O)[C@H]7CCCN7C1=O)c8ccccc8 |
~{N}-[(3~{S},6~{R},12~{R},15~{S},16~{S},19~{S},22~{S},25~{S})-25-[[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptakis(oxidanylidene)-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide; quinupristin |
| 274 |  H8T |
1 | C28 H33 N3 O7 | InChI=1S/C28H33N3O7/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/h5-10,12-13,16- 17,19-20,26,32H,11,14-15H 2,1-4H3,(H,29,34)/b7-5+,1 0-9+,18-13+/t19-,20-,26-/ m1/s1; CNTGCXRBDCXZRN-FQTGFAPKSA-N |
C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(= O)Cc2nc(co2)C(=O)n3cccc3C(=O)O[C@@H]1C(C )C)O)/C; CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2 nc(co2)C(=O)n3cccc3C(=O)OC1C(C)C)O)C; CC (C)[CH]1OC(=O)c2cccn2C(=O)c3coc(CC(=O)C[ CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n3; CC(C )[C@H]1OC(=O)c2cccn2C(=O)c3coc(CC(=O)C[C @H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1C)n3 |
Virginiamycin M |
| 275 |  HCU |
2 | C10 H16 N5 O6 P | InChI=1S/C10H16N5O6P/c11- 10-13-8-7(9(17)14-10)12-5 -15(8)2-1-6(3-16)4-21-22( 18,19)20/h5-6,16H,1-4H2,( H2,18,19,20)(H3,11,13,14, 17)/t6-/m1/s1; BLURMGIBVBRPQT-ZCFIWIBFSA-N |
c1nc2c(n1CC[C@H](CO)COP(=O)(O)O)NC(=NC2= O)N; c1nc2c(n1CCC(CO)COP(=O)(O)O)NC(=NC2 =O)N; NC1=NC(=O)c2ncn(CC[CH](CO)CO[P](O) (O)=O)c2N1; NC1=NC(=O)c2ncn(CC[C@H](CO)C O[P](O)(O)=O)c2N1 |
[(2R)-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate; Penciclovir phosphate |
| 276 |  HEZ CHEMBL458616 DB02210 ZINC000001555566 |
1 | C6 H14 O2 | InChI=1S/C6H14O2/c7-5-3-1 -2-4-6-8/h7-8H,1-6H2; XXMIOPMDWAUFGU-UHFFFAOYSA-N |
C(CCCO)CCO; OCCCCCCO | HEXANE-1,6-DIOL |
| 277 |  HG |
8 | Hg | InChI=1S/Hg/q+2; BQPIGGFYSBELGY-UHFFFAOYSA-N |
[Hg++]; [Hg+2] | MERCURY (II) ION |
| 278 |  HGR ZINC000263620693 |
17 | C23 H29 N O12 | InChI=1S/C23H29NO12/c1-8( 22(32)24-13-14(27)16(29)2 1-20(15(13)28)33-7-34-21) 5-10-3-4-12(11(26)6-10)35 -23-18(31)17(30)19(36-23) 9(2)25/h4-6,13-21,23,27-3 1H,3,7H2,1-2H3,(H,24,32)/ b8-5+/t13-,14+,15-,16-,17 +,18+,19-,20+,21-,23-/m1/ s1; LDTRVHIISSLXOQ-IIHALWDASA-N |
CC(=O)[C@H]1O[C@@H](OC2=CCC(=CC2=O)/C=C( C)/C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4O CO[C@H]4[C@@H]3O)[C@@H](O)[C@@H]1O; CC(= CC1=CC(=O)C(=CC1)OC2C(C(C(O2)C(=O)C)O)O) C(=O)NC3C(C(C4C(C3O)OCO4)O)O; C/C(=C\C1= CC(=O)C(=CC1)O[C@H]2[C@H]([C@@H]([C@H](O 2)C(=O)C)O)O)/C(=O)N[C@@H]3[C@@H]([C@H]( [C@@H]4[C@H]([C@@H]3O)OCO4)O)O; CC(=O)[C H]1O[CH](OC2=CCC(=CC2=O)C=C(C)C(=O)N[CH] 3[CH](O)[CH](O)[CH]4OCO[CH]4[CH]3O)[CH]( O)[CH]1O; C=1C(=O)C(=CCC=1[C@H]=C(C(NC3C (O)C(C2C(OCO2)C3O)O)=O)C)OC4OC(C(O)C4O)C (C)=O |
Hygromycin A |
| 279 |  HJO |
1 | C21 H41 N5 O8 | InChI=1S/C21H41N5O8/c1-9( 27)26-13-6-12(24)16(33-19 -11(23)5-4-10(7-22)32-19) 14(28)17(13)34-20-15(29)1 8(25-3)21(2,30)8-31-20/h1 0-20,25,28-30H,4-8,22-24H 2,1-3H3,(H,26,27)/t10-,11 +,12-,13+,14+,15+,16-,17+ ,18+,19+,20+,21-/m0/s1; NVWHEJSLTXSZGG-RKWCMCGNSA-N |
CC(=O)N[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H ]1O[C@@H]2[C@@H]([C@H](C(CO2)(C)O)NC)O)O )O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N; CN[CH ]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O)[C H](O[CH]3O[CH](CN)CC[CH]3N)[CH](N)C[CH]2 NC(C)=O; CC(=O)NC1CC(C(C(C1OC2C(C(C(CO2) (C)O)NC)O)O)OC3C(CCC(O3)CN)N)N; CN[C@@H] 1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H] (O)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@ @H](N)C[C@H]2NC(C)=O |
N-[(1R,2R,3R,4S,5S)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[(2R,3R,4R)-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]ethanamide |
| 280 |  HJR |
1 | C20 H37 F3 N4 O8 S | InChI=1S/C20H37F3N4O8S/c1 -19(29)9-32-15(7-13(19)26 -2)35-18-12(27-36(30,31)2 0(21,22)23)6-11(25)17(16( 18)28)34-14-5-3-4-10(8-24 )33-14/h10-18,26-29H,3-9, 24-25H2,1-2H3/t10-,11+,12 +,13-,14+,15+,16+,17-,18+ ,19-/m0/s1; KKFADIKIUKLKMG-OOFUMXBDSA-N |
CC1(COC(CC1NC)OC2C(CC(C(C2O)OC3CCCC(O3)C N)N)NS(=O)(=O)C(F)(F)F)O; CN[C@H]1C[C@H] (OC[C@]1(C)O)O[C@H]2[C@H](O)[C@@H](O[C@@ H]3CCC[C@@H](CN)O3)[C@H](N)C[C@H]2N[S](= O)(=O)C(F)(F)F; C[C@@]1(CO[C@@H](C[C@@H] 1NC)O[C@@H]2[C@@H](C[C@H]([C@@H]([C@H]2O )O[C@@H]3CCC[C@H](O3)CN)N)NS(=O)(=O)C(F) (F)F)O; CN[CH]1C[CH](OC[C]1(C)O)O[CH]2[C H](O)[CH](O[CH]3CCC[CH](CN)O3)[CH](N)C[C H]2N[S](=O)(=O)C(F)(F)F |
N-[(1R,2R,3R,4S,5R)-4-[(2R,6S)-6-(aminomethyl)oxan-2-yl]oxy-5-azanyl-2-[(2R,4S,5R}-5-methyl-4-(methylamino)-5-oxidanyl-oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide |
| 281 |  HKO |
1 | C24 H40 N6 O9 S | InChI=1S/C24H40N6O9S/c1-2 8-21-18(32)23(37-16-8-24( 16,21)33)39-20-15(30-40(3 4,35)12-3-2-6-29-10-12)7- 14(27)19(17(20)31)38-22-1 3(26)5-4-11(9-25)36-22/h2 -3,6,10-11,13-23,28,30-33 H,4-5,7-9,25-27H2,1H3/t11 -,13+,14+,15+,16-,17+,18- ,19-,20+,21-,22+,23+,24-/ m0/s1; PLNNWXHFRHQFIG-QUYPYEIISA-N |
CN[CH]1[CH](O)[CH](O[CH]2C[C]12O)O[CH]3[ CH](C[CH](N)[CH](O[CH]4O[CH](CN)CC[CH]4N )[CH]3O)N[S](=O)(=O)c5cccnc5; CN[C@H]1[C @H](O)[C@H](O[C@H]2C[C@@]12O)O[C@@H]3[C@ @H](C[C@@H](N)[C@H](O[C@H]4O[C@H](CN)CC[ C@H]4N)[C@H]3O)N[S](=O)(=O)c5cccnc5; CNC 1C(C(OC2C1(C2)O)OC3C(CC(C(C3O)OC4C(CCC(O 4)CN)N)N)NS(=O)(=O)c5cccnc5)O; CN[C@H]1[ C@@H]([C@H](OC2[C@]1(C2)O)O[C@@H]3[C@@H] (C[C@H]([C@@H]([C@H]3O)O[C@@H]4[C@@H](CC [C@H](O4)CN)N)N)NS(=O)(=O)c5cccnc5)O |
N-[(1R,2R,3R,4S,5R)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[[(3S,4S,5S,6R)-5-(methylamino)-4,6-bis(oxidanyl)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3-oxidanyl-cyclohexyl]pyridine-3-sulfonamide |
| 282 |  HLV CHEMBL5272748 ZINC000012360277 |
2 | C14 H13 N O2 | InChI=1S/C14H13NO2/c15-7- 8-16-10-5-6-14-12(9-10)11 -3-1-2-4-13(11)17-14/h1-6 ,9H,7-8,15H2; LFVBNMSDBXKNRO-UHFFFAOYSA-N |
c12cc(ccc1oc3c2cccc3)OCCN; c1ccc2c(c1)c3 cc(ccc3o2)OCCN; NCCOc1ccc2oc3ccccc3c2c1 |
2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine |
| 283 |  HMJ |
1 | C16 H17 N O2 | InChI=1S/C16H17NO2/c1-17( 2)9-10-18-12-7-8-16-14(11 -12)13-5-3-4-6-15(13)19-1 6/h3-8,11H,9-10H2,1-2H3; GQEGJXFTHBKSKR-UHFFFAOYSA-N |
CN(C)CCOc1ccc2c(c1)c3ccccc3o2; c1c(OCCN( C)C)ccc3c1c2c(cccc2)o3; CN(C)CCOc1ccc2oc 3ccccc3c2c1 |
2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine |
| 284 |  HMT CHEMBL46286 DB04865 ZINC000026011099 |
7 | C29 H39 N O9 | InChI=1S/C29H39NO9/c1-27( 2,33)8-5-10-29(34,16-23(3 1)36-4)26(32)39-25-22(35- 3)15-28-9-6-11-30(28)12-7 -18-13-20-21(38-17-37-20) 14-19(18)24(25)28/h13-15, 24-25,33-34H,5-12,16-17H2 ,1-4H3/t24-,25-,28+,29-/m 1/s1; HYFHYPWGAURHIV-JFIAXGOJSA-N |
CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2c3cc4c(cc 3CCN5C2(CCC5)C=C1OC)OCO4)O)O; O=C(OC)CC( O)(C(=O)OC5C(OC)=CC41N(CCC1)CCc3c(cc2OCO c2c3)C45)CCCC(O)(C)C; CC(C)(CCC[C@@](CC( =O)OC)(C(=O)O[C@H]1[C@H]2c3cc4c(cc3CC[N@ @]5[C@@]2(CCC5)C=C1OC)OCO4)O)O; COC(=O)C [C](O)(CCCC(C)(C)O)C(=O)O[CH]1[CH]2c3cc4 OCOc4cc3CCN5CCC[C]25C=C1OC; COC(=O)C[C@] (O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4O COc4cc3CCN5CCC[C@]25C=C1OC |
(3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine; Homoharringtonine; Cephalotaxine; [3(R)]-4-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate |
| 285 |  HMV |
1 | C16 H18 N2 O | InChI=1S/C16H18N2O/c1-18( 2)9-10-19-12-7-8-16-14(11 -12)13-5-3-4-6-15(13)17-1 6/h3-8,11,17H,9-10H2,1-2H 3; IIXIJWXGDDCXBA-UHFFFAOYSA-N |
CN(C)CCOc1ccc2c(c1)c3ccccc3[nH]2; c1c(cc c3c1c2ccccc2n3)OCCN(C)C; CN(C)CCOc1ccc2[ nH]c3ccccc3c2c1 |
2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine |
| 286 |  HN8 CHEMBL401114 ZINC000002004156 |
2 | C17 H19 N O4 | InChI=1S/C17H19NO4/c1-20- 11-2-3-17-12-6-14-13(21-9 -22-14)4-10(12)7-18(8-16( 17)19)15(17)5-11/h2-4,6,1 1,15-16,19H,5,7-9H2,1H3/t 11-,15+,16+,17+/m1/s1; YGPRSGKVLATIHT-HSHDSVGOSA-N |
COC1CC2C3(C=C1)c4cc5c(cc4CN2CC3O)OCO5; C O[C@H]1C[C@@H]2[N@@]3C[C@H](O)[C@@]2(C=C 1)c4cc5OCOc5cc4C3; CO[C@H]1C[C@H]2[C@]3( C=C1)c4cc5c(cc4CN2C[C@@H]3O)OCO5; CO[CH] 1C[CH]2[N]3C[CH](O)[C]2(C=C1)c4cc5OCOc5c c4C3 |
Haemanthamine; Haemanthamin; Natalensin; 3-Epicrinamine |
| 287 |  HNG CHEMBL1235432 DB03304 ZINC000003869370 |
1 | 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]c2NC(=NC(=O)c12)N; c1c(c2c([nH] 1)NC(=NC2=O)N)CN; N2=C(Nc1ncc(c1C2=O)CN) N |
2-amino-5-(aminomethyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one; PreQ1 |
| 288 |  HPA CHEMBL1427 DB04076 ZINC000018153302 |
12 | C5 H4 N4 O | InChI=1S/C5H4N4O/c10-5-3- 4(7-1-6-3)8-2-9-5/h1-2H,( H2,6,7,8,9,10); FDGQSTZJBFJUBT-UHFFFAOYSA-N |
O=C1c2c(N=CN1)ncn2; c1[nH]c2c(n1)N=CNC2= O; O=C1NC=Nc2nc[nH]c12 |
HYPOXANTHINE |
| 289 |  HRG CHEMBL589752 DB03974 ZINC000001529320 |
1 | C7 H16 N4 O2 | InChI=1S/C7H16N4O2/c8-5(6 (12)13)3-1-2-4-11-7(9)10/ h5H,1-4,8H2,(H,12,13)(H4, 9,10,11)/t5-/m0/s1; QUOGESRFPZDMMT-YFKPBYRVSA-N |
C(CCNC(=N)N)CC(C(=O)O)N; C(CCNC(=N)N)C[C @@H](C(=O)O)N; N[CH](CCCCNC(N)=N)C(O)=O; O=C(O)C(N)CCCCNC(=[N@H])N; N[C@@H](CCCC NC(N)=N)C(O)=O |
L-HOMOARGININE |
| 290 |  HY0 ZINC000043860491 |
3 | C20 H37 N3 O13 | InChI=1S/C20H37N3O13/c1-2 3-7-2-5(21)9(26)15(10(7)2 7)33-19-17-16(11(28)8(4-2 5)32-19)35-20(36-17)18(31 )13(30)12(29)14(34-20)6(2 2)3-24/h5-19,23-31H,2-4,2 1-22H2,1H3/t5-,6+,7+,8-,9 +,10-,11+,12-,13+,14-,15- ,16+,17+,18-,19+,20-/m1/s 1; GRRNUXAQVGOGFE-XFOBNZBXSA-N |
CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3 )C(C(C(C(O4)C(CO)N)O)O)O)O)N; CN[C@H]1C[ C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H] 3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C @@H]([C@H]([C@H]([C@H](O4)[C@H](CO)N)O)O )O)O)N; O1C4C(OC12OC(C(O)C(O)C2O)C(N)CO) C(O)C(OC4OC3C(O)C(N)CC(NC)C3O)CO; CN[CH] 1C[CH](N)[CH](O)[CH](O[CH]2O[CH](CO)[CH] (O)[CH]3O[C]4(O[CH]([CH](N)CO)[CH](O)[CH ](O)[CH]4O)O[CH]23)[CH]1O; CN[C@H]1C[C@@ H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C @H](O)[C@@H]3O[C@@]4(O[C@H]([C@@H](N)CO) [C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1 O |
HYGROMYCIN B VARIANT; (2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-azanyl-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S) -1-azanyl-2-hydroxy-ethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5', 7-tetrol |
| 291 |  HYG ZINC000060184504 |
