 | | RYM | | Name: | 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile | | Formula: | C15 H11 N3 | | SMILES: | N#Cc1ccc(Cn2cnc3ccccc23)cc1 | | InChi: | InChI=1S/C15H11N3/c16-9-12-5-7-13(8-6-12)10-18-11-17-14-3-1-2-4-15(14)18/h1-8,11H,10H2 | | Definition date: | 2020-03-02 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile |
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 | | S07 | | Name: | 2-(2,4-dimethylphenoxy)-1-morpholin-4-yl-ethanone | | Formula: | C14 H19 N O3 | | SMILES: | Cc1ccc(OCC(=O)N2CCOCC2)c(C)c1 | | InChi: | InChI=1S/C14H19NO3/c1-11-3-4-13(12(2)9-11)18-10-14(16)15-5-7-17-8-6-15/h3-4,9H,5-8,10H2,1-2H3 | | Definition date: | 2020-03-03 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | 2-(2,4-dimethylphenoxy)-1-morpholin-4-yl-ethanone |
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 | | S0P | | Name: | ~{N}-(4-cyanophenyl)ethanamide | | Formula: | C9 H8 N2 O | | SMILES: | CC(=O)Nc1ccc(cc1)C#N | | InChi: | InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12) | | Definition date: | 2020-03-03 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | ~{N}-(4-cyanophenyl)ethanamide |
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 | | S0S | | Name: | (3~{R},4~{R})-1,1-bis(oxidanylidene)-4-(pyridin-3-ylmethylamino)thiolan-3-ol | | Formula: | C10 H14 N2 O3 S | | SMILES: | O[CH]1C[S](=O)(=O)C[CH]1NCc2cccnc2 | | InChi: | InChI=1S/C10H14N2O3S/c13-10-7-16(14,15)6-9(10)12-5-8-2-1-3-11-4-8/h1-4,9-10,12-13H,5-7H2/t9-,10-/m0/s1 | | Definition date: | 2020-03-03 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | (3~{R},4~{R})-1,1-bis(oxidanylidene)-4-(pyridin-3-ylmethylamino)thiolan-3-ol |
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 | | S0V | | Name: | morpholin-4-yl(1,2,3-thiadiazol-4-yl)methanone | | Formula: | C7 H9 N3 O2 S | | SMILES: | O=C(N1CCOCC1)c2csnn2 | | InChi: | InChI=1S/C7H9N3O2S/c11-7(6-5-13-9-8-6)10-1-3-12-4-2-10/h5H,1-4H2 | | Definition date: | 2020-03-03 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | morpholin-4-yl(1,2,3-thiadiazol-4-yl)methanone |
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 | | S1G | | Name: | 4-[(phenylmethyl)amino]benzoic acid | | Formula: | C14 H13 N O2 | | SMILES: | OC(=O)c1ccc(NCc2ccccc2)cc1 | | InChi: | InChI=1S/C14H13NO2/c16-14(17)12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17) | | Definition date: | 2020-03-03 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | 4-[(phenylmethyl)amino]benzoic acid |
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 | | S1J | | Name: | 3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid | | Formula: | C13 H13 N3 O2 | | SMILES: | Nc1cc(ccc1NCc2cccnc2)C(O)=O | | InChi: | InChI=1S/C13H13N3O2/c14-11-6-10(13(17)18)3-4-12(11)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18) | | Definition date: | 2020-03-03 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | 3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid |
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 | | S1M | | Name: | methyl 2-[(2~{S})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanoate | | Formula: | C9 H14 N2 O4 | | SMILES: | COC(=O)C[CH]1N(CCNC1=O)C(C)=O | | InChi: | InChI=1S/C9H14N2O4/c1-6(12)11-4-3-10-9(14)7(11)5-8(13)15-2/h7H,3-5H2,1-2H3,(H,10,14)/t7-/m0/s1 | | Definition date: | 2020-03-03 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | methyl 2-[(2~{S})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanoate |
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 | | S1V | | Name: | 1-ethanoylpiperidine-4-carbonitrile | | Formula: | C8 H12 N2 O | | SMILES: | CC(=O)N1CCC(CC1)C#N | | InChi: | InChI=1S/C8H12N2O/c1-7(11)10-4-2-8(6-9)3-5-10/h8H,2-5H2,1H3 | | Definition date: | 2020-03-03 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | 1-ethanoylpiperidine-4-carbonitrile |
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 | | S2J | | Name: | methyl 2-[(2~{R})-1-(ethylcarbamoyl)-3-oxidanylidene-piperazin-2-yl]ethanoate | | Formula: | C10 H17 N3 O4 | | SMILES: | CCNC(=O)N1CCNC(=O)[CH]1CC(=O)OC | | InChi: | InChI=1S/C10H17N3O4/c1-3-11-10(16)13-5-4-12-9(15)7(13)6-8(14)17-2/h7H,3-6H2,1-2H3,(H,11,16)(H,12,15)/t7-/m1/s1 | | Definition date: | 2020-03-03 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | methyl 2-[(2~{R})-1-(ethylcarbamoyl)-3-oxidanylidene-piperazin-2-yl]ethanoate |
