| | KUY | | | Name: | 5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide | | Formula: | C20 H23 F2 N7 O S | | SMILES: | n3(c(c(NC(c2nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(CCC4)N)C | | InChi: | InChI=1S/C20H23F2N7OS/c1-28-20(29-8-3-4-11(23)7-9-29)14(10-25-28)26-18(30)16-17(24)31-19(27-16)15-12(21)5-2-6-13(15)22/h2,5-6,10-11H,3-4,7-9,23-24H2,1H3,(H,26,30)/t11-/m0/s1 | | Definition date: | 2019-01-17 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | 5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide |
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| | KVB | | | Name: | 2-[4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]ethanoic acid | | Formula: | C32 H24 F3 N O3 | | SMILES: | OC(=O)Cc1ccc(COc2cccc(c2)c3c(Cc4ccccc4)cnc5c3cccc5C(F)(F)F)cc1 | | InChi: | InChI=1S/C32H24F3NO3/c33-32(34,35)28-11-5-10-27-30(25(19-36-31(27)28)16-21-6-2-1-3-7-21)24-8-4-9-26(18-24)39-20-23-14-12-22(13-15-23)17-29(37)38/h1-15,18-19H,16-17,20H2,(H,37,38) | | Definition date: | 2019-06-29 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | 2-[4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]ethanoic acid |
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| | KVK | | | Name: | 6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3~{H}-1,2-thiazol-4-yl]amino]butyl]pyridine-2-sulfonamide | | Formula: | C21 H28 N4 O5 S2 | | SMILES: | CC(C)N1[CH](O)C(=C(c2ccccc2)[S]1(=O)=O)NCCCCc3cccc(n3)[S](N)(=O)=O | | InChi: | InChI=1S/C21H28N4O5S2/c1-15(2)25-21(26)19(20(32(25,29)30)16-9-4-3-5-10-16)23-14-7-6-11-17-12-8-13-18(24-17)31(22,27)28/h3-5,8-10,12-13,15,21,23,26H,6-7,11,14H2,1-2H3,(H2,22,27,28)/t21-/m0/s1 | | Definition date: | 2019-06-29 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | 6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3~{H}-1,2-thiazol-4-yl]amino]butyl]pyridine-2-sulfonamide |
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| | KVM | | | Name: | [(3S)-1-hydroxy-2,5-dioxopyrrolidin-3-yl]phosphonic acid | | Formula: | C4 H6 N O6 P | | SMILES: | OP(O)(=O)C1CC(N(O)C1=O)=O | | InChi: | InChI=1S/C4H6NO6P/c6-3-1-2(12(9,10)11)4(7)5(3)8/h2,8H,1H2,(H2,9,10,11)/t2-/m0/s1 | | Definition date: | 2019-01-18 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | [(3S)-1-hydroxy-2,5-dioxopyrrolidin-3-yl]phosphonic acid |
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| | L5B | | | Name: | 6-(2,4-dichlorophenyl)-5-[4-[(3~{S})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{H}-benzo[7]annulene-2-carboxylic acid | | Formula: | C31 H30 Cl2 F N O3 | | SMILES: | OC(=O)c1ccc2c(CCCC(=C2c3ccc(O[CH]4CCN(CCCF)C4)cc3)c5ccc(Cl)cc5Cl)c1 | | InChi: | InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1 | | Definition date: | 2019-07-22 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | 6-(2,4-dichlorophenyl)-5-[4-[(3~{S})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{H}-benzo[7]annulene-2-carboxylic acid |
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| | L68 | | | Name: | 2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-prop-1-enyl]-4-(1-methylpyrazol-4-yl)benzoic acid | | Formula: | C23 H16 F2 N4 O3 | | SMILES: | Cn1cc(cn1)c2ccc(C(O)=O)c(C=CC(=O)c3c(F)cc(cc3F)c4c[nH]nc4)c2 | | InChi: | InChI=1S/C23H16F2N4O3/c1-29-12-17(11-28-29)13-2-4-18(23(31)32)14(6-13)3-5-21(30)22-19(24)7-15(8-20(22)25)16-9-26-27-10-16/h2-12H,1H3,(H,26,27)(H,31,32)/b5-3+ | | Definition date: | 2019-07-23 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | 2-[3-[2,6-bis(fluoranyl)-4-(1~{H}-pyrazol-4-yl)phenyl]-3-oxidanylidene-prop-1-enyl]-4-(1-methylpyrazol-4-yl)benzoic acid |
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| | L6B | | | Name: | methyl 4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-3-enoate | | Formula: | C15 H18 N2 O4 | | SMILES: | COC(=O)CC=CNC(=O)C1=CC2=C(CCCC2)NC1=O | | InChi: | InChI=1S/C15H18N2O4/c1-21-13(18)7-4-8-16-14(19)11-9-10-5-2-3-6-12(10)17-15(11)20/h4,8-9H,2-3,5-7H2,1H3,(H,16,19)(H,17,20)/b8-4+ | | Definition date: | 2019-07-23 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | methyl 4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-3-enoate |
