 | | SWT | | Name: | 6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one | | Formula: | C12 H10 N4 O S | | SMILES: | Cc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1 | | InChi: | InChI=1S/C12H10N4OS/c1-8-2-4-9(5-3-8)18-11-7-6-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17) | | Definition date: | 2020-12-02 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one |
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 | | SXQ | | Name: | 3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one | | Formula: | C11 H6 Cl2 N4 O S | | SMILES: | Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1Cl | | InChi: | InChI=1S/C11H6Cl2N4OS/c12-7-2-1-6(5-8(7)13)19-10-4-3-9-14-15-11(18)17(9)16-10/h1-5H,(H,15,18) | | Definition date: | 2020-12-03 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 6-(3,4-dichlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one |
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 | | T0B | | Name: | [(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone | | Formula: | C23 H27 N5 O4 | | SMILES: | COc1cc2nc(nc(N)c2cc1OC)N3CCN([CH]4CCCC[CH]34)C(=O)c5occc5 | | InChi: | InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17+/m0/s1 | | Definition date: | 2020-12-08 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | [(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone |
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 | | T1W | | Name: | [(2~{S})-2-methylpiperidin-1-yl]-morpholin-4-yl-methanone | | Formula: | C11 H20 N2 O2 | | SMILES: | C[CH]1CCCCN1C(=O)N2CCOCC2 | | InChi: | InChI=1S/C11H20N2O2/c1-10-4-2-3-5-13(10)11(14)12-6-8-15-9-7-12/h10H,2-9H2,1H3/t10-/m0/s1 | | Definition date: | 2020-12-13 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | [(2~{S})-2-methylpiperidin-1-yl]-morpholin-4-yl-methanone |
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 | | T1Z | | Name: | [1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol | | Formula: | C9 H7 Cl2 N3 O | | SMILES: | OCc1cn(nn1)c2ccc(Cl)c(Cl)c2 | | InChi: | InChI=1S/C9H7Cl2N3O/c10-8-2-1-7(3-9(8)11)14-4-6(5-15)12-13-14/h1-4,15H,5H2 | | Definition date: | 2020-12-13 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | [1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol |
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 | | T2E | | Name: | 5-azanyl-2-(pyridin-3-ylmethylamino)benzoic acid | | Formula: | C13 H13 N3 O2 | | SMILES: | Nc1ccc(NCc2cccnc2)c(c1)C(O)=O | | InChi: | InChI=1S/C13H13N3O2/c14-10-3-4-12(11(6-10)13(17)18)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18) | | Definition date: | 2020-12-13 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 5-azanyl-2-(pyridin-3-ylmethylamino)benzoic acid |
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 | | T52 | | Name: | N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide | | Formula: | C30 H39 N4 O8 S | | SMILES: | CCCOc1cc(OCCCC[NH3+])cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1 | | InChi: | InChI=1S/C30H38N4O8S/c1-6-12-40-20-14-21(41-13-8-7-11-31)16-22(15-20)42-28-19-26-25(33(2)30(35)34(26)3)18-24(28)32-43(36,37)23-9-10-27(38-4)29(17-23)39-5/h9-10,14-19,32H,6-8,11-13,31H2,1-5H3/p+1 | | Synonyms: | ~{N}-[6-[3-(4-azanylbutoxy)-5-propoxy-phenoxy]-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]-3,4-dimethoxy-benzenesulfonamide | | Definition date: | 2020-12-15 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]oxy-5-propoxy-phenoxy]butylazanium |
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 | | T7W | | Name: | (R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid | | Formula: | C20 H22 N6 O4 | | SMILES: | CC(C)(CC(O)=O)CC(=O)N1Cc2nc[nH]c2C[CH]1c3onc(n3)c4ccncc4 | | InChi: | InChI=1S/C20H22N6O4/c1-20(2,9-17(28)29)8-16(27)26-10-14-13(22-11-23-14)7-15(26)19-24-18(25-30-19)12-3-5-21-6-4-12/h3-6,11,15H,7-10H2,1-2H3,(H,22,23)(H,28,29)/t15-/m1/s1 | | Synonyms: | 3,3-dimethyl-5-oxidanylidene-5-[(6~{R})-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]pentanoic acid | | Definition date: | 2020-12-17 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 3,3-dimethyl-5-oxidanylidene-5-[(6~{R})-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]pentanoic acid |
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 | | T82 | | Name: | (S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium | | Formula: | C16 H15 Br Cl N3 O2 | | SMILES: | NC[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2cccc(Cl)c2 | | InChi: | InChI=1S/C16H15BrClN3O2/c17-14-6-10(4-5-15(14)22)9-20-21-16(23)13(8-19)11-2-1-3-12(18)7-11/h1-7,9,13,22H,8,19H2,(H,21,23)/b20-9+/t13-/m1/s1 | | Synonyms: | (2~{S})-3-azanyl-~{N}-[(~{E})-(3-bromanyl-4-oxidanyl-phenyl)methylideneamino]-2-(3-chlorophenyl)propanamide | | Definition date: | 2020-12-17 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | (2~{S})-3-azanyl-~{N}-[(~{E})-(3-bromanyl-4-oxidanyl-phenyl)methylideneamino]-2-(3-chlorophenyl)propanamide |
