 | | E9N | | Name: | (2~{R})-2-(phenylmethylsulfanyl)butanedioic acid | | Formula: | C11 H12 O4 S | | SMILES: | OC(=O)C[CH](SCc1ccccc1)C(O)=O | | InChi: | InChI=1S/C11H12O4S/c12-10(13)6-9(11(14)15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1 | | Definition date: | 2018-03-07 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | (2~{R})-2-(phenylmethylsulfanyl)butanedioic acid |
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 | | EJP | | Name: | (3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile | | Formula: | C24 H20 Cl N5 O3 | | SMILES: | N#Cc2ccc1N(C(C(COc1c2)N3C(c5c(CC3)c(n(Cc4ccccc4)n5)Cl)=O)=O)C | | InChi: | InChI=1S/C24H20ClN5O3/c1-28-18-8-7-16(12-26)11-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1 | | Definition date: | 2018-01-14 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | (3S)-3-(2-benzyl-3-chloro-7-oxo-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carbonitrile |
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 | | EJY | | Name: | 2-benzyl-5-nitro-1H-benzimidazole | | Formula: | C14 H11 N3 O2 | | SMILES: | c1(cc2c(cc1)nc(n2)Cc3ccccc3)[N+](=O)[O-] | | InChi: | InChI=1S/C14H11N3O2/c18-17(19)11-6-7-12-13(9-11)16-14(15-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16) | | Definition date: | 2018-01-16 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | 2-benzyl-5-nitro-1H-benzimidazole |
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 | | EKG | | Name: | (2R)-2,3-dihydroxypropyl hexadecanoate | | Formula: | C19 H38 O4 | | SMILES: | CCCCCCCCCCCCCCCC(=O)OCC(CO)O | | InChi: | InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m1/s1 | | Definition date: | 2018-01-17 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | (2R)-2,3-dihydroxypropyl hexadecanoate |
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 | | D3H | | Name: | ~{N}-(4-aminophenyl)-2-azanyl-ethanamide | | Formula: | C8 H11 N3 O | | SMILES: | NCC(=O)Nc1ccc(N)cc1 | | InChi: | InChI=1S/C8H11N3O/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5,9-10H2,(H,11,12) | | Definition date: | 2017-12-16 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | ~{N}-(4-aminophenyl)-2-azanyl-ethanamide |
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 | | DE5 | | Name: | 2-azanyl-~{N}-(1,3-thiazol-2-yl)ethanamide | | Formula: | C5 H7 N3 O S | | SMILES: | NCC(=O)Nc1sccn1 | | InChi: | InChI=1S/C5H7N3OS/c6-3-4(9)8-5-7-1-2-10-5/h1-2H,3,6H2,(H,7,8,9) | | Definition date: | 2018-01-15 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | 2-azanyl-~{N}-(1,3-thiazol-2-yl)ethanamide |
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 | | DEW | | Name: | 2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone | | Formula: | C9 H12 N2 O S | | SMILES: | NCC(=O)N1CCc2sccc2C1 | | InChi: | InChI=1S/C9H12N2OS/c10-5-9(12)11-3-1-8-7(6-11)2-4-13-8/h2,4H,1,3,5-6,10H2 | | Definition date: | 2018-01-16 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | 2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone |
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 | | F3D | | Name: | 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide | | Formula: | C31 H36 N4 O2 | | SMILES: | C(/C(c1ccccc1)=C(/c2ccc(cc2)OCCNCCCC(N(C)C)=O)c3ccc4nncc4c3)C | | InChi: | InChI=1S/C31H36N4O2/c1-4-28(23-9-6-5-7-10-23)31(25-14-17-29-26(21-25)22-33-34-29)24-12-15-27(16-13-24)37-20-19-32-18-8-11-30(36)35(2)3/h5-7,9-10,12-17,21-22,32H,4,8,11,18-20H2,1-3H3,(H,33,34)/b31-28+ | | Definition date: | 2018-02-26 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide |
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 | | F7D | | Name: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one | | Formula: | C19 H15 F2 N5 O2 | | SMILES: | c12N(CC#C)C(=O)C(C)N(CC#C)c1nc(nc2)Nc3cc(F)c(O)c(c3)F | | InChi: | InChI=1S/C19H15F2N5O2/c1-4-6-25-11(3)18(28)26(7-5-2)15-10-22-19(24-17(15)25)23-12-8-13(20)16(27)14(21)9-12/h1-2,8-11,27H,6-7H2,3H3,(H,22,23,24)/t11-/m1/s1 | | Definition date: | 2018-03-08 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one |
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 | | DLK | | Name: | 2-{1-[(2-Methoxyphenyl)amino]ethylidene}-5-phenyl-1,3-cyclohexanedione | | Formula: | C21 H21 N O3 | | SMILES: | COc1ccccc1N[C](C)=[C]2C(=O)C[CH](CC2=O)c3ccccc3 | | InChi: | InChI=1S/C21H21NO3/c1-14(22-17-10-6-7-11-20(17)25-2)21-18(23)12-16(13-19(21)24)15-8-4-3-5-9-15/h3-11,16,22H,12-13H2,1-2H3/b21-14-/t16-/m0/s1 | | Definition date: | 2018-01-24 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | 2-[1-[(2-methoxyphenyl)amino]ethylidene]-5-phenyl-cyclohexane-1,3-dione |
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 | | G63 | | Name: | mannose-alpha-1,3-2-aminodeoxymannojirimycin | | Formula: | C6 H14 N2 O3 | | SMILES: | N[CH]1CN[CH](CO)[CH](O)[CH]1O | | InChi: | InChI=1S/C6H14N2O3/c7-3-1-8-4(2-9)6(11)5(3)10/h3-6,8-11H,1-2,7H2/t3-,4-,5-,6-/m1/s1 | | Definition date: | 2017-12-15 | | Last modified: | 2018-03-16 | | Release date: | 2018-03-21 | | Identifier: | (2~{R},3~{R},4~{R},5~{R})-5-azanyl-2-(hydroxymethyl)piperidine-3,4-diol |
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 | | 6MZ | | Name: | N6-METHYLADENOSINE-5'-MONOPHOSPHATE | | Formula: | C11 H16 N5 O7 P | | SMILES: | c1nc2c(c(n1)NC)ncn2C3OC(COP(O)(=O)O)C(C3O)O | | InChi: | InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1 | | Definition date: | 2007-03-21 | | Last modified: | 2018-03-14 | | Identifier: | N-methyladenosine 5'-(dihydrogen phosphate) |
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 | | SMT | | Name: | 2'-[(METHYLTHIO)ETHYLOXY]-THYMIDINE-5'-MONOPHOSPHATE | | Formula: | C13 H21 N2 O9 P S | | SMILES: | P(=O)(O)(O)OCC1OC(C(C1O)OCCSC)N2C(=O)NC(=O)C(C)=C2 | | InChi: | InChI=1S/C13H21N2O9PS/c1-7-5-15(13(18)14-11(7)17)12-10(22-3-4-26-2)9(16)8(24-12)6-23-25(19,20)21/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1 | | Definition date: | 2002-09-10 | | Last modified: | 2018-03-14 | | Identifier: | 5-methyl-2'-O-[2-(methylsulfanyl)ethyl]uridine 5'-(dihydrogen phosphate) |
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 | | T38 | | Name: | 2'-O-ETHOXYMETHYLENE THYMIDINE 5'-MONOPHOSPHATE | | Formula: | C13 H21 N2 O10 P | | SMILES: | P(=O)(O)(O)OCC1OC(C(C1O)OCOCC)N2C(=O)NC(=O)C(C)=C2 | | InChi: | InChI=1S/C13H21N2O10P/c1-3-22-6-23-10-9(16)8(5-24-26(19,20)21)25-12(10)15-4-7(2)11(17)14-13(15)18/h4,8-10,12,16H,3,5-6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1 | | Definition date: | 1998-07-29 | | Last modified: | 2018-03-14 | | Identifier: | 2'-O-(ethoxymethyl)-5-methyluridine 5'-(dihydrogen phosphate) |