8 | C20 H37 N3 O13 | InChI=1S/C20H37N3O13/c1-2 3-7-2-5(21)9(26)15(10(7)2 7)33-19-17-16(11(28)8(4-2 5)32-19)35-20(36-17)18(31 )13(30)12(29)14(34-20)6(2 2)3-24/h5-19,23-31H,2-4,2 1-22H2,1H3/t5-,6+,7+,8-,9 +,10-,11+,12-,13-,14+,15- ,16+,17-,18-,19+,20-/m1/s 1; GRRNUXAQVGOGFE-WRWUMOMGSA-N |
CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C @H]2[C@H]3[C@H](C([C@H](O2)CO)O)O[C@@]4( O3)[C@@H]([C@@H]([C@H]([C@@H](O4)[C@H](C O)N)O)O)O)O)N; CNC1CC(C(C(C1O)OC2C3C(C(C (O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O) O)N; CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[ C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O [C@@H]([C@@H](N)CO)[C@H](O)[C@@H](O)[C@H ]4O)O[C@@H]23)[C@@H]1O; O1C4C(OC12OC(C(O )C(O)C2O)C(N)CO)C(O)C(OC4OC3C(O)C(N)CC(N C)C3O)CO; CN[CH]1C[CH](N)[CH](O)[CH](O[C H]2O[CH](CO)[CH](O)[CH]3O[C]4(O[CH]([CH] (N)CO)[CH](O)[CH](O)[CH]4O)O[CH]23)[CH]1 O |
HYGROMYCIN B; HYGROMIX; ANTIHELMYCIN; HYDROMYCIN B; DESTOMYSIN; ANTIBIOTIC A-396-II |
| 292 |  HYJ CHEMBL1206243 ZINC000004228292 |
1 | C10 H13 N4 O9 P | InChI=1S/C10H13N4O9P/c15- 5-3(1-22-24(19,20)21)23-9 (6(5)16)14-2-11-4-7(14)12 -10(18)13-8(4)17/h2-3,5-6 ,9,15-16H,1H2,(H2,19,20,2 1)(H2,12,13,17,18)/t3-,5- ,6-,9-/m1/s1; DCTLYFZHFGENCW-UUOKFMHZSA-N |
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C( NC2=O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1 CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)O; c1n c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(= O)(O)O)O)O)N=C(NC2=O)O; O[CH]1[CH](O)[CH ](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc2 3)O |
9-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]-2-oxidanyl-1~{H}-purin-6-one |
| 293 |  HZD |
1 | C38 H50 N6 O6 S2 | InChI=1S/C38H48N6O6S2/c1- 43-17-14-27(28-8-2-3-9-30 (28)43)24-36-44(31-10-4-5 -11-32(31)52-36)25-35(46) 40-16-19-49-21-23-50-22-2 0-48-18-15-39-34(45)13-7- 6-12-33-37-29(26-51-33)41 -38(47)42-37/h2-5,8-11,14 ,17,29,33,37H,6-7,12-13,1 5-16,18-26H2,1H3,(H2-2,39 ,40,41,42,45,46,47)/p+2/t 29-,33-,37-/m1/s1; SGYJIWSWMOUKKZ-GTCKRINLSA-P |
C(NCCOCCOCCOCCNC(CCCCC1SCC2NC(=O)NC12)=O )(C[n+]6c(Cc3cc[n+](C)c4c3cccc4)sc5c6ccc c5)=O; C[n+]1ccc(Cc2sc3ccccc3[n+]2CC(=O) NCCOCCOCCOCCNC(=O)CCCC[C@H]4SC[C@H]5NC(= O)N[C@@H]45)c6ccccc16; C[n+]1ccc(c2c1ccc c2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOCCOCCOCC NC(=O)CCCCC5C6C(CS5)NC(=O)N6; C[n+]1ccc( Cc2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC(=O )CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c6ccccc16 ; C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3 )CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]5[C@H ]6[C@@H](CS5)NC(=O)N6 |
4-[(3-{2,16-dioxo-20-[(3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium |
| 294 |  HZG |
4 | C21 H20 N2 O S | InChI=1S/C21H20N2OS/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 3-12H,13-14H2,1-2H3/q+2; HTPXDOYVWJQKFJ-UHFFFAOYSA-N |
CC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4c cccc14; c3cc(Cc1[n+](CC(C)=O)c2c(s1)cccc 2)c4c([n+]3C)cccc4; CC(=O)C[n+]1c2ccccc2 sc1Cc3cc[n+](c4c3cccc4)C |
1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium |
| 295 |  I2A |
4 | C62 H88 Co N13 O15 P | InChI=1S/C62H88N13O14P.Co .H2O/c1-29-20-39-40(21-30 (29)2)75(28-70-39)57-52(8 4)53(41(27-76)87-57)89-90 (85,86)88-31(3)26-69-49(8 3)18-19-59(8)37(22-46(66) 80)56-62(11)61(10,25-48(6 8)82)36(14-17-45(65)79)51 (74-62)33(5)55-60(9,24-47 (67)81)34(12-15-43(63)77) 38(71-55)23-42-58(6,7)35( 13-16-44(64)78)50(72-42)3 2(4)54(59)73-56;;/h12,15, 20-21,23,28,31,34-37,41,5 2-53,56-57,76,84H,13-14,1 6-19,22,24-27H2,1-11H3,(H 15,63,64,65,66,67,68,69,7 1,72,73,74,77,78,79,80,81 ,82,83,85,86);;1H2/q;+2;/ p-2/b15-12+;;/t31-,34-,35 -,36-,37+,41-,52-,53-,56- ,57+,59-,60+,61+,62+;;/m1 ../s1; SBWCGMJXGBIRKS-WOMLWXGFSA-L |
Cc1cc2c(cc1C)N3C=[N]2[Co]456(N7C8C(C(C7= C(C9=[N]4C(=CC1=[N]5C(=C(C2=[N]6C8(C(C2C CC(=O)N)(C)CC(=O)N)C)C)C(C1C=CC(=O)N)(C) CC(=O)N)C(C9CCC(=O)N)(C)C)C)(CCC(=O)NCC( OP(=O)(OC1C(OC3C1O)CO)O)C)C)CC(=O)N)O; C [CH]1CNC(=O)CC[C]2(C)[CH](CC(N)=O)[CH]3[ N]4[Co]|5|6(O)(|n7cn([CH]8O[CH](CO)[CH]( O[P](O)(=O)O1)[CH]8O)c9cc(C)c(C)cc79)|N% 10=C(C=C%11N|5=C([CH](CCC(N)=O)C%11(C)C) C(=C24)C)[CH](C=CC(N)=O)[C](C)(CC(N)=O)C %10=C(C)C%12=N|6[C]3(C)[C](C)(CC(N)=O)[C H]%12CCC(N)=O; C[C@@H]1CNC(=O)CC[C@]2(C) [C@@H](CC(N)=O)[C@H]3[N@@]4[Co]|5|6(O)(| n7cn([C@H]8O[C@H](CO)[C@@H](O[P](O)(=O)O 1)[C@H]8O)c9cc(C)c(C)cc79)|N%10=C(C=C%11 N|5=C([C@@H](CCC(N)=O)C%11(C)C)C(=C24)C) [C@@H](\C=C\C(N)=O)[C@](C)(CC(N)=O)C%10= C(C)C%12=N|6[C@]3(C)[C@@](C)(CC(N)=O)[C@ @H]%12CCC(N)=O; Cc1cc2c(cc1C)N3C=[N]2[Co ]456(N7[C@@H]8[C@@H]([C@](C7=C(C9=[N]4C( =CC1=[N]5C(=C(C2=[N]6[C@@]8([C@@]([C@@H] 2CCC(=O)N)(C)CC(=O)N)C)C)[C@@]([C@@H]1/C =C/C(=O)N)(C)CC(=O)N)C([C@@H]9CCC(=O)N)( C)C)C)(CCC(=O)NC[C@H](OP(=O)(O[C@@H]1[C@ H](O[C@H]3[C@@H]1O)CO)O)C)C)CC(=O)N)O |
Hydroxocobalamin |
| 296 |  IAS CHEMBL274323 DB00128 ZINC000000895032 |
4 | C4 H7 N O4 | InChI=1S/C4H7NO4/c5-2(4(8 )9)1-3(6)7/h2H,1,5H2,(H,6 ,7)(H,8,9)/t2-/m0/s1; CKLJMWTZIZZHCS-REOHCLBHSA-N |
C(C(C(=O)O)N)C(=O)O; C([C@@H](C(=O)O)N)C (=O)O; N[CH](CC(O)=O)C(O)=O; N[C@@H](CC( O)=O)C(O)=O; O=C(O)CC(N)C(=O)O |
BETA-L-ASPARTIC ACID; L-aspartic acid |
| 297 |  IDG ZINC000005830452 |
2 | C6 H14 N2 O4 | InChI=1S/C6H14N2O4/c7-1-2 -4(9)5(10)3(8)6(11)12-2/h 2-6,9-11H,1,7-8H2/t2-,3+, 4+,5+,6-/m0/s1; SQTHUUHOUPJYLK-BSQWINAVSA-N |
C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N) O)O)N; NC[CH]1O[CH](O)[CH](N)[CH](O)[CH] 1O; C(C1C(C(C(C(O1)O)N)O)O)N; NC[C@@H]1O [C@H](O)[C@H](N)[C@@H](O)[C@@H]1O; OC1C( O)C(OC(O)C1N)CN |
2,6-diamino-2,6-dideoxy-beta-L-idopyranose; O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSE; 2,6-diamino-2,6-dideoxy-beta-L-idose; 2,6-diamino-2,6-dideoxy-L-idose; 2,6-diamino-2,6-dideoxy-idose |
| 298 |  IEL CHEMBL7889 ZINC000001886326 |
1 | C8 H17 N3 O2 | InChI=1S/C8H17N3O2/c1-6(9 )11-5-3-2-4-7(10)8(12)13/ h7H,2-5,10H2,1H3,(H2,9,11 )(H,12,13)/t7-/m0/s1; ONYFNWIHJBLQKE-ZETCQYMHSA-N |
[H]N=C(C)NCCCCC(C(=O)O)N; O=C(O)C(N)CCCC NC(=[N@H])C; [H]/N=C(/C)\NCCCC[C@@H](C(= O)O)N; CC(=N)NCCCC[CH](N)C(O)=O; CC(=N)N CCCC[C@H](N)C(O)=O |
N~6~-[(1Z)-ethanimidoyl]-L-lysine |
| 299 |  ILE CHEMBL1233584 DB00167 ZINC000003581355 |
5 | C6 H13 N O2 | InChI=1S/C6H13NO2/c1-3-4( 2)5(7)6(8)9/h4-5H,3,7H2,1 -2H3,(H,8,9)/t4-,5-/m0/s1; AGPKZVBTJJNPAG-WHFBIAKZSA-N |
CC[C@H](C)[C@@H](C(=O)O)N; CCC(C)C(C(=O) O)N; CC[CH](C)[CH](N)C(O)=O; O=C(O)C(N)C (C)CC; CC[C@H](C)[C@H](N)C(O)=O |
ISOLEUCINE |
| 300 |  IPA CHEMBL582 DB02325 ZINC000000901159 |
4 | C3 H8 O | InChI=1S/C3H8O/c1-3(2)4/h 3-4H,1-2H3; KFZMGEQAYNKOFK-UHFFFAOYSA-N |
OC(C)C; CC(C)O | ISOPROPYL ALCOHOL; 2-PROPANOL |
| 301 |  IR |
2 | Ir | InChI=1S/Ir/q+4; MOHYGSBMXIJZBJ-UHFFFAOYSA-N |
[Ir+4] | IRIDIUM ION |
| 302 |  IRI |
316 | H18 Ir N6 | InChI=1S/Ir.6H3N/h;6*1H3/ q+3;;;;;;; CGMAOQLDNKCXGK-UHFFFAOYSA-N |
N.N.N.N.N.N.[Ir+3]; [NH3][Ir+3]([NH3])([ NH3])([NH3])([NH3])[NH3] |
IRIDIUM HEXAMMINE ION |
| 303 |  ISH ZINC000013675184 |
1 | C17 H27 N5 O | InChI=1S/C17H27N5O/c1-20( 2)8-5-9-22-16-13-10-12(11 -21(3)4)23-15(13)7-6-14(1 6)19-17(22)18/h6-7,12H,5, 8-11H2,1-4H3,(H2,18,19)/t 12-/m1/s1; PFHMRNGLRJXGSW-GFCCVEGCSA-N |
CN(C)CCCn1c(N)nc2ccc3O[C@@H](CN(C)C)Cc3c 12; CN(C)CCCn1c2c(ccc3c2C[C@@H](O3)CN(C) C)nc1N; CN(C)CCCn1c2c(ccc3c2CC(O3)CN(C)C )nc1N; CN(C)CCCn1c(N)nc2ccc3O[CH](CN(C)C )Cc3c12 |
(7R)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine |
| 304 |  ISI ZINC000013675186 |
1 | C17 H27 N5 O | InChI=1S/C17H27N5O/c1-20( 2)8-5-9-22-16-13-10-12(11 -21(3)4)23-15(13)7-6-14(1 6)19-17(22)18/h6-7,12H,5, 8-11H2,1-4H3,(H2,18,19)/t 12-/m0/s1; PFHMRNGLRJXGSW-LBPRGKRZSA-N |
CN(C)CCCn1c2c(ccc3c2C[C@H](O3)CN(C)C)nc1 N; CN(C)CCCn1c(N)nc2ccc3O[C@H](CN(C)C)Cc 3c12; CN(C)CCCn1c2c(ccc3c2CC(O3)CN(C)C)n c1N; CN(C)CCCn1c(N)nc2ccc3O[CH](CN(C)C)C c3c12 |
(7S)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine |
| 305 |  IUM |
2 | O2 U | InChI=1S/2O.U/q2*-1;; IZLHQJIUOZHTLW-UHFFFAOYSA-N |
[O-][U][O-]; [O-][U+4][O-] | URANYL (VI) ION |
| 306 |  J0C |
2 | C14 H17 N7 O | InChI=1S/C14H17N7O/c1-2-3 -4-14(20-21-14)5-6-16-7-9 -8-17-11-10(9)12(22)19-13 (15)18-11/h1,8,16H,3-7H2, (H4,15,17,18,19,22); XAJHFEIBEFHTRZ-UHFFFAOYSA-N |
C#CCCC1(N=N1)CCNCc2c[nH]c3c2C(=O)N=C(N3) N; NC1=NC(=O)c2c(CNCCC3(CCC#C)N=N3)c[nH] c2N1 |
2-azanyl-5-[[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethylamino]methyl]-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one |
| 307 |  J0D CHEMBL4117515 ZINC000001081175 |
2 | C19 H17 N2 S | InChI=1S/C19H17N2S/c1-20- 12-11-14(15-7-3-4-8-16(15 )20)13-19-21(2)17-9-5-6-1 0-18(17)22-19/h3-13H,1-2H 3/q+1; XRXJDLHDDHBJOJ-UHFFFAOYSA-N |
CN1\C(Sc2ccccc12)=C\c3cc[n+](C)c4ccccc34 ; C[n+]1ccc(c2c1cccc2)C=C3N(c4ccccc4S3)C ; CN1C(Sc2ccccc12)=Cc3cc[n+](C)c4ccccc34 ; CN4c1ccccc1SC4=[C@H]c3c2c(cccc2)[n+](c c3)C; C[n+]1ccc(c2c1cccc2)/C=C\3/N(c4ccc cc4S3)C |
1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolin-1-ium; Thiazole orange |
| 308 |  J8F |
5 | C19 H17 N3 O | InChI=1S/C19H17N3O/c1-22( 10-11-23)19-8-4-15(5-9-19 )12-18(14-21)17-6-2-16(13 -20)3-7-17/h2-9,12,23H,10 -11H2,1H3/b18-12+; DIAVZHWDYXQAFC-LDADJPATSA-N |
CN(CCO)c1ccc(cc1)/C=C(\C#N)/c2ccc(cc2)C# N; CN(CCO)c1ccc(cc1)C=C(C#N)c2ccc(cc2)C# N; CN(CCO)c1ccc(cc1)\C=C(C#N)\c2ccc(cc2) C#N |
4-[(~{Z})-1-cyano-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]benzenecarbonitrile |
| 309 |  J8L |
1 | C19 H20 N6 | InChI=1S/C19H20N6/c1-24(2 )8-9-25(3)19-14-22-18(13- 23-19)10-17(12-21)16-6-4- 15(11-20)5-7-16/h4-7,10,1 3-14H,8-9H2,1-3H3/b17-10+; LKDZROJVPDPWQB-LICLKQGHSA-N |
CN(C)CCN(C)c1cnc(cn1)\C=C(/C#N)c2ccc(cc2 )C#N; CN(C)CCN(C)c1cnc(cn1)C=C(C#N)c2ccc (cc2)C#N; CN(C)CCN(C)c1cnc(cn1)/C=C(\C#N )/c2ccc(cc2)C#N |
4-[(~{Z})-1-cyano-2-[5-[2-(dimethylamino)ethyl-methyl-amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile |
| 310 |  J8O |
1 | C17 H15 N5 O | InChI=1S/C17H15N5O/c1-22( 6-7-23)17-12-20-16(11-21- 17)8-15(10-19)14-4-2-13(9 -18)3-5-14/h2-5,8,11-12,2 3H,6-7H2,1H3/b15-8+; KAAHKPAHANCLED-OVCLIPMQSA-N |
CN(CCO)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N; CN(CCO)c1cnc(cn1)/C=C(\C#N)/c2ccc(cc2)C# N; CN(CCO)c1cnc(cn1)\C=C(/C#N)c2ccc(cc2) C#N |
4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile |