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 | | T9B | | Name: | (2S)-N-(4-Methoxybenzyl)tetrahydrofuran-2-carboxamide | | Formula: | C13 H17 N O3 | | SMILES: | COc1ccc(CNC(=O)[CH]2CCCO2)cc1 | | InChi: | InChI=1S/C13H17NO3/c1-16-11-6-4-10(5-7-11)9-14-13(15)12-3-2-8-17-12/h4-7,12H,2-3,8-9H2,1H3,(H,14,15)/t12-/m0/s1 | | Synonyms: | (2~{S})-~{N}-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide | | Definition date: | 2020-12-20 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | (2~{S})-~{N}-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide |
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 | | T9K | | Name: | methyl 2-(4-cyanophenoxy)ethanoate | | Formula: | C10 H9 N O3 | | SMILES: | COC(=O)COc1ccc(cc1)C#N | | InChi: | InChI=1S/C10H9NO3/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3 | | Synonyms: | methyl 2-(4-cyanophenoxy)acetate | | Definition date: | 2020-12-20 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | methyl 2-(4-cyanophenoxy)ethanoate |
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 | | T9W | | Name: | 2-[4-(2,5-Dioxopyrrolidin-1-yl)phenoxy]acetate | | Formula: | C12 H10 N O5 | | SMILES: | [O-]C(=O)COc1ccc(cc1)N2C(=O)CCC2=O | | InChi: | InChI=1S/C12H11NO5/c14-10-5-6-11(15)13(10)8-1-3-9(4-2-8)18-7-12(16)17/h1-4H,5-7H2,(H,16,17)/p-1 | | Synonyms: | 2-[4-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenoxy]ethanoic acid | | Definition date: | 2020-12-20 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 2-[4-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenoxy]ethanoate |
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 | | T9Z | | Name: | 2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol | | Formula: | C15 H18 N O2 | | SMILES: | Oc1c(C[NH+]2CCOCC2)ccc3ccccc13 | | InChi: | InChI=1S/C15H17NO2/c17-15-13(11-16-7-9-18-10-8-16)6-5-12-3-1-2-4-14(12)15/h1-6,17H,7-11H2/p+1 | | Definition date: | 2020-12-20 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol |
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 | | TE8 | | Name: | (2~{R})-2-(4-phenylphenoxy)propanoic acid | | Formula: | C15 H14 O3 | | SMILES: | C[CH](Oc1ccc(cc1)c2ccccc2)C(O)=O | | InChi: | InChI=1S/C15H14O3/c1-11(15(16)17)18-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11H,1H3,(H,16,17)/t11-/m1/s1 | | Definition date: | 2020-12-21 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | (2~{R})-2-(4-phenylphenoxy)propanoic acid |
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 | | TEH | | Name: | 4-(2-phenoxyethanoyl)piperazin-2-one | | Formula: | C12 H14 N2 O3 | | SMILES: | O=C1CN(CCN1)C(=O)COc2ccccc2 | | InChi: | InChI=1S/C12H14N2O3/c15-11-8-14(7-6-13-11)12(16)9-17-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,15) | | Definition date: | 2020-12-21 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 4-(2-phenoxyethanoyl)piperazin-2-one |
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 | | TEK | | Name: | ~{N}-(1-ethylbenzimidazol-2-yl)ethanamide | | Formula: | C11 H13 N3 O | | SMILES: | CCn1c(NC(C)=O)nc2ccccc12 | | InChi: | InChI=1S/C11H13N3O/c1-3-14-10-7-5-4-6-9(10)13-11(14)12-8(2)15/h4-7H,3H2,1-2H3,(H,12,13,15) | | Definition date: | 2020-12-21 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | ~{N}-(1-ethylbenzimidazol-2-yl)ethanamide |
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 | | GIT | | Name: | [1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate | | Formula: | C20 H20 N4 O3 | | SMILES: | O=C(C)Cn1nnc(c2ccccc2)c1COC(=O)NCc1ccccc1 | | InChi: | InChI=1S/C20H20N4O3/c1-15(25)13-24-18(19(22-23-24)17-10-6-3-7-11-17)14-27-20(26)21-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,21,26) | | Definition date: | 2022-01-01 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | [1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate |
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 | | U3K | | Name: | ~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine | | Formula: | C14 H17 N O | | SMILES: | CN(Cc1oc(C)cc1)Cc2ccccc2 | | InChi: | InChI=1S/C14H17NO/c1-12-8-9-14(16-12)11-15(2)10-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3 | | Definition date: | 2021-01-19 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | ~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine |
