| X2Y | Name: | 2,4-di-O-sulfo-alpha-L-fucopyranose | Formula: | C6 H12 O11 S2 | SMILES: | C1(C(C(C(C(O1)O)OS(O)(=O)=O)O)OS(O)(=O)=O)C | InChi: | InChI=1S/C6H12O11S2/c1-2-4(16-18(9,10)11)3(7)5(6(8)15-2)17-19(12,13)14/h2-8H,1H3,(H,9,10,11)(H,12,13,14)/t2-,3+,4+,5-,6+/m0/s1 | Synonyms: | 6-deoxy-2,4-di-O-sulfo-alpha-L-galactopyranose | Definition date: | 2020-11-23 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | 6-deoxy-2,4-di-O-sulfo-alpha-L-galactopyranose |
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| X34 | Name: | 4-O-sulfo-alpha-L-fucopyranose | Formula: | C6 H12 O8 S | SMILES: | C1(C(OS(O)(=O)=O)C(O)C(O)C(O)O1)C | InChi: | InChI=1S/C6H12O8S/c1-2-5(14-15(10,11)12)3(7)4(8)6(9)13-2/h2-9H,1H3,(H,10,11,12)/t2-,3-,4-,5+,6+/m0/s1 | Synonyms: | 6-deoxy-4-O-sulfo-alpha-L-galactopyranose | Definition date: | 2020-11-23 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | 6-deoxy-4-O-sulfo-alpha-L-galactopyranose |
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| LH9 | Name: | [(2~{S})-2,3-bis(oxidanyl)propyl] heptadec-9-enoate | Formula: | C20 H38 O4 | SMILES: | CCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO | InChi: | InChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h8-9,19,21-22H,2-7,10-18H2,1H3/t19-/m0/s1 | Definition date: | 2020-09-11 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | [(2~{S})-2,3-bis(oxidanyl)propyl] heptadec-9-enoate |
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| NEK | Name: | 3-[(~{E})-(4-hydroxyphenyl)methylideneamino]oxypropanoic acid | Formula: | C10 H11 N O4 | SMILES: | OC(=O)CCON=Cc1ccc(O)cc1 | InChi: | InChI=1S/C10H11NO4/c12-9-3-1-8(2-4-9)7-11-15-6-5-10(13)14/h1-4,7,12H,5-6H2,(H,13,14)/b11-7+ | Definition date: | 2019-11-26 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | 3-[(~{E})-(4-hydroxyphenyl)methylideneamino]oxypropanoic acid |
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| R9Q | Name: | 3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile | Formula: | C17 H14 N2 O2 | SMILES: | CN1C[CH](Oc2ccccc2C1=O)c3cccc(c3)C#N | InChi: | InChI=1S/C17H14N2O2/c1-19-11-16(13-6-4-5-12(9-13)10-18)21-15-8-3-2-7-14(15)17(19)20/h2-9,16H,11H2,1H3/t16-/m0/s1 | Definition date: | 2020-09-21 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | 3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile |
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| RQS | Name: | N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide | Formula: | C20 H16 N4 O | SMILES: | n1cnc(c2c1ncc2)c4ccc(CNC(=O)c3ccccc3)cc4 | InChi: | InChI=1S/C20H16N4O/c25-20(16-4-2-1-3-5-16)22-12-14-6-8-15(9-7-14)18-17-10-11-21-19(17)24-13-23-18/h1-11,13H,12H2,(H,22,25)(H,21,23,24) | Definition date: | 2020-02-24 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide |
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| RY8 | Name: | N-(2,3-dimethyl-5-sulfamoylphenyl)-4-(2-methylthiazol-4-yl)benzamide | Formula: | C19 H19 N3 O3 S2 | SMILES: | Cc1scc(n1)c2ccc(cc2)C(=O)Nc3cc(cc(C)c3C)[S](N)(=O)=O | InChi: | InChI=1S/C19H19N3O3S2/c1-11-8-16(27(20,24)25)9-17(12(11)2)22-19(23)15-6-4-14(5-7-15)18-10-26-13(3)21-18/h4-10H,1-3H3,(H,22,23)(H2,20,24,25) | Definition date: | 2020-11-02 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | ~{N}-(2,3-dimethyl-5-sulfamoyl-phenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide |
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| RYE | Name: | hydrolyzed ceftazidime | Formula: | C22 H25 N6 O8 S2 | SMILES: | CC(C)(ON=C(C(=O)N[CH]([CH]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)C(O)=O)c3csc(N)n3)C(O)=O | InChi: | InChI=1S/C22H24N6O8S2/c1-22(2,20(34)35)36-27-14(12-10-38-21(23)24-12)16(29)25-15(19(32)33)17-26-13(18(30)31)11(9-37-17)8-28-6-4-3-5-7-28/h3-7,10,15,17,26H,8-9H2,1-2H3,(H5-,23,24,25,29,30,31,32,33,34,35)/p+1/b27-14-/t15-,17+/m0/s1 | Synonyms: | (2R)-2-[(1R)-1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | Definition date: | 2020-11-03 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | (2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
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| S5M | Name: | 4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide | Formula: | C24 H24 N4 O | SMILES: | CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3ncnc4[nH]ccc34 | InChi: | InChI=1S/C24H24N4O/c1-24(2,3)19-10-8-18(9-11-19)23(29)26-14-16-4-6-17(7-5-16)21-20-12-13-25-22(20)28-15-27-21/h4-13,15H,14H2,1-3H3,(H,26,29)(H,25,27,28) | Definition date: | 2020-03-04 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | 4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide |
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| S9A | Name: | ~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide | Formula: | C23 H29 N7 O2 | SMILES: | CC(C)OC1CN(C1)C(=O)NCc2ccc(cc2C)c3ccnc(Nc4cnn(C)c4)n3 | InChi: | InChI=1S/C23H29N7O2/c1-15(2)32-20-13-30(14-20)23(31)25-10-18-6-5-17(9-16(18)3)21-7-8-24-22(28-21)27-19-11-26-29(4)12-19/h5-9,11-12,15,20H,10,13-14H2,1-4H3,(H,25,31)(H,24,27,28) | Definition date: | 2020-03-06 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | ~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide |
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| SZW | Name: | 3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile | Formula: | C19 H21 Cl N6 | SMILES: | CN([CH]1CCCN(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23 | InChi: | InChI=1S/C19H21ClN6/c1-25(14-4-2-8-26(11-14)9-3-7-21)19-17-15-6-5-13(20)10-16(15)24-18(17)22-12-23-19/h5-6,10,12,14H,2-4,8-9,11H2,1H3,(H,22,23,24)/t14-/m0/s1 | Definition date: | 2020-12-08 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | 3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile |
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| L2Z | Name: | ~{N}-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide | Formula: | C23 H27 N3 O6 S | SMILES: | COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CC5(COC5)C4 | InChi: | InChI=1S/C23H27N3O6S/c1-14-20-16(5-3-4-6-18(20)27)21(24-14)22(28)25-17-9-15(7-8-19(17)31-2)33(29,30)26-10-23(11-26)12-32-13-23/h7-9,24H,3-6,10-13H2,1-2H3,(H,25,28) | Definition date: | 2019-07-17 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | ~{N}-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide |
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| QOK | Name: | 7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione | Formula: | C11 H16 N4 O4 | SMILES: | COCCOCn1cnc2N(C)C(=O)N(C)C(=O)c12 | InChi: | InChI=1S/C11H16N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)7-19-5-4-18-3/h6H,4-5,7H2,1-3H3 | Definition date: | 2020-07-13 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | 7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione |
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| QSK | Name: | [(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methoxyphosphinic acid | Formula: | C10 H13 F3 N3 O7 P | SMILES: | NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[PH](O)=O)[CH](O)[CH]2OC(F)(F)F | InChi: | InChI=1S/C10H13F3N3O7P/c11-10(12,13)23-7-6(17)4(3-21-24(19)20)22-8(7)16-2-1-5(14)15-9(16)18/h1-2,4,6-8,17,24H,3H2,(H,19,20)(H2,14,15,18)/t4-,6-,7-,8-/m1/s1 | Definition date: | 2020-07-31 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | [(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methoxyphosphinic acid |
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| QSQ | Name: | [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methyl dihydrogen phosphite | Formula: | C11 H13 F3 N5 O6 P | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](COP(O)O)[CH](O)[CH]3OC(F)(F)F | InChi: | InChI=1S/C11H13F3N5O6P/c12-11(13,14)25-7-6(20)4(1-23-26(21)22)24-10(7)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-22H,1H2,(H2,15,16,17)/t4-,6-,7-,10-/m1/s1 | Definition date: | 2020-07-31 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methyl dihydrogen phosphite |
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| QTA | Name: | 3-(phenylsulfonyl)benzene-1-sulfonamide | Formula: | C12 H11 N O4 S2 | SMILES: | c1(cc(S(N)(=O)=O)ccc1)S(c2ccccc2)(=O)=O | InChi: | InChI=1S/C12H11NO4S2/c13-19(16,17)12-8-4-7-11(9-12)18(14,15)10-5-2-1-3-6-10/h1-9H,(H2,13,16,17) | Definition date: | 2019-12-18 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | 3-(phenylsulfonyl)benzene-1-sulfonamide |
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| SQ8 | Name: | 1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one | Formula: | C25 H23 Cl F N5 O3 | SMILES: | CNc1cc2N(C[CH]3OC[CH](N)CO3)C(=O)C(=Cc2cn1)c4ccc(cc4Cl)c5ncccc5F | InChi: | InChI=1S/C25H23ClFN5O3/c1-29-22-9-21-15(10-31-22)7-18(25(33)32(21)11-23-34-12-16(28)13-35-23)17-5-4-14(8-19(17)26)24-20(27)3-2-6-30-24/h2-10,16,23H,11-13,28H2,1H3,(H,29,31)/t16-,23- | Definition date: | 2020-11-30 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | 1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one |
