 | | BM8 | | Name: | 4-(1,3-benzothiazol-2-yl)-2-methyl-aniline | | Formula: | C14 H12 N2 S | | SMILES: | Cc1cc(ccc1N)c2sc3ccccc3n2 | | InChi: | InChI=1S/C14H12N2S/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3 | | Definition date: | 2017-10-10 | | Last modified: | 2021-10-01 | | Release date: | 2021-10-06 | | Identifier: | 4-(1,3-benzothiazol-2-yl)-2-methyl-aniline |
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 | | 8JI | | Name: | N-succinyl-L-phenylglycine | | Formula: | C12 H13 N O5 | | SMILES: | O=C(O)CCC(=O)NC(C(=O)O)c1ccccc1 | | InChi: | InChI=1S/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t11-/m0/s1 | | Definition date: | 2021-09-21 | | Last modified: | 2021-10-01 | | Release date: | 2021-10-06 | | Identifier: | 4-{[(S)-carboxy(phenyl)methyl]amino}-4-oxobutanoic acid |
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 | | GQC | | Name: | 1-(5-bromanylpyridin-3-yl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium | | Formula: | C22 H29 Br N3 | | SMILES: | Cc1cccc(c1)[CH]2CC[CH](CC2)[NH+]3CCN(CC3)c4cncc(Br)c4 | | InChi: | InChI=1S/C22H28BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-4,13-16,18,21H,5-12H2,1H3/p+1/t18-,21- | | Definition date: | 2020-09-17 | | Last modified: | 2021-10-01 | | Release date: | 2021-10-06 | | Identifier: | 1-(5-bromanylpyridin-3-yl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium |
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 | | HVX | | Name: | (2S)-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid | | Formula: | C33 H33 N O4 | | SMILES: | CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc3ccc4cccc5ccc2c3c45 | | InChi: | InChI=1S/C33H33NO4/c1-3-5-17-38-29-16-9-21(18-22(4-2)33(36)37)19-26(29)20-34-32(35)28-15-13-25-11-10-23-7-6-8-24-12-14-27(28)31(25)30(23)24/h6-16,19,22H,3-5,17-18,20H2,1-2H3,(H,34,35)(H,36,37)/t22-/m0/s1 | | Definition date: | 2021-02-19 | | Last modified: | 2021-10-01 | | Release date: | 2021-10-06 | | Identifier: | (2~{S})-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid |
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 | | HW3 | | Name: | (2S)-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid | | Formula: | C26 H25 F2 N O5 | | SMILES: | CC[CH](Cc1ccc(OC)c(c1)C(=O)NCc2ccc(Oc3ccc(F)cc3)c(F)c2)C(O)=O | | InChi: | InChI=1S/C26H25F2NO5/c1-3-18(26(31)32)12-16-4-10-23(33-2)21(13-16)25(30)29-15-17-5-11-24(22(28)14-17)34-20-8-6-19(27)7-9-20/h4-11,13-14,18H,3,12,15H2,1-2H3,(H,29,30)(H,31,32)/t18-/m0/s1 | | Definition date: | 2021-02-19 | | Last modified: | 2021-10-01 | | Release date: | 2021-10-06 | | Identifier: | (2~{S})-2-[[3-[[3-fluoranyl-4-(4-fluoranylphenoxy)phenyl]methylcarbamoyl]-4-methoxy-phenyl]methyl]butanoic acid |
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 | | 5YY | | Name: | ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)benzamido)acetamido)acetate | | Formula: | C34 H39 N8 O6 | | SMILES: | CCOC(=O)CNC(=O)CN(Cc1ccc2nc(n(CC3CCOCC3)c2c1)C4=CN(C)C(=O)C(=C4)C)C(=O)c5ccc(cc5)N=[N+]=N | | InChi: | InChI=1S/C34H38N8O6/c1-4-48-31(44)17-36-30(43)21-41(34(46)25-6-8-27(9-7-25)38-39-35)18-24-5-10-28-29(16-24)42(19-23-11-13-47-14-12-23)32(37-28)26-15-22(2)33(45)40(3)20-26/h5-10,15-16,20,23,35H,4,11-14,17-19,21H2,1-3H3/p+1 | | Definition date: | 2021-07-20 | | Last modified: | 2021-10-01 | | Release date: | 2021-10-06 | | Identifier: | azanylidene-[4-[[2-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methyl-[2-[(2-ethoxy-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]carbamoyl]phenyl]imino-azanium |