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 | | S2S | | Name: | 4-(methylsulfonylamino)benzamide | | Formula: | C8 H10 N2 O3 S | | SMILES: | C[S](=O)(=O)Nc1ccc(cc1)C(N)=O | | InChi: | InChI=1S/C8H10N2O3S/c1-14(12,13)10-7-4-2-6(3-5-7)8(9)11/h2-5,10H,1H3,(H2,9,11) | | Definition date: | 2020-03-03 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | 4-(methylsulfonylamino)benzamide |
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 | | S34 | | Name: | 2-cyano-~{N}-(pyridin-4-ylmethyl)ethanamide | | Formula: | C9 H9 N3 O | | SMILES: | O=C(CC#N)NCc1ccncc1 | | InChi: | InChI=1S/C9H9N3O/c10-4-1-9(13)12-7-8-2-5-11-6-3-8/h2-3,5-6H,1,7H2,(H,12,13) | | Definition date: | 2020-03-03 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | 2-cyano-~{N}-(pyridin-4-ylmethyl)ethanamide |
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 | | PQ8 | | Name: | 4-[5-[2-(2-hydroxyethyloxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxidanyl-benzoic acid | | Formula: | C22 H26 N4 O7 | | SMILES: | CC(C)(C)OC(=O)N(CCOCCO)c1ccn2ncc(c3ccc(C(O)=O)c(O)c3)c2n1 | | InChi: | InChI=1S/C22H26N4O7/c1-22(2,3)33-21(31)25(8-10-32-11-9-27)18-6-7-26-19(24-18)16(13-23-26)14-4-5-15(20(29)30)17(28)12-14/h4-7,12-13,27-28H,8-11H2,1-3H3,(H,29,30) | | Definition date: | 2020-04-27 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | 4-[5-[2-(2-hydroxyethyloxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxidanyl-benzoic acid |
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 | | MZV | | Name: | 3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide | | Formula: | C20 H13 F3 N6 O | | SMILES: | c3(cc(cc(C(Nc2cc(c1nnnn1)ccc2)=O)c3)C(F)(F)F)c4ncccc4 | | InChi: | InChI=1S/C20H13F3N6O/c21-20(22,23)15-9-13(17-6-1-2-7-24-17)8-14(10-15)19(30)25-16-5-3-4-12(11-16)18-26-28-29-27-18/h1-11H,(H,25,30)(H,26,27,28,29) | | Definition date: | 2019-04-24 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | 3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide |
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 | | SGG | | Name: | [(2~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid | | Formula: | C18 H22 Cl2 N O3 P | | SMILES: | C[CH](NC[CH](O)C[P](O)(=O)Cc1ccccc1)c2ccc(Cl)c(Cl)c2 | | InChi: | InChI=1S/C18H22Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1 | | Definition date: | 2020-03-09 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | [(2~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid |
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 | | O6T | | Name: | biotC4-1 cofactor | | Formula: | C29 H37 Fe N7 O6 S | | SMILES: | CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe]234)C(=O)NCCCC[CH]6SC[CH]7NC(=O)N[CH]67 | | InChi: | InChI=1S/C29H41N7O6S.Fe/c1-27(2)22(38)35-28(3,4)24(40)31-16-11-10-15(13-17(16)32-25(41)29(5,6)36-23(27)39)21(37)30-12-8-7-9-19-20-18(14-43-19)33-26(42)34-20 | | Definition date: | 2020-02-17 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 |
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 | | O7Q | | Name: | biotC5-1 cofactor | | Formula: | C30 H39 Fe N7 O6 S | | SMILES: | CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(C1=O)[Fe]234)C(=O)NCCCCC[CH]6SC[CH]7NC(=O)N[CH]67 | | InChi: | InChI=1S/C30H43N7O6S.Fe/c1-28(2)23(39)36-29(3,4)25(41)32-17-12-11-16(14-18(17)33-26(42)30(5,6)37-24(28)40)22(38)31-13-9-7-8-10-20-21-19(15-44-20)34-27(43)35-21 | | Definition date: | 2020-02-18 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 |
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 | | BUX | | Name: | 7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione | | Formula: | C13 H6 Cl2 N2 O4 | | SMILES: | ClC1=CC2=C(C(=O)O1)C(=O)N=C(Nc3cccc(Cl)c3)O2 | | InChi: | InChI=1S/C13H6Cl2N2O4/c14-6-2-1-3-7(4-6)16-13-17-11(18)10-8(20-13)5-9(15)21-12(10)19/h1-5H,(H,16,17,18) | | Definition date: | 2019-03-07 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | 7-chloranyl-2-[(3-chlorophenyl)amino]pyrano[3,4-e][1,3]oxazine-4,5-dione |