| 311 |  J8R |
1 | C18 H16 N4 O | InChI=1S/C18H16N4O/c1-22( 8-9-23)18-7-4-15(13-21-18 )10-17(12-20)16-5-2-14(11 -19)3-6-16/h2-7,10,13,23H ,8-9H2,1H3/b17-10+; MMFJPNCXBGQMOQ-LICLKQGHSA-N |
CN(CCO)c1ccc(cn1)/C=C(\C#N)/c2ccc(cc2)C# N; CN(CCO)c1ccc(cn1)C=C(C#N)c2ccc(cc2)C# N; CN(CCO)c1ccc(cn1)\C=C(/C#N)c2ccc(cc2) C#N |
4-[(~{Z})-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]pyridin-3-yl]ethenyl]benzenecarbonitrile |
| 312 |  J8U |
1 | C21 H22 N4 | InChI=1S/C21H22N4/c1-24(2 )12-13-25(3)21-10-6-17(7- 11-21)14-20(16-23)19-8-4- 18(15-22)5-9-19/h4-11,14H ,12-13H2,1-3H3/b20-14+; BCLYGBLOTWSFBR-XSFVSMFZSA-N |
CN(C)CCN(C)c1ccc(cc1)/C=C(\C#N)/c2ccc(cc 2)C#N; CN(C)CCN(C)c1ccc(cc1)\C=C(C#N)\c2 ccc(cc2)C#N; CN(C)CCN(C)c1ccc(cc1)C=C(C# N)c2ccc(cc2)C#N |
4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile |
| 313 |  J8X |
1 | C19 H17 N3 O2 | InChI=1S/C19H17N3O2/c1-22 (10-11-23)16-8-6-14(7-9-1 6)12-15(13-20)19-21-17-4- 2-3-5-18(17)24-19/h2-9,12 ,23H,10-11H2,1H3/b15-12+; PARAUTMXYRINAC-NTCAYCPXSA-N |
CN(CCO)c1ccc(cc1)\C=C(C#N)\c2oc3ccccc3n2 ; CN(CCO)c1ccc(cc1)C=C(C#N)c2oc3ccccc3n2 ; CN(CCO)c1ccc(cc1)C=C(C#N)c2nc3ccccc3o2 ; CN(CCO)c1ccc(cc1)/C=C(\C#N)/c2nc3ccccc 3o2 |
(~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile |
| 314 |  J93 |
2 | C19 H15 N3 O S2 | InChI=1S/C19H15N3OS2/c1-2 2(6-7-23)19-10-18-17(25-1 9)9-16(24-18)8-15(12-21)1 4-4-2-13(11-20)3-5-14/h2- 5,8-10,23H,6-7H2,1H3/b15- 8+; RIGJCKIIBUZTCX-OVCLIPMQSA-N |
CN(CCO)c1sc2cc(sc2c1)\C=C(/C#N)c3ccc(cc3 )C#N; CN(CCO)c1cc2c(s1)cc(s2)/C=C(\C#N)/ c3ccc(cc3)C#N; CN(CCO)c1cc2c(s1)cc(s2)C= C(C#N)c3ccc(cc3)C#N; CN(CCO)c1sc2cc(sc2c 1)C=C(C#N)c3ccc(cc3)C#N |
4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile |
| 315 |  JJH CHEMBL3707376 DB11847 |
1 | C29 H29 F2 N3 O8 | InChI=1S/C29H29F2N3O8/c30 -21-10-19-23(33(16-1-2-16 )13-20(26(19)36)27(37)38) 11-24(21)32-7-5-29(40,6-8 -32)15-41-25-4-3-17(9-22( 25)31)34-12-18(14-35)42-2 8(34)39/h3-4,9-11,13,16,1 8,35,40H,1-2,5-8,12,14-15 H2,(H,37,38)/t18-/m1/s1; XWFCFMXQTBGXQW-GOSISDBHSA-N |
c1cc(c(cc1N2CC(OC2=O)CO)F)OCC3(CCN(CC3)c 4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)O; OC [CH]1CN(C(=O)O1)c2ccc(OCC3(O)CCN(CC3)c4c c5N(C=C(C(O)=O)C(=O)c5cc4F)C6CC6)c(F)c2; OC[C@H]1CN(C(=O)O1)c2ccc(OCC3(O)CCN(CC3 )c4cc5N(C=C(C(O)=O)C(=O)c5cc4F)C6CC6)c(F )c2; c1cc(c(cc1N2C[C@@H](OC2=O)CO)F)OCC3 (CCN(CC3)c4cc5c(cc4F)C(=O)C(=CN5C6CC6)C( =O)O)O |
cadazolid |
| 316 |  JOS ZINC000263620874 |
1 | C42 H69 N O15 | InChI=1S/C42H69NO15/c1-23 (2)19-32(47)56-40-27(6)53 -34(22-42(40,8)50)57-37-2 6(5)54-41(36(49)35(37)43( 9)10)58-38-29(17-18-44)20 -24(3)30(46)16-14-12-13-1 5-25(4)52-33(48)21-31(39( 38)51-11)55-28(7)45/h12-1 5,18,23-27,29-31,34-41,46 ,49-50H,16-17,19-22H2,1-1 1H3/b14-12+,15-13-/t24-,2 5-,26-,27+,29+,30+,31-,34 +,35-,36-,37-,38+,39+,40+ ,41+,42-/m1/s1; PDCICSSHRGGICK-BVVLUKMUSA-N |
C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H](CC(= O)O[C@@H](/C=C\C=C\C[C@@H]1O)C)OC(=O)C)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)OC(=O)CC (C)C)(C)O)N(C)C)O)CC=O; CO[CH]1[CH](CC(= O)O[CH](C)C=CC=CC[CH](O)[CH](C)C[CH](CC= O)[CH]1O[CH]2O[CH](C)[CH](O[CH]3C[C](C)( O)[CH](OC(=O)CC(C)C)[CH](C)O3)[CH]([CH]2 O)N(C)C)OC(C)=O; O=C(OC1C(O)(C)CC(OC1C)O C3C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C=CC=C CC(O)C(C)CC2CC=O)C)C(O)C3N(C)C)C)CC(C)C; CC1CC(C(C(C(CC(=O)OC(C=CC=CCC1O)C)OC(=O )C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC( =O)CC(C)C)(C)O)N(C)C)O)CC=O; CO[C@H]1[C@ @H](CC(=O)O[C@H](C)\C=C/C=C/C[C@H](O)[C@ H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C )[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O) CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)O C(C)=O |
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10S,12E,14Z,16R)-4-(ACETYLOXY)-10-HYDROXY-5-METHOXY-9,16-DIMETHYL-2-OXO-7-(2-OXOETHYL)OXACYCLOHEXADECA-12,14-DIEN-6-YL]OXY}-4-(DIMETHYLAMINO)-5-HYDROXY-2-METHYLTETRAHYDRO-2H-PYRAN-3-YL]OXY}-4-HYDROXY-2,4-DIMETHYLTETRAHYDRO-2H-PYRAN-3-YL 3-METHYLBUTANOATE; JOSAMYCIN |
| 317 |  JS4 CHEMBL412763 DB04717 ZINC000095540249 |
4 | C28 H57 N7 O14 | InChI=1S/C28H57N7O14/c29- 2-1-3-35-4-5-43-25-23(48- 26-15(33)20(41)18(39)12(7 -30)44-26)14(9-37)46-28(2 5)49-24-17(38)10(31)6-11( 32)22(24)47-27-16(34)21(4 2)19(40)13(8-36)45-27/h10 -28,35-42H,1-9,29-34H2/t1 0-,11+,12+,13-,14-,15-,16 -,17+,18-,19-,20-,21-,22- ,23-,24-,25-,26-,27-,28+/ m1/s1; FJVLHNJZMYGVLT-XXJRHLBLSA-N |
O(C2C(OC1OC(CO)C(O)C(O)C1N)C(N)CC(N)C2O) C4OC(C(OC3OC(CN)C(O)C(O)C3N)C4OCCNCCCN)C O; NCCCNCCO[CH]1[CH](O[CH](CO)[CH]1O[CH] 2O[CH](CN)[CH](O)[CH](O)[CH]2N)O[CH]3[CH ](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH](CO)[ CH](O)[CH](O)[CH]4N; 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([ C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([ C@@H](O4)CN)O)O)N)OCCNCCCN)O)N; NCCCNCCO [C@H]1[C@@H](O[C@H](CO)[C@H]1O[C@H]2O[C@ @H](CN)[C@@H](O)[C@H](O)[C@H]2N)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; 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)OCCNCCCN)O )N |
(2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5S)-4-(2-(3-AMINOPROPYLAMINO)ETHOXY)-5-((1R,2R,3S,5R,6S)-3,5-DIAM INO-2-((2S,3R,4R,5S,6R)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-( HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL; 2"-O-[N-(3-(AMINOPROPYL)2-AMINOETHYL]PAROMOMYCIN; O-2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-[O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-2-O-(2-(1,3 -DIAMINOPROPYL)-ETHYL)-RIBOFURANOSYL-(1,5)-2-DEOXY-D-STREPTAMINE |
| 318 |  JS5 CHEMBL376109 DB04718 |
4 | C31 H61 N7 O14 | InChI=1S/C31H61N7O14/c32- 7-15-21(42)23(44)18(35)29 (47-15)51-26-17(11-40)49- 31(28(26)46-5-4-38-9-12-2 -1-3-37-8-12)52-27-20(41) 13(33)6-14(34)25(27)50-30 -19(36)24(45)22(43)16(10- 39)48-30/h12-31,37-45H,1- 11,32-36H2/t12?,13-,14+,1 5+,16-,17-,18-,19-,20+,21 -,22-,23-,24-,25-,26-,27- ,28-,29-,30-,31+/m1/s1; AHJDGUQMOYBKDU-NSCPTEJBSA-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](O)[C@H](O)[C@H ]4N)[C@@H]2OCCNC[C@@H]5CCCNC5)[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)[C H]3O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4N)[ CH]2OCCNC[CH]5CCCNC5)[CH](N)[CH](O)[CH]1 O; C1CC(CNC1)CNCCO[C@@H]2[C@@H]([C@H](O[ C@H]2O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3 O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO) O)O)N)N)N)O)CO)O[C@@H]5[C@@H]([C@H]([C@@ H]([C@@H](O5)CN)O)O)N; O(C2C(OC1OC(CO)C( O)C(O)C1N)C(N)CC(N)C2O)C5OC(C(OC3OC(CN)C (O)C(O)C3N)C5OCCNCC4CCCNC4)CO; C1CC(CNC1 )CNCCOC2C(C(OC2OC3C(C(CC(C3OC4C(C(C(C(O4 )CO)O)O)N)N)N)O)CO)OC5C(C(C(C(O5)CN)O)O) N |
(2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R,4R,5S,6R)-3-AMINO-4 ,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-(HYDROXYMETHYL)-4-(2-((R)-PIPERIDI N-3-YLMETHYLAMINO)ETHOXY)-TETRAHYDROFURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL; 2"-O-[N-(3-(AMINOMETHYL)-PYRIDINE)-2-AMINOETHYL]PAROMOMYCIN; O-2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-[O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-2-O-(3-ETHY LAMINOMETHYL)-PYRIDYL-(1,5)]-2-DEOXY-D-STREPTAMINE |
| 319 |  JS6 CHEMBL389421 ZINC000169362577 |
4 | C33 H58 N6 O14 | InChI=1S/C33H58N6O14/c34- 11-17-23(43)25(45)20(37)3 1(48-17)52-28-19(13-41)50 -33(30(28)47-9-8-39-7-6-1 4-4-2-1-3-5-14)53-29-22(4 2)15(35)10-16(36)27(29)51 -32-21(38)26(46)24(44)18( 12-40)49-32/h1-5,15-33,39 -46H,6-13,34-38H2/t15-,16 +,17+,18-,19-,20-,21-,22+ ,23-,24-,25-,26-,27-,28-, 29-,30-,31-,32-,33+/m1/s1; RYWOYAQAVIFICV-KWRLVFCDSA-N |
c1ccc(cc1)CCNCCO[C@@H]2[C@@H]([C@H](O[C@ H]2O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[ C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O) O)N)N)N)O)CO)O[C@@H]5[C@@H]([C@H]([C@@H] ([C@@H](O5)CN)O)O)N; c1ccc(cc1)CCNCCOC2C (C(OC2OC3C(C(CC(C3OC4C(C(C(C(O4)CO)O)O)N )N)N)O)CO)OC5C(C(C(C(O5)CN)O)O)N; 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]( O)[CH](O)[CH]4N)[CH]2OCCNCCc5ccccc5)[CH] (N)[CH](O)[CH]1O; 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](O)[C@H](O)[C@H]4N)[C@@H]2OCCNCCc5ccc cc5)[C@H](N)[C@@H](O)[C@@H]1O; O(C2C(OC1 OC(CO)C(O)C(O)C1N)C(N)CC(N)C2O)C5OC(C(OC 3OC(CN)C(O)C(O)C3N)C5OCCNCCc4ccccc4)CO |
|
| 320 |  K CHEMBL1233793 DB01345 |
11311 | K | InChI=1S/K/q+1; NPYPAHLBTDXSSS-UHFFFAOYSA-N |
[K+] | POTASSIUM ION |
| 321 |  K16 CHEMBL255708 ZINC000003871989 |
3 | C28 H38 N2 O4 | InChI=1S/C28H38N2O4/c1-5- 17-16-30-9-7-19-13-27(33- 3)28(34-4)15-22(19)24(30) 11-20(17)10-23-21-14-26(3 2-2)25(31)12-18(21)6-8-29 -23/h12-15,17,20,23-24,29 ,31H,5-11,16H2,1-4H3/t17- ,20-,23+,24-/m0/s1; DTGZHCFJNDAHEN-OZEXIGSWSA-N |
CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[ C@@H]4c5cc(c(cc5CCN4)O)OC)OC)OC; CC[C@H] 1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C @H]4NCCc5cc(O)c(OC)cc45; CCC1CN2CCc3cc(c (cc3C2CC1CC4c5cc(c(cc5CCN4)O)OC)OC)OC; C C[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1C[ CH]4NCCc5cc(O)c(OC)cc45 |
Cephaeline; (1~{R})-1-[[(2~{S},3~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol |
| 322 |  KAN CHEMBL1384 DB01172 ZINC000008214590 |
12 | C18 H36 N4 O11 | InChI=1S/C18H36N4O11/c19- 2-6-10(25)12(27)13(28)18( 30-6)33-16-5(21)1-4(20)15 (14(16)29)32-17-11(26)8(2 2)9(24)7(3-23)31-17/h4-18 ,23-29H,1-3,19-22H2/t4-,5 +,6-,7-,8+,9-,10-,11-,12+ ,13-,14-,15+,16-,17-,18-/ m1/s1; SBUJHOSQTJFQJX-NOAMYHISSA-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](O)[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]3O [C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2 O)[C@H](O)[C@@H](O)[C@@H]1O; O(C2C(O)C(O C1OC(CN)C(O)C(O)C1O)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)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H ]([C@H](O3)CO)O)N)O)N; C1C(C(C(C(C1N)OC2 C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O )N)O)N |
KANAMYCIN A |
| 323 |  KKL |
1 | C17 H12 N4 O2 | InChI=1S/C17H12N4O2/c1-2- 11-3-5-13(6-4-11)16-20-21 -17(23-16)19-15(22)12-7-9 -14(18)10-8-12/h1,3-10H,1 8H2,(H,19,21,22); FIEDYLNUYGEAJG-UHFFFAOYSA-N |
c1cc(ccc1C(Nc3nnc(c2ccc(cc2)C#C)o3)=O)N; C#Cc1ccc(cc1)c2nnc(o2)NC(=O)c3ccc(cc3)N ; Nc1ccc(cc1)C(=O)Nc2oc(nn2)c3ccc(cc3)C# C |