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 | | 5Z1 | | Name: | 4-benzoyl-N-(2-(2-(2-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)(methyl)amino)ethoxy)ethoxy)ethyl)-N-(2-oxo-2-((2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)amino)ethyl)benzamide | | Formula: | C50 H60 N6 O9 | | SMILES: | CN(CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c1ccc(cc1)C(=O)c2ccccc2)c3ccc4nc(n(CC5CCOCC5)c4c3)C6=CN(C)C(=O)C(=C6)C | | InChi: | InChI=1S/C50H60N6O9/c1-5-22-61-28-29-63-25-19-51-46(57)36-55(50(60)41-13-11-40(12-14-41)47(58)39-9-7-6-8-10-39)21-27-65-31-30-64-26-20-53(3)43-15-16-44-45(33-43)56(34-38-17-23-62-24-18-38)48(52-44)42-32-37(2)49(59)54(4)35-42/h1,6-16,32-33,35,38H,17-31,34,36H2,2-4H3,(H,51,57) | | Definition date: | 2021-07-20 | | Last modified: | 2021-10-01 | | Release date: | 2021-10-06 | | Identifier: | ~{N}-[2-[2-[2-[[2-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]-methyl-amino]ethoxy]ethoxy]ethyl]-~{N}-[2-oxidanylidene-2-[2-(2-prop-2-ynoxyethoxy)ethylamino]ethyl]-4-(phenylcarbonyl)benzamide |
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 | | 5Z4 | | Name: | ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)-2,3,5,6-tetrafluorobenzamido)acetamido)acetate | | Formula: | C34 H35 F4 N8 O6 | | SMILES: | CCOC(=O)CNC(=O)CN(Cc1ccc2nc(n(CC3CCOCC3)c2c1)C4=CN(C)C(=O)C(=C4)C)C(=O)c5c(F)c(F)c(N=[N+]=N)c(F)c5F | | InChi: | InChI=1S/C34H34F4N8O6/c1-4-52-25(48)13-40-24(47)17-45(34(50)26-27(35)29(37)31(42-43-39)30(38)28(26)36)14-20-5-6-22-23(12-20)46(15-19-7-9-51-10-8-19)32(41-22)21-11-18(2)33(49)44(3)16-21/h5-6,11-12,16,19,39H,4,7-10,13-15,17H2,1-3H3/p+1 | | Definition date: | 2021-07-20 | | Last modified: | 2021-10-01 | | Release date: | 2021-10-06 | | Identifier: | azanylidene-[4-[[2-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methyl-[2-[(2-ethoxy-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]carbamoyl]-2,3,5,6-tetrakis(fluoranyl)phenyl]imino-azanium |
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 | | 4VI | | Name: | (2Z,4E)-5-carbamimidamido-2-iminopent-4-enoic acid | | Formula: | C6 H10 N4 O2 | | SMILES: | N=C(CC=CNC(=N)N)C(=O)O | | InChi: | InChI=1S/C6H10N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h1,3,7H,2H2,(H,11,12)(H4,8,9,10)/b3-1+,7-4- | | Definition date: | 2021-07-15 | | Last modified: | 2021-10-01 | | Release date: | 2021-10-06 | | Identifier: | (2Z,4E)-5-carbamimidamido-2-iminopent-4-enoic acid |
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 | | EKU | | Name: | 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one | | Formula: | C13 H8 O6 | | SMILES: | Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1 | | InChi: | InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H | | Definition date: | 2020-01-08 | | Last modified: | 2021-10-01 | | Release date: | 2021-10-06 | | Identifier: | 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one |
