| X0K | Name: | [(2~{S})-2-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propyl] dihydrogen phosphite | Formula: | C28 H23 O5 P | SMILES: | O[CH](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2c3c45)COP(O)O | InChi: | InChI=1S/C28H23O5P/c29-25(18-33-34(30)31)17-32-16-20-6-4-19(5-7-20)8-9-21-10-11-24-13-12-22-2-1-3-23-14-15-26(21)28(24)27(22)23/h1-7,10-15,25,29-31H,16-18H2/t25-/m0/s1 | Definition date: | 2023-05-26 | Last modified: | 2024-01-12 | Release date: | 2024-01-17 | Identifier: | [(2~{S})-2-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propyl] dihydrogen phosphite |
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| X59 | Name: | 4-[6-[(2-methoxy-5-propan-2-yloxy-phenyl)amino]pyrazin-2-yl]benzoic acid | Formula: | C21 H21 N3 O4 | SMILES: | COc1ccc(OC(C)C)cc1Nc2cncc(n2)c3ccc(cc3)C(O)=O | InChi: | InChI=1S/C21H21N3O4/c1-13(2)28-16-8-9-19(27-3)17(10-16)23-20-12-22-11-18(24-20)14-4-6-15(7-5-14)21(25)26/h4-13H,1-3H3,(H,23,24)(H,25,26) | Definition date: | 2023-10-23 | Last modified: | 2024-01-12 | Release date: | 2024-01-17 | Identifier: | 4-[6-[(2-methoxy-5-propan-2-yloxy-phenyl)amino]pyrazin-2-yl]benzoic acid |
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| X5E | Name: | 4-[6-(6-propan-2-yloxyindol-1-yl)pyrazin-2-yl]benzoic acid | Formula: | C22 H19 N3 O3 | SMILES: | CC(C)Oc1ccc2ccn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1 | InChi: | InChI=1S/C22H19N3O3/c1-14(2)28-18-8-7-16-9-10-25(20(16)11-18)21-13-23-12-19(24-21)15-3-5-17(6-4-15)22(26)27/h3-14H,1-2H3,(H,26,27) | Definition date: | 2023-10-23 | Last modified: | 2024-01-12 | Release date: | 2024-01-17 | Identifier: | 4-[6-(6-propan-2-yloxyindol-1-yl)pyrazin-2-yl]benzoic acid |
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| 8H2 | Name: | [(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphinous acid | Formula: | | SMILES: | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)[SeH])O3 | InChi: | InChI=1S/C10H14N5O5PSe/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(20-6)2-19-21(18)22/h3-6,16,18,22H,1-2H2,(H3,11,13,14,17)/t4-,5+,6+,21-/m0/s1 | Definition date: | 2023-03-28 | Last modified: | 2024-01-11 | Release date: | 2024-01-10 | Identifier: | [(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphinous acid |
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| 7S8 | Name: | [(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphinous acid | Formula: | C10 H14 N5 O5 P Se | SMILES: | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)[SeH])O3 | InChi: | InChI=1S/C10H14N5O5PSe/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(20-6)2-19-21(18)22/h3-6,16,18,22H,1-2H2,(H3,11,13,14,17)/t4-,5+,6+,21+/m0/s1 | Definition date: | 2023-03-09 | Last modified: | 2024-01-11 | Release date: | 2024-01-10 | Identifier: | [(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphinous acid |
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| 5F0 | Name: | (3~{S})-3-azanyl-4-methoxy-4-oxidanylidene-butanoic acid | Formula: | C5 H9 N O4 | SMILES: | COC(=O)[CH](N)CC(O)=O | InChi: | InChI=1S/C5H9NO4/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-/m0/s1 | Synonyms: | 1-methyl isoaspartic acid | Definition date: | 2021-07-09 | Last modified: | 2024-01-10 | Release date: | 2022-06-15 | Identifier: | (3~{S})-3-azanyl-4-methoxy-4-oxidanylidene-butanoic acid |
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| YHU | Name: | ~{N}-propan-2-yl-1~{H}-imidazole-4-carboxamide | Formula: | C7 H11 N3 O | SMILES: | CC(C)NC(=O)c1c[nH]cn1 | InChi: | InChI=1S/C7H11N3O/c1-5(2)10-7(11)6-3-8-4-9-6/h3-5H,1-2H3,(H,8,9)(H,10,11) | Definition date: | 2023-06-19 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | ~{N}-propan-2-yl-1~{H}-imidazole-4-carboxamide |
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| YIF | Name: | 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol | Formula: | C17 H21 N O3 | SMILES: | OC(c1ccc(O)cc1)C(C)NCCc1ccc(O)cc1 | InChi: | InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1 | Definition date: | 2023-06-19 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol |
