 | | M6F | | Name: | (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-6-(prop-2-yn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate | | Formula: | C31 H55 N5 O10 | | SMILES: | N(C(=O)OC1C(C(=O)OC(CC)C(C)(O)C(O)C(C(O)C(C)CC(C(C1C)OCC#C)(O)C)C)C)CCCNC(=N)NC(=O)NC | | InChi: | InChI=1S/C31H55N5O10/c1-10-15-44-25-19(5)23(46-29(41)35-14-12-13-34-27(32)36-28(40)33-9)20(6)26(39)45-21(11-2)31(8,43)24(38)18(4)22(37)17(3)16-30(25,7)42/h1,17-25,37-38,42-43H,11-16H2,2-9H3,(H,35,41)(H4,32,33,34,36,40)/t17-,18+,19+,20-,21-,22+,23+,24-,25-,30-,31-/m1/s1 | | Definition date: | 2015-04-17 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-6-(prop-2-yn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate (non-preferred name) |
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 | | M6G | | Name: | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {5-[N'-(methylcarbamoyl)carbamimidamido]pentyl}carbamate | | Formula: | C36 H63 N5 O10 | | SMILES: | C2(OC(C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C(C(C2C)OC(=O)NCCCCCNC(/NC(=O)NC)=N)C)OCC#C)(O)C)CC)=O | | InChi: | InChI=1S/C36H63N5O10/c1-12-19-47-28-23(5)27(49-33(44)40-18-16-14-15-17-39-31(37)41-32(43)38-11)24(6)30(42)48-25(13-2)36(10,46)29-22(4)26(50-34(7,8)51-29)21(3)20-35(28,9)45/h1,21-29,45-46H,13-20H2,2-11H3,(H,40,44)(H4,37,38,39,41,43)/t21-,22+,23+,24-,25-,26+,27+,28-,29-,35-,36-/m1/s1 | | Definition date: | 2015-04-16 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {5-[N'-(methylcarbamoyl)carbamimidamido]pentyl}carbamate (non-preferred name) |
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 | | M6V | | Name: | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {4-[N'-(methylcarbamoyl)carbamimidamido]butyl}carbamate | | Formula: | C35 H61 N5 O10 | | SMILES: | N(CCCCNC(=N)/NC(NC)=O)C(OC2C(C)C(OC(C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C2C)OCC#C)(O)C)CC)=O)=O | | InChi: | InChI=1S/C35H61N5O10/c1-12-18-46-27-22(5)26(48-32(43)39-17-15-14-16-38-30(36)40-31(42)37-11)23(6)29(41)47-24(13-2)35(10,45)28-21(4)25(49-33(7,8)50-28)20(3)19-34(27,9)44/h1,20-28,44-45H,13-19H2,2-11H3,(H,39,43)(H4,36,37,38,40,42)/t20-,21+,22+,23-,24-,25+,26+,27-,28-,34-,35-/m1/s1 | | Definition date: | 2015-04-16 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {4-[N'-(methylcarbamoyl)carbamimidamido]butyl}carbamate (non-preferred name) |
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 | | N6T | | Name: | 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]methyl}phosphoryl]-3,4-dihydrothymidine | | Formula: | C11 H20 N3 O12 P3 | | SMILES: | O=P(O)(O)NP(=O)(O)CP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O | | InChi: | InChI=1S/C11H20N3O12P3/c1-6-3-14(11(17)12-10(6)16)9-2-7(15)8(26-9)4-25-28(20,21)5-27(18,19)13-29(22,23)24/h3,7-9,15H,2,4-5H2,1H3,(H,20,21)(H,12,16,17)(H4,13,18,19,22,23,24)/t7-,8+,9+/m0/s1 | | Definition date: | 2014-11-13 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]methyl}phosphoryl]-3,4-dihydrothymidine |
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 | | 43O | | Name: | N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide | | Formula: | C14 H18 N2 O3 | | SMILES: | O=C(NCCc2c1cc(O)ccc1nc2C)COC | | InChi: | InChI=1S/C14H18N2O3/c1-9-11(5-6-15-14(18)8-19-2)12-7-10(17)3-4-13(12)16-9/h3-4,7,16-17H,5-6,8H2,1-2H3,(H,15,18) | | Definition date: | 2015-01-29 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide |
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 | | OP0 | | Name: | (2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide | | Formula: | C9 H18 N4 O7 S | | SMILES: | O=CN1C(C(=O)NOCCN)CCC(NOS(=O)(=O)O)C1 | | InChi: | InChI=1S/C9H18N4O7S/c10-3-4-19-12-9(15)8-2-1-7(5-13(8)6-14)11-20-21(16,17)18/h6-8,11H,1-5,10H2,(H,12,15)(H,16,17,18)/t7-,8+/m1/s1 | | Definition date: | 2014-12-09 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | (2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide |
