 | | W6E | | Name: | 7-(1~{H}-1,2,3-triazol-5-yl)quinazolin-2-amine | | Formula: | C10 H8 N6 | | SMILES: | Nc1ncc2ccc(cc2n1)c3[nH]nnc3 | | InChi: | InChI=1S/C10H8N6/c11-10-12-4-7-2-1-6(3-8(7)14-10)9-5-13-16-15-9/h1-5H,(H2,11,12,14)(H,13,15,16) | | Definition date: | 2023-05-09 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | 7-(1~{H}-1,2,3-triazol-5-yl)quinazolin-2-amine |
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 | | W6T | | Name: | quinazolin-2-amine | | Formula: | C8 H7 N3 | | SMILES: | Nc1ncc2ccccc2n1 | | InChi: | InChI=1S/C8H7N3/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,10,11) | | Definition date: | 2023-05-09 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | quinazolin-2-amine |
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 | | A8J | | Name: | tert-butyl 3-ethanoylbenzoate | | Formula: | C13 H16 O3 | | SMILES: | CC(=O)c1cccc(c1)C(=O)OC(C)(C)C | | InChi: | InChI=1S/C13H16O3/c1-9(14)10-6-5-7-11(8-10)12(15)16-13(2,3)4/h5-8H,1-4H3 | | Synonyms: | 317829-73-5 | | Definition date: | 2023-05-16 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | ~{tert}-butyl 3-ethanoylbenzoate |
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 | | AIE | | Name: | 3-ethanoyl-N-phenyl-benzamide | | Formula: | C15 H13 N O2 | | SMILES: | CC(=O)c1cccc(c1)C(=O)Nc2ccccc2 | | InChi: | InChI=1S/C15H13NO2/c1-11(17)12-6-5-7-13(10-12)15(18)16-14-8-3-2-4-9-14/h2-10H,1H3,(H,16,18) | | Synonyms: | AKOS000277907 | | Definition date: | 2023-05-16 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | 3-ethanoyl-~{N}-phenyl-benzamide |
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 | | AJF | | Name: | methyl (2S)-2-[(3-ethanoylphenyl)carbonylamino]-3-phenyl-propanoate | | Formula: | C19 H19 N O4 | | SMILES: | COC(=O)[CH](Cc1ccccc1)NC(=O)c2cccc(c2)C(C)=O | | InChi: | InChI=1S/C19H19NO4/c1-13(21)15-9-6-10-16(12-15)18(22)20-17(19(23)24-2)11-14-7-4-3-5-8-14/h3-10,12,17H,11H2,1-2H3,(H,20,22)/t17-/m0/s1 | | Definition date: | 2023-05-16 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | methyl (2~{S})-2-[(3-ethanoylphenyl)carbonylamino]-3-phenyl-propanoate |
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 | | AO0 | | Name: | 1-[3-(diphenoxyphosphorylamino)phenyl]ethanone | | Formula: | C20 H18 N O4 P | | SMILES: | CC(=O)c1cccc(N[P](=O)(Oc2ccccc2)Oc3ccccc3)c1 | | InChi: | InChI=1S/C20H18NO4P/c1-16(22)17-9-8-10-18(15-17)21-26(23,24-19-11-4-2-5-12-19)25-20-13-6-3-7-14-20/h2-15H,1H3,(H,21,23) | | Definition date: | 2023-05-16 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | 1-[3-(diphenoxyphosphorylamino)phenyl]ethanone |
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 | | B7Y | | Name: | methyl (2S)-2-[[3-(4-chloranylbutanoyl)phenyl]carbonylamino]-3-methyl-butanoate | | Formula: | C17 H22 Cl N O4 | | SMILES: | COC(=O)[CH](NC(=O)c1cccc(c1)C(=O)CCCCl)C(C)C | | InChi: | InChI=1S/C17H22ClNO4/c1-11(2)15(17(22)23-3)19-16(21)13-7-4-6-12(10-13)14(20)8-5-9-18/h4,6-7,10-11,15H,5,8-9H2,1-3H3,(H,19,21)/t15-/m0/s1 | | Definition date: | 2023-05-17 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | methyl (2~{S})-2-[[3-(4-chloranylbutanoyl)phenyl]carbonylamino]-3-methyl-butanoate |
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 | | IRY | | Name: | [(2~{S})-2,3-bis(oxidanyl)propyl] 8-hexylselanyloctanoate | | Formula: | C17 H34 O4 Se | | SMILES: | CCCCCC[Se]CCCCCCCC(=O)OC[CH](O)CO | | InChi: | InChI=1S/C17H34O4Se/c1-2-3-4-9-12-22-13-10-7-5-6-8-11-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1 | | Definition date: | 2023-08-03 | | Last modified: | 2024-05-10 | | Release date: | 2024-05-15 | | Identifier: | [(2~{S})-2,3-bis(oxidanyl)propyl] 8-hexylselanyloctanoate |