4-amino-N-[5-(4-ethynylphenyl)-1,3,4-oxadiazol-2-yl]benzamide |
| 324 |  KSG CHEMBL1631109 ZINC000100042889 |
5 | C14 H25 N3 O9 | InChI=1S/C14H25N3O9/c1-3- 5(17-12(16)13(23)24)2-4(1 5)14(25-3)26-11-9(21)7(19 )6(18)8(20)10(11)22/h3-11 ,14,18-22H,2,15H2,1H3,(H2 ,16,17)(H,23,24)/t3-,4+,5 +,6-,7+,8+,9-,10+,11+,14- /m1/s1; PVTHJAPFENJVNC-MHRBZPPQSA-N |
[H]/N=C(/C(=O)O)\N[C@H]1C[C@@H]([C@H](O[ C@@H]1C)OC2[C@H]([C@H](C([C@@H]([C@H]2O) O)O)O)O)N; C[C@H]1O[C@H](O[C@@H]2[C@@H]( O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H ](N)C[C@@H]1NC(=N)C(O)=O; [H]N=C(C(=O)O) NC1CC(C(OC1C)OC2C(C(C(C(C2O)O)O)O)O)N; O =C(O)C(=[N@H])NC2C(OC(OC1C(O)C(O)C(O)C(O )C1O)C(N)C2)C; C[CH]1O[CH](O[CH]2[CH](O) [CH](O)[CH](O)[CH](O)[CH]2O)[CH](N)C[CH] 1NC(=N)C(O)=O |
(1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-AMINO-4-{[CARBOXY(IMINO)METHYL]AMINO}-2,3,4,6-TETRADEOXY-ALPHA-D-ARABINO-HEXOPYRANOSIDE; KASUGAMYCIN |
| 325 |  KWL |
1 | C19 H22 N6 | InChI=1S/C19H22N6/c1-2-17 -18(24-6-5-23-17)11-15(1) 12-22-14-16-13-21-4-3-19( 16)25-9-7-20-8-10-25/h1-6 ,11,13,20,22H,7-10,12,14H 2; XFJFERUVHIMWDN-UHFFFAOYSA-N |
c1cc2c(cc1CNCc3cnccc3N4CCNCC4)nccn2; c1n ccc(c1CNCc1cc2nccnc2cc1)N1CCNCC1; C1CN(C CN1)c2ccncc2CNCc3ccc4nccnc4c3 |
1-[4-(piperazin-1-yl)pyridin-3-yl]-N-[(quinoxalin-6-yl)methyl]methanamine |
| 326 |  KWU ZINC000014628728 |
2 | C10 H11 N3 | InChI=1S/C10H11N3/c1-11-7 -8-2-3-9-10(6-8)13-5-4-12 -9/h2-6,11H,7H2,1H3; QRZKMXOFPHWLCH-UHFFFAOYSA-N |
CNCc1ccc2nccnc2c1; CNCc1cc2nccnc2cc1; CN Cc1ccc2c(c1)nccn2 |
N-methyl-1-(quinoxalin-6-yl)methanamine |
| 327 |  KX3 ZINC000014628730 |
2 | C9 H9 N3 | InChI=1S/C9H9N3/c10-6-7-1 -2-8-9(5-7)12-4-3-11-8/h1 -5H,6,10H2; LNYPHLYYOBNSPF-UHFFFAOYSA-N |
c1cc2c(cc1CN)nccn2; NCc1ccc2nccnc2c1; NC c1cc2nccnc2cc1 |
1-(quinoxalin-6-yl)methanamine |
| 328 |  KXC |
1 | C13 H18 N4 | InChI=1S/C13H18N4/c1-17(2 )8-7-14-10-11-3-4-12-13(9 -11)16-6-5-15-12/h3-6,9,1 4H,7-8,10H2,1-2H3; OZUJBFNDMZPDCX-UHFFFAOYSA-N |
CN(C)CCNCc1ccc2nccnc2c1; CN(C)CCNCc1cc2n ccnc2cc1; CN(C)CCNCc1ccc2c(c1)nccn2 |
6-methylquinoxaline |
| 329 |  KY6 |
1 | C21 H17 N3 O S | InChI=1S/C21H17N3OS/c1-24 (8-9-25)19-7-6-17-10-20(2 6-21(17)12-19)11-18(14-23 )16-4-2-15(13-22)3-5-16/h 2-7,10-12,25H,8-9H2,1H3/b 18-11+; WXTHEUULEXARCU-WOJGMQOQSA-N |
CN(CCO)c1ccc2cc(sc2c1)/C=C(\C#N)/c3ccc(c c3)C#N; OCCN(C)c1ccc2cc(\C=C(/C#N)c3ccc( C#N)cc3)sc2c1; CN(CCO)c1ccc2cc(sc2c1)\C= C(/C#N)c3ccc(cc3)C#N; CN(CCO)c1ccc2cc(sc 2c1)C=C(C#N)c3ccc(cc3)C#N |
4-[(Z)-1-cyano-2-{6-[(2-hydroxyethyl)(methyl)amino]-1-benzothiophen-2-yl}ethenyl]benzonitrile |
| 330 |  L8H ZINC000000403090 |
1 | C11 H11 N O | InChI=1S/C11H11NO/c1-13-1 1-7-9(12)6-8-4-2-3-5-10(8 )11/h2-7H,12H2,1H3; SFKZPTYRENGBTJ-UHFFFAOYSA-N |
COc1cc(cc2c1cccc2)N; COc1cc(N)cc2ccccc12 ; O(c2cc(cc1ccccc12)N)C |
4-methoxynaphthalen-2-amine |
| 331 |  L94 |
2 | C18 H36 N6 | InChI=1S/C18H32N6/c1-23(2 )13-5-11-21-17(19)15-7-9- 16(10-8-15)18(20)22-12-6- 14-24(3)4/h7-10H,5-6,11-1 4H2,1-4H3,(H2,19,21)(H2,2 0,22)/p+4; QAWYYAYHHZQCLB-UHFFFAOYSA-R |
C[NH+](C)CCC[NH+]=C(c1ccc(cc1)/C(=[NH+]/ CCC[NH+](C)C)/N)N; C(/c1ccc(C(/N)=[NH+]/ CCC[NH+](C)C)cc1)(=[NH+]\CCC[NH+](C)C)N; C[NH+](C)CCC[NH+]=C(c1ccc(cc1)C(=[NH+]C CC[NH+](C)C)N)N; C[NH+](C)CCC[NH+]=C(N)c 1ccc(cc1)C(N)=[NH+]CCC[NH+](C)C |
N'-{(Z)-amino[4-(amino{[3-(dimethylammonio)propyl]iminio}methyl)phenyl]methylidene}-N,N-dimethylpropane-1,3-diaminium |
| 332 |  LC2 CHEMBL1233965 ZINC000100302768 |
2 | C25 H33 N O7 | InChI=1S/C25H33NO7/c1-14- 6-9-18(28)10-8-15(2)12-21 (26-23(31)17(4)27)25(5)22 (30)16(3)20(33-24(25)32)1 3-19(29)11-7-14/h6-8,10-1 2,16,18-21,28-29H,9,13H2, 1-5H3,(H,26,31)/b10-8+,11 -7+,14-6+,15-12+/t16-,18+ ,19-,20-,21-,25+/m1/s1; ATDILMLBOZKFGI-JUTMVFGESA-N |
CC1C2CC(C=CC(=CCC(C=CC(=CC(C(C1=O)(C(=O) O2)C)NC(=O)C(=O)C)C)O)C)O; C[C@@H]1[C@H] 2C[C@H](O)/C=C/C(=C/C[C@H](O)/C=C/C(=C/[ C@@H](NC(=O)C(C)=O)[C@](C)(C(=O)O2)C1=O) C)C; C[C@@H]1[C@H]2C[C@@H](/C=C/C(=C/C[C @@H](/C=C/C(=C/[C@H]([C@@](C1=O)(C(=O)O2 )C)NC(=O)C(=O)C)/C)O)/C)O; C[CH]1[CH]2C[ CH](O)C=CC(=CC[CH](O)C=CC(=C[CH](NC(=O)C (C)=O)[C](C)(C(=O)O2)C1=O)C)C; O=C(C(=O) NC2C=C(C=CC(O)CC=C(C=CC(O)CC1OC(=O)C2(C( =O)C1C)C)C)C)C |
N-[(1S,2R,3E,5E,7S,9E,11E,13S,15R,19R)-7,13-dihydroxy-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-2-yl]-2-oxopropanamide; Lankacidin C |
| 333 |  LHA ZINC000263620646 |
5 | C37 H65 N7 O16 | InChI=1S/C37H65N7O16/c38- 8-6-19(47)34(53)44-18-12- 17(40)30(58-36-24(42)29(5 2)27(50)21(14-45)56-36)32 (25(18)48)60-37-33(54-11- 10-43-9-7-16-4-2-1-3-5-16 )31(22(15-46)57-37)59-35- 23(41)28(51)26(49)20(13-3 9)55-35/h1-5,17-33,35-37, 43,45-52H,6-15,38-42H2,(H ,44,53)/t17-,18+,19-,20-, 21+,22+,23+,24+,25-,26+,2 7+,28+,29+,30+,31+,32+,33 +,35+,36+,37-/m0/s1; KITFYJSEQIOMTC-AFTVZRPJSA-N |
c1ccc(cc1)CCNCCO[C@@H]2[C@@H]([C@H](O[C@ H]2O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[ C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O) O)N)N)NC(=O)[C@H](CCN)O)O)CO)O[C@@H]5[C@ @H]([C@H]([C@@H]([C@@H](O5)CN)O)O)N; NCC [CH](O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2O[C H](CO)[CH](O)[CH](O)[CH]2N)[CH](O[CH]3O[ CH](CO)[CH](O[CH]4O[CH](CN)[CH](O)[CH](O )[CH]4N)[CH]3OCCNCCc5ccccc5)[CH]1O; NCC[ C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@ H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C @H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@ @H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3OC CNCCc5ccccc5)[C@H]1O; c1ccc(cc1)CCNCCOC2 C(C(OC2OC3C(C(CC(C3OC4C(C(C(C(O4)CO)O)O) N)N)NC(=O)C(CCN)O)O)CO)OC5C(C(C(C(O5)CN) O)O)N; O=C(NC5C(O)C(OC3OC(C(OC1OC(CN)C(O )C(O)C1N)C3OCCNCCc2ccccc2)CO)C(OC4OC(CO) C(O)C(O)C4N)C(N)C5)C(O)CCN |
DOUBLY FUNCTIONALIZED PAROMOMYCIN PM-II-162; (2S)-4-AMINO-N-[(1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-{[3-O-(2,6-DIAMINO-2,6-DIDEO XY-BETA-L-IDOPYRANOSYL)-2-O-{2-[(2-PHENYLETHYL)AMINO]ETHYL}-BETA-D-RIBOFURANOSYL]OXY}-2-HYDROXYCYCLOHEXYL]-2-HYDROXYBUTA NAMIDE |
| 334 |  LIV CHEMBL389029 DB04728 ZINC000253673980 |
12 | C29 H55 N5 O18 | InChI=1S/C29H55N5O18/c30- 3-11-23(51-28-20(43)19(42 )17(40)13(5-36)47-28)18(4 1)15(34)27(45-11)50-24-14 (6-37)48-29(21(24)44)52-2 5-16(39)7(31)1-8(32)22(25 )49-26-9(33)2-10(38)12(4- 35)46-26/h7-29,35-44H,1-6 ,30-34H2/t7-,8+,9-,10+,11 +,12-,13-,14-,15-,16+,17- ,18-,19+,20+,21-,22-,23-, 24-,25-,26-,27-,28-,29+/m 1/s1; DBLVDAUGBTYDFR-SWMBIRFSSA-N |
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@ @H]2[C@@H](C[C@@H]([C@H](O2)CO)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[C@@H]5[C@ H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)N)O) O)N; C1C(C(C(C(C1N)OC2C(CC(C(O2)CO)O)N)O C3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)OC5C(C(C( C(O5)CO)O)O)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[C@H]4N)[C@H](N)[C @@H](O)[C@@H]1O[C@H]5O[C@H](CO)[C@@H](O) [C@H](O)[C@@H]5O; 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)C[CH]4N )[CH](N)[CH](O)[CH]1O[CH]5O[CH](CO)[CH]( O)[CH](O)[CH]5O; O(C2C(OC1OC(CO)C(O)CC1N )C(N)CC(N)C2O)C5OC(C(OC4OC(CN)C(OC3OC(CO )C(O)C(O)C3O)C(O)C4N)C5O)CO |
(2R,3S,4S,5S,6R)-2-((2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3S,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R ,5S,6R)-3-AMINO-5-HYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-4-HYDROXY-2-(HYDROXYMET HYL)-TETRAHYDROFURAN-3-YLOXY)-4-HYDROXY-TETRAHYDRO-2H-PYRAN-3-YLOXY)-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL; LIVIDOMYCIN A; O-2-AMINO-2,3-DIDEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-[BETA-D-MANNOPYRANOSYL-(1,4)-O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPY RANOSYL-(1,3)-BETA-D-RIBOFURANOSYL-(1,5)-2-DEOXY-D-STREPTAMINE |
| 335 |  LLL CHEMBL194126 DB04729 ZINC000008216590 |
90 | C19 H39 N5 O7 | InChI=1S/C19H39N5O7/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/h8-18,24-27 H,3-7,20-23H2,1-2H3/t8-,9 +,10-,11+,12-,13+,14+,15- ,16+,17+,18+,19-/m0/s1; VEGXETMJINRLTH-BOZYPMBZSA-N |
CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH] (N)C[CH](N)[CH](O[CH]3O[CH](CN)CC[CH]3N) [CH]2O; O(C2C(O)C(OC1OC(CN)CCC1N)C(N)CC2 N)C3OCC(O)(C(NC)C3O)C; CC1(COC(C(C1NC)O) OC2C(CC(C(C2O)OC3C(CCC(O3)CN)N)N)N)O; 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@H](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]3O[C@H](CN)CC[C@H]3 N)[C@@H]2O |
(2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-DIAMINO-3-((2R,3R,6S)-3-AMINO-6-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-2-HYDR OXYCYCLOHEXYLOXY)-5-METHYL-4-(METHYLAMINO)-TETRAHYDRO-2H-PYRAN-3,5-DIOL; GENTAMICIN C1A |
| 336 |  LMA ZINC000263620420 |
2 | C43 H74 O15 | InChI=1S/C43H74O15/c1-20- 18-42(13,49)38(47)26(7)36 (54-30(11)45)25(6)35(22(3 )28(9)44)57-40(48)27(8)37 (24(5)34(20)58-41-23(4)32 (50-15)17-21(2)52-41)56-3 3-19-43(14,51-16)39(29(10 )53-33)55-31(12)46/h20-29 ,32-37,39,41,44,49H,17-19 H2,1-16H3/t20-,21+,22+,23 +,24+,25-,26+,27+,28+,29- ,32-,33-,34-,35+,36-,37-, 39+,41-,42-,43+/m0/s1; FIYJFVCGASKYLV-QDYGBMDYSA-N |
CC1CC(C(C(O1)OC2C(CC(C(=O)C(C(C(C(OC(=O) C(C(C2C)OC3CC(C(C(O3)C)OC(=O)C)(C)OC)C)C (C)C(C)O)C)OC(=O)C)C)(C)O)C)C)OC; CO[CH] 1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C)(O)C( =O)[CH](C)[CH](OC(C)=O)[CH](C)[CH](OC(=O )[CH](C)[CH](O[CH]3C[C](C)(OC)[CH](OC(C) =O)[CH](C)O3)[CH]2C)[CH](C)[CH](C)O)[CH] 1C; O=C3OC(C(C)C(O)C)C(C)C(OC(=O)C)C(C(= O)C(O)(C)CC(C)C(OC1OC(C)CC(OC)C1C)C(C(OC 2OC(C(OC(=O)C)C(OC)(C2)C)C)C3C)C)C; 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](OC( =O)[C@@H]([C@H]([C@@H]2C)O[C@H]3C[C@@]([ C@@H]([C@@H](O3)C)OC(=O)C)(C)OC)C)[C@H]( C)[C@@H](C)O)C)OC(=O)C)C)(C)O)C)C)OC; CO [C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C) C[C@](C)(O)C(=O)[C@H](C)[C@@H](OC(C)=O)[ C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](O[C@H ]3C[C@@](C)(OC)[C@H](OC(C)=O)[C@H](C)O3) [C@@H]2C)[C@H](C)[C@@H](C)O)[C@@H]1C |
Lankamycin; [(2S,3R,4R,6R)-6-[[(1S,2R,3S,4S,6S,8R,9S,10S,11R,14R)-9-acetyloxy-6-hydroxy-11-[(2R,3R)-3-hydroxybutan-2-yl]-3-[(2S,3R, 4S,6R)-4-methoxy-3,6-dimethyl-oxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-7,13-dioxo-12-oxacyclotetradec-1-yl]oxy]-4-methoxy- 2,4-dimethyl-oxan-3-yl] ethanoate |
