 | | G61 | | Name: | tert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate | | Formula: | C34 H46 N2 O8 S | | SMILES: | O(C)c1ccc(cc1)S(=O)(=O)N(CC(C(Cc2cc(ccc2)c3cc(cc(c3)OC)OC)NC(=O)OC(C)(C)C)O)CC(C)C | | InChi: | InChI=1S/C34H46N2O8S/c1-23(2)21-36(45(39,40)30-14-12-27(41-6)13-15-30)22-32(37)31(35-33(38)44-34(3,4)5)17-24-10-9-11-25(16-24)26-18-28(42-7)20-29(19-26)43-8/h9-16,18-20,23,31-32,37H,17,21-22H2,1-8H3,(H,35,38)/t31-,32+/m0/s1 | | Definition date: | 2015-05-04 | | Last modified: | 2015-07-10 | | Release date: | 2015-07-15 | | Identifier: | tert-butyl [(2S,3R)-1-(3',5'-dimethoxybiphenyl-3-yl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate |
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 | | G64 | | Name: | N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide | | Formula: | C37 H46 N4 O7 S | | SMILES: | c4(ccc(S(=O)(N(CC(O)C(NC(=O)c1cc(C)cc(c1)C(=O)N(C)Cc2nc(oc2C)C)Cc3ccccc3)CC(C)C)=O)cc4)OC | | InChi: | InChI=1S/C37H46N4O7S/c1-24(2)21-41(49(45,46)32-15-13-31(47-7)14-16-32)23-35(42)33(19-28-11-9-8-10-12-28)39-36(43)29-17-25(3)18-30(20-29)37(44)40(6)22-34-26(4)48-27(5)38-34/h8-18,20,24,33,35,42H,19,21-23H2,1-7H3,(H,39,43)/t33-,35+/m0/s1 | | Definition date: | 2015-04-28 | | Last modified: | 2015-07-10 | | Release date: | 2015-07-15 | | Identifier: | N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide |
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 | | 5UC | | Name: | 5-chloropyrimidine-2,4(1H,3H)-dione | | Formula: | C4 H3 Cl N2 O2 | | SMILES: | ClC1=CNC(=O)NC1=O | | InChi: | InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) | | Definition date: | 2014-10-28 | | Last modified: | 2015-07-10 | | Release date: | 2015-07-15 | | Identifier: | 5-chloropyrimidine-2,4(1H,3H)-dione |
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 | | 4AJ | | Name: | 2,6-dichloro-4-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol | | Formula: | C14 H8 Cl2 N2 O3 | | SMILES: | Clc3c(O)c(Cl)cc(c1nnc(o1)c2cccc(O)c2)c3 | | InChi: | InChI=1S/C14H8Cl2N2O3/c15-10-5-8(6-11(16)12(10)20)14-18-17-13(21-14)7-2-1-3-9(19)4-7/h1-6,19-20H | | Definition date: | 2015-02-20 | | Last modified: | 2015-07-10 | | Release date: | 2015-07-15 | | Identifier: | 2,6-dichloro-4-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol |
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 | | 4B8 | | Name: | 2,6-dichloro-4-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol | | Formula: | C14 H8 Cl2 N2 O3 | | SMILES: | Clc3c(O)c(Cl)cc(c1nnc(o1)c2ccc(O)cc2)c3 | | InChi: | InChI=1S/C14H8Cl2N2O3/c15-10-5-8(6-11(16)12(10)20)14-18-17-13(21-14)7-1-3-9(19)4-2-7/h1-6,19-20H | | Definition date: | 2015-02-25 | | Last modified: | 2015-07-10 | | Release date: | 2015-07-15 | | Identifier: | 2,6-dichloro-4-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol |
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 | | 4DV | | Name: | 3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid | | Formula: | C34 H31 Cl F N O2 | | SMILES: | O=C(O)C(Cc5n(Cc1ccc(Cl)cc1)c2c(cc(cc2)c3ccc(c(c3)F)c4ccccc4C)c5C)(C)C | | InChi: | InChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39) | | Definition date: | 2015-03-04 | | Last modified: | 2015-07-10 | | Release date: | 2015-07-15 | | Identifier: | 3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid |
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 | | 4GJ | | Name: | 3-(pyridin-4-yldisulfanyl)-L-alanine | | Formula: | C8 H10 N2 O2 S2 | | SMILES: | n1ccc(SSCC(N)C(O)=O)cc1 | | InChi: | InChI=1S/C8H10N2O2S2/c9-7(8(11)12)5-13-14-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1 | | Definition date: | 2015-03-17 | | Last modified: | 2015-07-10 | | Release date: | 2015-07-15 | | Identifier: | 3-(pyridin-4-yldisulfanyl)-L-alanine |
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 | | N1P | | Name: | 1-nitropropane | | Formula: | C3 H7 N O2 | | SMILES: | [O-][N+](=O)CCC | | InChi: | InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3 | | Definition date: | 2014-06-10 | | Last modified: | 2015-07-02 | | Release date: | 2015-07-07 | | Identifier: | 1-nitropropane |
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 | | 40N | | Name: | 6-(2-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-8(5H)-one | | Formula: | C16 H10 F N O3 | | SMILES: | Fc4ccccc4C=3Nc2cc1OCOc1cc2C(=O)C=3 | | InChi: | InChI=1S/C16H10FNO3/c17-11-4-2-1-3-9(11)12-6-14(19)10-5-15-16(21-8-20-15)7-13(10)18-12/h1-7H,8H2,(H,18,19) | | Definition date: | 2015-01-05 | | Last modified: | 2015-07-02 | | Release date: | 2015-07-07 | | Identifier: | 6-(2-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-8(5H)-one |
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 | | 40V | | Name: | N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide | | Formula: | C28 H32 N4 O5 | | SMILES: | [O-][N+](=O)c1cc(c(O)c2ncccc12)C(=O)N(CCOC)CC5CCCN(C4Cc3ccccc3C4)C5 | | InChi: | InChI=1S/C28H32N4O5/c1-37-13-12-31(28(34)24-16-25(32(35)36)23-9-4-10-29-26(23)27(24)33)18-19-6-5-11-30(17-19)22-14-20-7-2-3-8-21(20)15-22/h2-4,7-10,16,19,22,33H,5-6,11-15,17-18H2,1H3/t19-/m1/s1 | | Definition date: | 2015-01-08 | | Last modified: | 2015-07-02 | | Release date: | 2015-07-07 | | Identifier: | N-{[(3R)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide |
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 | | 4U9 | | Name: | 5-[4-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine | | Formula: | C23 H11 Br Cl F4 N3 | | SMILES: | C(c3ncc(c2nc(c1c(Cl)cccc1F)nc2Br)cc3)#Cc4ccc(cc4)C(F)(F)F | | InChi: | InChI=1S/C23H11BrClF4N3/c24-21-20(31-22(32-21)19-17(25)2-1-3-18(19)26)14-7-11-16(30-12-14)10-6-13-4-8-15(9-5-13)23(27,28)29/h1-5,7-9,11-12H,(H,31,32) | | Definition date: | 2015-05-27 | | Last modified: | 2015-07-02 | | Release date: | 2015-07-07 | | Identifier: | 5-[4-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine |
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 | | 3QL | | Name: | N-[(1R,2S,3R,4R,5R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanamide | | Formula: | C16 H26 N2 O10 | | SMILES: | O=C(NC3C(O)C(O)C(OC3OC1C(O)C(NC(=O)C)C2OC1CO2)CO)C | | InChi: | InChI=1S/C16H26N2O10/c1-5(20)17-9-12(23)11(22)7(3-19)26-16(9)28-14-8-4-25-15(27-8)10(13(14)24)18-6(2)21/h7-16,19,22-24H,3-4H2,1-2H3,(H,17,20)(H,18,21)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+/m1/s1 | | Definition date: | 2014-10-08 | | Last modified: | 2015-07-02 | | Release date: | 2015-07-07 | | Identifier: | N-[(1R,2S,3R,4R,5R)-2-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3-hydroxy-6,8-dioxabicyclo[3.2.1]oct-4-yl]acetamide (non-preferred name) |