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 | | T41 | | Name: | 1-(2-O-METHYL-BETA-D-ARABINOFURANOSYL)THYMIDINE 5'-MONOPHOSPHATE | | Formula: | C11 H17 N2 O9 P | | SMILES: | N1(C(NC(C(C)=C1)=O)=O)C2C(OC)C(C(O2)COP(=O)(O)O)O | | InChi: | InChI=1S/C11H17N2O9P/c1-5-3-13(11(16)12-9(5)15)10-8(20-2)7(14)6(22-10)4-21-23(17,18)19/h3,6-8,10,14H,4H2,1-2H3,(H,12,15,16)(H2,17,18,19)/t6-,7-,8+,10-/m1/s1 | | Definition date: | 1995-10-15 | | Last modified: | 2018-03-14 | | Identifier: | 5-methyl-1-(2-O-methyl-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione |
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 | | JTY | | Name: | 5-(phenylsulfonylamino)-1,3-thiazole-4-carboxylic acid | | Formula: | C10 H8 N2 O4 S2 | | SMILES: | OC(=O)c1ncsc1N[S](=O)(=O)c2ccccc2 | | InChi: | InChI=1S/C10H8N2O4S2/c13-10(14)8-9(17-6-11-8)12-18(15,16)7-4-2-1-3-5-7/h1-6,12H,(H,13,14) | | Definition date: | 2017-01-24 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | 5-(phenylsulfonylamino)-1,3-thiazole-4-carboxylic acid |
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 | | 9YZ | | Name: | methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate | | Formula: | C13 H16 N2 O3 | | SMILES: | CCC(=O)N1CCN(C(=O)OC)c2ccccc12 | | InChi: | InChI=1S/C13H16N2O3/c1-3-12(16)14-8-9-15(13(17)18-2)11-7-5-4-6-10(11)14/h4-7H,3,8-9H2,1-2H3 | | Definition date: | 2017-08-05 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate |
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 | | B6G | | Name: | (2S)-2-amino-3-methylbutanoyl (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl hydrogen (S)-phosphate | | Formula: | C14 H21 N6 O8 P | | SMILES: | C1(OC(C(C1O)O)OP(OC(=O)C(C(C)C)N)(O)=O)n2c3c(nc2)c(ncn3)N | | InChi: | InChI=1S/C14H21N6O8P/c1-5(2)6(15)13(23)27-29(24,25)28-14-9(22)8(21)12(26-14)20-4-19-7-10(16)17-3-18-11(7)20/h3-6,8-9,12,14,21-22H,15H2,1-2H3,(H,24,25)(H2,16,17,18)/t6-,8+,9-,12+,14-/m0/s1 | | Definition date: | 2017-08-01 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | (2S)-2-amino-3-methylbutanoyl (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl hydrogen (S)-phosphate |
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 | | BJB | | Name: | 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid | | Formula: | C19 H15 Cl N2 O4 S2 | | SMILES: | OC(=O)CCCc1cc2cc(Cl)ccc2n1[S](=O)(=O)c3ccc4ncsc4c3 | | InChi: | InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24) | | Definition date: | 2017-10-06 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloranyl-indol-2-yl]butanoic acid |
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 | | CVA | | Name: | 2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide | | Formula: | C33 H40 N4 O5 | | SMILES: | COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35 | | InChi: | InChI=1S/C33H40N4O5/c1-42-29-17-16-24(20-28(29)22-12-14-23(15-13-22)32(40)35-21-30(39)34-18-19-38)31-26-10-6-7-11-27(26)33(41)37(36-31)25-8-4-2-3-5-9-25/h6-7,12-17,20,25-27,38H,2-5,8-11,18-19,21H2,1H3,(H,34,39)(H,35,40)/t26-,27+/m0/s1 | | Definition date: | 2016-06-09 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | 4-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-hydroxyethylamino)-2-oxidanylidene-ethyl]benzamide |