| 337 |  LUJ CHEMBL4538701 |
6 | C26 H51 N5 O13 | InChI=1S/C26H51N5O13/c1-2 -3-8-12(6-32)40-24(14(30) 16(8)34)42-21-10(29)4-9(2 8)17(35)23(21)44-26-20(38 )22(13(7-33)41-26)43-25-1 5(31)19(37)18(36)11(5-27) 39-25/h8-26,32-38H,2-7,27 -31H2,1H3/t8-,9-,10+,11+, 12-,13-,14-,15-,16+,17+,1 8-,19-,20-,21-,22-,23-,24 -,25-,26+/m1/s1; GSHRTHLCTXGYPA-RNNXBIGMSA-N |
CCC[C@H]1[C@H](O)[C@@H](N)[C@H](O[C@@H]1 CO)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]4O[C@ @H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O; CCCC1C(OC(C(C1O)N)OC2C(CC(C(C2OC3C(C(C( O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N)N)CO; CCC[CH]1[CH](O)[CH](N)[CH](O[CH]1CO)O[C H]2[CH](N)C[CH](N)[CH](O)[CH]2O[CH]3O[CH ](CO)[CH](O[CH]4O[CH](CN)[CH](O)[CH](O)[ CH]4N)[CH]3O; CCCC1C(CO)OC(C(C1O)N)OC2C( N)CC(C(C2OC3OC(CO)C(C3O)OC4OC(CN)C(O)C(O )C4N)O)N; CCC[C@@H]1[C@H](O[C@@H]([C@@H] ([C@H]1O)N)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]([C@H]([C@@H]([C@@H](O4)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-hydroxyc yclohexyl 2-amino-2,4-dideoxy-4-propyl-alpha-D-glucopyranoside; propylamycin |
| 338 |  LXI |
8 | C13 H17 N8 O6 P S | InChI=1S/C13H17N8O6PS/c14 -12-18-9-6(10(24)19-12)17 -4-20(9)11-8(23)7(22)5(27 -11)3-26-28(25,29)21-2-1- 16-13(21)15/h1-2,4-5,7-8, 11,22-23H,3H2,(H2,15,16)( H,25,29)(H3,14,18,19,24)/ t5-,7-,8-,11-,28-/m1/s1; KURJQYGWAXZKPO-RMPAVHDKSA-N |
NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](S) (=O)n4ccnc4N)[CH](O)[CH]3O; NC1=Nc2n(cnc 2C(=O)N1)[C@@H]3O[C@H](CO[P@](S)(=O)n4cc nc4N)[C@@H](O)[C@H]3O; c1cn(c(n1)N)[P@@] (=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cn c4c3N=C(NC4=O)N)O)O)S; Nc1nccn1P(=O)(S)O CC1OC(n2cnc3c2N=C(N)NC3=O)C(O)C1O; c1cn( c(n1)N)P(=O)(OCC2C(C(C(O2)n3cnc4c3N=C(NC 4=O)N)O)O)S |
5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine |
| 339 |  LXR |
1 | C13 H17 N8 O6 P | InChI=1S/C13H17N8O6P/c14- 10-7-11(18-4-17-10)20(5-1 9-7)12-9(23)8(22)6(27-12) 3-26-28(24,25)21-2-1-16-1 3(21)15/h1-2,4-6,8-9,12,2 2-23H,3H2,(H2,15,16)(H,24 ,25)(H2,14,17,18)/t6-,8-, 9-,12-/m1/s1; VRUNWCWGNRYOCC-WOUKDFQISA-N |
c1cn(c(n1)N)P(=O)(O)OCC2C(C(C(O2)n3cnc4c 3ncnc4N)O)O; Nc1nccn1P(=O)(O)OCC1OC(n2cn c3c(N)ncnc32)C(O)C1O; Nc1nccn1[P](O)(=O) OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c( N)ncnc34; c1cn(c(n1)N)P(=O)(O)OC[C@@H]2[ C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; Nc1nccn1[P](O)(=O)OC[CH]2O[CH]([CH](O)[ CH]2O)n3cnc4c(N)ncnc34 |
5'-O-[(S)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]adenosine |
| 340 |  LYA CHEMBL225072 DB00642 ZINC000001540998 |
2 | C20 H21 N5 O6 | InChI=1S/C20H21N5O6/c21-2 0-24-16-15(18(29)25-20)12 (9-22-16)6-3-10-1-4-11(5- 2-10)17(28)23-13(19(30)31 )7-8-14(26)27/h1-2,4-5,9, 13H,3,6-8H2,(H,23,28)(H,2 6,27)(H,30,31)(H4,21,22,2 4,25,29)/t13-/m0/s1; WBXPDJSOTKVWSJ-ZDUSSCGKSA-N |
NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[CH](CCC (O)=O)C(O)=O)c[nH]c2N1; NC1=NC(=O)c2c(CC c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c [nH]c2N1; O=C(O)C(NC(=O)c1ccc(cc1)CCc2cn c3NC(=NC(=O)c23)N)CCC(=O)O; c1cc(ccc1CCc 2c[nH]c3c2C(=O)N=C(N3)N)C(=O)NC(CCC(=O)O )C(=O)O; c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C( N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID; LY231514 |
| 341 |  LYS |
15 | C6 H15 N2 O2 | InChI=1S/C6H14N2O2/c7-4-2 -1-3-5(8)6(9)10/h5H,1-4,7 -8H2,(H,9,10)/p+1/t5-/m0/ s1; KDXKERNSBIXSRK-YFKPBYRVSA-O |
N[CH](CCCC[NH3+])C(O)=O; O=C(O)C(N)CCCC[ NH3+]; C(CC[NH3+])C[C@@H](C(=O)O)N; N[C@ @H](CCCC[NH3+])C(O)=O; C(CC[NH3+])CC(C(= O)O)N |
LYSINE |
| 342 |  M2D |
2 | C26 H37 N3 O7 | InChI=1S/C26H37N3O7/c1-15 (2)24-17(4)8-9-22(32)27-1 0-6-7-16(3)11-19(30)12-20 (31)13-23-29-21(14-35-23) 25(33)28-18(5)26(34)36-24 /h6-9,11,14-15,17-20,24,3 0-31H,10,12-13H2,1-5H3,(H ,27,32)(H,28,33)/b7-6-,9- 8+,16-11+/t17-,18-,19-,20 +,24-/m1/s1; SAQNYTQFLPVTNJ-YHZICBGDSA-N |
CC(C)[CH]1OC(=O)[CH](C)NC(=O)c2coc(C[CH] (O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n2; CC1C=CC(=O)NCC=CC(=CC(CC(Cc2nc(co2)C(=O )NC(C(=O)OC1C(C)C)C)O)O)C; C[C@@H]1/C=C/ C(=O)NC/C=C\C(=C\[C@H](C[C@@H](Cc2nc(co2 )C(=O)N[C@@H](C(=O)O[C@@H]1C(C)C)C)O)O)\ C; CC(C)[C@H]1OC(=O)[C@@H](C)NC(=O)c2coc (C[C@@H](O)C[C@H](O)/C=C(C)/C=C\CNC(=O)/ C=C/[C@H]1C)n2 |
Madumycin II |
| 343 |  M5Z ZINC000263620627 |
1 | C32 H53 N5 O14 | InChI=1S/C32H53N5O14/c33- 9-15-22(40)23(41)19(36)30 (45-15)50-27-16(10-38)46- 32(25(27)43)51-29-21(39)1 3(34)8-14(35)26(29)49-31- 20(37)24(42)28-17(47-31)1 1-44-18(48-28)7-6-12-4-2- 1-3-5-12/h1-5,13-32,38-43 H,6-11,33-37H2/t13-,14+,1 5+,16-,17-,18-,19-,20-,21 +,22-,23-,24-,25-,26-,27- ,28-,29-,30-,31-,32+/m1/s 1; JVOSAEIJIXVWJU-TZWNKDFKSA-N |
c1ccc(cc1)CC[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; c1ccc(cc1)CCC 2OCC3C(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 ; 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]5 CO[CH](CCc6ccccc6)O[CH]5[CH](O)[CH]4N)[C H]2O)[CH](N)[CH](O)[CH]1O; 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]5CO[C@@H](CCc6ccccc6)O[C@H]5[C@H](O)[ C@H]4N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1 O; O4C(OC3C(N)CC(N)C(O)C3OC2OC(CO)C(OC1O C(CN)C(O)C(O)C1N)C2O)C(N)C(O)C5OC(OCC45) CCc6ccccc6 |
(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-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranoside |
| 344 |  M7M ZINC000098209154 |
1 | C13 H23 N5 O11 P2 | InChI=1S/C13H23N5O11P2/c1 -16(2)13-14-10-7(11(21)15 -13)17(3)5-18(10)12-9(20) 8(19)6(28-12)4-27-31(25,2 6)29-30(22,23)24/h6,8-9,1 2,19-20H,4-5H2,1-3H3,(H,2 5,26)(H,14,15,21)(H2,22,2 3,24)/t6-,8-,9-,12-/m1/s1; DHQQIEJARUGVNZ-WOUKDFQISA-N |
CN(C)C1=NC(=O)C2=C(N1)N(CN2C)[C@@H]3O[C@ H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@ H]3O; CN1CN(C2=C1C(=O)N=C(N2)N(C)C)[C@H] 3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP (=O)(O)O)O)O; CN(C)C1=NC(=O)C2=C(N1)N(CN 2C)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[ CH](O)[CH]3O; CN1CN(C2=C1C(=O)N=C(N2)N(C )C)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O; O=P(O)(O)OP(=O)(O)OCC3OC(N1C2=C(N(C1)C)C (=O)N=C(N(C)C)N2)C(O)C3O |
N,N,7-trimethylguanosine 5'-(trihydrogen diphosphate) |
| 345 |  MES CHEMBL1234276 DB03814 ZINC000001583444 |
12 | C6 H13 N O4 S | InChI=1S/C6H13NO4S/c8-12( 9,10)6-3-7-1-4-11-5-2-7/h 1-6H2,(H,8,9,10); SXGZJKUKBWWHRA-UHFFFAOYSA-N |
[O-][S](=O)(=O)CC[NH+]1CCOCC1; C1COCC[NH +]1CCS(=O)(=O)[O-]; [O-]S(=O)(=O)CC[NH+] 1CCOCC1 |
2-(N-MORPHOLINO)-ETHANESULFONIC ACID |
| 346 |  MET CHEMBL42336 DB00134 ZINC000001532529 |
13 | C5 H11 N O2 S | InChI=1S/C5H11NO2S/c1-9-3 -2-4(6)5(7)8/h4H,2-3,6H2, 1H3,(H,7,8)/t4-/m0/s1; FFEARJCKVFRZRR-BYPYZUCNSA-N |
CSCC[CH](N)C(O)=O; CSCCC(C(=O)O)N; CSCC[ C@H](N)C(O)=O; CSCC[C@@H](C(=O)O)N; O=C( O)C(N)CCSC |
METHIONINE |
| 347 |  MG DB01378 |
0 | Mg | InChI=1S/Mg/q+2; JLVVSXFLKOJNIY-UHFFFAOYSA-N |
[Mg+2]; [Mg++] | MAGNESIUM ION |
| 348 |  MGR CHEMBL1181633 DB03895 ZINC000003953819 |
1 | C23 H25 N2 | InChI=1S/C23H25N2/c1-24(2 )21-14-10-19(11-15-21)23( 18-8-6-5-7-9-18)20-12-16- 22(17-13-20)25(3)4/h5-17H ,1-4H3/q+1; VFCNQNZNPKRXIT-UHFFFAOYSA-N |
CN(C)c1ccc(cc1)C(c2ccccc2)=C3C=CC(C=C3)= [N+](C)C; CN(C)c1ccc(cc1)C(=C2C=CC(=[N+] (C)C)C=C2)c3ccccc3; C(=C1\C=C/C(=[N+](/C )C)C=C1)(\c2ccccc2)c3ccc(N(C)C)cc3 |
MALACHITE GREEN |
| 349 |  MGX ZINC000004658576 |
2 | C2 H7 N3 | InChI=1S/C2H7N3/c1-5-2(3) 4/h1H3,(H4,3,4,5); CHJJGSNFBQVOTG-UHFFFAOYSA-N |
[H]/N=C(/N)\NC; CNC(N)=N; [N@H]=C(N)NC; [H]N=C(N)NC |
1-METHYLGUANIDINE |
| 350 |  MIV ZINC000087528531 |
1 | C37 H61 N O11 | InChI=1S/C37H61NO11/c1-11 -29-26(20-45-37-35(44-10) 34(43-9)31(41)25(6)47-37) 14-12-13-15-28(39)22(3)18 -23(4)33(21(2)16-17-30(40 )48-29)49-36-32(42)27(38( 7)8)19-24(5)46-36/h12-17, 21-27,29,31-37,41-42H,11, 18-20H2,1-10H3/b14-12+,15 -13+,17-16+/t21-,22+,23-, 24+,25+,26+,27-,29+,31+,3 2+,33+,34+,35+,36-,37+/m0 /s1; DBTIHDIIXPQOFR-JMHKOBKLSA-N |
CC[CH]1OC(=O)C=C[CH](C)[CH](O[CH]2O[CH]( C)C[CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O )C=CC=C[CH]1CO[CH]3O[CH](C)[CH](O)[CH](O C)[CH]3OC; 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=C\[C@ @H]1CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC )[C@H]3OC; CCC1C(C=CC=CC(=O)C(CC(C(C(C=C C(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)COC 3C(C(C(C(O3)C)O)OC)OC; CC[C@@H]1[C@H](\C =C\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H]( \C=C\C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H ](O2)C)N(C)C)O)C)C)CO[C@H]3[C@@H]([C@@H] ([C@@H]([C@H](O3)C)O)OC)OC |
MYCINAMICIN IV |
| 351 |  MIX CHEMBL58 DB01204 ZINC000003794794 |
1 | C22 H28 N4 O6 | InChI=1S/C22H28N4O6/c27-1 1-9-23-5-7-25-13-1-2-14(2 6-8-6-24-10-12-28)18-17(1 3)21(31)19-15(29)3-4-16(3 0)20(19)22(18)32/h1-4,23- 30H,5-12H2; KKZJGLLVHKMTCM-UHFFFAOYSA-N |
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O) c3C(=O)c12; O=C2c1c(c(NCCNCCO)ccc1NCCNCC O)C(=O)c3c2c(O)ccc3O; c1cc(c2c(c1NCCNCCO )C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO |
1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE; MITOXANTRONE; 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE |
| 352 |  MLI DB02201 |
4 | C3 H2 O4 | InChI=1S/C3H4O4/c4-2(5)1- 3(6)7/h1H2,(H,4,5)(H,6,7) /p-2; OFOBLEOULBTSOW-UHFFFAOYSA-L |
[O-]C(=O)CC([O-])=O; C(C(=O)[O-])C(=O)[O -] |
MALONATE ION |
| 353 |  MMC |
4 | C H3 Hg | InChI=1S/CH3.Hg/h1H3;/q;+ 1; DBUXSCUEGJMZAE-UHFFFAOYSA-N |
C[Hg+]; [Hg+]C | METHYL MERCURY ION |
| 354 |  MMP |
1 | C35 H40 N4 O4 | InChI=1S/C35H40N4O4/c1-8- 22-18(3)28-17-33-23(9-2)2 1(6)32(39(33)7)16-27-20(5 )25(11-13-35(42)43)31(38- 27)15-30-24(10-12-34(40)4 1)19(4)26(36-30)14-29(22) 37-28/h14-17,36H,8-13H2,1 -7H3,(H,40,41)(H,42,43)/b 26-14-,27-16-,28-17-,29-1 4-,30-15-,31-15-,32-16-,3 3-17-; YNWHQWMCLCANDI-YIYRCNGCSA-N |
CCc1c(C)c2cc3n(C)c(cc4nc(cc5[nH]c(cc1n2) c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3CC; O=C(O)CCc3c(c4cc1nc(C(=C1CC)C)cc5n(c(cc2 nc(C(=C2C)CCC(=O)O)cc3n4)c(c5CC)C)C)C; C Cc1c(c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc1n2C )C(=C5CC)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C; CCc1c(c2cc3nc(\cc/4\c(c(/c(/[nH]4)c/c5n /c(c\c1n2C)/C(=C5CC)C)C)CCC(=O)O)C(=C3C) CCC(=O)O)C |