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 | | 3VS | | Name: | 4-(1H-imidazol-1-yl)benzamide | | Formula: | C10 H9 N3 O | | SMILES: | O=C(c1ccc(cc1)n2ccnc2)N | | InChi: | InChI=1S/C10H9N3O/c11-10(14)8-1-3-9(4-2-8)13-6-5-12-7-13/h1-7H,(H2,11,14) | | Definition date: | 2014-11-18 | | Last modified: | 2015-07-02 | | Release date: | 2015-07-07 | | Identifier: | 4-(1H-imidazol-1-yl)benzamide |
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 | | 3VW | | Name: | phenyl(piperidin-4-yl)methanone | | Formula: | C12 H15 N O | | SMILES: | O=C(c1ccccc1)C2CCNCC2 | | InChi: | InChI=1S/C12H15NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-5,11,13H,6-9H2 | | Definition date: | 2014-11-20 | | Last modified: | 2015-07-02 | | Release date: | 2015-07-07 | | Identifier: | phenyl(piperidin-4-yl)methanone |
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 | | 3VX | | Name: | N-(1-oxo-1H-inden-5-yl)acetamide | | Formula: | C11 H9 N O2 | | SMILES: | O=C(Nc1cc2c(cc1)C(=O)C=C2)C | | InChi: | InChI=1S/C11H9NO2/c1-7(13)12-9-3-4-10-8(6-9)2-5-11(10)14/h2-6H,1H3,(H,12,13) | | Definition date: | 2014-11-21 | | Last modified: | 2015-07-02 | | Release date: | 2015-07-07 | | Identifier: | N-(1-oxo-1H-inden-5-yl)acetamide |
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 | | 3W1 | | Name: | 1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine | | Formula: | C11 H12 Cl N3 | | SMILES: | Clc1cn(nc1)Cc2ccc(cc2)CN | | InChi: | InChI=1S/C11H12ClN3/c12-11-6-14-15(8-11)7-10-3-1-9(5-13)2-4-10/h1-4,6,8H,5,7,13H2 | | Definition date: | 2014-11-21 | | Last modified: | 2015-07-02 | | Release date: | 2015-07-07 | | Identifier: | 1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine |
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 | | 37Z | | Name: | sym-homospermidine | | Formula: | C8 H21 N3 | | SMILES: | NCCCCNCCCCN | | InChi: | InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2 | | Definition date: | 2014-07-02 | | Last modified: | 2015-07-02 | | Release date: | 2015-07-07 | | Identifier: | N-(4-aminobutyl)butane-1,4-diamine |
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 | | 3DN | | Name: | 3-(4-{[4-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-methylisoquinolin-1(2H)-one | | Formula: | C24 H29 N3 O | | SMILES: | O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCC(N(C)C)CC3)C | | InChi: | InChI=1S/C24H29N3O/c1-17-5-4-6-21-22(17)15-23(25-24(21)28)19-9-7-18(8-10-19)16-27-13-11-20(12-14-27)26(2)3/h4-10,15,20H,11-14,16H2,1-3H3,(H,25,28) | | Definition date: | 2014-07-29 | | Last modified: | 2015-07-02 | | Release date: | 2015-07-07 | | Identifier: | 3-(4-{[4-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-methylisoquinolin-1(2H)-one |
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 | | T40 | | Name: | 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one | | Formula: | C21 H23 N3 O | | SMILES: | O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCNCC3)C | | InChi: | InChI=1S/C21H23N3O/c1-15-3-2-4-18-19(15)13-20(23-21(18)25)17-7-5-16(6-8-17)14-24-11-9-22-10-12-24/h2-8,13,22H,9-12,14H2,1H3,(H,23,25) | | Definition date: | 2014-07-28 | | Last modified: | 2015-07-02 | | Release date: | 2015-07-07 | | Identifier: | 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one |
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 | | XZ8 | | Name: | 4-(1-acetyl-1H-indol-3-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one | | Formula: | C14 H13 N3 O2 | | SMILES: | O=C(n2cc(C=1C(=O)NNC=1C)c3ccccc23)C | | InChi: | InChI=1S/C14H13N3O2/c1-8-13(14(19)16-15-8)11-7-17(9(2)18)12-6-4-3-5-10(11)12/h3-7H,1-2H3,(H2,15,16,19) | | Definition date: | 2014-06-19 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 4-(1-acetyl-1H-indol-3-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one |
