| ZJT | Name: | (9aP)-7-fluoro-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid | Formula: | C13 H9 F O2 S | SMILES: | O=C(O)c1cc2CCc3cc(F)ccc3c2s1 | InChi: | InChI=1S/C13H9FO2S/c14-9-3-4-10-7(5-9)1-2-8-6-11(13(15)16)17-12(8)10/h3-6H,1-2H2,(H,15,16) | Definition date: | 2023-06-27 | Last modified: | 2024-04-26 | Release date: | 2024-05-01 | Identifier: | (9aP)-7-fluoro-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid |
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| UYX | Name: | 3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione | Formula: | C22 H22 F N3 O3 | SMILES: | Fc1ccc(cc1)C(=O)C2CCN(CC2)CCN3C(=O)Nc4ccccc4C3=O | InChi: | InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) | Definition date: | 2023-06-27 | Last modified: | 2023-11-24 | Release date: | 2023-11-29 | Identifier: | 3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1~{H}-quinazoline-2,4-dione |
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| RG3 | Name: | (4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | Formula: | C23 H21 Cl N4 O5 S | SMILES: | CS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)C1CN(CC(=O)NC)C(=O)c2ccc(Cl)cc21 | InChi: | InChI=1S/C23H21ClN4O5S/c1-25-21(29)12-28-11-19(18-8-14(24)3-5-17(18)23(28)31)22(30)27-20-10-26-9-13-7-15(34(2,32)33)4-6-16(13)20/h3-10,19H,11-12H2,1-2H3,(H,25,29)(H,27,30)/t19-/m1/s1 | Definition date: | 2023-08-22 | Last modified: | 2023-11-03 | Release date: | 2023-11-08 | Identifier: | (4S)-6-chloro-N-[7-(methanesulfonyl)isoquinolin-4-yl]-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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| HJV | Name: | N~2~-methyl-D-glutamine | Formula: | C6 H12 N2 O3 | SMILES: | CNC(CCC(=O)N)C(=O)O | InChi: | InChI=1S/C6H12N2O3/c1-8-4(6(10)11)2-3-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)/t4-/m1/s1 | Definition date: | 2018-07-09 | Last modified: | 2023-11-03 | Release date: | 2018-10-17 | Identifier: | N~2~-methyl-D-glutamine |
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| ACA | Name: | 6-AMINOHEXANOIC ACID | Formula: | C6 H13 N O2 | SMILES: | O=C(O)CCCCCN | InChi: | InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) | Synonyms: | AMINOCAPROIC ACID | Definition date: | 1999-07-08 | Last modified: | 2023-11-03 | Identifier: | 6-aminohexanoic acid |
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| GNC | Name: | N~2~-methyl-L-glutamine | Formula: | C6 H12 N2 O3 | SMILES: | O=C(O)C(NC)CCC(=O)N | InChi: | InChI=1S/C6H12N2O3/c1-8-4(6(10)11)2-3-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)/t4-/m0/s1 | Definition date: | 2011-11-30 | Last modified: | 2023-11-03 | Release date: | 2012-11-16 | Identifier: | N~2~-methyl-L-glutamine |
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| B2C | Name: | {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid | Formula: | C15 H16 Br N3 O5 | SMILES: | C(O)(C)C(C2=NC(=[C@H]c1cc(Br)c(cc1)O)C(N2CC(O)=O)=O)N | InChi: | InChI=1S/C15H16BrN3O5/c1-7(20)13(17)14-18-10(15(24)19(14)6-12(22)23)5-8-2-3-11(21)9(16)4-8/h2-5,7,13,20-21H,6,17H2,1H3,(H,22,23)/b10-5-/t7-,13+/m1/s1 | Definition date: | 2019-04-02 | Last modified: | 2023-11-03 | Release date: | 2020-04-08 | Identifier: | {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
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| NLY | Name: | N-(4-aminobutyl)glycine | Formula: | C6 H14 N2 O2 | SMILES: | O=C(O)CNCCCCN | InChi: | InChI=1S/C6H14N2O2/c7-3-1-2-4-8-5-6(9)10/h8H,1-5,7H2,(H,9,10) | Definition date: | 2012-10-18 | Last modified: | 2023-11-03 | Release date: | 2013-10-09 | Identifier: | N-(4-aminobutyl)glycine |
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| PEA | Name: | 2-PHENYLETHYLAMINE | Formula: | C8 H12 N | SMILES: | c1ccccc1CC[NH3+] | InChi: | InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1 | Definition date: | 1999-07-08 | Last modified: | 2023-11-03 | Identifier: | 2-phenylethanaminium |