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 | | JW9 | | Name: | 4-({methyl[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol | | Formula: | C20 H21 N O | | SMILES: | Oc1ccc(CN(C)C(C)c2cccc3ccccc32)cc1 | | InChi: | InChI=1S/C20H21NO/c1-15(21(2)14-16-10-12-18(22)13-11-16)19-9-5-7-17-6-3-4-8-20(17)19/h3-13,15,22H,14H2,1-2H3/t15-/m1/s1 | | Definition date: | 2021-09-30 | | Last modified: | 2021-10-01 | | Release date: | 2021-10-06 | | Identifier: | 4-({methyl[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol |
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 | | 0BK | | Name: | N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide | | Formula: | C20 H23 F2 N5 O4 S | | SMILES: | FCC1(CCC(C)(C(N)=N1)S(C)(=O)=O)c1cc(NC(=O)c2cc(OC)ncn2)ccc1F | | InChi: | InChI=1S/C20H23F2N5O4S/c1-19(32(3,29)30)6-7-20(10-21,27-18(19)23)13-8-12(4-5-14(13)22)26-17(28)15-9-16(31-2)25-11-24-15/h4-5,8-9,11H,6-7,10H2,1-3H3,(H2,23,27)(H,26,28)/t19-,20-/m1/s1 | | Definition date: | 2021-06-07 | | Last modified: | 2021-10-01 | | Release date: | 2021-10-06 | | Identifier: | N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide |
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 | | 0EW | | Name: | N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide | | Formula: | C22 H22 F4 N4 O5 S | | SMILES: | CCS(=O)(=O)C1(C)CCC(CF)(N=C1N)c1cc(ccc1F)NC(=O)c1cc2OC(F)(F)Oc2cn1 | | InChi: | InChI=1S/C22H22F4N4O5S/c1-3-36(32,33)20(2)6-7-21(11-23,30-19(20)27)13-8-12(4-5-14(13)24)29-18(31)15-9-16-17(10-28-15)35-22(25,26)34-16/h4-5,8-10H,3,6-7,11H2,1-2H3,(H2,27,30)(H,29,31)/t20-,21-/m1/s1 | | Definition date: | 2021-06-08 | | Last modified: | 2021-10-01 | | Release date: | 2021-10-06 | | Identifier: | N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide |
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 | | YGG | | Name: | 5-[(2-phenylethyl)sulfanyl]-1H-1,2,3-triazole | | Formula: | C10 H11 N3 S | | SMILES: | C(CSc1cnn[NH]1)c1ccccc1 | | InChi: | InChI=1S/C10H11N3S/c1-2-4-9(5-3-1)6-7-14-10-8-11-13-12-10/h1-5,8H,6-7H2,(H,11,12,13) | | Definition date: | 2021-03-03 | | Last modified: | 2021-09-24 | | Release date: | 2021-09-29 | | Identifier: | 5-[(2-phenylethyl)sulfanyl]-1H-1,2,3-triazole |
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 | | YW1 | | Name: | 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide | | Formula: | C29 H32 N4 O4 | | SMILES: | Cc1noc(C)c1c1cc(C(N)=O)c2c(c1)c1ccc(cc1n2CC1CC1)C(=O)N1CC(C)OC(C)C1 | | InChi: | InChI=1S/C29H32N4O4/c1-15-12-32(13-16(2)36-15)29(35)20-7-8-22-23-9-21(26-17(3)31-37-18(26)4)10-24(28(30)34)27(23)33(25(22)11-20)14-19-5-6-19/h7-11,15-16,19H,5-6,12-14H2,1-4H3,(H2,30,34)/t15-,16+ | | Definition date: | 2021-04-01 | | Last modified: | 2021-09-24 | | Release date: | 2021-09-29 | | Identifier: | 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide |
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 | | YW4 | | Name: | 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide | | Formula: | C28 H27 N3 O3 | | SMILES: | Cc1noc(C)c1c1cc2c(c(c1)C(N)=O)c1ccc(cc1n2Cc1ccccc1)C(C)(C)O | | InChi: | InChI=1S/C28H27N3O3/c1-16-25(17(2)34-30-16)19-12-22(27(29)32)26-21-11-10-20(28(3,4)33)14-23(21)31(24(26)13-19)15-18-8-6-5-7-9-18/h5-14,33H,15H2,1-4H3,(H2,29,32) | | Definition date: | 2021-04-01 | | Last modified: | 2021-09-24 | | Release date: | 2021-09-29 | | Identifier: | 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide |
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 | | YW7 | | Name: | 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide | | Formula: | C33 H35 N3 O4 | | SMILES: | Cc1noc(C)c1c1cc2c(c(c1)C(N)=O)c1ccc(cc1n2C(c1ccccc1)C1CCOCC1)C(C)(C)O | | InChi: | InChI=1S/C33H35N3O4/c1-19-29(20(2)40-35-19)23-16-26(32(34)37)30-25-11-10-24(33(3,4)38)18-27(25)36(28(30)17-23)31(21-8-6-5-7-9-21)22-12-14-39-15-13-22/h5-11,16-18,22,31,38H,12-15H2,1-4H3,(H2,34,37)/t31-/m1/s1 | | Definition date: | 2021-04-01 | | Last modified: | 2021-09-24 | | Release date: | 2021-09-29 | | Identifier: | 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide |
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 | | YWA | | Name: | 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | | Formula: | C30 H33 N5 O2 | | SMILES: | CC(C)(O)c1cc2n(c3cc(cnc3c2cc1)c1c(C)nnn1C)C(C1CCOCC1)c1ccccc1 | | InChi: | InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1 | | Definition date: | 2021-04-01 | | Last modified: | 2021-09-24 | | Release date: | 2021-09-29 | | Identifier: | 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol |
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 | | YWY | | Name: | 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol | | Formula: | C30 H32 F N5 O2 | | SMILES: | Cc1nnn(C)c1c1cc2n(c3cc(cnc3c2cc1F)C(C)(C)O)C(C1CCOCC1)c1ccccc1 | | InChi: | InChI=1S/C30H32FN5O2/c1-18-28(35(4)34-33-18)22-16-25-23(15-24(22)31)27-26(14-21(17-32-27)30(2,3)37)36(25)29(19-8-6-5-7-9-19)20-10-12-38-13-11-20/h5-9,14-17,20,29,37H,10-13H2,1-4H3/t29-/m1/s1 | | Definition date: | 2021-04-02 | | Last modified: | 2021-09-24 | | Release date: | 2021-09-29 | | Identifier: | 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol |
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 | | ZLA | | Name: | 1-{2-[3,5-dicyclopropyl-4-(4-{[(quinoxaline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid | | Formula: | C33 H35 N7 O4 | | SMILES: | O=C(O)C1(CCCCC1)NC(=O)Cc1cc(c(c(c1)C1CC1)n1cc(nn1)CNC(=O)c1cnc2ccccc2n1)C1CC1 | | InChi: | InChI=1S/C33H35N7O4/c41-29(37-33(32(43)44)12-4-1-5-13-33)16-20-14-24(21-8-9-21)30(25(15-20)22-10-11-22)40-19-23(38-39-40)17-35-31(42)28-18-34-26-6-2-3-7-27(26)36-28/h2-3,6-7,14-15,18-19,21-22H,1,4-5,8-13,16-17H2,(H,35,42)(H,37,41)(H,43,44) | | Definition date: | 2021-05-04 | | Last modified: | 2021-09-24 | | Release date: | 2021-09-29 | | Identifier: | 1-{2-[3,5-dicyclopropyl-4-(4-{[(quinoxaline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid |
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 | | ZLG | | Name: | antabactin | | Formula: | C34 H35 F N6 O4 | | SMILES: | O=C(O)C1(CCCCC1)NC(=O)Cc1cc(c(c(c1)C1CC1)n1cc(nn1)CNC(=O)c1ccc2cc(F)ccc2n1)C1CC1 | | InChi: | InChI=1S/C34H35FN6O4/c35-24-9-11-28-23(17-24)8-10-29(37-28)32(43)36-18-25-19-41(40-39-25)31-26(21-4-5-21)14-20(15-27(31)22-6-7-22)16-30(42)38-34(33(44)45)12-2-1-3-13-34/h8-11,14-15,17,19,21-22H,1-7,12-13,16,18H2,(H,36,43)(H,38,42)(H,44,45) | | Synonyms: | 1-{2-[3,5-dicyclopropyl-4-(4-{[(6-fluoroquinoline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid | | Definition date: | 2021-05-05 | | Last modified: | 2021-09-24 | | Release date: | 2021-09-29 | | Identifier: | 1-{2-[3,5-dicyclopropyl-4-(4-{[(6-fluoroquinoline-2-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)phenyl]acetamido}cyclohexane-1-carboxylic acid |