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 | | VD9 | | Name: | 4-(propylsulfanyl)benzenesulfonamide | | Formula: | C9 H13 N O2 S2 | | SMILES: | O=S(=O)(c1ccc(SCCC)cc1)N | | InChi: | InChI=1S/C9H13NO2S2/c1-2-7-13-8-3-5-9(6-4-8)14(10,11)12/h3-6H,2,7H2,1H3,(H2,10,11,12) | | Definition date: | 2014-11-10 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 4-(propylsulfanyl)benzenesulfonamide |
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 | | 775 | | Name: | 2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C17 H16 Cl N5 O | | SMILES: | CCCC=1Nc2n(C(C=1)=O)nc(c2C#N)NCc3ccc(Cl)cc3 | | InChi: | InChI=1S/C17H16ClN5O/c1-2-3-13-8-15(24)23-17(21-13)14(9-19)16(22-23)20-10-11-4-6-12(18)7-5-11/h4-8,21H,2-3,10H2,1H3,(H,20,22) | | Definition date: | 2015-06-08 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 2-[(4-chlorobenzyl)amino]-7-oxo-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | M6A | | 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 {2-[N'-(methylcarbamoyl)carbamimidamido]ethyl}carbamate | | Formula: | C33 H57 N5 O10 | | SMILES: | CNC(NC(=N)NCCNC(OC2C(C)C(OC(CC)C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C2C)OCC#C)(O)C)=O)=O)=O | | InChi: | InChI=1S/C33H57N5O10/c1-12-16-44-25-20(5)24(46-30(41)37-15-14-36-28(34)38-29(40)35-11)21(6)27(39)45-22(13-2)33(10,43)26-19(4)23(47-31(7,8)48-26)18(3)17-32(25,9)42/h1,18-26,42-43H,13-17H2,2-11H3,(H,37,41)(H4,34,35,36,38,40)/t18-,19+,20+,21-,22-,23+,24+,25-,26-,32-,33-/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 {2-[N'-(methylcarbamoyl)carbamimidamido]ethyl}carbamate (non-preferred name) |
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 | | M6B | | 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 {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate | | Formula: | C34 H59 N5 O10 | | SMILES: | CNC(NC(=N)NCCCNC(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)=O | | InChi: | InChI=1S/C34H59N5O10/c1-12-17-45-26-21(5)25(47-31(42)38-16-14-15-37-29(35)39-30(41)36-11)22(6)28(40)46-23(13-2)34(10,44)27-20(4)24(48-32(7,8)49-27)19(3)18-33(26,9)43/h1,19-27,43-44H,13-18H2,2-11H3,(H,38,42)(H4,35,36,37,39,41)/t19-,20+,21+,22-,23-,24+,25+,26-,27-,33-,34-/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 {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate (non-preferred name) |
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 | | M6E | | 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 {7-[N'-(methylcarbamoyl)carbamimidamido]heptyl}carbamate | | Formula: | C38 H67 N5 O10 | | SMILES: | CNC(N/C(NCCCCCCCNC(=O)OC2C(C(=O)OC(CC)C(O)(C)C1C(C)C(OC(O1)(C)C)C(C)CC(O)(C)C(C2C)OCC#C)C)=N)=O | | InChi: | InChI=1S/C38H67N5O10/c1-12-21-49-30-25(5)29(51-35(46)42-20-18-16-14-15-17-19-41-33(39)43-34(45)40-11)26(6)32(44)50-27(13-2)38(10,48)31-24(4)28(52-36(7,8)53-31)23(3)22-37(30,9)47/h1,23-31,47-48H,13-22H2,2-11H3,(H,42,46)(H4,39,40,41,43,45)/t23-,24+,25+,26-,27-,28+,29+,30-,31-,37-,38-/m1/s1 | | Definition date: | 2015-04-17 | | 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 {7-[N'-(methylcarbamoyl)carbamimidamido]heptyl}carbamate (non-preferred name) |
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