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| YZV | Name: | (2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol | Formula: | C21 H29 F2 N5 O2 | SMILES: | FC(F)(c1ccccc1)C(O)/C=C/C1CCC(O)N1CCCCCCc1nnn[NH]1 | InChi: | InChI=1S/C21H29F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,11,13,17-18,20,29-30H,1-2,6-7,10,12,14-15H2,(H,24,25,26,27)/b13-11+/t17-,18-,20-/m0/s1 | Definition date: | 2023-03-06 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | (2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol |
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| Z2C | Name: | 4-({2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl}cyclopentyl]ethyl}sulfanyl)butanoic acid | Formula: | C23 H36 O6 S | SMILES: | OC1CC(O)C(CCC(O)Cc2cccc(COC)c2)C1CCSCCCC(=O)O | InChi: | InChI=1S/C23H36O6S/c1-29-15-17-5-2-4-16(12-17)13-18(24)7-8-19-20(22(26)14-21(19)25)9-11-30-10-3-6-23(27)28/h2,4-5,12,18-22,24-26H,3,6-11,13-15H2,1H3,(H,27,28)/t18-,19+,20+,21+,22-/m0/s1 | Definition date: | 2023-03-06 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-({2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl}cyclopentyl]ethyl}sulfanyl)butanoic acid |
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| YQI | Name: | (2~{S})-2-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid | Formula: | C8 H11 N3 O3 | SMILES: | CC[CH](NC(=O)c1cc[nH]n1)C(O)=O | InChi: | InChI=1S/C8H11N3O3/c1-2-5(8(13)14)10-7(12)6-3-4-9-11-6/h3-5H,2H2,1H3,(H,9,11)(H,10,12)(H,13,14)/t5-/m0/s1 | Definition date: | 2023-06-20 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | (2~{S})-2-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid |
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| 8EB | Name: | [[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] dihydrogen phosphate | Formula: | C10 H15 N5 O9 P2 Se | SMILES: | NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO[P]([SeH])(=O)O[P](O)(O)=O)O3)c2N1 | InChi: | InChI=1S/C10H15N5O9P2Se/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(23-6)2-22-26(21,27)24-25(18,19)20/h3-6,16H,1-2H2,(H,21,27)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,26+/m0/s1 | Definition date: | 2023-03-28 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | [[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] dihydrogen phosphate |
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| QS0 | Name: | N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine | Formula: | C24 H27 N7 O | SMILES: | COc1cc(ccc1Nc2nccc(n2)c3cn(C)c4cnccc34)N5CCN(C)CC5 | InChi: | InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28) | Synonyms: | N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine | Definition date: | 2022-11-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | ~{N}-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine |
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| R6U | Name: | (1,3-dimethylimidazol-1-ium-2-yl)-tris(oxidanyl)ruthenium | Formula: | C5 H11 N2 O3 Ru | SMILES: | Cn1cc[n+](C)c1[Ru](O)(O)O | InChi: | InChI=1S/C5H8N2.3H2O.Ru/c1-6-3-4-7(2)5-6 | Definition date: | 2023-01-04 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | (1,3-dimethylimidazol-1-ium-2-yl)-tris(oxidanyl)ruthenium |
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| R7O | Name: | Gossypin | Formula: | C21 H20 O13 | SMILES: | OC[CH]1O[CH](Oc2c(O)cc(O)c3C(=O)C(=C(Oc23)c4ccc(O)c(O)c4)O)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 | Synonyms: | 2-[3,4-bis(oxidanyl)phenyl]-8-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,7-tris(oxidanyl)chromen-4-one | Definition date: | 2022-11-17 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,7-tris(oxidanyl)chromen-4-one |
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| 7Q6 | Name: | [[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] phosphono hydrogen phosphate | Formula: | C10 H16 N5 O12 P3 Se | SMILES: | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P]([SeH])(=O)O[P](O)(=O)O[P](O)(O)=O)O3 | InChi: | InChI=1S/C10H16N5O12P3Se/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-30(23,31)27-29(21,22)26-28(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,31)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,30+/m0/s1 | Definition date: | 2023-03-08 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | [[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] phosphono hydrogen phosphate |
