 | | WOA | | Name: | (3S)-3-(methylamino)-1-phenylpiperidin-2-one | | Formula: | C12 H16 N2 O | | SMILES: | c2(N1CCCC(NC)C1=O)ccccc2 | | InChi: | InChI=1S/C12H16N2O/c1-13-11-8-5-9-14(12(11)15)10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3/t11-/m0/s1 | | Definition date: | 2020-10-30 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | (3S)-3-(methylamino)-1-phenylpiperidin-2-one |
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 | | WOD | | Name: | 3-cyclopropyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole | | Formula: | C9 H13 N3 O | | SMILES: | C1C(CNC1)c3onc(C2CC2)n3 | | InChi: | InChI=1S/C9H13N3O/c1-2-6(1)8-11-9(13-12-8)7-3-4-10-5-7/h6-7,10H,1-5H2/t7-/m1/s1 | | Definition date: | 2020-10-30 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | 3-cyclopropyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole |
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 | | WOJ | | Name: | (3S,4R)-3-methyl-1-(methylsulfonyl)piperidin-4-amine | | Formula: | C7 H16 N2 O2 S | | SMILES: | CC1CN(CCC1N)S(C)(=O)=O | | InChi: | InChI=1S/C7H16N2O2S/c1-6-5-9(12(2,10)11)4-3-7(6)8/h6-7H,3-5,8H2,1-2H3/t6-,7+/m0/s1 | | Definition date: | 2020-10-30 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | (3S,4R)-3-methyl-1-(methylsulfonyl)piperidin-4-amine |
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 | | WP4 | | Name: | (3R)-N-benzylpyrrolidin-3-amine | | Formula: | C11 H16 N2 | | SMILES: | c1cc(ccc1)CNC2CCNC2 | | InChi: | InChI=1S/C11H16N2/c1-2-4-10(5-3-1)8-13-11-6-7-12-9-11/h1-5,11-13H,6-9H2/t11-/m1/s1 | | Definition date: | 2020-11-02 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | (3R)-N-benzylpyrrolidin-3-amine |
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 | | NQD | | Name: | (2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid | | Formula: | C27 H38 O4 | | SMILES: | C(CC(=CCCC2(C)CCc1cc(cc(c1O2)C)O)C)[C@H]=C(C)CCC=C(/C(=O)O)C | | InChi: | InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13-/t27-/m1/s1 | | Synonyms: | garcinoic acid | | Definition date: | 2019-05-23 | | Last modified: | 2020-11-06 | | Release date: | 2020-04-01 | | Identifier: | (2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid |
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 | | WQD | | Name: | UDP-4-deoxy-4-formamido-beta-L-arabinopyranose | | Formula: | C15 H23 N3 O16 P2 | | SMILES: | C(OP(OP(O)(=O)OC1C(O)C(O)C(NC=O)CO1)(=O)O)C3C(C(O)C(N2C=CC(NC2=O)=O)O3)O | | InChi: | InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1 | | Synonyms: | [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{S})-5-formamido-3,4-bis(oxidanyl)oxan-2-yl] hydrogen phosphate | | Definition date: | 2020-11-04 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5S)-5-(formylamino)-3,4-dihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name) |
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 | | UA7 | | Name: | Brodifacoum | | Formula: | C31 H23 Br O3 | | SMILES: | C4C(c2ccc(c1ccc(cc1)Br)cc2)Cc3ccccc3C4C=5C(Oc6c(C=5O)cccc6)=O | | InChi: | InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2/t23-,27-/m1/s1 | | Synonyms: | 3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one | | Definition date: | 2020-05-06 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | 3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one |
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 | | QR2 | | Name: | 5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one | | Formula: | C9 H4 Cl F3 N2 O2 | | SMILES: | FC(F)(F)c1cc(ccc1Cl)C2=NNC(=O)O2 | | InChi: | InChI=1S/C9H4ClF3N2O2/c10-6-2-1-4(3-5(6)9(11,12)13)7-14-15-8(16)17-7/h1-3H,(H,15,16) | | Definition date: | 2020-07-24 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | 5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one |
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 | | N47 | | Name: | N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine | | Formula: | C20 H29 N5 O2 | | SMILES: | N(c3nc(Nc2cc(OCCCN1CCCC1)c(OC)cc2)nc(C)c3)C | | InChi: | InChI=1S/C20H29N5O2/c1-15-13-19(21-2)24-20(22-15)23-16-7-8-17(26-3)18(14-16)27-12-6-11-25-9-4-5-10-25/h7-8,13-14H,4-6,9-12H2,1-3H3,(H2,21,22,23,24) | | Definition date: | 2019-05-02 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine |
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 | | C5F | | Name: | 2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid | | Formula: | C13 H14 Cl2 O3 | | SMILES: | C1(C(Cl)(C1)Cl)c2ccc(cc2)OC(C(=O)O)(C)C | | InChi: | InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)/t10-/m0/s1 | | Definition date: | 2019-01-23 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | 2-{4-[(1S)-2,2-dichlorocyclopropyl]phenoxy}-2-methylpropanoic acid |
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 | | CD0 | | Name: | 2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol | | Formula: | C21 H32 O2 | | SMILES: | c1(c(c(O)cc(c1)CCCCC)C2C(CCC(C2)C)/C(C)=C)O | | InChi: | InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h12-13,15,17-18,22-23H,2,5-11H2,1,3-4H3/t15-,17-,18+/m0/s1 | | Definition date: | 2018-05-09 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | 2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol |
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 | | EA6 | | Name: | 1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine | | Formula: | C14 H19 Cl F N5 O2 | | SMILES: | CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(F)cc2Cl | | InChi: | InChI=1S/C14H19ClFN5O2/c1-14(2)20-12(17)19-13(18)21(14)23-7-3-6-22-11-5-4-9(16)8-10(11)15/h4-5,8H,3,6-7H2,1-2H3,(H4,17,18,19,20) | | Definition date: | 2019-11-28 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | 1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine |
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 | | H3U | | Name: | 8-(3-(3-aminobenzamido)-4-methylbenzamido)naphthalene-1,3,5-trisulfonic acid | | Formula: | C25 H21 N3 O11 S3 | | SMILES: | Cc1ccc(cc1NC(=O)c2cccc(N)c2)C(=O)Nc3ccc(c4cc(cc(c34)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O | | InChi: | InChI=1S/C25H21N3O11S3/c1-13-5-6-15(10-20(13)28-24(29)14-3-2-4-16(26)9-14)25(30)27-19-7-8-21(41(34,35)36)18-11-17(40(31,32)33)12-22(23(18)19)42(37,38)39/h2-12H,26H2,1H3,(H,27,30)(H,28,29)(H,31,32,33)(H,34,35,36)(H,37,38,39) | | Definition date: | 2020-11-02 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | 8-[[3-[(3-aminophenyl)carbonylamino]-4-methyl-phenyl]carbonylamino]naphthalene-1,3,5-trisulfonic acid |
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 | | K7M | | Name: | (2R)-N-hydroxy-1-phenylpropan-2-amine | | Formula: | C9 H13 N O | | SMILES: | c1ccccc1CC(C)NO | | InChi: | InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3/t8-/m1/s1 | | Synonyms: | N-(1-phenylpropan-2-yl)hydroxylamine | | Definition date: | 2018-11-06 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | (2R)-N-hydroxy-1-phenylpropan-2-amine |
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 | | E0O | | Name: | 2-(4-chloranylphenoxy)-2-methyl-propanoic acid | | Formula: | C10 H11 Cl O3 | | SMILES: | CC(C)(Oc1ccc(Cl)cc1)C(O)=O | | InChi: | InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13) | | Definition date: | 2019-09-30 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | 2-(4-chloranylphenoxy)-2-methyl-propanoic acid |
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 | | EWR | | Name: | (2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid | | Formula: | C25 H29 N O4 S | | SMILES: | CCO[CH](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O | | InChi: | InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1 | | Definition date: | 2020-02-13 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | (2~{S})-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid |
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 | | EX0 | | Name: | 2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine | | Formula: | C26 H29 F N8 O | | SMILES: | CCOc1nc(N)c2nc(n(Cc3ccc(CN4C[CH]5C[CH]4CN5C)cc3)c2n1)c6cncc(F)c6 | | InChi: | InChI=1S/C26H29FN8O/c1-3-36-26-31-23(28)22-25(32-26)35(24(30-22)18-8-19(27)11-29-10-18)13-17-6-4-16(5-7-17)12-34-15-20-9-21(34)14-33(20)2/h4-8,10-11,20-21H,3,9,12-15H2,1-2H3,(H2,28,31,32)/t20-,21-/m0/s1 | | Definition date: | 2020-02-13 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | 2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1~{S},4~{S})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine |
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 | | EX3 | | Name: | 2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine | | Formula: | C27 H30 F N7 O | | SMILES: | CCOc1nc(C)c2nc(n(Cc3ccc(CN4C[CH]5C[CH]4CN5C)cc3)c2n1)c6cncc(F)c6 | | InChi: | InChI=1S/C27H30FN7O/c1-4-36-27-30-17(2)24-26(32-27)35(25(31-24)20-9-21(28)12-29-11-20)14-19-7-5-18(6-8-19)13-34-16-22-10-23(34)15-33(22)3/h5-9,11-12,22-23H,4,10,13-16H2,1-3H3/t22-,23-/m0/s1 | | Definition date: | 2020-02-13 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | 2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1~{S},4~{S})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine |
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 | | F5A | | Name: | 2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid | | Formula: | C17 H15 Cl O4 | | SMILES: | C(C(=O)O)(C)(C)Oc1ccc(cc1)C(c2ccc(cc2)Cl)=O | | InChi: | InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) | | Definition date: | 2019-01-23 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | 2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid |
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 | | F80 | | Name: | N2-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-N4,6-dimethyl-pyrimidine-2,4-diamine | | Formula: | C19 H25 N5 O | | SMILES: | CNc1cc(C)nc(Nc2ccc(OC)c(c2)C3=CCNCCC3)n1 | | InChi: | InChI=1S/C19H25N5O/c1-13-11-18(20-2)24-19(22-13)23-15-6-7-17(25-3)16(12-15)14-5-4-9-21-10-8-14/h6-8,11-12,21H,4-5,9-10H2,1-3H3,(H2,20,22,23,24) | | Definition date: | 2020-04-08 | | Last modified: | 2020-11-06 | | Release date: | 2020-11-11 | | Identifier: | ~{N}2-[4-methoxy-3-(2,3,4,7-tetrahydro-1~{H}-azepin-5-yl)phenyl]-~{N}4,6-dimethyl-pyrimidine-2,4-diamine |
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 | | GB9 | | Name: | N-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide | | Formula: | C12 H8 Cl F N2 O | | SMILES: | Fc1ccc(cc1)C(=O)Nc2ccc(Cl)nc2 | | InChi: | InChI=1S/C12H8ClFN2O/c13-11-6-5-10(7-15-11)16-12(17)8-1-3-9(14)4-2-8/h1-7H,(H,16,17) | | Synonyms: | ztz240 | | Definition date: | 2020-08-17 | | Last modified: | 2020-11-05 | | Release date: | 2020-09-16 | | Identifier: | ~{N}-(6-chloranylpyridin-3-yl)-4-fluoranyl-benzamide |
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 | | WFY | | Name: | 4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide | | Formula: | C15 H18 Cl F N4 O | | SMILES: | Clc1cc(C(=O)N)nc2c1c(C)cn2C(C)C3(CNCC3)F | | InChi: | InChI=1S/C15H18ClFN4O/c1-8-6-21(9(2)15(17)3-4-19-7-15)14-12(8)10(16)5-11(20-14)13(18)22/h5-6,9,19H,3-4,7H2,1-2H3,(H2,18,22)/t9-,15-/m0/s1 | | Definition date: | 2020-10-27 | | Last modified: | 2020-10-30 | | Release date: | 2020-11-04 | | Identifier: | 4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide |
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 | | VGV | | Name: | N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide | | Formula: | C9 H14 N4 O3 S2 | | SMILES: | C2CC(C(=O)Nc1nnc(S(N)(=O)=O)s1)CCC2 | | InChi: | InChI=1S/C9H14N4O3S2/c10-18(15,16)9-13-12-8(17-9)11-7(14)6-4-2-1-3-5-6/h6H,1-5H2,(H2,10,15,16)(H,11,12,14) | | Definition date: | 2020-08-10 | | Last modified: | 2020-10-30 | | Release date: | 2020-11-04 | | Identifier: | N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide |
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 | | ROY | | Name: | 3,4-dichloro-2-cyclopropyl-1-[(piperidin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide | | Formula: | C17 H20 Cl2 N4 O | | SMILES: | C1C(C1)c2n(c3c(c2Cl)c(Cl)cc(n3)C(=O)N)CC4CCNCC4 | | InChi: | InChI=1S/C17H20Cl2N4O/c18-11-7-12(16(20)24)22-17-13(11)14(19)15(10-1-2-10)23(17)8-9-3-5-21-6-4-9/h7,9-10,21H,1-6,8H2,(H2,20,24) | | Definition date: | 2020-02-18 | | Last modified: | 2020-10-30 | | Release date: | 2020-11-04 | | Identifier: | 3,4-dichloro-2-cyclopropyl-1-[(piperidin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide |
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 | | SWS | | Name: | 7-(azetidin-1-yl)-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide | | Formula: | C21 H28 N4 O2 | | SMILES: | CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c2cnc3cc(ncc3c2)N4CCC4 | | InChi: | InChI=1S/C21H28N4O2/c1-21(2,27)16-4-6-17(7-5-16)24-20(26)15-10-14-12-23-19(25-8-3-9-25)11-18(14)22-13-15/h10-13,16-17,27H,3-9H2,1-2H3,(H,24,26)/t16-,17- | | Definition date: | 2020-03-13 | | Last modified: | 2020-10-30 | | Release date: | 2020-11-04 | | Identifier: | 7-(azetidin-1-yl)-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide |
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