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 | | CVL | | Name: | 5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one | | Formula: | C26 H32 N6 O4 | | SMILES: | COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(C)C)C(=O)C4(C)C | | InChi: | InChI=1S/C26H32N6O4/c1-17(2)32-25(33)26(3,4)23(29-32)19-10-13-21(34-5)22(16-19)36-15-7-6-14-35-20-11-8-18(9-12-20)24-27-30-31-28-24/h8-13,16-17H,6-7,14-15H2,1-5H3,(H,27,28,30,31) | | Definition date: | 2016-06-13 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | 5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one |
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 | | 8TE | | Name: | p-Methylphosphonatocalix[4]arene | | Formula: | C32 H36 O16 P4 | | SMILES: | Oc1c2Cc3cc(C[P](O)(O)=O)cc(Cc4cc(C[P](O)(O)=O)cc(Cc5cc(C[P](O)(O)=O)cc(Cc1cc(C[P](O)(O)=O)c2)c5O)c4O)c3O | | InChi: | InChI=1S/C32H36O16P4/c33-29-21-1-17(13-49(37,38)39)2-22(29)10-24-5-19(15-51(43,44)45)6-27(31(24)35)12-28-8-20(16-52(46,47)48)7-26(32(28)36)11-25-4-18(14-50(40,41)42)3-23(9-21)30(25)34/h1-8,33-36H,9-16H2,(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48) | | Definition date: | 2017-03-07 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 |
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 | | 8VM | | Name: | 5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene-2-carboxamide | | Formula: | C25 H35 N5 O3 S | | SMILES: | C(c2c(cc(C(c1ccc(c(c1)C)OCC(C(C)(C)C)O)(CC)CC)s2)C)(Nc3nnnn3)=O | | InChi: | InChI=1S/C25H35N5O3S/c1-8-25(9-2,17-10-11-18(15(3)12-17)33-14-19(31)24(5,6)7)20-13-16(4)21(34-20)22(32)26-23-27-29-30-28-23/h10-13,19,31H,8-9,14H2,1-7H3,(H2,26,27,28,29,30,32)/t19-/m1/s1 | | Definition date: | 2017-03-07 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | 5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene-2-carboxamide |
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 | | 8Z4 | | Name: | (4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1- | | Formula: | C29 H33 N3 O4 | | SMILES: | COc1ccc(cc1c2ccc(cc2)C(=O)N3CC[CH](O)C3)C4=NN(C(C)C)C(=O)[CH]5CC=CC[CH]45 | | InChi: | InChI=1S/C29H33N3O4/c1-18(2)32-29(35)24-7-5-4-6-23(24)27(30-32)21-12-13-26(36-3)25(16-21)19-8-10-20(11-9-19)28(34)31-15-14-22(33)17-31/h4-5,8-13,16,18,22-24,33H,6-7,14-15,17H2,1-3H3/t22-,23+,24-/m1/s1 | | Definition date: | 2016-06-06 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | (4aS,8aR)-4-[4-methoxy-3-[4-[(3R)-3-oxidanylpyrrolidin-1-yl]carbonylphenyl]phenyl]-2-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-one |
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 | | 8ZV | | Name: | 2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate | | Formula: | C28 H38 N2 O9 S | | SMILES: | C(CNC(c1cc(cc(OCCOC)c1)OCCOC)=O)OC(C2CCCCN2S(Cc3ccccc3)(=O)=O)=O | | InChi: | InChI=1S/C28H38N2O9S/c1-35-14-16-37-24-18-23(19-25(20-24)38-17-15-36-2)27(31)29-11-13-39-28(32)26-10-6-7-12-30(26)40(33,34)21-22-8-4-3-5-9-22/h3-5,8-9,18-20,26H,6-7,10-17,21H2,1-2H3,(H,29,31)/t26-/m0/s1 | | Definition date: | 2017-03-23 | | Last modified: | 2018-03-09 | | Release date: | 2018-03-14 | | Identifier: | 2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate |
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