N-METHYLMESOPORPHYRIN |
| 355 |  MN DB06757 |
732 | Mn | InChI=1S/Mn/q+2; WAEMQWOKJMHJLA-UHFFFAOYSA-N |
[Mn+2]; [Mn++] | MANGANESE (II) ION |
| 356 |  MPD DB03564 ZINC000000388075 |
222 | C6 H14 O2 | InChI=1S/C6H14O2/c1-5(7)4 -6(2,3)8/h5,7-8H,4H2,1-3H 3/t5-/m0/s1; SVTBMSDMJJWYQN-YFKPBYRVSA-N |
C[C@H](O)CC(C)(C)O; CC(CC(C)(C)O)O; C[C@ @H](CC(C)(C)O)O; C[CH](O)CC(C)(C)O; OC(C )CC(O)(C)C |
(4S)-2-METHYL-2,4-PENTANEDIOL |
| 357 |  MQ6 ZINC000021992892 |
2 | C28 H37 N O9 | InChI=1S/C28H37NO9/c1-26( 2,32)8-9-28(33,15-22(30)3 5-4)25(31)38-24-21(34-3)1 4-27-7-5-10-29(27)11-6-17 -12-19-20(37-16-36-19)13- 18(17)23(24)27/h12-14,23- 24,32-33H,5-11,15-16H2,1- 4H3/t23-,24-,27+,28+/m1/s 1; HAVJATCHLFRDHY-ZBVBGGFBSA-N |
COC(=O)C[C@@](O)(CCC(C)(C)O)C(=O)O[C@H]1 [C@H]2c3cc4OCOc4cc3CCN5CCC[C@]25C=C1OC; CC(C)(CC[C@](CC(=O)OC)(C(=O)O[C@H]1[C@H] 2c3cc4c(cc3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O )O; CC(C)(CCC(CC(=O)OC)(C(=O)OC1C2c3cc4c (cc3CCN5C2(CCC5)C=C1OC)OCO4)O)O; COC(=O) C[C](O)(CCC(C)(C)O)C(=O)O[CH]1[CH]2c3cc4 OCOc4cc3CCN5CCC[C]25C=C1OC; O=C(OC)CC(O) (CCC(C)(C)O)C(=O)OC1C2c3cc4OCOc4cc3CCN3C CCC23C=C1OC |
Harringtonine; (9R)-O~3~-[(2S)-2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]cephalotaxine |
| 358 |  MQC |
4 | C18 H18 N4 O | InChI=1S/C18H18N4O/c1-11- 8-17(22-13-4-3-5-14(10-13 )23-2)15-9-12(18(19)20)6- 7-16(15)21-11/h3-10H,1-2H 3,(H3,19,20)(H,21,22); FPVZIQCHGNLJIP-UHFFFAOYSA-N |
N=C(/N)c2cc1c(cc(nc1cc2)C)Nc3cccc(c3)OC; Cc1cc(c2cc(ccc2n1)C(=N)N)Nc3cccc(c3)OC; [H]/N=C(\c1ccc2c(c1)c(cc(n2)C)Nc3cccc(c 3)OC)/N; COc1cccc(Nc2cc(C)nc3ccc(cc23)C( N)=N)c1 |
4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide |
| 359 |  MRD ZINC000003860897 |
1 | C6 H14 O2 | InChI=1S/C6H14O2/c1-5(7)4 -6(2,3)8/h5,7-8H,4H2,1-3H 3/t5-/m1/s1; SVTBMSDMJJWYQN-RXMQYKEDSA-N |
C[C@@H](O)CC(C)(C)O; CC(CC(C)(C)O)O; C[C @H](CC(C)(C)O)O; C[CH](O)CC(C)(C)O; OC(C )CC(O)(C)C |
(4R)-2-METHYLPENTANE-2,4-DIOL |
| 360 |  MS6 CHEMBL36661 |
2 | C5 H13 N S2 | InChI=1S/C5H13NS2/c1-8-3- 2-5(6)4-7/h5,7H,2-4,6H2,1 H3/t5-/m0/s1; NSPBTQHSHXESOT-YFKPBYRVSA-N |
CSCCC(CS)N; C(N)(CS)CCSC; CSCC[C@H](N)CS ; CSCC[C@@H](CS)N; CSCC[CH](N)CS |
(2S)-2-amino-4-(methylsulfanyl)butane-1-thiol |
| 361 |  MT9 CHEMBL489347 ZINC000008436988 |
3 | C25 H43 N O7 | InChI=1S/C25H43NO7/c1-9-2 0-25(6,30)11-10-19(27)14( 2)12-15(3)22(17(5)23(29)3 2-20)33-24-21(28)18(26(7) 8)13-16(4)31-24/h10-11,14 -18,20-22,24,28,30H,9,12- 13H2,1-8H3/b11-10+/t14-,1 5+,16-,17-,18+,20-,21-,22 +,24+,25+/m1/s1; HUKYPYXOBINMND-HYUJHOPRSA-N |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C @H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C @@H](C)C(=O)/C=C/[C@]1(C)O; CC[CH]1OC(=O )[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O) N(C)C)[CH](C)C[CH](C)C(=O)C=C[C]1(C)O; O =C2OC(CC)C(O)(C=CC(=O)C(C)CC(C(OC1OC(CC( N(C)C)C1O)C)C2C)C)C; CCC1C(C=CC(=O)C(CC( C(C(C(=O)O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C )(C)O; CC[C@@H]1[C@@](\C=C\C(=O)[C@@H](C [C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@ @H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O |
(3R,4S,5S,7R,9E,11S,12R)-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside; methymycin |
| 362 |  MTA CHEMBL277041 DB02282 ZINC000004228245 |
9 | C11 H15 N5 O3 S | InChI=1S/C11H15N5O3S/c1-2 0-2-5-7(17)8(18)11(19-5)1 6-4-15-6-9(12)13-3-14-10( 6)16/h3-5,7-8,11,17-18H,2 H2,1H3,(H2,12,13,14)/t5-, 7-,8-,11-/m1/s1; WUUGFSXJNOTRMR-IOSLPCCCSA-N |
CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O; CSC[C@ H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn c23; n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N; CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)n cnc23; CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n 2cnc3c2ncnc3N)O)O |
5'-DEOXY-5'-METHYLTHIOADENOSINE |
| 363 |  MUL CHEMBL1234521 DB11468 ZINC000004217557 |
5 | C28 H47 N O4 S | InChI=1S/C28H47NO4S/c1-8- 26(6)17-22(33-23(31)18-34 -16-15-29(9-2)10-3)27(7)1 9(4)11-13-28(20(5)25(26)3 2)14-12-21(30)24(27)28/h8 ,19-20,22,24-25,32H,1,9-1 8H2,2-7H3/t19-,20+,22-,24 +,25+,26-,27+,28+/m1/s1; UURAUHCOJAIIRQ-QGLSALSOSA-N |
O=C2CCC13C(C(O)C(\C=C)(C)CC(OC(=O)CSCCN( CC)CC)C(C(CC1)C)(C)C23)C; CCN(CC)CCSCC(= O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[ C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C =C; CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C= C)[C@@H](O)[C@H](C)[C@@]23CC[C@@H](C)[C@ ]1(C)[C@@H]2C(=O)CC3; CCN(CC)CCSCC(=O)OC 1CC(C(C(C23CCC(C1(C2C(=O)CC3)C)C)C)O)(C) C=C; CCN(CC)CCSCC(=O)O[CH]1C[C](C)(C=C)[ CH](O)[CH](C)[C]23CC[CH](C)[C]1(C)[CH]2C (=O)CC3 |
TIAMULIN; (4R,5S,6S,8R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8-YL {[2-(DIETHYLAMINO)ETHYL]SULFANYL}ACETATE |
| 364 |  MVM CHEMBL4109308 |
8 | C22 H20 Cl N7 O | InChI=1S/C22H20ClN7O/c23- 18-5-2-12-25-20(18)29(17- 4-1-11-24-14-17)22(31)15- 7-9-16(10-8-15)30-21-19(2 7-28-30)6-3-13-26-21/h2-3 ,5-10,12-13,17,24H,1,4,11 ,14H2/t17-/m1/s1; FDTXHWQFIXYHCL-QGZVFWFLSA-N |
Clc1cccnc1N([CH]2CCCNC2)C(=O)c3ccc(cc3)n 4nnc5cccnc45; Clc1cccnc1N([C@@H]2CCCNC2) C(=O)c3ccc(cc3)n4nnc5cccnc45; c1cc2c(nc1 )n(nn2)c3ccc(cc3)C(=O)N(c4c(cccn4)Cl)C5C CCNC5; c1cc2c(nc1)n(nn2)c3ccc(cc3)C(=O)N (c4c(cccn4)Cl)[C@@H]5CCCNC5; C1CC(CNC1)N (c2c(Cl)cccn2)C(c3ccc(cc3)n5c4ncccc4nn5) =O |
N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide |
| 365 |  MYL CHEMBL497719 ZINC000026175752 |
1 | C24 H41 N O10 | InChI=1S/C24H41NO10/c1-12 -9-24(31-7,35-14(3)13(12) 2)19(28)21(29)25-22-18-17 (32-11-33-22)20(30-6)23(4 ,5)16(34-18)8-15(27)10-26 /h13-20,22,26-28H,1,8-11H 2,2-7H3,(H,25,29)/t13-,14 -,15+,16-,17+,18+,19-,20- ,22-,24-/m1/s1; IJASURGZDJYQGF-RXLGVIKCSA-N |
CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC (CO)O)(C)C)OC)OCO2)O)OC)C; CO[C@@H]1[C@H ]2OCO[C@@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[ C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@ H](O)CO)C1(C)C; CO[CH]1[CH]2OCO[CH](NC(= O)[CH](O)[C]3(CC(=C)[CH](C)[CH](C)O3)OC) [CH]2O[CH](C[CH](O)CO)C1(C)C; O=C(NC2OCO C1C(OC)C(C(OC12)CC(O)CO)(C)C)C(O)C3(OC)O C(C)C(C(=C)/C3)C; C[C@H]1[C@H](O[C@](CC1 =C)([C@@H](C(=O)N[C@H]2[C@@H]3[C@@H]([C@ H](C([C@H](O3)C[C@@H](CO)O)(C)C)OC)OCO2) O)OC)C |
Mycalamide A; (2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxin-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide |
| 366 |  N ZINC000005850787 |
2 | C5 H11 O7 P | InChI=1S/C5H11O7P/c6-3-1- 11-4(5(3)7)2-12-13(8,9)10 /h3-7H,1-2H2,(H2,8,9,10)/ t3-,4+,5-/m0/s1; CYZZKTRFOOKUMT-LMVFSUKVSA-N |
O=P(OCC1OCC(O)C1O)(O)O; O[CH]1CO[CH](CO[ P](O)(O)=O)[CH]1O; C1C(C(C(O1)COP(=O)(O) O)O)O; O[C@H]1CO[C@H](CO[P](O)(O)=O)[C@H ]1O; C1[C@@H]([C@@H]([C@H](O1)COP(=O)(O) O)O)O |
ANY 5'-MONOPHOSPHATE NUCLEOTIDE; 1-DEOXY-RIBOFURANOSE-5'-PHOSPHATE |
| 367 |  N2P CHEMBL119296 DB03854 ZINC000001529253 |
9 | C5 H14 N2 | InChI=1S/C5H14N2/c6-4-2-1 -3-5-7/h1-7H2; VHRGRCVQAFMJIZ-UHFFFAOYSA-N |
NCCCCCN; C(CCN)CCN | PENTANE-1,5-DIAMINE |
| 368 |  N30 CHEMBL474967 ZINC000044018455 |
2 | C17 H34 N4 O10 | InChI=1S/C17H34N4O10/c18- 2-6-10(24)13(27)17(28-6)3 1-15-9(23)4(19)1-5(20)14( 15)30-16-8(21)12(26)11(25 )7(3-22)29-16/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; FNBQIDOUCINBIA-VVPCINPTSA-N |
O(C2C(OC1OC(CO)C(O)C(O)C1N)C(N)CC(N)C2O) C3OC(C(O)C3O)CN; NC[C@H]1O[C@@H](O[C@@H] 2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]3 O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H] (O)[C@@H]1O; NC[CH]1O[CH](O[CH]2[CH](O)[ CH](N)C[CH](N)[CH]2O[CH]3O[CH](CO)[CH](O )[CH](O)[CH]3N)[CH](O)[CH]1O; C1[C@H]([C @@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H] ([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[ C@@H]([C@@H]([C@H](O3)CN)O)O)O)N; C1C(C( C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C( O3)CN)O)O)O)N |
(1R,2R,3S,4R,6S)-4,6-DIAMINO-2-[(5-AMINO-5-DEOXY-BETA-D-RIBOFURANOSYL)OXY]-3-HYDROXYCYCLOHEXYL 2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSIDE |
| 369 |  N33 ZINC000064436308 |
2 | C19 H38 N4 O12 | InChI=1S/C19H38N4O12/c20- 5-1-6(21)15(14(29)11(5)26 )35-19-10(23)17(13(28)8(3 -25)34-19)32-4-31-16-9(22 )18(30)33-7(2-24)12(16)27 /h5-19,24-30H,1-4,20-23H2 /t5-,6+,7-,8-,9-,10-,11+, 12-,13-,14-,15-,16-,17-,1 8+,19-/m1/s1; BKAACSMFIQVWGC-LZHQQFSOSA-N |
O(C1C(O)C(O)C(N)CC1N)C3OC(C(O)C(OCOC2C(N )C(O)OC(CO)C2O)C3N)CO; C1C(C(C(C(C1N)OC2 C(C(C(C(O2)CO)O)OCOC3C(C(OC(C3O)CO)O)N)N )O)O)N; N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O [C@H](CO)[C@@H](O)[C@H](OCO[C@@H]3[C@@H] (N)[C@@H](O)O[C@H](CO)[C@H]3O)[C@H]2N)[C @H](O)[C@H]1O; N[CH]1C[CH](N)[CH](O[CH]2 O[CH](CO)[CH](O)[CH](OCO[CH]3[CH](N)[CH] (O)O[CH](CO)[CH]3O)[CH]2N)[CH](O)[CH]1O; C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C @@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O CO[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO) O)N)N)O)O)N |
|
| 370 |  N6E CHEMBL1199042 ZINC000049774268 |
1 | C11 H18 N5 O13 P3 | InChI=1S/C11H18N5O13P3/c1 -12-9-6-10(14-3-13-9)16(4 -15-6)11-8(18)7(17)5(27-1 1)2-26-31(22,23)29-32(24, 25)28-30(19,20)21/h3-5,7- 8,11,17-18H,2H2,1H3,(H,22 ,23)(H,24,25)(H,12,13,14) (H2,19,20,21)/t5-,7-,8-,1 1-/m1/s1; LCQWKKZWHQFOAH-IOSLPCCCSA-N |
CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O) OP(=O)(O)OP(=O)(O)O)O)O; CNc1c2c(ncn1)n( cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O) (O)OP(=O)(O)OP(=O)(O)O)O)O; CNc1ncnc2n(c nc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O [P](O)(O)=O)[CH](O)[CH]3O; CNc1ncnc2n(cn c12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O )O[P](O)(O)=O)[C@@H](O)[C@H]3O |
N6-Methyladenosine 5'-triphosphate |
| 371 |  N6M CHEMBL1738843 ZINC000000391197 |
1 | C6 H7 N5 | InChI=1S/C6H7N5/c1-7-5-4- 6(10-2-8-4)11-3-9-5/h2-3H ,1H3,(H2,7,8,9,10,11); CKOMXBHMKXXTNW-UHFFFAOYSA-N |
CNc1ncnc2[nH]cnc12; n2c1c(ncn1)c(nc2)NC; CNc1c2c([nH]cn2)ncn1 |
N-METHYL-9H-PURIN-6-AMINE; N6-METHYL ADENINE |
| 372 |  NA DB14516 |
4957 | Na | InChI=1S/Na/q+1; FKNQFGJONOIPTF-UHFFFAOYSA-N |
[Na+] | SODIUM ION |
| 373 |  NAD CHEMBL1234613 DB14128 |