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 | | W5V | | Name: | 2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide | | Formula: | C19 H16 F2 N4 O4 | | SMILES: | C2(=C(C(=O)N=C(c1c(F)cccc1F)N2)O)C(=O)NCCc3cc(OC)ncc3 | | InChi: | InChI=1S/C19H16F2N4O4/c1-29-13-9-10(5-7-22-13)6-8-23-18(27)15-16(26)19(28)25-17(24-15)14-11(20)3-2-4-12(14)21/h2-5,7,9,26H,6,8H2,1H3,(H,23,27)(H,24,25,28) | | Definition date: | 2020-09-29 | | Last modified: | 2021-09-24 | | Release date: | 2021-09-29 | | Identifier: | 2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide |
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 | | UJD | | Name: | 1,3-dithiolane-2-carboxylic acid | | Formula: | C4 H6 O2 S2 | | SMILES: | C(C1SCCS1)(O)=O | | InChi: | InChI=1S/C4H6O2S2/c5-3(6)4-7-1-2-8-4/h4H,1-2H2,(H,5,6) | | Definition date: | 2020-05-18 | | Last modified: | 2021-09-24 | | Release date: | 2021-09-29 | | Identifier: | 1,3-dithiolane-2-carboxylic acid |
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 | | UJG | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-5-[(2R)-tetrahydrothiophen-2-yl]-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) | | Formula: | C31 H41 N9 O15 P2 S | | SMILES: | P(=O)(O)(OCC1OC(C(C1O)O)n2cnc3c(N)ncnc23)OP(OCC(C(C(CN5c7c(N(C=4C(NC(NC=45)=O)=O)C6CCCS6)cc(C)c(C)c7)O)O)O)(=O)O | | InChi: | InChI=1S/C31H41N9O15P2S/c1-13-6-15-16(7-14(13)2)40(20-4-3-5-58-20)22-28(36-31(47)37-29(22)46)38(15)8-17(41)23(43)18(42)9-52-56(48,49)55-57(50,51)53-10-19-24(44)25(45)30(54-19)39-12-35-21-26(32)33-11-34-27(21)39/h6-7,11-12,17-20,23-25,30,41-45H,3-5,8-10H2,1-2H3,(H,48,49)(H,50,51)(H2,32,33,34)(H2,36,37,46,47)/t17-,18+,19+,20+,23-,24+,25+,30+/m0/s1 | | Definition date: | 2020-05-18 | | Last modified: | 2021-09-24 | | Release date: | 2021-09-29 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-5-[(2R)-tetrahydrothiophen-2-yl]-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
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 | | UJJ | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[5-(1,3-dithiolan-2-yl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate | | Formula: | C30 H39 N9 O15 P2 S2 | | SMILES: | C1(C2=C(NC(=O)N1)N(c4cc(c(cc4N2C3SCCS3)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC5OC(C(C5O)O)n6cnc7c(N)ncnc67)=O | | InChi: | InChI=1S/C30H39N9O15P2S2/c1-12-5-14-15(6-13(12)2)39(30-57-3-4-58-30)20-26(35-29(46)36-27(20)45)37(14)7-16(40)21(42)17(41)8-51-55(47,48)54-56(49,50)52-9-18-22(43)23(44)28(53-18)38-11-34-19-24(31)32-10-33-25(19)38/h5-6,10-11,16-18,21-23,28,30,40-44H,3-4,7-9H2,1-2H3,(H,47,48)(H,49,50)(H2,31,32,33)(H2,35,36,45,46)/t16-,17+,18+,21-,22+,23+,28+/m0/s1 | | Definition date: | 2020-05-18 | | Last modified: | 2021-09-24 | | Release date: | 2021-09-29 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[5-(1,3-dithiolan-2-yl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
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