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 | | ZY9 | | Name: | 6-(aminomethyl)pyridine-2-carboxylic acid | | Formula: | C7 H8 N2 O2 | | SMILES: | NCc1cccc(n1)C(O)=O | | InChi: | InChI=1S/C7H8N2O2/c8-4-5-2-1-3-6(9-5)7(10)11/h1-3H,4,8H2,(H,10,11) | | Definition date: | 2018-10-24 | | Last modified: | 2024-05-09 | | Release date: | 2019-09-18 | | Identifier: | 6-(aminomethyl)pyridine-2-carboxylic acid |
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 | | QUK | | Name: | 8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid | | Formula: | C13 H15 N3 O3 | | SMILES: | NCCCOc1cc(nc2c(N)cccc12)C(O)=O | | InChi: | InChI=1S/C13H15N3O3/c14-5-2-6-19-11-7-10(13(17)18)16-12-8(11)3-1-4-9(12)15/h1,3-4,7H,2,5-6,14-15H2,(H,17,18) | | Definition date: | 2016-05-24 | | Last modified: | 2024-05-09 | | Release date: | 2017-03-01 | | Identifier: | 8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid |
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 | | 1G1 | | Name: | N3Phe-Leu-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form | | Formula: | C33 H49 N7 O5 S | | SMILES: | NCc1ccc(CC(CCS(C)(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)/N=[N+]=[N-])cc1 | | InChi: | InChI=1S/C33H49N7O5S/c1-22(2)17-28(31(41)36-27(15-16-46(5,44)45)19-25-11-13-26(21-34)14-12-25)37-32(42)29(18-23(3)4)38-33(43)30(39-40-35)20-24-9-7-6-8-10-24/h6-14,22-23,27-30H,15-21,34H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)/t27-,28+,29+,30+/m1/s1 | | Definition date: | 2013-01-22 | | Last modified: | 2024-05-08 | | Release date: | 2013-01-25 | | Identifier: | N-[(2S)-2-azido-3-phenylpropanoyl]-L-leucyl-N-[(2S)-1-[4-(aminomethyl)phenyl]-4-(methanesulfonyl)butan-2-yl]-L-leucinamide |
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 | | 1G6 | | Name: | N3Phe-Phe(4-NH2CH2)-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form | | Formula: | C37 H50 N8 O5 S | | SMILES: | NCc1ccc(CC(CCS(C)(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccc(CN)cc2)NC(=O)C(Cc2ccccc2)N=[N+]=[N-])cc1 | | InChi: | InChI=1S/C37H50N8O5S/c1-25(2)19-32(35(46)41-31(17-18-51(3,49)50)20-27-9-13-29(23-38)14-10-27)42-36(47)33(21-28-11-15-30(24-39)16-12-28)43-37(48)34(44-45-40)22-26-7-5-4-6-8-26/h4-16,25,31-34H,17-24,38-39H2,1-3H3,(H,41,46)(H,42,47)(H,43,48)/t31-,32+,33-,34+/m1/s1 | | Definition date: | 2013-01-22 | | Last modified: | 2024-05-08 | | Release date: | 2013-01-25 | | Identifier: | 4-(aminomethyl)-N-[(2S)-2-azido-3-phenylpropanoyl]-D-phenylalanyl-N-[(2S)-1-[4-(aminomethyl)phenyl]-4-(methanesulfonyl)butan-2-yl]-L-leucinamide |
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 | | PQ3 | | Name: | N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide | | Formula: | C34 H26 N6 O2 | | SMILES: | C[n+]1cc(cc2ccccc21)NC(=O)c1nc2c(cc1)ccc1ccc(nc12)C(=O)Nc1cc2ccccc2[n+](C)c1 | | InChi: | InChI=1S/C34H24N6O2/c1-39-19-25(17-23-7-3-5-9-29(23)39)35-33(41)27-15-13-21-11-12-22-14-16-28(38-32(22)31(21)37-27)34(42)36-26-18-24-8-4-6-10-30(24)40(2)20-26/h3-20H,1-2H3/p+2 | | Synonyms: | Phen-DC3 | | Definition date: | 2013-11-13 | | Last modified: | 2024-05-08 | | Release date: | 2014-01-22 | | Identifier: | 3,3'-[1,10-phenanthroline-2,9-diylbis(carbonylazanediyl)]bis(1-methylquinolin-1-ium) |