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| VLW | Name: | 5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline | Formula: | C26 H30 N4 O | SMILES: | COc1ccc(cc1)C2(CC2)C3=Cc4cc(ccc4C5=NCCN35)N6CCN(C)CC6 | InChi: | InChI=1S/C26H30N4O/c1-28-13-15-29(16-14-28)21-5-8-23-19(17-21)18-24(30-12-11-27-25(23)30)26(9-10-26)20-3-6-22(31-2)7-4-20/h3-8,17-18H,9-16H2,1-2H3 | Definition date: | 2023-03-20 | Last modified: | 2023-10-19 | Release date: | 2023-06-14 | Identifier: | 5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline |
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| 8X9 | Name: | 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid | Formula: | C12 H19 N O2 | SMILES: | CCC1=C[CH]2[CH](C1)C[C]2(CN)CC(O)=O | InChi: | InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1 | Synonyms: | Mirogabalin | Definition date: | 2021-12-28 | Last modified: | 2023-03-31 | Release date: | 2023-04-05 | Identifier: | 2-[(1~{R},5~{S},6~{S})-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]ethanoic acid |
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| LB9 | Name: | 5-azaniumylpentylazanium | Formula: | C5 H16 N2 | SMILES: | [NH3+]CCCCC[NH3+] | InChi: | InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2 | Synonyms: | cadaverine (protonated) | Definition date: | 2022-06-29 | Last modified: | 2023-02-17 | Release date: | 2023-02-22 | Identifier: | 5-azaniumylpentylazanium |
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| IEC | Name: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol | Formula: | C21 H24 O6 S | SMILES: | COc1ccc(cc1)C(=C)c2ccc(S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2 | InChi: | InChI=1S/C21H24O6S/c1-12(13-3-7-15(26-2)8-4-13)14-5-9-16(10-6-14)28-21-20(25)19(24)18(23)17(11-22)27-21/h3-10,17-25H,1,11H2,2H3/t17-,18+,19+,20-,21+/m1/s1 | Synonyms: | Biaryl-thiogalactoside | Definition date: | 2022-03-11 | Last modified: | 2023-01-13 | Release date: | 2023-01-18 | Identifier: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol |
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| VTT | Name: | 3-methylthiophene-2-carbohydrazide | Formula: | C6 H8 N2 O S | SMILES: | O=C(NN)c1sccc1C | InChi: | InChI=1S/C6H8N2OS/c1-4-2-3-10-5(4)6(9)8-7/h2-3H,7H2,1H3,(H,8,9) | Definition date: | 2022-09-02 | Last modified: | 2022-10-28 | Release date: | 2022-11-02 | Identifier: | 3-methylthiophene-2-carbohydrazide |
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| F4L | Name: | Nalpha-(tert-butoxycarbonyl)-N-1H-tetrazol-5-yl-D-tryptophanamide | Formula: | C17 H21 N7 O3 | SMILES: | O=C(Nc1nnn[NH]1)C(Cc1c[NH]c2ccccc21)NC(=O)OC(C)(C)C | InChi: | InChI=1S/C17H21N7O3/c1-17(2,3)27-16(26)19-13(14(25)20-15-21-23-24-22-15)8-10-9-18-12-7-5-4-6-11(10)12/h4-7,9,13,18H,8H2,1-3H3,(H,19,26)(H2,20,21,22,23,24,25)/t13-/m1/s1 | Definition date: | 2021-12-14 | Last modified: | 2022-07-01 | Release date: | 2022-07-06 | Identifier: | Nalpha-(tert-butoxycarbonyl)-N-1H-tetrazol-5-yl-D-tryptophanamide |
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| Z3J | Name: | 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide | Formula: | C23 H24 N2 O5 | SMILES: | CNC(=O)c1c2c(oc1c1ccc(O)cc1)ccc(O)c2CN1CCC2(C1)COC2 | InChi: | InChI=1S/C23H24N2O5/c1-24-22(28)20-19-16(10-25-9-8-23(11-25)12-29-13-23)17(27)6-7-18(19)30-21(20)14-2-4-15(26)5-3-14/h2-7,26-27H,8-13H2,1H3,(H,24,28) | Definition date: | 2021-04-08 | Last modified: | 2022-02-11 | Release date: | 2022-02-16 | Identifier: | 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide |
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| WCM | Name: | (2S)-2-amino-3-(biphenyl-4-yl)-N-methyl-N-[(2S)-1-oxopropan-2-yl]propanamide (non-preferred name) | Formula: | C19 H22 N2 O3 | SMILES: | C(C(Cc2ccc(c1ccccc1)cc2)N)(N(C(C)C(O)=O)C)=O | InChi: | InChI=1S/C19H22N2O3/c1-13(19(23)24)21(2)18(22)17(20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17H,12,20H2,1-2H3,(H,23,24)/t13-,17-/m0/s1 | Definition date: | 2020-10-13 | Last modified: | 2021-11-05 | Release date: | 2021-11-10 | Identifier: | (2S)-2-{[(2S)-2-amino-3-(biphenyl-4-yl)propanoyl](methyl)amino}propanoic acid (non-preferred name) |