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 | | 4RU | | Name: | 4-aminocinnoline-3-carboxamide | | Formula: | C9 H8 N4 O | | SMILES: | NC(c2nnc1ccccc1c2N)=O | | InChi: | InChI=1S/C9H8N4O/c10-7-5-3-1-2-4-6(5)12-13-8(7)9(11)14/h1-4H,(H2,10,12)(H2,11,14) | | Definition date: | 2015-05-15 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 4-aminocinnoline-3-carboxamide |
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 | | 4RV | | Name: | 4-amino-8-(4-methylpyridin-3-yl)cinnoline-3-carboxamide | | Formula: | C15 H13 N5 O | | SMILES: | c3ncc(c2c1c(c(N)c(C(=O)N)nn1)ccc2)c(C)c3 | | InChi: | InChI=1S/C15H13N5O/c1-8-5-6-18-7-11(8)9-3-2-4-10-12(16)14(15(17)21)20-19-13(9)10/h2-7H,1H3,(H2,16,19)(H2,17,21) | | Definition date: | 2015-05-15 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 4-amino-8-(4-methylpyridin-3-yl)cinnoline-3-carboxamide |
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 | | 4T3 | | Name: | 2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine | | Formula: | C17 H21 N7 S | | SMILES: | c23c(nc(N1CCC(CC1)N)nc2ccs3)Nc5cc(C4CC4)nn5 | | InChi: | InChI=1S/C17H21N7S/c18-11-3-6-24(7-4-11)17-19-12-5-8-25-15(12)16(21-17)20-14-9-13(22-23-14)10-1-2-10/h5,8-11H,1-4,6-7,18H2,(H2,19,20,21,22,23) | | Definition date: | 2015-05-21 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine |
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 | | 4T5 | | Name: | N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine | | Formula: | C17 H25 N7 | | SMILES: | n2c(NCC1CCC(N)CC1)nccc2Nc3cc(nn3)C4CC4 | | InChi: | InChI=1S/C17H25N7/c18-13-5-1-11(2-6-13)10-20-17-19-8-7-15(22-17)21-16-9-14(23-24-16)12-3-4-12/h7-9,11-13H,1-6,10,18H2,(H3,19,20,21,22,23,24)/t11-,13- | | Definition date: | 2015-05-21 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine |
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 | | 4T6 | | Name: | N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine | | Formula: | C18 H17 Cl N8 | | SMILES: | c21ncnc1ccc(c2Cl)CNc3nccc(n3)Nc5cc(C4CC4)nn5 | | InChi: | InChI=1S/C18H17ClN8/c19-16-11(3-4-12-17(16)23-9-22-12)8-21-18-20-6-5-14(25-18)24-15-7-13(26-27-15)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,22,23)(H3,20,21,24,25,26,27) | | Definition date: | 2015-05-21 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine |
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 | | 4VR | | Name: | 2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | | Formula: | C15 H16 Br N5 O | | SMILES: | CCCC3=CC(=O)n2nc(NCc1ccc(cc1)Br)nc2N3 | | InChi: | InChI=1S/C15H16BrN5O/c1-2-3-12-8-13(22)21-15(18-12)19-14(20-21)17-9-10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H2,17,18,19,20) | | Definition date: | 2015-06-08 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
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 | | 4VS | | Name: | 5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C10 H10 N4 O | | SMILES: | N#Cc1c2n(nc1C)C(=O)C=C(N2)CC | | InChi: | InChI=1S/C10H10N4O/c1-3-7-4-9(15)14-10(12-7)8(5-11)6(2)13-14/h4,12H,3H2,1-2H3 | | Definition date: | 2015-06-08 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | 4VT | | Name: | 5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C14 H10 N4 O | | SMILES: | O=C2C=C(Cc1ccccc1)Nc3n2ncc3C#N | | InChi: | InChI=1S/C14H10N4O/c15-8-11-9-16-18-13(19)7-12(17-14(11)18)6-10-4-2-1-3-5-10/h1-5,7,9,17H,6H2 | | Definition date: | 2015-06-08 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | 4W4 | | Name: | 5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C18 H17 Cl F N5 O | | SMILES: | CCCCC3=CC(=O)n2nc(NCc1ccc(cc1F)Cl)c(c2N3)C#N | | InChi: | InChI=1S/C18H17ClFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24) | | Definition date: | 2015-06-09 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | 4W6 | | Name: | 7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C16 H19 N5 O2 | | SMILES: | CCCC3=CC(=O)n2nc(CC(=O)N1CCCC1)c(c2N3)C#N | | InChi: | InChI=1S/C16H19N5O2/c1-2-5-11-8-15(23)21-16(18-11)12(10-17)13(19-21)9-14(22)20-6-3-4-7-20/h8,18H,2-7,9H2,1H3 | | Definition date: | 2015-06-09 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | 4Y8 | | Name: | 1-hydroxypropan-2-one | | Formula: | C3 H6 O2 | | SMILES: | O=C(C)CO | | InChi: | InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 | | Definition date: | 2015-03-05 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 1-hydroxypropan-2-one |