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 | | Q41 | | Name: | 2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium | | Formula: | C30 H32 F N4 O3 | | SMILES: | Cn1cc[n+](Cc2cc(c3CCN(Cc4cc(OC)cc(OC)c4)C(=O)c3c2)c2ccc(F)cc2C)c1N | | InChi: | InChI=1S/C30H31FN4O3/c1-19-11-22(31)5-6-25(19)27-14-21(18-35-10-9-33(2)30(35)32)15-28-26(27)7-8-34(29(28)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-6,9-16,32H,7-8,17-18H2,1-4H3/p+1 | | Definition date: | 2019-09-19 | | Last modified: | 2024-05-08 | | Release date: | 2020-01-01 | | Identifier: | 2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium |
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 | | ZAS | | Name: | 5'-azido-5'-deoxyadenosine | | Formula: | C10 H12 N8 O3 | | SMILES: | Nc1ncnc2c1ncn2C1OC(C/N=[N+]=[N-])C(O)C1O | | InChi: | InChI=1S/C10H12N8O3/c11-8-5-9(14-2-13-8)18(3-15-5)10-7(20)6(19)4(21-10)1-16-17-12/h2-4,6-7,10,19-20H,1H2,(H2,11,13,14)/t4-,6-,7-,10-/m1/s1 | | Definition date: | 2012-01-05 | | Last modified: | 2024-05-08 | | Identifier: | 5'-azido-5'-deoxyadenosine |
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 | | ZNA | | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)thiolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Formula: | C21 H28 N7 O13 P2 S | | SMILES: | Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2SC([n+]3cc(ccc3)C(N)=O)C(O)C2O)C(O)C1O | | InChi: | InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)20-15(31)13(29)10(40-20)5-38-42(34,35)41-43(36,37)39-6-11-14(30)16(32)21(44-11)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | | Definition date: | 2018-08-15 | | Last modified: | 2024-05-08 | | Release date: | 2018-11-21 | | Identifier: | 1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxythiolan-2-yl]-3-carbamoylpyridin-1-ium (non-preferred name) |
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 | | ZNB | | Name: | 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]ethanamide | | Formula: | C22 H25 Br N14 O7 S | | SMILES: | OC1C(O)C(CN=[N+]=[N-])OC1n1c2ncnc(N)c2nc1SCC(=O)NCC1OC(n2c(Br)nc3c(N)ncnc32)C(O)C1O | | InChi: | InChI=1S/C22H25BrN14O7S/c23-21-33-9-15(24)28-4-30-17(9)36(21)19-13(41)11(39)6(43-19)1-27-8(38)3-45-22-34-10-16(25)29-5-31-18(10)37(22)20-14(42)12(40)7(44-20)2-32-35-26/h4-7,11-14,19-20,39-42H,1-3H2,(H,27,38)(H2,24,28,30)(H2,25,29,31)/t6-,7-,11-,12-,13-,14-,19-,20-/m1/s1 | | Definition date: | 2012-01-06 | | Last modified: | 2024-05-08 | | Identifier: | 2-({6-amino-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxyoxolan-2-yl]-9H-purin-8-yl}sulfanyl)-N-{[(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}acetamide (non-preferred name) |
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 | | QOJ | | Name: | 4,4'-(decane-1,10-diyl)bis(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium) | | Formula: | C34 H44 N4 | | SMILES: | Nc1c2ccccc2[n+](CCCCCCCCCC[n+]2c3ccccc3c(N)c3CCCc23)c2CCCc12 | | InChi: | InChI=1S/C34H42N4/c35-33-25-15-7-9-19-29(25)37(31-21-13-17-27(31)33)23-11-5-3-1-2-4-6-12-24-38-30-20-10-8-16-26(30)34(36)28-18-14-22-32(28)38/h7-10,15-16,19-20,35-36H,1-6,11-14,17-18,21-24H2/p+2 | | Definition date: | 2019-12-03 | | Last modified: | 2024-05-08 | | Release date: | 2020-04-01 | | Identifier: | 4,4'-(decane-1,10-diyl)bis(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium) |
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 | | 3GE | | Name: | N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine | | Formula: | C9 H15 N O6 S | | SMILES: | O=S(O)C(C)(C)C(NC=C(/CO)C=O)C(=O)O | | InChi: | InChI=1S/C9H15NO6S/c1-9(2,17(15)16)7(8(13)14)10-3-6(4-11)5-12/h3-4,7,10,12H,5H2,1-2H3,(H,13,14)(H,15,16)/b6-3-/t7-/m0/s1 | | Definition date: | 2014-08-15 | | Last modified: | 2024-05-08 | | Release date: | 2015-01-21 | | Identifier: | N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine |