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| | L6E | | | Name: | [2-(methylamino)-2-oxidanylidene-ethyl] (~{E})-4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-2-enoate | | Formula: | C17 H21 N3 O5 | | SMILES: | CNC(=O)COC(=O)C=CCNC(=O)C1=CC2=C(CCCC2)NC1=O | | InChi: | InChI=1S/C17H21N3O5/c1-18-14(21)10-25-15(22)7-4-8-19-16(23)12-9-11-5-2-3-6-13(11)20-17(12)24/h4,7,9H,2-3,5-6,8,10H2,1H3,(H,18,21)(H,19,23)(H,20,24)/b7-4+ | | Definition date: | 2019-07-23 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | [2-(methylamino)-2-oxidanylidene-ethyl] (~{E})-4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-2-enoate |
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| | L6H | | | Name: | [2-[3-(cyclooct-4-en-1-yloxycarbonylamino)propylamino]-2-oxidanylidene-ethyl] (~{E})-4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-2-enoate | | Formula: | C28 H38 N4 O7 | | SMILES: | O=C(COC(=O)C=CCNC(=O)C1=CC2=C(CCCC2)NC1=O)NCCCNC(=O)O[CH]3CCCC=CCC3 | | InChi: | InChI=1S/C28H38N4O7/c33-24(29-16-9-17-31-28(37)39-21-11-4-2-1-3-5-12-21)19-38-25(34)14-8-15-30-26(35)22-18-20-10-6-7-13-23(20)32-27(22)36/h1-2,8,14,18,21H,3-7,9-13,15-17,19H2,(H,29,33)(H,30,35)(H,31,37)(H,32,36)/b2-1?,14-8+/t21-/m1/s1 | | Definition date: | 2019-07-23 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | [2-[3-(cyclooct-4-en-1-yloxycarbonylamino)propylamino]-2-oxidanylidene-ethyl] (~{E})-4-[(2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinolin-3-yl)carbonylamino]but-2-enoate |
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| | M55 | | | Name: | Benzyl D-glucuronoate | | Formula: | C13 H16 O7 | | SMILES: | O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(=O)OCc2ccccc2 | | InChi: | InChI=1S/C13H16O7/c14-8-9(15)11(20-12(17)10(8)16)13(18)19-6-7-4-2-1-3-5-7/h1-5,8-12,14-17H,6H2/t8-,9-,10+,11-,12-/m0/s1 | | Definition date: | 2019-10-03 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | (phenylmethyl) (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxane-2-carboxylate |
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| | MVE | | | Name: | cyclopropyl-[4-[6-[5-(4-ethoxy-1-propan-2-yl-piperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone | | Formula: | C30 H40 N6 O2 | | SMILES: | CCOC1(CCN(CC1)C(C)C)c2ccc(nc2)c3cn4nccc(N5CCN(CC5)C(=O)C6CC6)c4c3 | | InChi: | InChI=1S/C30H40N6O2/c1-4-38-30(10-13-33(14-11-30)22(2)3)25-7-8-26(31-20-25)24-19-28-27(9-12-32-36(28)21-24)34-15-17-35(18-16-34)29(37)23-5-6-23/h7-9,12,19-23H,4-6,10-11,13-18H2,1-3H3 | | Definition date: | 2019-10-24 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | cyclopropyl-[4-[6-[5-(4-ethoxy-1-propan-2-yl-piperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone |
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| | NJV | | | Name: | 5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide | | Formula: | C24 H24 F N7 O | | SMILES: | c3(cc(c(n2cc(C1CC1)nc2)cc3C(Nc4nc(ccc4)c5n(cnn5)C(C)C)=O)C)F | | InChi: | InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) | | Synonyms: | Selonsertib, GS-4997 | | Definition date: | 2019-05-15 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | 5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide |
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| | NKJ | | | Name: | (19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one | | Formula: | C19 H19 N5 O2 | | SMILES: | c3cc4NC(=O)c1ccccc1OCCCC(C)n2c(nnc2)c(c3)n4 | | InChi: | InChI=1S/C19H19N5O2/c1-13-6-5-11-26-16-9-3-2-7-14(16)19(25)22-17-10-4-8-15(21-17)18-23-20-12-24(13)18/h2-4,7-10,12-13H,5-6,11H2,1H3,(H,21,22,25)/t13-/m0/s1 | | Definition date: | 2019-05-16 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | (19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one |
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| | OVM | | | Name: | 3-methoxybenzoic acid | | Formula: | C8 H8 O3 | | SMILES: | C(O)(c1cccc(c1)OC)=O | | InChi: | InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) | | Definition date: | 2019-07-09 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | 3-methoxybenzoic acid |
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| | OVP | | | Name: | 3-(methylsulfanyl)benzoic acid | | Formula: | C8 H8 O2 S | | SMILES: | CSc1cccc(c1)C(O)=O | | InChi: | InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) | | Definition date: | 2019-07-09 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | 3-(methylsulfanyl)benzoic acid |
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| | OVV | | | Name: | 3-methylbenzoic acid | | Formula: | C8 H8 O2 | | SMILES: | Cc1cccc(c1)C(O)=O | | InChi: | InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) | | Definition date: | 2019-07-10 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | 3-methylbenzoic acid |