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| SQB | Name: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one | Formula: | C26 H27 Cl N6 O4 | SMILES: | CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5OC | InChi: | InChI=1S/C26H27ClN6O4/c1-14-4-7-21(35-3)23(31-14)15-5-6-18(20(27)9-15)19-8-16-10-30-26(29-2)32-24(16)33(25(19)34)11-22-36-12-17(28)13-37-22/h4-10,17,22H,11-13,28H2,1-3H3,(H,29,30,32)/t17-,22- | Definition date: | 2020-11-30 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one |
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| SQE | Name: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[4-[6-[bis(fluoranyl)methyl]pyridin-2-yl]-2-chloranyl-phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one | Formula: | C25 H23 Cl F2 N6 O3 | SMILES: | CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(n5)C(F)F | InChi: | InChI=1S/C25H23ClF2N6O3/c1-30-25-31-9-14-7-17(24(35)34(23(14)33-25)10-21-36-11-15(29)12-37-21)16-6-5-13(8-18(16)26)19-3-2-4-20(32-19)22(27)28/h2-9,15,21-22H,10-12,29H2,1H3,(H,30,31,33)/t15-,21- | Definition date: | 2020-11-30 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[4-[6-[bis(fluoranyl)methyl]pyridin-2-yl]-2-chloranyl-phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one |
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| SQK | Name: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranyl-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one | Formula: | C25 H24 Cl F N6 O3 | SMILES: | CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5F | InChi: | InChI=1S/C25H24ClFN6O3/c1-13-3-6-20(27)22(31-13)14-4-5-17(19(26)8-14)18-7-15-9-30-25(29-2)32-23(15)33(24(18)34)10-21-35-11-16(28)12-36-21/h3-9,16,21H,10-12,28H2,1-2H3,(H,29,30,32)/t16-,21- | Definition date: | 2020-11-30 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranyl-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one |
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| SQQ | Name: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one | Formula: | C31 H29 Cl N6 O4 | SMILES: | COc1ccccc1Nc2ncc3C=C(C(=O)N(C[CH]4OC[CH](N)CO4)c3n2)c5ccc(cc5Cl)c6cccc(C)n6 | InChi: | InChI=1S/C31H29ClN6O4/c1-18-6-5-8-25(35-18)19-10-11-22(24(32)13-19)23-12-20-14-34-31(36-26-7-3-4-9-27(26)40-2)37-29(20)38(30(23)39)15-28-41-16-21(33)17-42-28/h3-14,21,28H,15-17,33H2,1-2H3,(H,34,36,37)/t21-,28- | Definition date: | 2020-11-30 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one |
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| ORW | Name: | 1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea | Formula: | C17 H27 N5 O2 | SMILES: | CC(C)C[CH](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C=N | InChi: | InChI=1S/C17H27N5O2/c1-13(2)10-15(16(23)22(4)21(3)12-18)20-17(24)19-11-14-8-6-5-7-9-14/h5-9,12-13,15,18H,10-11H2,1-4H3,(H2,19,20,24)/b18-12-/t15-/m0/s1 | Definition date: | 2020-04-01 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | 1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea |
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| U8G | Name: | (4-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-2,3-dihydro-1H-imidazol-2-yl)rhodium | Formula: | C14 H23 N3 O4 Rh | SMILES: | c1([Rh])n(C)c(c[n+]1C)CC(C(OC)=O)NC(OC(C)(C)C)=O | InChi: | InChI=1S/C14H23N3O4.Rh/c1-14(2,3)21-13(19)15-11(12(18)20-6)7-10-8-16(4)9-17(10)5 | Definition date: | 2020-05-04 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | (5-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-1H-imidazol-3-ium-2-yl)rhodium |
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| VXM | Name: | 4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione | Formula: | C15 H11 F N2 O3 | SMILES: | C1(NC(c2c1cccc2NCc3cc(F)ccc3O)=O)=O | InChi: | InChI=1S/C15H11FN2O3/c16-9-4-5-12(19)8(6-9)7-17-11-3-1-2-10-13(11)15(21)18-14(10)20/h1-6,17,19H,7H2,(H,18,20,21) | Definition date: | 2020-09-20 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | 4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione |
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| VXP | Name: | 4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione | Formula: | C15 H11 Cl N2 O3 | SMILES: | c1c(cc(O)cc1CNc3cccc2C(NC(=O)c23)=O)Cl | InChi: | InChI=1S/C15H11ClN2O3/c16-9-4-8(5-10(19)6-9)7-17-12-3-1-2-11-13(12)15(21)18-14(11)20/h1-6,17,19H,7H2,(H,18,20,21) | Definition date: | 2020-09-20 | Last modified: | 2020-12-11 | Release date: | 2020-12-16 | Identifier: | 4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione |
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