 | | YC8 | | Name: | 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid | | Formula: | C16 H16 N2 O3 | | SMILES: | OC(=O)c1ccncc1NC(=O)CCCc2ccccc2 | | InChi: | InChI=1S/C16H16N2O3/c19-15(8-4-7-12-5-2-1-3-6-12)18-14-11-17-10-9-13(14)16(20)21/h1-3,5-6,9-11H,4,7-8H2,(H,18,19)(H,20,21) | | Definition date: | 2015-11-27 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid |
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 | | 44Z | | Name: | 4-[[(4S,5R)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one | | Formula: | C31 H33 Cl N4 O5 | | SMILES: | COc1cccc(c1)[CH]2N=C(N([CH]2c3ccc(Cl)cc3)C(=O)N4CCNC(=O)C4)c5ccc(OC)cc5OC(C)C | | InChi: | InChI=1S/C31H33ClN4O5/c1-19(2)41-26-17-24(40-4)12-13-25(26)30-34-28(21-6-5-7-23(16-21)39-3)29(20-8-10-22(32)11-9-20)36(30)31(38)35-15-14-33-27(37)18-35/h5-13,16-17,19,28-29H,14-15,18H2,1-4H3,(H,33,37)/t28-,29+/m0/s1 | | Definition date: | 2015-03-15 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | 4-[[(4S,5R)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one |
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 | | 59T | | Name: | 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one | | Formula: | C25 H25 Cl N6 O3 | | SMILES: | n1c(cccc1C)c2ccc(c(c2)Cl)C=3C(=O)N(c4nc(ncc4C=3)NC)CC5OCC(CO5)N | | InChi: | InChI=1S/C25H25ClN6O3/c1-14-4-3-5-21(30-14)15-6-7-18(20(26)9-15)19-8-16-10-29-25(28-2)31-23(16)32(24(19)33)11-22-34-12-17(27)13-35-22/h3-10,17,22H,11-13,27H2,1-2H3,(H,28,29,31)/t17-,22- | | Definition date: | 2015-08-27 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one |
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 | | 59U | | Name: | 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one | | Formula: | C28 H32 Cl N7 O | | SMILES: | c2(ccc(c1cncc(C)n1)cc2Cl)C=5C(N(c4nc(NCCC3CCN(CC3)C)ncc4C=5)CC)=O | | InChi: | InChI=1S/C28H32ClN7O/c1-4-36-26-21(16-32-28(34-26)31-10-7-19-8-11-35(3)12-9-19)13-23(27(36)37)22-6-5-20(14-24(22)29)25-17-30-15-18(2)33-25/h5-6,13-17,19H,4,7-12H2,1-3H3,(H,31,32,34) | | Definition date: | 2015-08-27 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one |
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 | | 5AV | | Name: | 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine | | Formula: | C12 H12 Cl N5 S | | SMILES: | c1(cc(nc2n1ncc2)Cl)NCc3c(nc(C)s3)C | | InChi: | InChI=1S/C12H12ClN5S/c1-7-9(19-8(2)16-7)6-14-12-5-10(13)17-11-3-4-15-18(11)12/h3-5,14H,6H2,1-2H3 | | Definition date: | 2015-08-31 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | 5-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine |
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 | | 5AY | | Name: | N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyridin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-7-amine | | Formula: | C20 H21 N7 O | | SMILES: | c1c(nc3n(c1NCc2cnn(c2)C)ncc3)OCC4C(C4)c5ccccn5 | | InChi: | InChI=1S/C20H21N7O/c1-26-12-14(11-24-26)10-22-19-9-20(25-18-5-7-23-27(18)19)28-13-15-8-16(15)17-4-2-3-6-21-17/h2-7,9,11-12,15-16,22H,8,10,13H2,1H3/t15-,16+/m1/s1 | | Definition date: | 2015-08-31 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-{[(1S,2S)-2-(pyridin-2-yl)cyclopropyl]methoxy}pyrazolo[1,5-a]pyrimidin-7-amine |
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 | | 17Y | | Name: | (1R,2S)-cyclopentane-1,2-diol | | Formula: | C5 H10 O2 | | SMILES: | OC1CCCC1O | | InChi: | InChI=1S/C5H10O2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2/t4-,5+ | | Definition date: | 2012-10-29 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | (1R,2S)-cyclopentane-1,2-diol |