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| | OW4 | | | Name: | 3-(methylamino)benzoic acid | | Formula: | C8 H9 N O2 | | SMILES: | CNc1cccc(c1)C(O)=O | | InChi: | InChI=1S/C8H9NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11) | | Definition date: | 2019-07-11 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | 3-(methylamino)benzoic acid |
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| | OW7 | | | Name: | 3-ethoxybenzoic acid | | Formula: | C9 H10 O3 | | SMILES: | C(c1cccc(c1)OCC)(O)=O | | InChi: | InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11) | | Definition date: | 2019-07-11 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | 3-ethoxybenzoic acid |
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| | OWA | | | Name: | methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate | | Formula: | C8 H13 N O3 | | SMILES: | C1(N(C)CC(CC(OC)=O)C1)=O | | InChi: | InChI=1S/C8H13NO3/c1-9-5-6(3-7(9)10)4-8(11)12-2/h6H,3-5H2,1-2H3/t6-/m1/s1 | | Definition date: | 2019-07-11 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate |
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| | OZP | | | Name: | 9-(5-{[(3S)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)propyl]amino}-5-deoxy-alpha-D-ribofuranosyl)-9H-purin-6-amine | | Formula: | C24 H32 N8 O6 | | SMILES: | c12c(ncnc1n(cn2)C4C(C(C(CN(CCC(N)C(O)=O)CCCc3cccc(c3)C(N)=O)O4)O)O)N | | InChi: | InChI=1S/C24H32N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,2,4,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23-/m0/s1 | | Definition date: | 2019-07-22 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | 9-(5-{[(3S)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)propyl]amino}-5-deoxy-alpha-D-ribofuranosyl)-9H-purin-6-amine |
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| | P0V | | | Name: | 9-(5-{[(3R)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)prop-2-yn-1-yl]amino}-5-deoxy-alpha-D-lyxofuranosyl)-9H-purin-6-amine | | Formula: | C24 H28 N8 O6 | | SMILES: | c1c(cccc1C#CCN(CC4C(C(C(n3c2ncnc(c2nc3)N)O4)O)O)CCC(N)C(O)=O)C(N)=O | | InChi: | InChI=1S/C24H28N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16-,18+,19+,23+/m1/s1 | | Definition date: | 2019-07-22 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | 9-(5-{[(3R)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)prop-2-yn-1-yl]amino}-5-deoxy-alpha-D-lyxofuranosyl)-9H-purin-6-amine |
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| | Q3S | | | Name: | (2R,3S)-2,3-diaminobutanoic acid | | Formula: | C4 H10 N2 O2 | | SMILES: | NC(C(O)=O)C(C)N | | InChi: | InChI=1S/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/t2-,3+/m0/s1 | | Definition date: | 2019-09-16 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | (2R,3S)-2,3-diaminobutanoic acid |
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| | QLN | | | Name: | 3-[2-[(~{E})-2-(4-ethynylphenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid | | Formula: | C25 H16 N2 O3 | | SMILES: | OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2C=Cc4ccc(cc4)C#C | | InChi: | InChI=1S/C25H16N2O3/c1-2-17-10-12-18(13-11-17)14-15-23-26-22-9-4-3-8-21(22)24(28)27(23)20-7-5-6-19(16-20)25(29)30/h1,3-16H,(H,29,30)/b15-14+ | | Definition date: | 2018-12-18 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | 3-[2-[(~{E})-2-(4-ethynylphenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid |
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| | R2R | | | Name: | ruthenium(6+) azanide pentaamino(oxido)ruthenium (1/4/2) | | Formula: | H28 N14 O2 Ru3 | | SMILES: | N[Ru](N)(N)(N)(O[Ru](N)(N)(N)(N)N)O[Ru](N)(N)(N)(N)N | | InChi: | InChI=1S/14H2N.2O.3Ru/h14*1H2 | | Definition date: | 2019-10-02 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | ruthenium(6+) azanide pentaamino(oxido)ruthenium (1/4/2) |
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| | UZ0 | | | Name: | 2'-azido-2'-deoxyuridine | | Formula: | C9 H11 N5 O5 | | SMILES: | N1(C=CC(NC1=O)=O)C2OC(C(C2N=[N+]=[N-])O)CO | | InChi: | InChI=1S/C9H11N5O5/c10-13-12-6-7(17)4(3-15)19-8(6)14-2-1-5(16)11-9(14)18/h1-2,4,6-8,15,17H,3H2,(H,11,16,18)/t4-,6-,7-,8-/m1/s1 | | Definition date: | 2019-01-21 | | Last modified: | 2019-11-22 | | Release date: | 2019-11-27 | | Identifier: | 2'-azido-2'-deoxyuridine |
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