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 | | PX9 | | Name: | Pramocaine | | Formula: | C17 H27 N O3 | | SMILES: | O(c2ccc(OCCCN1CCOCC1)cc2)CCCC | | InChi: | InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 | | Definition date: | 2015-02-06 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 4-[3-(4-butoxyphenoxy)propyl]morpholine |
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 | | C6T | | Name: | 2'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]amino}phosphoryl]-3,4-dihydrothymidine | | Formula: | C11 H20 N3 O12 P3 | | SMILES: | O=P(O)(O)CP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O | | InChi: | InChI=1S/C11H20N3O12P3/c1-6-3-14(11(17)12-10(6)16)9-2-7(15)8(26-9)4-25-29(23,24)13-27(18,19)5-28(20,21)22/h3,7-9,15H,2,4-5H2,1H3,(H,12,16,17)(H2,20,21,22)(H3,13,18,19,23,24)/t7-,8+,9+/m0/s1 | | Definition date: | 2014-11-13 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 2'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]amino}phosphoryl]-3,4-dihydrothymidine |
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 | | 3JX | | Name: | 4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid | | Formula: | C33 H29 N3 O5 | | SMILES: | [O-][N+](=O)c1ccc(cc1)C(NC(=O)c2cc3c(cc2)n(c(c3C)C)Cc5ccc(c4ccccc4C(=O)O)cc5)C | | InChi: | InChI=1S/C33H29N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)/t21-/m0/s1 | | Definition date: | 2014-08-28 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid |
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 | | 3K2 | | Name: | 4'-[(2,3-dimethyl-5-{[(1R)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid | | Formula: | C33 H29 N3 O5 | | SMILES: | [O-][N+](=O)c1ccc(cc1)C(NC(=O)c2cc3c(cc2)n(c(c3C)C)Cc5ccc(c4ccccc4C(=O)O)cc5)C | | InChi: | InChI=1S/C33H29N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)/t21-/m1/s1 | | Definition date: | 2014-08-28 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 4'-[(2,3-dimethyl-5-{[(1R)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid |
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 | | 3TV | | Name: | 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide | | Formula: | C9 H9 F4 N O2 S2 | | SMILES: | O=S(=O)(c1c(F)c(F)c(SCCC)c(F)c1F)N | | InChi: | InChI=1S/C9H9F4NO2S2/c1-2-3-17-8-4(10)6(12)9(18(14,15)16)7(13)5(8)11/h2-3H2,1H3,(H2,14,15,16) | | Definition date: | 2014-10-24 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide |
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 | | 3UF | | Name: | 4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide | | Formula: | C8 H11 N O3 S2 | | SMILES: | O=S(=O)(c1ccc(SCCO)cc1)N | | InChi: | InChI=1S/C8H11NO3S2/c9-14(11,12)8-3-1-7(2-4-8)13-6-5-10/h1-4,10H,5-6H2,(H2,9,11,12) | | Definition date: | 2014-11-03 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide |
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 | | 3UG | | Name: | 2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide | | Formula: | C11 H12 F4 N2 O2 S | | SMILES: | O=S(=O)(N)c1c(F)c(F)c(c(F)c1F)N2CCCCC2 | | InChi: | InChI=1S/C11H12F4N2O2S/c12-6-8(14)11(20(16,18)19)9(15)7(13)10(6)17-4-2-1-3-5-17/h1-5H2,(H2,16,18,19) | | Definition date: | 2014-11-03 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide |
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 | | 3UQ | | Name: | [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene]ruthenium(1+) | | Formula: | C15 H13 Ru | | SMILES: | [Ru+]%11674389%10%116c%12c8c9c%10c%11%13c6%12cccc%13 | | InChi: | InChI=1S/C10H8.C5H5.Ru/c1-2-6-10-8-4-3-7-9(10)5-1 | | Definition date: | 2014-11-05 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene]ruthenium(1+) |
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