 | | A1H9I | | Name: | fluoromethylcholine | | Formula: | C5 H13 F N O | | SMILES: | C[N+](C)(CF)CCO | | InChi: | InChI=1S/C5H13FNO/c1-7(2,5-6)3-4-8/h8H,3-5H2,1-2H3/q+1 | | Synonyms: | N-(fluoromethyl)-2-hydroxy-N,N- dimethylethan-1-aminium | | Definition date: | 2024-04-26 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | fluoranylmethyl-(2-hydroxyethyl)-dimethyl-azanium |
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 | | A1H9R | | Name: | ~{N}-(cyclobutylmethyl)-1,3-dimethyl-pyrazole-4-carboxamide | | Formula: | C11 H17 N3 O | | SMILES: | Cn1cc(C(=O)NCC2CCC2)c(C)n1 | | InChi: | InChI=1S/C11H17N3O/c1-8-10(7-14(2)13-8)11(15)12-6-9-4-3-5-9/h7,9H,3-6H2,1-2H3,(H,12,15) | | Definition date: | 2024-04-29 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | ~{N}-(cyclobutylmethyl)-1,3-dimethyl-pyrazole-4-carboxamide |
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 | | A1H9U | | Name: | ~{N}-(3-azanyl-2-methyl-phenyl)propanamide | | Formula: | C10 H14 N2 O | | SMILES: | CCC(=O)Nc1cccc(N)c1C | | InChi: | InChI=1S/C10H14N2O/c1-3-10(13)12-9-6-4-5-8(11)7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13) | | Synonyms: | N-(3-amino-2-methylphenyl)propanamide | | Definition date: | 2024-04-29 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | ~{N}-(3-azanyl-2-methyl-phenyl)propanamide |
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 | | A1H9V | | Name: | ~{N},~{N}-dimethyl-1~{H}-pyrazole-4-sulfonamide | | Formula: | C5 H9 N3 O2 S | | SMILES: | CN(C)[S](=O)(=O)c1c[nH]nc1 | | InChi: | InChI=1S/C5H9N3O2S/c1-8(2)11(9,10)5-3-6-7-4-5/h3-4H,1-2H3,(H,6,7) | | Synonyms: | N,N-dimethyl-1H-pyrazole-4-sulfonamide | | Definition date: | 2024-04-29 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | ~{N},~{N}-dimethyl-1~{H}-pyrazole-4-sulfonamide |
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 | | A1H9W | | Name: | [4-(methylamino)oxan-4-yl]methanol | | Formula: | C7 H15 N O2 | | SMILES: | CNC1(CO)CCOCC1 | | InChi: | InChI=1S/C7H15NO2/c1-8-7(6-9)2-4-10-5-3-7/h8-9H,2-6H2,1H3 | | Definition date: | 2024-04-29 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | [4-(methylamino)oxan-4-yl]methanol |
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 | | A1H9X | | Name: | 5-[(phenylmethyl)amino]-1~{H}-pyrimidine-2,4-dione | | Formula: | C11 H11 N3 O2 | | SMILES: | O=C1NC=C(NCc2ccccc2)C(=O)N1 | | InChi: | InChI=1S/C11H11N3O2/c15-10-9(7-13-11(16)14-10)12-6-8-4-2-1-3-5-8/h1-5,7,12H,6H2,(H2,13,14,15,16) | | Synonyms: | 5-(Benzylamino)pyrimidine-2,4(1h,3h)-dione | | Definition date: | 2024-04-29 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 5-[(phenylmethyl)amino]-1~{H}-pyrimidine-2,4-dione |
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 | | TXJ | | Name: | [(2S)-1-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-propan-2-yl]oxymethyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphinic acid | | Formula: | C8 H16 N3 O12 P3 | | SMILES: | NC1=NC(=O)N(C[CH](CO)OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C=C1 | | InChi: | InChI=1S/C8H16N3O12P3/c9-7-1-2-11(8(13)10-7)3-6(4-12)21-5-24(14,15)22-26(19,20)23-25(16,17)18/h1-2,6,12H,3-5H2,(H,14,15)(H,19,20)(H2,9,10,13)(H2,16,17,18)/t6-/m0/s1 | | Definition date: | 2023-05-10 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | [(2~{S})-1-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-propan-2-yl]oxymethyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphinic acid |
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 | | YR5 | | Name: | 3-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid | | Formula: | C15 H16 F N2 O7 P | | SMILES: | Oc1c(CNc2cc(cc(F)c2)C(=O)O)c(cnc1C)COP(=O)(O)O | | InChi: | InChI=1S/C15H16FN2O7P/c1-8-14(19)13(10(5-17-8)7-25-26(22,23)24)6-18-12-3-9(15(20)21)2-11(16)4-12/h2-5,18-19H,6-7H2,1H3,(H,20,21)(H2,22,23,24) | | Definition date: | 2023-12-11 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 3-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid |
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 | | LVC | | Name: | 4-(2-oxopropyl)benzoic acid | | Formula: | C10 H10 O3 | | SMILES: | O=C(C)Cc1ccc(cc1)C(=O)O | | InChi: | InChI=1S/C10H10O3/c1-7(11)6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3,(H,12,13) | | Definition date: | 2022-03-04 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 4-(2-oxopropyl)benzoic acid |