36 | C21 H27 N7 O14 P2 | InChI=1S/C21H27N7O14P2/c2 2-17-12-19(25-7-24-17)28( 8-26-12)21-16(32)14(30)11 (41-21)6-39-44(36,37)42-4 3(34,35)38-5-10-13(29)15( 31)20(40-10)27-3-1-2-9(4- 27)18(23)33/h1-4,7-8,10-1 1,13-16,20-21,29-32H,5-6H 2,(H5-,22,23,24,25,33,34, 35,36,37)/t10-,11-,13-,14 -,15-,16-,20-,21-/m1/s1; BAWFJGJZGIEFAR-NNYOXOHSSA-N |
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([ O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H] (O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C @H]2O; c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)( [O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5 N)O)O)O)O)C(=O)N; NC(=O)c1ccc[n+](c1)[CH ]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH] 3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[C H](O)[CH]2O; c1cc(c[n+](c1)[C@H]2[C@@H]( [C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@]( =O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4c nc5c4ncnc5N)O)O)O)O)C(=O)N |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
| 374 |  NAI CHEMBL1234616 DB00157 ZINC000008215403 |
1 | C21 H29 N7 O14 P2 | InChI=1S/C21H29N7O14P2/c2 2-17-12-19(25-7-24-17)28( 8-26-12)21-16(32)14(30)11 (41-21)6-39-44(36,37)42-4 3(34,35)38-5-10-13(29)15( 31)20(40-10)27-3-1-2-9(4- 27)18(23)33/h1,3-4,7-8,10 -11,13-16,20-21,29-32H,2, 5-6H2,(H2,23,33)(H,34,35) (H,36,37)(H2,22,24,25)/t1 0-,11-,13-,14-,15-,16-,20 -,21-/m1/s1; BOPGDPNILDQYTO-NNYOXOHSSA-N |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O P(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N) O)O)O)O)N; NC(=O)C1=CN(C=CC1)[C@@H]2O[C@ H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C @H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C @@H](O)[C@H]2O; c1nc(c2c(n1)n(cn2)[C@H]3 [C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@ @](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4) N5C=CCC(=C5)C(=O)N)O)O)O)O)N; NC(=O)C1=C N(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(= O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)n cnc45)[CH](O)[CH]2O |
1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE; NADH |
| 375 |  NCO DB03350 |
572 | Co H18 N6 | InChI=1S/Co.6H3N/h;6*1H3/ q+3;;;;;;; DYLMFCCYOUSRTK-UHFFFAOYSA-N |
[NH3][Co+3]([NH3])([NH3])([NH3])([NH3])[ NH3]; N.N.N.N.N.N.[Co+3] |
COBALT HEXAMMINE(III) |
| 376 |  NEB |
1 | C6 H15 N2 O3 | InChI=1S/C6H14N2O3/c7-2-1 -3(8)5(10)6(11)4(2)9/h2-6 ,9-11H,1,7-8H2/p+1/t2-,3+ ,4+,5-,6-; DTFAJAKTSMLKAT-JDCCYXBGSA-O |
C1C(C(C(C(C1N)O)O)O)[NH3+]; N[CH]1C[CH]( [NH3+])[CH](O)[CH](O)[CH]1O; N[C@H]1C[C@ @H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O; OC 1C(N)CC(C(O)C1O)[NH3+]; C1[C@H]([C@@H]([ C@H]([C@@H]([C@H]1N)O)O)O)[NH3+] |
2-DEOXY-D-STREPTAMINE |
| 377 |  NEG CHEMBL78628 |
21 | C9 H20 N4 O4 | InChI=1S/C9H20N4O4/c1-13( 5-9(16)17)12-8(15)3-6(11) 2-7(14)4-10/h6-7,14H,2-5, 10-11H2,1H3,(H,12,15)(H,1 6,17)/t6-,7-/m1/s1; IKHFJPZQZVMLRH-RNFRBKRXSA-N |
O=C(O)CN(NC(=O)CC(N)CC(O)CN)C; C[N@@](CC (=O)O)NC(=O)C[C@@H](C[C@H](CN)O)N; CN(CC (O)=O)NC(=O)C[C@H](N)C[C@@H](O)CN; CN(CC (O)=O)NC(=O)C[CH](N)C[CH](O)CN; CN(CC(=O )O)NC(=O)CC(CC(CN)O)N |
NEGAMYCIN; 3,6-DIAMINO-1-[2-(CARBOXYMETHYL)-2-METHYLHYDRAZINO]-2,3,4,6-TETRADEOXY-L-THREO-HEXOSE |
| 378 |  NH4 |
25 | H4 N | InChI=1S/H3N/h1H3/p+1; QGZKDVFQNNGYKY-UHFFFAOYSA-O |
[NH4+] | AMMONIUM ION |
| 379 |  NI DB14204 |
7 | Ni | InChI=1S/Ni/q+2; VEQPNABPJHWNSG-UHFFFAOYSA-N |
[Ni++]; [Ni+2] | NICKEL (II) ION |
| 380 |  NI4 |
12 | C22 H23 N3 O2 | InChI=1S/C22H23N3O2/c1-24 (14-15-26)19-11-8-18(9-12 -19)16-20-22(27)25(2)21(2 3-20)13-10-17-6-4-3-5-7-1 7/h3-13,16,26H,14-15H2,1- 2H3/b13-10+,20-16-; ZFOXSTQDZTYDAX-GHAMAFACSA-N |
CN1C(=NC(=Cc2ccc(cc2)N(C)CCO)C1=O)C=Cc3c cccc3; CN(CCO)c1ccc(cc1)\C=C2/N=C(/C=C/c 3ccccc3)N(C)C2=O; CN1C(=N/C(=C\c2ccc(cc2 )N(C)CCO)/C1=O)/C=C/c3ccccc3; CN(CCO)c1c cc(cc1)C=C2N=C(C=Cc3ccccc3)N(C)C2=O |
(5~{Z})-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-2-[(~{E})-2-phenylethenyl]imidazol-4-one |
| 381 |  NJL |
2 | C19 H14 F2 N2 O3 | InChI=1S/C19H14F2N2O3/c1- 23-17(7-4-11-2-5-13(24)6- 3-11)22-16(19(23)26)10-12 -8-14(20)18(25)15(21)9-12 /h2-10,24-25H,1H3/b7-4+,1 6-10-; VDZKKTGUASZPDB-RMASLCFXSA-N |
CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C= C/c3ccc(cc3)O; CN1C(=O)C(=Cc2cc(F)c(O)c( F)c2)N=C1C=Cc3ccc(O)cc3; CN1C(=O)/C(=C/c 2cc(F)c(O)c(F)c2)N=C1/C=C/c3ccc(O)cc3; C N1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=Cc3cc c(cc3)O |
(5~{Z})-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(~{E})-2-(4-hydroxyphenyl)ethenyl]-3-methyl-imidazol-4-one |
| 382 |  NMN ZINC000004228273 |
13 | C11 H16 N2 O8 P | InChI=1S/C11H15N2O8P/c12- 10(16)6-2-1-3-13(4-6)11-9 (15)8(14)7(21-11)5-20-22( 17,18)19/h1-4,7-9,11,14-1 5H,5H2,(H3-,12,16,17,18,1 9)/p+1/t7-,8-,9-,11-/m1/s 1; DAYLJWODMCOQEW-TURQNECASA-O |
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O )(O)=O)[C@@H](O)[C@H]2O; c1cc(c[n+](c1)C 2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N; NC(=O) c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(O)=O)[C H](O)[CH]2O; c1cc(c[n+](c1)[C@H]2[C@@H]( [C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N; O=C(c1ccc[n+](c1)C2OC(C(O)C2O)COP(=O)(O) O)N |
BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE; NICOTINAMIDE MONONUCLEOTIDE |
| 383 |  NMY CHEMBL184618 DB00452 ZINC000071928291 |
64 | C23 H46 N6 O13 | InChI=1S/C23H46N6O13/c24- 2-7-13(32)15(34)10(28)21( 37-7)40-18-6(27)1-5(26)12 (31)20(18)42-23-17(36)19( 9(4-30)39-23)41-22-11(29) 16(35)14(33)8(3-25)38-22/ h5-23,30-36H,1-4,24-29H2/ t5-,6+,7-,8+,9-,10-,11-,1 2+,13-,14-,15-,16-,17-,18 -,19-,20-,21-,22-,23+/m1/ s1; PGBHMTALBVVCIT-VCIWKGPPSA-N |
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3 C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)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]4O[CH]( CN)[CH](O)[CH](O)[CH]4N)[CH]3O)[CH](N)[C H](O)[CH]1O; C1[C@H]([C@@H]([C@H]([C@@H] ([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@ H](O2)CN)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[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]4O[C@@H](CN )[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@H]( N)[C@@H](O)[C@@H]1O; O(C2C(OC1OC(CN)C(O) C(O)C1N)C(N)CC(N)C2O)C4OC(C(OC3OC(CN)C(O )C(O)C3N)C4O)CO |
NEOMYCIN; MYCIFRADIN; NEOMAS; PIMAVECORT; VONAMYCIN |
| 384 |  NMZ ZINC000263621150 |
2 | C27 H52 F N7 O14 | InChI=1S/C27H52FN7O14/c28 -13-10(4-30)44-25(14(33)1 8(13)40)47-21-7(32)3-8(35 -24(43)9(37)1-2-29)16(38) 23(21)49-27-20(42)22(12(6 -36)46-27)48-26-15(34)19( 41)17(39)11(5-31)45-26/h7 -23,25-27,36-42H,1-6,29-3 4H2,(H,35,43)/t7-,8+,9-,1 0+,11-,12+,13-,14+,15+,16 -,17+,18-,19+,20+,21+,22+ ,23+,25+,26+,27-/m0/s1; VWXJAOATJPQONW-MKAHEPKYSA-N |
C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2) CO)OC3C(C(C(C(O3)CN)O)O)N)O)OC4C(C(C(C(O 4)CN)F)O)N)N; FC1C(O)C(N)C(OC1CN)OC4C(N) CC(NC(=O)C(O)CCN)C(O)C4OC3OC(C(OC2OC(CN) C(O)C(O)C2N)C3O)CO; C1[C@@H]([C@H]([C@@H ]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O)O[C@H ]2[C@@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@ H]([C@H]([C@@H]([C@@H](O3)CN)O)O)N)O)O[C @@H]4[C@@H]([C@H]([C@H]([C@H](O4)CN)F)O) N)N; NCC[CH](O)C(=O)N[CH]1C[CH](N)[CH](O [CH]2O[CH](CN)[CH](F)[CH](O)[CH]2N)[CH]( O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CN)[CH]( O)[CH](O)[CH]4N)[CH]3O)[CH]1O; NCC[C@H]( O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[ C@H](CN)[C@H](F)[C@H](O)[C@H]2N)[C@H](O[ C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN )[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@H]1 O |
(2S)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-3-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy }-4-[(2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranosyl)oxy]-2-hydroxycyclohexyl}-2-hydroxybutanamide; 1-N-[(S)-4-Amino-2-hydroxybutanoyl]-4'-deoxy-4'-fluoro-4'-epineomycin |
| 385 |  NNR CHEMBL438497 DB14933 ZINC000004096036 |
4 | C11 H15 N2 O5 | InChI=1S/C11H14N2O5/c12-1 0(17)6-2-1-3-13(4-6)11-9( 16)8(15)7(5-14)18-11/h1-4 ,7-9,11,14-16H,5H2,(H-,12 ,17)/p+1/t7-,8-,9-,11-/m1 /s1; JLEBZPBDRKPWTD-TURQNECASA-O |
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO)[CH](O) [CH]2O; c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H ]([C@H](O2)CO)O)O)C(=O)N; NC(=O)c1ccc[n+ ](c1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O; c1cc(c[n+](c1)C2C(C(C(O2)CO)O)O)C(=O)N; O=C(c1ccc[n+](c1)C2OC(C(O)C2O)CO)N |
Nicotinamide riboside; 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium |
| 386 |  NPR |
2 | C9 H13 N5 O4 | InChI=1S/C9H13N5O4/c10-9- 13-7-5(8(18)14-9)12-3(1-1 1-7)6(17)4(16)2-15/h4,6,1 5-17H,1-2H2,(H4,10,11,13, 14,18)/t4-,6-/m0/s1; YQIFAMYNGGOTFB-NJGYIYPDSA-N |
NC1=NC(=O)C2=C(NCC(=N2)[CH](O)[CH](O)CO) N1; C1C(=NC2=C(N1)NC(=NC2=O)N)C(C(CO)O)O ; NC1=NC(=O)C2=C(NCC(=N2)[C@H](O)[C@@H]( O)CO)N1; O=C1N=C(NC=2NCC(=NC1=2)C(O)C(O) CO)N; C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([ C@@H](CO)O)O |
2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE; 7,8-DIHYDRONEOPTERIN |
| 387 |  NWX CHEMBL2016761 ZINC000084588056 |
1 | C12 H16 N5 O13 P3 | InChI=1S/C12H16N5O13P3/c1 3-4-12(8-2-1-6-11(14)15-5 -16-17(6)8)10(19)9(18)7(2 8-12)3-27-32(23,24)30-33( 25,26)29-31(20,21)22/h1-2 ,5,7,9-10,18-19H,3H2,(H,2 3,24)(H,25,26)(H2,14,15,1 6)(H2,20,21,22)/t7-,9-,10 -,12+/m1/s1; DFVPCNAMNAPBCX-LTGWCKQJSA-N |
Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[P](O)(=O) O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O )C#N; Nc1ncnn2c1ccc2[C]3(O[CH](CO[P](O)( =O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O )C#N; c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)COP( =O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C#N; c1cc( n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H](O 3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C#N |
[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate; Remdesivir triphosphate |
| 388 |  O CHEMBL1098659 DB09145 |
4 | O | InChI=1S/H2O/h1H2; XLYOFNOQVPJJNP-UHFFFAOYSA-N |
O; [O] | OXYGEN ATOM |
| 389 |  O00 |
2 | C19 H14 F2 N2 O2 | InChI=1S/C19H14F2N2O2/c1- 23-17(8-7-12-5-3-2-4-6-12 )22-16(19(23)25)11-13-9-1 4(20)18(24)15(21)10-13/h2 -11,24H,1H3/b8-7+,16-11-; QXBNXTPHNSRTRU-UQQCGOLSSA-N |
CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C= C/c3ccccc3; CN1C(=O)C(=Cc2cc(F)c(O)c(F)c 2)N=C1C=Cc3ccccc3; CN1C(=NC(=Cc2cc(c(c(c 2)F)O)F)C1=O)C=Cc3ccccc3; CN1C(=O)/C(=C/ c2cc(F)c(O)c(F)c2)N=C1\C=C\c3ccccc3 |
(5~{Z})-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-3-methyl-2-[(~{E})-2-phenylethenyl]imidazol-4-one |
| 390 |  O2I |
2 | C20 H13 F2 N3 O2 | InChI=1S/C20H13F2N3O2/c1- 25-18(7-6-12-2-4-13(11-23 )5-3-12)24-17(20(25)27)10 -14-8-15(21)19(26)16(22)9 -14/h2-10,26H,1H3/b7-6+,1 7-10-; LESKMMBFOZYPDE-SVHBSCFYSA-N |
CN1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=Cc3c cc(cc3)C#N; CN1C(=N/C(=C\c2cc(c(c(c2)F)O )F)/C1=O)/C=C/c3ccc(cc3)C#N; CN1C(=O)C(= Cc2cc(F)c(O)c(F)c2)N=C1C=Cc3ccc(cc3)C#N; CN1C(=O)/C(=C/c2cc(F)c(O)c(F)c2)N=C1/C= C/c3ccc(cc3)C#N |
4-[(~{E})-2-[(4~{Z})-4-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-1-methyl-5-oxidanylidene-imidazol-2-yl]ethenyl]benzenecarbonitrile |
| 391 |  O7S |
2 | C30 H40 F N3 O6 | InChI=1S/C30H40FN3O6/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/h5-6,9,1 1-12,15,18-19,21-23,25,28 ,35H,1,7-8,10,13-14,16-17 H2,2-4H3,(H,32,36)/b9-6+, 12-11+,20-15+/t21-,22-,23 -,25-,28-/m1/s1; GWIAEMBAGQHJHW-CLECSTCYSA-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=C)C(C)C)F)O; 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=C)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]1CC=C) n3; C2(CC(Cc1nc(co1)C(N3C(C(OC(C(C)C)C(C =CC(=O)NCC=CC(=C2)C)C/C=C)=O)CCC3)=O)F)O ; CC1=CC(CC(Cc2nc(co2)C(=O)N3CCCC3C(=O)O C(C(C=CC(=O)NCC=C1)CC=C)C(C)C)F)O |
(3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-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 |
| 392 |  O7V |
2 | C38 H44 F N5 O8 | InChI=1S/C38H44FN5O8/c1-2 3-8-6-14-40-33(46)13-12-2 4(2)35(25(3)21-51-38(49)4 3-32-17-26-9-4-5-10-27(26 )20-41-32)52-37(48)31-11- 7-15-44(31)36(47)30-22-50 -34(42-30)19-28(39)18-29( 45)16-23/h4-6,8-10,12-13, 16-17,20,22,24-25,28-29,3 1,35,45H,7,11,14-15,18-19 ,21H2,1-3H3,(H,40,46)(H,4 1,43,49)/b8-6+,13-12+,23- 16+/t24-,25-,28-,29-,31-, 35+/m1/s1; BDEXJNNFQAFGAE-IPFDKBLQSA-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]3C)n5; CC 1C=CC(=O)NCC=CC(=CC(CC(Cc2nc(co2)C(=O)N3 CCCC3C(=O)OC1C(C)COC(=O)Nc4cc5ccccc5cn4) F)O)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]3C)n5; C2(=CC (O)CC(Cc1nc(co1)C(N5C(C(OC(C(C=CC(NCC=C2 )=O)C)C(C)COC(Nc3ncc4c(c3)cccc4)=O)=O)CC C5)=O)F)C; C[C@@H]1/C=C/C(=O)NC/C=C/C(=C /[C@H](C[C@H](Cc2nc(co2)C(=O)N3CCC[C@@H] 3C(=O)O[C@@H]1[C@H](C)COC(=O)Nc4cc5ccccc 5cn4)F)O)/C |
(2R)-2-[(3S,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-1,7,22-trioxo-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 |
| 393 |  O7Y |
1 | C38 H43 N5 O9 | InChI=1S/C38H43N5O9/c1-23 -8-6-14-39-33(46)13-12-24 (2)35(25(3)21-51-38(49)42 -32-17-26-9-4-5-10-27(26) 20-40-32)52-37(48)31-11-7 -15-43(31)36(47)30-22-50- 34(41-30)19-29(45)18-28(4 4)16-23/h4-6,8-10,12-13,1 6-17,20,22,24-25,28,31,35 ,44H,7,11,14-15,18-19,21H 2,1-3H3,(H,39,46)(H,40,42 ,49)/b8-6+,13-12+,23-16+/ t24-,25-,28-,31-,35+/m1/s 1; TZVIVTYQVAVLJC-GLOMSVDJSA-N |
C2(=CC(O)CC(Cc1nc(co1)C(N5C(C(OC(C(C=CC( NCC=C2)=O)C)C(C)COC(Nc3ncc4c(c3)cccc4)=O )=O)CCC5)=O)=O)C; CC1C=CC(=O)NCC=CC(=CC( CC(=O)Cc2nc(co2)C(=O)N3CCCC3C(=O)OC1C(C) COC(=O)Nc4cc5ccccc5cn4)O)C; C[CH](COC(=O )Nc1cc2ccccc2cn1)[CH]3OC(=O)[CH]4CCCN4C( =O)c5coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C =C[CH]3C)n5; C[C@H](COC(=O)Nc1cc2ccccc2c n1)[C@H]3OC(=O)[C@H]4CCCN4C(=O)c5coc(CC( =O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H ]3C)n5; C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C @H](CC(=O)Cc2nc(co2)C(=O)N3CCC[C@@H]3C(= O)O[C@@H]1[C@H](C)COC(=O)Nc4cc5ccccc5cn4 )O)/C |
(2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-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 |
| 394 |  O8D |
1 | C30 H39 N3 O7 | InChI=1S/C30H39N3O7/c1-5- 8-21-11-12-26(36)31-13-6- 9-20(4)15-22(34)16-23(35) 17-27-32-24(18-39-27)29(3 7)33-14-7-10-25(33)30(38) 40-28(21)19(2)3/h5-6,9,11 -12,15,18-19,21-22,25,28, 34H,1,7-8,10,13-14,16-17H 2,2-4H3,(H,31,36)/b9-6+,1 2-11+,20-15+/t21-,22-,25- ,28-/m1/s1; KIBQNEPECLKTQL-NJRJPMQWSA-N |
CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(CC( =O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1CC=C) n3; CC1=CC(CC(=O)Cc2nc(co2)C(=O)N3CCCC3C (=O)OC(C(C=CC(=O)NCC=C1)CC=C)C(C)C)O; C/ C/1=C\[C@H](CC(=O)Cc2nc(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)O; CC(C)[C@H]1OC(=O)[C@H]2 CCCN2C(=O)c3coc(CC(=O)C[C@H](O)/C=C(C)/C =C/CNC(=O)/C=C/[C@H]1CC=C)n3; C2(CC(Cc1n c(co1)C(N3C(C(OC(C(C)C)C(C=CC(=O)NCC=CC( =C2)C)C/C=C)=O)CCC3)=O)=O)O |
(3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone |
| 395 |  O8J CHEMBL2105600 |
1 | C28 H37 N3 O7 | InChI=1S/C28H37N3O7/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/h5,7,9-10,13,16 -17,19-20,23,26,32H,6,8,1 1-12,14-15H2,1-4H3,(H,29, 34)/b7-5+,10-9+,18-13+/t1 9-,20-,23-,26-/m1/s1; JOOMGSFOCRDAHL-WPZKFCHQSA-N |
CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C C(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C @H]1C)n3; C2(=CC(CC(Cc1nc(co1)C(N3C(C(=O )OC(C(C=CC(NCC=C2)=O)C)C(C)C)CCC3)=O)=O) O)C; CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(c o2)C(=O)N3CCCC3C(=O)OC1C(C)C)O)C; C[C@@H ]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2n c(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1C(C) C)O)/C; CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c 3coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[C H]1C)n3 |
(3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone |
| 396 |  O8P |
1 | C34 H40 Br N5 O9 | InChI=1S/C34H40BrN5O9/c1- 20-6-4-11-37-29(43)9-8-21 (2)31(22(3)18-48-34(46)38 -23-10-12-36-28(35)15-23) 49-33(45)27-7-5-13-40(27) 32(44)26-19-47-30(39-26)1 7-25(42)16-24(41)14-20/h4 ,6,8-10,12,14-15,19,21-22 ,24,27,31,41H,5,7,11,13,1 6-18H2,1-3H3,(H,37,43)(H, 36,38,46)/b6-4+,9-8+,20-1 4+/t21-,22-,24-,27-,31+/m 1/s1; DVPGDVCEDLKOOR-IUBPLUFBSA-N |
C[C@H](COC(=O)Nc1ccnc(Br)c1)[C@H]2OC(=O) [C@H]3CCCN3C(=O)c4coc(CC(=O)C[C@H](O)/C= C(C)/C=C/CNC(=O)/C=C/[C@H]2C)n4; C[C@@H] 1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2nc (co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1[C@H] (C)COC(=O)Nc4ccnc(c4)Br)O)/C; C[CH](COC( =O)Nc1ccnc(Br)c1)[CH]2OC(=O)[CH]3CCCN3C( =O)c4coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C =C[CH]2C)n4; C3(CC(Cc1nc(co1)C(N4C(C(=O) OC(C(COC(Nc2cc(Br)ncc2)=O)C)C(C=CC(NCC=C C(=C3)C)=O)C)CCC4)=O)=O)O; CC1C=CC(=O)NC C=CC(=CC(CC(=O)Cc2nc(co2)C(=O)N3CCCC3C(= O)OC1C(C)COC(=O)Nc4ccnc(c4)Br)O)C |
(2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-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 (2-bromopyridin-4-yl)carbamate |
| 397 |  O8S |
1 | C36 H41 F3 N4 O9 | InChI=1S/C36H41F3N4O9/c1- 21-6-4-14-40-30(46)13-8-2 2(2)32(23(3)19-51-35(49)4 1-25-11-9-24(10-12-25)36( 37,38)39)52-34(48)29-7-5- 15-43(29)33(47)28-20-50-3 1(42-28)18-27(45)17-26(44 )16-21/h4,6,8-13,16,20,22 -23,26,29,32,44H,5,7,14-1 5,17-19H2,1-3H3,(H,40,46) (H,41,49)/b6-4+,13-8+,21- 16+/t22-,23-,26-,29-,32+/ m1/s1; QSYJCJBWWVFSHG-FJYLNHJQSA-N |
CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C( =O)N3CCCC3C(=O)OC1C(C)COC(=O)Nc4ccc(cc4) C(F)(F)F)O)C; C[C@@H]1/C=C/C(=O)NC/C=C/C (=C/[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC[C@@ H]3C(=O)O[C@@H]1[C@H](C)COC(=O)Nc4ccc(cc 4)C(F)(F)F)O)/C; C[CH](COC(=O)Nc1ccc(cc1 )C(F)(F)F)[CH]2OC(=O)[CH]3CCCN3C(=O)c4co c(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]2 C)n4; C[C@H](COC(=O)Nc1ccc(cc1)C(F)(F)F) [C@H]2OC(=O)[C@H]3CCCN3C(=O)c4coc(CC(=O) C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]2C )n4; C2(=CC(CC(Cc1nc(co1)C(N4C(C(=O)OC(C (C=CC(NCC=C2)=O)C)C(C)COC(=O)Nc3ccc(C(F) (F)F)cc3)CCC4)=O)=O)O)C |
(2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-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 [4-(trifluoromethyl)phenyl]carbamate |
| 398 |  O8V |
1 | C38 H43 N5 O9 | InChI=1S/C38H43N5O9/c1-23 -8-6-14-39-33(46)13-12-24 (2)35(25(3)21-51-38(49)42 -32-17-26-9-4-5-10-27(26) 20-40-32)52-37(48)31-11-7 -15-43(31)36(47)30-22-50- 34(41-30)19-29(45)18-28(4 4)16-23/h4-6,8-10,12-13,1 6-17,20,22,24-25,28,31,35 ,44H,7,11,14-15,18-19,21H 2,1-3H3,(H,39,46)(H,40,42 ,49)/b8-6+,13-12+,23-16+/ t24-,25+,28-,31-,35+/m1/s 1; TZVIVTYQVAVLJC-VQXLESIQSA-N |
C[C@@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC( =O)[C@H]4CCCN4C(=O)c5coc(CC(=O)C[C@H](O) /C=C(C)/C=C/CNC(=O)/C=C/[C@H]3C)n5; CC1C =CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(=O)N 3CCCC3C(=O)OC1C(C)COC(=O)Nc4cc5ccccc5cn4 )O)C; C[CH](COC(=O)Nc1cc2ccccc2cn1)[CH]3 OC(=O)[CH]4CCCN4C(=O)c5coc(CC(=O)C[CH](O )C=C(C)C=CCNC(=O)C=C[CH]3C)n5; C[C@@H]1/ C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2nc(c o2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1[C@@H]( C)COC(=O)Nc4cc5ccccc5cn4)O)/C; C4(O)C=C( C=CCNC(C=CC(C)C(C(C)COC(=O)Nc1ncc2c(c1)c ccc2)OC(C3CCCN3C(c5coc(CC(C4)=O)n5)=O)=O )=O)C |
(2S)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-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 |
| 399 |  OCW CHEMBL3609771 ZINC000031416760 |
3 | C24 H22 O11 | InChI=1S/C24H22O11/c1-9-1 5-10(7-12(32-2)16(9)22(30 )34-4)6-11-17(18(15)26)21 (29)24(35-5)14(25)8-13(33 -3)20(28)23(24,31)19(11)2 7/h6-8,20,26,28,31H,1-5H3 /t20-,23-,24-/m1/s1; QSPIPUXWSNFXCK-AGILITTLSA-N |
Cc1c2c(cc3c(c2O)C(=O)[C@@]4(C(=O)C=C([C@ H]([C@@]4(C3=O)O)O)OC)OC)cc(c1C(=O)OC)OC ; Cc1c2c(cc3c(c2O)C(=O)C4(C(=O)C=C(C(C4( C3=O)O)O)OC)OC)cc(c1C(=O)OC)OC; COC(=O)c 1c(C)c2c(O)c3C(=O)[C@]4(OC)C(=O)C=C(OC)[ C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC; COC(=O) c1c(C)c2c(O)c3C(=O)[C]4(OC)C(=O)C=C(OC)[ CH](O)[C]4(O)C(=O)c3cc2cc1OC |
Tetracenomycin X; methyl (6aR,7S,10aR)-3,8,10a-trimethoxy-1-methyl-6a,7,12-tris(oxidanyl)-6,10,11-tris(oxidanylidene)-7H-tetracene-2-carboxylate |
| 400 |  OHX |
24439 | H12 N6 Os | InChI=1S/6H2N.Os/h6*1H2;/ q6*-1;+6; OWCQTVJQFLTQTE-UHFFFAOYSA-N |
N[Os](N)(N)(N)(N)N | osmium (III) hexammine; osmium(6+) hexaazanide |
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