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 | | 8L5 | | Name: | N-(aminomethyl)-N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucinamide | | Formula: | C16 H27 N4 O5 P | | SMILES: | NCNC(=O)C(CC(C)C)NP(=O)(O)CNC(=O)OCc1ccccc1 | | InChi: | InChI=1S/C16H27N4O5P/c1-12(2)8-14(15(21)18-10-17)20-26(23,24)11-19-16(22)25-9-13-6-4-3-5-7-13/h3-7,12,14H,8-11,17H2,1-2H3,(H,18,21)(H,19,22)(H2,20,23,24)/t14-/m0/s1 | | Definition date: | 2017-02-09 | | Last modified: | 2024-05-08 | | Release date: | 2017-06-21 | | Identifier: | N-(aminomethyl)-N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucinamide |
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 | | 8VV | | Name: | (1S)-2-{2-[(R)-(2R)-2-amino-2-carboxyethanesulfinyl]-1H-imidazol-4-yl}-1-carboxy-N,N,N-trimethylethan-1-aminium | | Formula: | C12 H21 N4 O5 S | | SMILES: | O=S(CC(N)C(=O)O)c1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1 | | InChi: | InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/p+1/t8-,9-,22+/m0/s1 | | Definition date: | 2017-03-08 | | Last modified: | 2024-05-08 | | Release date: | 2018-03-07 | | Identifier: | (1S)-2-{2-[(R)-(2R)-2-amino-2-carboxyethanesulfinyl]-1H-imidazol-4-yl}-1-carboxy-N,N,N-trimethylethan-1-aminium |
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 | | 9OR | | Name: | 3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1H-benzo[g]pteridin-5-yl]-3-oxidanylidene-propanoic acid | | Formula: | C20 H25 N4 O12 P | | SMILES: | O=P(O)(O)OCC(O)C(O)C(O)CN1C=2NC(=O)NC(=O)C=2N(c2cc(C)c(C)cc21)C(=O)CC(=O)O | | InChi: | InChI=1S/C20H25N4O12P/c1-8-3-10-11(4-9(8)2)24(14(27)5-15(28)29)16-18(21-20(32)22-19(16)31)23(10)6-12(25)17(30)13(26)7-36-37(33,34)35/h3-4,12-13,17,25-26,30H,5-7H2,1-2H3,(H,28,29)(H2,33,34,35)(H2,21,22,31,32)/t12-,13+,17-/m0/s1 | | Definition date: | 2018-06-15 | | Last modified: | 2024-05-08 | | Release date: | 2019-06-19 | | Identifier: | 1-[5-(carboxyacetyl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol |
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 | | BU0 | | Name: | 6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide | | Formula: | C27 H25 N5 O2 | | SMILES: | CC(NC(=O)c1cc2C(=O)[n+]3ccccc3Nc2[n+](Cc2ccccc2)c1N)c1ccccc1 | | InChi: | InChI=1S/C27H23N5O2/c1-18(20-12-6-3-7-13-20)29-26(33)21-16-22-25(30-23-14-8-9-15-31(23)27(22)34)32(24(21)28)17-19-10-4-2-5-11-19/h2-16,18,28H,17H2,1H3,(H,29,33)/p+2/t18-/m0/s1 | | Definition date: | 2019-03-07 | | Last modified: | 2024-05-08 | | Release date: | 2020-02-19 | | Identifier: | 2-amino-1-benzyl-5-oxo-3-{[(1S)-1-phenylethyl]carbamoyl}-5,11-dihydrodipyrido[1,2-a:2',3'-d]pyrimidine-1,6-diium |
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 | | EJA | | Name: | S-[(1Z)-2-carboxy-N-hydroxyethanimidoyl]-L-cysteine | | Formula: | C6 H10 N2 O5 S | | SMILES: | NC(CSC(=N/O)CC(O)=O)C(O)=O | | InChi: | InChI=1S/C6H10N2O5S/c7-3(6(11)12)2-14-4(8-13)1-5(9)10/h3,13H,1-2,7H2,(H,9,10)(H,11,12)/b8-4-/t3-/m0/s1 | | Definition date: | 2018-01-12 | | Last modified: | 2024-05-08 | | Release date: | 2018-06-06 | | Identifier: | S-[(1Z)-2-carboxy-N-hydroxyethanimidoyl]-L-cysteine |
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 | | B3D | | Name: | 3-AMINOPENTANEDIOIC ACID | | Formula: | C5 H9 N O4 | | SMILES: | O=C(O)CC(N)CC(=O)O | | InChi: | InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10) | | Synonyms: | BETA-HOMOASPARTATE | | Definition date: | 2007-02-28 | | Last modified: | 2024-05-07 | | Identifier: | 3-aminopentanedioic acid |
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