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 | | 9S5 | | Name: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone | | Formula: | C19 H24 N6 O2 | | SMILES: | CC(Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1 | | InChi: | InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m0/s1 | | Definition date: | 2021-10-26 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone |
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 | | 9SS | | Name: | (3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile | | Formula: | C18 H19 N7 O | | SMILES: | O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)N1CCCC(C#N)C1 | | InChi: | InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)/t13-/m0/s1 | | Definition date: | 2021-10-26 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | (3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile |
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 | | 9TC | | Name: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone | | Formula: | C18 H22 N6 O2 | | SMILES: | O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc1 | | InChi: | InChI=1S/C18H22N6O2/c25-16(24-6-1-18(13-24)2-7-26-8-3-18)14-9-21-17(22-10-14)23-12-15-11-19-4-5-20-15/h4-5,9-11H,1-3,6-8,12-13H2,(H,21,22,23) | | Definition date: | 2021-10-26 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone |
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 | | GX3 | | Name: | 6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one | | Formula: | C26 H30 Cl2 N6 O4 | | SMILES: | CNc1ncc2C=C(C(=O)N(CCCN3CCN(CC3)C(=O)C=C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl | | InChi: | InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31) | | Synonyms: | PRN1371 | | Definition date: | 2020-09-30 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one |
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 | | 5N0 | | Name: | 3-({3-[(3-{[4-({4-[(4-{[4-({(2R)-2-amino-4-[(1-methyl-4-{[1-methyl-4-({1-methyl-4-[(1-methyl-1H-imidazole-2-carbonyl)amino]-1H-imidazole-2-carbonyl}amino)-1H-pyrrole-2-carbonyl]amino}-1H-pyrrole-2-carbonyl)amino]butanoyl}amino)-1-methyl-1H-imidazole-2-carbonyl]amino}-1-methyl-1H-pyrrole-2-carbonyl)amino]-1-methyl-1H-pyrrole-2-carbonyl}amino)-1-methyl-1H-pyrrole-2-carbonyl]amino}propyl)(methyl)amino]propyl}carbamoyl)benzoic acid | | Formula: | C64 H75 N23 O12 | | SMILES: | O=C(O)c1cccc(c1)C(=O)NCCCN(C)CCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1nc(NC(=O)C(N)CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)cn1C | | InChi: | InChI=1S/C64H75N23O12/c1-79(20-11-16-67-54(88)36-13-10-14-37(23-36)64(98)99)21-12-17-68-56(90)44-24-38(29-81(44)3)70-58(92)46-26-40(31-83(46)5)72-60(94)48-28-41(32-85(48)7)73-62(96)52-75-49(34-86(52)8)77-55(89)43(65)15-18-69-57(91)45-25-39(30-82(45)4)71-59(93)47-27-42(33-84(47)6)74-63(97)53-76-50(35-87(53)9)78-61(95)51-66-19-22-80(51)2/h10,13-14,19,22-35,43H,11-12,15-18,20-21,65H2,1-9H3,(H,67,88)(H,68,90)(H,69,91)(H,70,92)(H,71,93)(H,72,94)(H,73,96)(H,74,97)(H,77,89)(H,78,95)(H,98,99)/t43-/m1/s1 | | Definition date: | 2021-07-21 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | 3-({3-[(3-{[4-({4-[(4-{[4-({(2R)-2-amino-4-[(1-methyl-4-{[1-methyl-4-({1-methyl-4-[(1-methyl-1H-imidazole-2-carbonyl)amino]-1H-imidazole-2-carbonyl}amino)-1H-pyrrole-2-carbonyl]amino}-1H-pyrrole-2-carbonyl)amino]butanoyl}amino)-1-methyl-1H-imidazole-2-carbonyl]amino}-1-methyl-1H-pyrrole-2-carbonyl)amino]-1-methyl-1H-pyrrole-2-carbonyl}amino)-1-methyl-1H-pyrrole-2-carbonyl]amino}propyl)(methyl)amino]propyl}carbamoyl)benzoic acid |
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 | | 6IU | | Name: | N-(2-acetamidoethyl)-2-nitro-ethanamide | | Formula: | C6 H11 N3 O4 | | SMILES: | CC(=O)NCCNC(=O)C[N+]([O-])=O | | InChi: | InChI=1S/C6H11N3O4/c1-5(10)7-2-3-8-6(11)4-9(12)13/h2-4H2,1H3,(H,7,10)(H,8,11) | | Definition date: | 2021-09-17 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | ~{N}-(2-acetamidoethyl)-2-nitro-ethanamide |
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 | | 2JI | | Name: | (5-ethyl-2-methyl-1H-indol-3-yl)acetic acid | | Formula: | C13 H15 N O2 | | SMILES: | O=C(O)Cc1c2cc(ccc2[NH]c1C)CC | | InChi: | InChI=1S/C13H15NO2/c1-3-9-4-5-12-11(6-9)10(7-13(15)16)8(2)14-12/h4-6,14H,3,7H2,1-2H3,(H,15,16) | | Definition date: | 2021-06-30 | | Last modified: | 2022-01-07 | | Release date: | 2022-01-12 | | Identifier: | (5-ethyl-2-methyl-1H-indol-3-yl)acetic acid |
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