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| SJ0 | Name: | N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide | Formula: | C23 H24 N6 O2 | SMILES: | CN1CCC(C1)COc1cnc(C#N)cc1c1ccn2nc(cc2c1)NC(=O)C1CC1 | InChi: | InChI=1S/C23H24N6O2/c1-28-6-4-15(13-28)14-31-21-12-25-18(11-24)9-20(21)17-5-7-29-19(8-17)10-22(27-29)26-23(30)16-2-3-16/h5,7-10,12,15-16H,2-4,6,13-14H2,1H3,(H,26,27,30)/t15-/m1/s1 | Definition date: | 2023-08-25 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide |
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| 978 | Name: | ~{N}-[4-[(3-methylphenyl)carbonylamino]phenyl]-5-nitro-furan-2-carboxamide | Formula: | C19 H15 N3 O5 | SMILES: | Cc1cccc(c1)C(=O)Nc2ccc(NC(=O)c3oc(cc3)[N](=O)=O)cc2 | InChi: | InChI=1S/C19H15N3O5/c1-12-3-2-4-13(11-12)18(23)20-14-5-7-15(8-6-14)21-19(24)16-9-10-17(27-16)22(25)26/h2-11H,1H3,(H,20,23)(H,21,24) | Definition date: | 2023-07-14 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | ~{N}-[4-[(3-methylphenyl)carbonylamino]phenyl]-5-nitro-furan-2-carboxamide |
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| TO9 | Name: | (2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid | Formula: | C9 H10 O5 | SMILES: | O[CH](Cc1ccc(O)c(O)c1)C(O)=O | InChi: | InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1 | Synonyms: | Danshensu | Definition date: | 2023-04-28 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | (2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid |
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| T0L | Name: | 4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid | Formula: | C16 H9 Cl N2 O2 | SMILES: | OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)c(c3)C#N | InChi: | InChI=1S/C16H9ClN2O2/c17-14-2-1-9(5-11(14)8-18)13-6-10(16(20)21)7-15-12(13)3-4-19-15/h1-7,19H,(H,20,21) | Definition date: | 2022-12-20 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid |
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| T0X | Name: | 4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid | Formula: | C17 H11 Cl N2 O2 | SMILES: | Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)c(c3)C#N | InChi: | InChI=1S/C17H11ClN2O2/c1-9-13(17(21)22)7-14(12-4-5-20-16(9)12)10-2-3-15(18)11(6-10)8-19/h2-7,20H,1H3,(H,21,22) | Definition date: | 2022-12-20 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid |
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| T1L | Name: | 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide | Formula: | C24 H20 Cl N3 O4 S | SMILES: | Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3)c4ccc(Cl)c(Oc5ccccn5)c4 | InChi: | InChI=1S/C24H20ClN3O4S/c1-14-18(24(29)28-33(30,31)16-6-7-16)13-19(17-9-11-27-23(14)17)15-5-8-20(25)21(12-15)32-22-4-2-3-10-26-22/h2-5,8-13,16,27H,6-7H2,1H3,(H,28,29) | Definition date: | 2022-12-20 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide |
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| T2F | Name: | 4-(4-chlorophenyl)-7-methyl-1~{H}-indole-6-carboxylic acid | Formula: | C16 H12 Cl N O2 | SMILES: | Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)cc3 | InChi: | InChI=1S/C16H12ClNO2/c1-9-13(16(19)20)8-14(12-6-7-18-15(9)12)10-2-4-11(17)5-3-10/h2-8,18H,1H3,(H,19,20) | Definition date: | 2022-12-20 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-(4-chlorophenyl)-7-methyl-1~{H}-indole-6-carboxylic acid |
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| T2O | Name: | 4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide | Formula: | C19 H17 Cl N2 O3 S | SMILES: | Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3)c4ccc(Cl)cc4 | InChi: | InChI=1S/C19H17ClN2O3S/c1-11-16(19(23)22-26(24,25)14-6-7-14)10-17(15-8-9-21-18(11)15)12-2-4-13(20)5-3-12/h2-5,8-10,14,21H,6-7H2,1H3,(H,22,23) | Definition date: | 2022-12-20 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide |
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| T3I | Name: | 4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide | Formula: | C18 H18 Cl N3 O3 S | SMILES: | CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)cc2)c3cc[nH]c3c1C | InChi: | InChI=1S/C18H18ClN3O3S/c1-11-15(18(23)21-26(24,25)22(2)3)10-16(14-8-9-20-17(11)14)12-4-6-13(19)7-5-12/h4-10,20H,1-3H3,(H,21,23) | Definition date: | 2022-12-20 | Last modified: | 2024-01-05 | Release date: | 2024-01-10 | Identifier: | 4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide |
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