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 | | LVK | | Name: | 4-propanoylbenzoic acid | | Formula: | C10 H10 O3 | | SMILES: | OC(=O)c1ccc(cc1)C(=O)CC | | InChi: | InChI=1S/C10H10O3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3,(H,12,13) | | Definition date: | 2022-03-04 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 4-propanoylbenzoic acid |
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 | | U5D | | Name: | 2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one | | Formula: | C23 H20 N2 O4 | | SMILES: | CC1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O | | InChi: | InChI=1S/C23H20N2O4/c1-13-16(22(28)21-18(26)9-6-10-19(21)27)11-12-17-20(13)23(29)25(14(2)24-17)15-7-4-3-5-8-15/h3-5,7-8,11-12,26H,6,9-10H2,1-2H3 | | Definition date: | 2023-05-17 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 2,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one |
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 | | U7O | | Name: | 5-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,4-dimethyl-3-propan-2-yl-benzimidazol-2-one | | Formula: | C18 H22 N4 O3 | | SMILES: | CC(C)N1C(=O)N(C)c2ccc(c(C)c12)C(=O)c3c(C)nn(C)c3O | | InChi: | InChI=1S/C18H22N4O3/c1-9(2)22-15-10(3)12(7-8-13(15)20(5)18(22)25)16(23)14-11(4)19-21(6)17(14)24/h7-9,24H,1-6H3 | | Definition date: | 2023-05-24 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 5-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,4-dimethyl-3-propan-2-yl-benzimidazol-2-one |
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 | | ZP2 | | Name: | (3-fluoranyl-5-oxidanyl-phenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone | | Formula: | C14 H10 F N O6 | | SMILES: | COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2cc(O)cc(F)c2 | | InChi: | InChI=1S/C14H10FNO6/c1-22-12-5-8(4-11(14(12)19)16(20)21)13(18)7-2-9(15)6-10(17)3-7/h2-6,17,19H,1H3 | | Synonyms: | Pharmacokinetically Improved TTR Binder (PITB) | | Definition date: | 2023-06-29 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (3-fluoranyl-5-oxidanyl-phenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone |
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 | | ZXT | | Name: | 5-(dimethylsulfamoyl)-~{N}-(5-methyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-yl-benzamide | | Formula: | C17 H22 N4 O3 S2 | | SMILES: | CN(C)[S](=O)(=O)c1ccc(N2CCCC2)c(c1)C(=O)Nc3sc(C)cn3 | | InChi: | InChI=1S/C17H22N4O3S2/c1-12-11-18-17(25-12)19-16(22)14-10-13(26(23,24)20(2)3)6-7-15(14)21-8-4-5-9-21/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,18,19,22) | | Definition date: | 2023-07-10 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 5-(dimethylsulfamoyl)-~{N}-(5-methyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-yl-benzamide |
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 | | V5H | | Name: | (2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate | | Formula: | C45 H85 Br4 O19 P3 | | SMILES: | OP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)OCC(COC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC)C(O)C1OP(=O)(O)O | | InChi: | InChI=1S/C45H85Br4O19P3/c1-3-5-7-9-13-19-25-34(46)36(48)27-21-15-11-17-23-29-38(50)63-31-33(65-39(51)30-24-18-12-16-22-28-37(49)35(47)26-20-14-10-8-6-4-2)32-64-71(61,62)68-43-40(52)41(53)44(66-69(55,56)57)45(42(43)54)67-70(58,59)60/h33-37,40-45,52-54H,3-32H2,1-2H3,(H,61,62)(H2,55,56,57)(H2,58,59,60)/t33-,34-,35?,36+,37?,40+,41-,42-,43+,44+,45+/m0/s1 | | Definition date: | 2023-09-08 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate |
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 | | VE6 | | Name: | 2-[5-bromanyl-1-(4-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid | | Formula: | C16 H10 Br N O4 | | SMILES: | Oc1ccc(cc1)n2cc(C(=O)C(O)=O)c3cc(Br)ccc23 | | InChi: | InChI=1S/C16H10BrNO4/c17-9-1-6-14-12(7-9)13(15(20)16(21)22)8-18(14)10-2-4-11(19)5-3-10/h1-8,19H,(H,21,22) | | Synonyms: | 2-(5-bromo-1-(4-hydroxyphenyl)-1H-indol-3-yl)-2-oxoacetic acid | | Definition date: | 2021-05-28 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 2-[5-bromanyl-1-(4-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid |
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 | | VEO | | Name: | 5-methoxy-1H-indole-2-carboxylic acid | | Formula: | C10 H9 N O3 | | SMILES: | COc1ccc2[nH]c(cc2c1)C(O)=O | | InChi: | InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13) | | Definition date: | 2023-03-03 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 5-methoxy-1~{H}-indole-2-carboxylic acid |
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 | | VPN | | Name: | (2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate | | Formula: | C45 H83 Br4 O13 P | | SMILES: | OP(=O)(OC1C(O)C(O)C(O)C(O)C1O)OCC(COC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC)OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC | | InChi: | InChI=1S/C45H83Br4O13P/c1-3-5-7-9-13-19-25-34(46)36(48)27-21-15-11-17-23-29-38(50)59-31-33(32-60-63(57,58)62-45-43(55)41(53)40(52)42(54)44(45)56)61-39(51)30-24-18-12-16-22-28-37(49)35(47)26-20-14-10-8-6-4-2/h33-37,40-45,52-56H,3-32H2,1-2H3,(H,57,58)/t33-,34-,35?,36+,37?,40-,41-,42+,43+,44+,45-/m0/s1 | | Definition date: | 2023-09-15 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (2S)-2-[(9,10-dibromooctadecanoyl)oxy]-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9R,10S)-9,10-dibromooctadecanoate |
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 | | W4X | | Name: | 2-[1-[3,4-bis(oxidanyl)phenyl]-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid | | Formula: | C22 H15 N O5 | | SMILES: | OC(=O)C(=O)c1cn(c2ccc(O)c(O)c2)c3ccc(cc13)c4ccccc4 | | InChi: | InChI=1S/C22H15NO5/c24-19-9-7-15(11-20(19)25)23-12-17(21(26)22(27)28)16-10-14(6-8-18(16)23)13-4-2-1-3-5-13/h1-12,24-25H,(H,27,28) | | Definition date: | 2023-04-28 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 2-[1-[3,4-bis(oxidanyl)phenyl]-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid |
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 | | W52 | | Name: | 2-[1-(4-hydroxyphenyl)-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid | | Formula: | C22 H15 N O4 | | SMILES: | Oc1ccc(cc1)n2cc(C(=O)C(O)=O)c3cc(ccc23)c4ccccc4 | | InChi: | InChI=1S/C22H15NO4/c24-17-9-7-16(8-10-17)23-13-19(21(25)22(26)27)18-12-15(6-11-20(18)23)14-4-2-1-3-5-14/h1-13,24H,(H,26,27) | | Definition date: | 2023-04-28 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 2-[1-(4-hydroxyphenyl)-5-phenyl-indol-3-yl]-2-oxidanylidene-ethanoic acid |
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 | | W5E | | Name: | 2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid | | Formula: | C22 H15 N O6 | | SMILES: | Oc1cccc(c1)c2ccc3n(cc(C(=O)C(O)=O)c3c2)c4ccc(O)c(O)c4 | | InChi: | InChI=1S/C22H15NO6/c24-15-3-1-2-12(8-15)13-4-6-18-16(9-13)17(21(27)22(28)29)11-23(18)14-5-7-19(25)20(26)10-14/h1-11,24-26H,(H,28,29) | | Definition date: | 2023-04-28 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid |
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 | | WCW | | Name: | 4-azanyl-1-phenyl-piperidine-4-carboxylic acid | | Formula: | C12 H16 N2 O2 | | SMILES: | NC1(CCN(CC1)c2ccccc2)C(O)=O | | InChi: | InChI=1S/C12H16N2O2/c13-12(11(15)16)6-8-14(9-7-12)10-4-2-1-3-5-10/h1-5H,6-9,13H2,(H,15,16) | | Definition date: | 2023-05-12 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 4-azanyl-1-phenyl-piperidine-4-carboxylic acid |
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 | | WD2 | | Name: | 1-[4-(trifluoromethyl)pyridin-2-yl]piperazine | | Formula: | C10 H12 F3 N3 | | SMILES: | FC(F)(F)c1ccnc(c1)N2CCNCC2 | | InChi: | InChI=1S/C10H12F3N3/c11-10(12,13)8-1-2-15-9(7-8)16-5-3-14-4-6-16/h1-2,7,14H,3-6H2 | | Definition date: | 2023-05-12 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 1-[4-(trifluoromethyl)pyridin-2-yl]piperazine |
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 | | WD5 | | Name: | 4-(4-chlorophenyl)piperidin-4-ol | | Formula: | C11 H14 Cl N O | | SMILES: | OC1(CCNCC1)c2ccc(Cl)cc2 | | InChi: | InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2 | | Definition date: | 2023-05-12 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 4-(4-chlorophenyl)piperidin-4-ol |
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 | | 4Q8 | | Name: | 5-methyl-1-(phenylmethyl)imidazole | | Formula: | C11 H12 N2 | | SMILES: | Cc1cncn1Cc2ccccc2 | | InChi: | InChI=1S/C11H12N2/c1-10-7-12-9-13(10)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3 | | Definition date: | 2023-01-09 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | 5-methyl-1-(phenylmethyl)imidazole |
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