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 | | 3E7 | | Name: | 1-(naphthalen-1-ylsulfonyl)-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide | | Formula: | C28 H24 N2 O3 S | | SMILES: | O=S(=O)(c2c1ccccc1ccc2)n4c3ccc(cc3cc4)C(=O)NC(c5ccccc5)CC | | InChi: | InChI=1S/C28H24N2O3S/c1-2-25(21-10-4-3-5-11-21)29-28(31)23-15-16-26-22(19-23)17-18-30(26)34(32,33)27-14-8-12-20-9-6-7-13-24(20)27/h3-19,25H,2H2,1H3,(H,29,31)/t25-/m0/s1 | | Definition date: | 2014-08-08 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | 1-(naphthalen-1-ylsulfonyl)-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide |
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 | | 6V2 | | Name: | (2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide | | Formula: | C27 H31 N5 O4 S | | SMILES: | CN(CC(=O)NCc1ccc(cc1)C(N)=N)C(=O)[CH](Cc2ccccc2)N[S](=O)(=O)Cc3ccccc3 | | InChi: | InChI=1S/C27H31N5O4S/c1-32(18-25(33)30-17-21-12-14-23(15-13-21)26(28)29)27(34)24(16-20-8-4-2-5-9-20)31-37(35,36)19-22-10-6-3-7-11-22/h2-15,24,31H,16-19H2,1H3,(H3,28,29)(H,30,33)/t24-/m1/s1 | | Definition date: | 2015-03-16 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | (2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxidanylidene-ethyl]-N-methyl-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide |
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 | | D6J | | Name: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide | | Formula: | C29 H35 N5 O4 S | | SMILES: | CC[CH](N(C)C(=O)[CH](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N | | InChi: | InChI=1S/C29H35N5O4S/c1-3-26(28(35)32-19-22-14-16-24(17-15-22)27(30)31)34(2)29(36)25(18-21-10-6-4-7-11-21)33-39(37,38)20-23-12-8-5-9-13-23/h4-17,25-26,33H,3,18-20H2,1-2H3,(H3,30,31)(H,32,35)/t25-,26+/m1/s1 | | Definition date: | 2015-03-17 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide |
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 | | 4MX | | Name: | 2,4-bis(oxidanyl)-6-pentyl-benzoic acid | | Formula: | C12 H16 O4 | | SMILES: | CCCCCc1cc(O)cc(O)c1C(O)=O | | InChi: | InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16) | | Definition date: | 2015-10-29 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | 2,4-bis(oxidanyl)-6-pentyl-benzoic acid |
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 | | 4SV | | Name: | 3-AMINOPYRIDINE-4-CARBOXYLIC ACID | | Formula: | C6 H6 N2 O2 | | SMILES: | Nc1cnccc1C(O)=O | | InChi: | InChI=1S/C6H6N2O2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,7H2,(H,9,10) | | Definition date: | 2015-11-27 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | 3-azanylpyridine-4-carboxylic acid |
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 | | 5H2 | | Name: | methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate | | Formula: | C22 H17 Cl N4 O3 S | | SMILES: | c2cc1c3c(CCOc1cc2NC(=O)OC)cc(s3)c4n(cnn4)c5c(cccc5)Cl | | InChi: | InChI=1S/C22H17ClN4O3S/c1-29-22(28)25-14-6-7-15-18(11-14)30-9-8-13-10-19(31-20(13)15)21-26-24-12-27(21)17-5-3-2-4-16(17)23/h2-7,10-12H,8-9H2,1H3,(H,25,28) | | Definition date: | 2015-09-24 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate |
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 | | 5KR | | Name: | 2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid | | Formula: | C21 H17 Br N2 O5 S | | SMILES: | c1(cc(c(C)cc1)S(=O)(=O)Nc2ccc(cc2)Br)C(=O)Nc3c(cccc3)C(O)=O | | InChi: | InChI=1S/C21H17BrN2O5S/c1-13-6-7-14(20(25)23-18-5-3-2-4-17(18)21(26)27)12-19(13)30(28,29)24-16-10-8-15(22)9-11-16/h2-12,24H,1H3,(H,23,25)(H,26,27) | | Definition date: | 2015-10-14 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | 2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid |
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 | | AUY | | Name: | 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid | | Formula: | C12 H12 N2 O2 S | | SMILES: | Cc1csc(CNc2cnccc2C(O)=O)c1 | | InChi: | InChI=1S/C12H12N2O2S/c1-8-4-9(17-7-8)5-14-11-6-13-3-2-10(11)12(15)16/h2-4,6-7,14H,5H2,1H3,(H,15,16) | | Definition date: | 2015-11-30 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid |
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 | | 4A6 | | Name: | [(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium | | Formula: | C10 H14 Ru | | SMILES: | [Ru]|1|2|3|4|5|C6=C|1[C]|2(=C|3C|4=[C]|56=C)=C(C)C | | InChi: | InChI=1S/C10H8.Ru/c1-8(2)10-6-4-9(3)5-7-10 | | Definition date: | 2015-02-27 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 |
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 | | 2J4 | | Name: | (3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol | | Formula: | C7 H12 N2 O4 S | | SMILES: | N1=C(SC2OC(C(O)C(O)C12)CO)N | | InChi: | InChI=1S/C7H12N2O4S/c8-7-9-3-5(12)4(11)2(1-10)13-6(3)14-7/h2-6,10-12H,1H2,(H2,8,9)/t2-,3-,4-,5-,6-/m1/s1 | | Definition date: | 2008-06-13 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | (3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol |
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 | | HA6 | | Name: | 2-(1H-pyrazol-4-yloxy)-3H-pyrido[3,4-d]pyrimidin-4-one | | Formula: | C10 H7 N5 O2 | | SMILES: | O=C1NC(=Nc2cnccc12)Oc3c[nH]nc3 | | InChi: | InChI=1S/C10H7N5O2/c16-9-7-1-2-11-5-8(7)14-10(15-9)17-6-3-12-13-4-6/h1-5H,(H,12,13)(H,14,15,16) | | Definition date: | 2015-11-30 | | Last modified: | 2016-01-22 | | Release date: | 2016-01-27 | | Identifier: | 2-(1H-pyrazol-4-yloxy)-3H-pyrido[3,4-d]pyrimidin-4-one |
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 | | YW2 | | Name: | (1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol | | Formula: | C34 H44 O3 | | SMILES: | C5(C#CC#CC(O)C13CC2CC(C1)CC(C2)C3)C4(CCCC(C4CC5)=[C@H][C@H]=C6CC(O)/C(C(C6)O)=C)C | | InChi: | InChI=1S/C34H44O3/c1-22-30(35)17-23(18-31(22)36)9-10-27-6-5-13-33(2)28(11-12-29(27)33)7-3-4-8-32(37)34-19-24-14-25(20-34)16-26(15-24)21-34/h9-10,24-26,28-32,35-37H,1,5-6,11-21H2,2H3/b27-10+/t24-,25+,26-,28-,29-,30+,31+,32+,33+,34-/m0/s1 | | Definition date: | 2015-04-02 | | Last modified: | 2016-01-15 | | Release date: | 2016-01-20 | | Identifier: | (1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
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 | | 3Y8 | | Name: | 3-[(1R,2S,3S,7S,11S,16S,17R,18R,19R)-2,7,12,18-tetrakis(2-hydroxy-2-oxoethyl)-3,13-bis(3-hydroxy-3-oxopropyl)-1,2,5,7,11,17-hexamethyl-17-(3-oxidanyl-3-oxidanylidene-prop-1-enyl)-3,6,8,10,15,16,18,19,21,24-decahydrocorrin-8-yl]propanoic acid | | Formula: | C45 H60 N4 O16 | | SMILES: | CC1=C2N[C](C)([CH]3N[CH](CC4=N[C](C)(CC5=N[CH]1[C](C)(CC(O)=O)[CH]5CCC(O)=O)C(=C4CCC(O)=O)CC(O)=O)[C](C)(C=CC(O)=O)[CH]3CC(O)=O)[C](C)(CC(O)=O)[CH]2CCC(O)=O | | InChi: | InChI=1S/C45H60N4O16/c1-21-38-24(9-12-32(54)55)43(4,20-37(64)65)45(6,49-38)40-26(16-35(60)61)41(2,14-13-33(56)57)29(47-40)17-27-22(7-10-30(50)51)25(15-34(58)59)44(5,48-27)18-28-23(8-11-31(52)53)42(3,19-36(62)63)39(21)46-28/h13-14,23-24,26,29,39-40,47,49H,7-12,15-20H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b14-13+,38-21-/t23-,24-,26+,29+,39-,40-,41-,42+,43+,44+,45+/m1/s1 | | Definition date: | 2014-12-10 | | Last modified: | 2016-01-15 | | Release date: | 2016-01-20 | | Identifier: | 3-[(1R,2S,3S,7S,11S,16S,17R,18R,19R)-2,7,12,18-tetrakis(2-hydroxy-2-oxoethyl)-3,13-bis(3-hydroxy-3-oxopropyl)-1,2,5,7,11,17-hexamethyl-17-(3-oxidanyl-3-oxidanylidene-prop-1-enyl)-3,6,8,10,15,16,18,19,21,24-decahydrocorrin-8-yl]propanoic acid |
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 | | 41E | | Name: | 3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide | | Formula: | C22 H26 N2 O4 S | | SMILES: | O=C(c3sc(C(=O)N2CCC(CCC(=O)Nc1cccc(OC)c1)CC2)cc3)C | | InChi: | InChI=1S/C22H26N2O4S/c1-15(25)19-7-8-20(29-19)22(27)24-12-10-16(11-13-24)6-9-21(26)23-17-4-3-5-18(14-17)28-2/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,23,26) | | Definition date: | 2015-01-09 | | Last modified: | 2016-01-15 | | Release date: | 2016-01-20 | | Identifier: | 3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide |
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 | | 41F | | Name: | N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide | | Formula: | C17 H17 N5 O S | | SMILES: | O=C(N2CCN(c1ccccc1)CC2)Nc3cc4nnsc4cc3 | | InChi: | InChI=1S/C17H17N5OS/c23-17(18-13-6-7-16-15(12-13)19-20-24-16)22-10-8-21(9-11-22)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,18,23) | | Definition date: | 2015-01-09 | | Last modified: | 2016-01-15 | | Release date: | 2016-01-20 | | Identifier: | N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide |
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 | | 41N | | Name: | 1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone | | Formula: | C20 H20 N2 O4 | | SMILES: | O=C(c1ccc(cc1)N4CCN(C(=O)c2ccc3OCOc3c2)CC4)C | | InChi: | InChI=1S/C20H20N2O4/c1-14(23)15-2-5-17(6-3-15)21-8-10-22(11-9-21)20(24)16-4-7-18-19(12-16)26-13-25-18/h2-7,12H,8-11,13H2,1H3 | | Definition date: | 2015-01-13 | | Last modified: | 2016-01-15 | | Release date: | 2016-01-20 | | Identifier: | 1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone |
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 | | 41O | | Name: | 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one | | Formula: | C20 H17 Cl N2 O2 | | SMILES: | O=C(c1cccc(Cl)c1)N4CCN(c3cc2C=CC(=O)c2cc3)CC4 | | InChi: | InChI=1S/C20H17ClN2O2/c21-16-3-1-2-15(12-16)20(25)23-10-8-22(9-11-23)17-5-6-18-14(13-17)4-7-19(18)24/h1-7,12-13H,8-11H2 | | Definition date: | 2015-01-13 | | Last modified: | 2016-01-15 | | Release date: | 2016-01-20 | | Identifier: | 5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one |
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 | | 41W | | Name: | (1R,3R)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol | | Formula: | C26 H44 O3 | | SMILES: | OC3CC(=C/C=C1/CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3 | | InChi: | InChI=1S/C26H44O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,5-8,11-17H2,1-4H3/b20-10-/t18-,21-,22-,23-,24+,26-/m1/s1 | | Definition date: | 2015-01-27 | | Last modified: | 2016-01-15 | | Release date: | 2016-01-20 | | Identifier: | (1R,3R,7Z,14beta,17alpha)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol |
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