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| UB7 | Name: | terephthalic acid | Formula: | C8 H6 O4 | SMILES: | c1c(ccc(c1)C(O)=O)C(=O)O | InChi: | InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) | Synonyms: | benzene-1,4-dicarboxylic acid | Definition date: | 2020-05-06 | Last modified: | 2021-03-13 | Release date: | 2020-09-16 | Identifier: | benzene-1,4-dicarboxylic acid |
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| T3F | Name: | (3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl][hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate | Formula: | C16 H27 N3 O14 P2 | SMILES: | O=P(OC1OC(C(O)C(N)C1O)C)(O)OP(=O)(O)OCC3OC(N2C=C(C(=O)NC2=O)C)CC3O | InChi: | InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 | Synonyms: | thymidine-5'-diphosphate-alpha-D-3,6-dideoxy-3-aminogalactose | Definition date: | 2009-02-02 | Last modified: | 2021-03-13 | Identifier: | (2R,3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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| SBC | Name: | 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE | Formula: | C15 H12 N6 O3 S | SMILES: | O=S(=O)(N)c1ccc(cc1)n4nc(c3c4c2cnnc2cc3)C(=O)N | InChi: | InChI=1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7H,(H2,16,22)(H,18,19)(H2,17,23,24) | Synonyms: | 1-(4-SULFAMOYL-PHENYL)-1,4,5,6-TETRAHYDRO-BENZO-DIPYRAZOLE-3-CARBOXYLIC ACID AMIDE | Definition date: | 2005-02-23 | Last modified: | 2021-03-13 | Identifier: | 1-(4-sulfamoylphenyl)-1,6-dihydropyrazolo[3,4-e]indazole-3-carboxamide |
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| PTK | Name: | pyrene-1,3,6,8-tetrasulfonic acid | Formula: | C16 H10 O12 S4 | SMILES: | O=S(=O)(O)c4cc(c2ccc1c(cc(c3c1c2c4cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O | InChi: | InChI=1S/C16H10O12S4/c17-29(18,19)11-5-13(31(23,24)25)9-3-4-10-14(32(26,27)28)6-12(30(20,21)22)8-2-1-7(11)15(9)16(8)10/h1-6H,(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28) | Synonyms: | 1,3,6,8-pyrenetetrasulfonic acid | Definition date: | 2009-08-27 | Last modified: | 2021-03-13 | Identifier: | pyrene-1,3,6,8-tetrasulfonic acid |
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| SFT | Name: | SULFOGALACTOCERAMIDE | Formula: | C48 H93 N O12 S | SMILES: | O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO | InChi: | InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1 | Synonyms: | SULFATIDE | Definition date: | 2005-01-12 | Last modified: | 2021-03-01 | Identifier: | (2R)-2-hydroxy-N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]tetracosanamide |
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| CIX | Name: | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide | Formula: | C25 H42 B N3 O6 | SMILES: | O=C(NC(B(O)O)CC(C)C)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C | InChi: | InChI=1S/C25H42BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-22,33-34H,12-15H2,1-6H3,(H,27,30)(H,28,32)(H,29,31)/t20-,21-,22-/m0/s1 | Synonyms: | MG262 | Definition date: | 2012-08-02 | Last modified: | 2021-03-01 | Release date: | 2013-06-26 | Identifier: | N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide |
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| IGN | Name: | {[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACID | Formula: | C21 H38 N6 O4 | SMILES: | O=C(N1C(C(=O)NCCCNC(=[N@H])N)CCCC1)C(NCC(=O)O)CC2CCCCC2 | InChi: | InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1 | Synonyms: | INOGATRAN (ASTRA-ZENECA) | Definition date: | 2001-10-23 | Last modified: | 2021-03-01 | Identifier: | N-[(1R)-2-{(2S)-2-[(3-carbamimidamidopropyl)carbamoyl]piperidin-1-yl}-1-(cyclohexylmethyl)-2-oxoethyl]glycine |
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| NGV | Name: | METHYL 5,7-DIHYDROXY-2-METHYL-4,6,11-TRIOXO-3,4,6,11-TETRAHYDROTETRACENE-1-CARBOXYLATE | Formula: | C21 H14 O7 | SMILES: | O=C1c4c(C(=O)c2c1cccc2O)c(O)c3c(C(=C(C)CC3=O)C(=O)OC)c4 | InChi: | InChI=1S/C21H14O7/c1-8-6-13(23)16-10(14(8)21(27)28-2)7-11-17(20(16)26)19(25)15-9(18(11)24)4-3-5-12(15)22/h3-5,7,22,26H,6H2,1-2H3 | Synonyms: | NOGALAVIKETONE | Definition date: | 2004-03-09 | Last modified: | 2021-03-01 | Identifier: | methyl 5,7-dihydroxy-2-methyl-4,6,11-trioxo-3,4,6,11-tetrahydrotetracene-1-carboxylate |
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