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 | | U2J | | Name: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide | | Formula: | C23 H24 N10 O5 S | | SMILES: | c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc(cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O | | InChi: | InChI=1S/C23H24N10O5S/c1-24-19(35)15-10-39-21(26-15)16-7-13(25-20(36)14-8-17(34)32(2)23(38)27-14)9-33(16)22(37)12-5-3-11(4-6-12)18-28-30-31-29-18/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,24,35)(H,25,36)(H,27,38)(H,28,29,30,31)/t13-,14-,16-/m0/s1 | | Definition date: | 2020-04-09 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide |
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 | | U3G | | Name: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate | | Formula: | C43 H76 N O8 P | | SMILES: | [C@H](=CCCCCCCCC)CCCCCCCC(=O)OC(COC(CCCC=C/CC=[C@H]CC=[C@H]C[C@H]=[C@H]CCCCC)=O)COP(O)(=O)OCCN | | InChi: | InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,41H,3-10,12,14-16,20,24-26,28,30-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,21-18-,23-22-,29-27-/t41-/m1/s1 | | Definition date: | 2020-04-13 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate |
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 | | U3V | | Name: | (2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide | | Formula: | C24 H38 N6 O4 | | SMILES: | c1c(n(C)nc1C(C)(C)C)C(=O)N2CCC(CC2)CC(C(NC)=O)NC(C3CCCC(N3)=O)=O | | InChi: | InChI=1S/C24H38N6O4/c1-24(2,3)19-14-18(29(5)28-19)23(34)30-11-9-15(10-12-30)13-17(21(32)25-4)27-22(33)16-7-6-8-20(31)26-16/h14-17H,6-13H2,1-5H3,(H,25,32)(H,26,31)(H,27,33)/t16-,17-/m0/s1 | | Definition date: | 2020-04-15 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | (2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide |
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 | | U3Y | | Name: | (4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide | | Formula: | C23 H24 N10 O5 S | | SMILES: | c1cc(ccc1c2nnnn2)C(=O)N4CC(CC4c3nc(cs3)C(NC)=O)NC(C5CC(=O)N(C(N5)=O)C)=O | | InChi: | InChI=1S/C23H24N10O5S/c1-24-19(35)15-10-39-21(26-15)16-7-13(25-20(36)14-8-17(34)32(2)23(38)27-14)9-33(16)22(37)12-5-3-11(4-6-12)18-28-30-31-29-18/h3-6,10,13-14,16H,7-9H2,1-2H3,(H,24,35)(H,25,36)(H,27,38)(H,28,29,30,31)/t13-,14-,16+/m0/s1 | | Definition date: | 2020-04-15 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | (4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide |
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 | | U44 | | Name: | (2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide | | Formula: | C11 H22 N2 O3 S | | SMILES: | C(S)CNC(CCNC(=O)C(C(C)(C)C)O)=O | | InChi: | InChI=1S/C11H22N2O3S/c1-11(2,3)9(15)10(16)13-5-4-8(14)12-6-7-17/h9,15,17H,4-7H2,1-3H3,(H,12,14)(H,13,16)/t9-/m0/s1 | | Definition date: | 2020-04-16 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | (2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide |
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 | | U6D | | Name: | (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline | | Formula: | C28 H33 F4 N3 O | | SMILES: | C5c1c(nc2c1cccc2)C(c4c(cc(OCCN3CC(CF)C3)cc4F)F)N(CC(F)(C)C)C5C | | InChi: | InChI=1S/C28H33F4N3O/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)11-19(12-23(25)31)36-9-8-34-14-18(13-29)15-34/h4-7,11-12,17-18,27,33H,8-10,13-16H2,1-3H3/t17-,27-/m1/s1 | | Definition date: | 2020-04-27 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline |
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 | | V3J | | Name: | (4,7-dihydro-2H-1lambda~4~,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone | | Formula: | C11 H11 N3 O2 S | | SMILES: | C3N(C(c2ccc1c(nns1)c2)=O)CCOC3 | | InChi: | InChI=1S/C11H11N3O2S/c15-11(14-3-5-16-6-4-14)8-1-2-10-9(7-8)12-13-17-10/h1-2,7H,3-6H2 | | Definition date: | 2020-06-19 | | Last modified: | 2020-06-26 | | Release date: | 2020-07-01 | | Identifier: | (1,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone |
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