 | | WUX | | Name: | 2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid | | Formula: | C33 H54 O6 | | SMILES: | C[CH]1[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2[CH](O)C[CH]4[CH]([CH](C[C]34C)OC(C)=O)[CH](CCCC5CCCC5)C(O)=O | | InChi: | InChI=1S/C33H54O6/c1-19-23-13-16-32(4)29(31(23,3)15-14-25(19)35)26(36)17-24-28(27(39-20(2)34)18-33(24,32)5)22(30(37)38)12-8-11-21-9-6-7-10-21/h19,21-29,35-36H,6-18H2,1-5H3,(H,37,38)/t19-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,33-/m0/s1 | | Definition date: | 2023-05-22 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | 2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid |
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 | | Q2F | | Name: | ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide | | Formula: | C26 H34 F N5 O6 S | | SMILES: | CCn1cnc2N(C[CH]3CC[CH](CC3)CN[S](=O)(=O)c4ccc(OC5CCOCC5)c(F)c4)C(=O)NC(=O)c12 | | InChi: | InChI=1S/C26H34FN5O6S/c1-2-31-16-28-24-23(31)25(33)30-26(34)32(24)15-18-5-3-17(4-6-18)14-29-39(35,36)20-7-8-22(21(27)13-20)38-19-9-11-37-12-10-19/h7-8,13,16-19,29H,2-6,9-12,14-15H2,1H3,(H,30,33,34)/t17-,18- | | Definition date: | 2022-10-11 | | Last modified: | 2024-03-29 | | Release date: | 2024-04-03 | | Identifier: | ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide |
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 | | QH9 | | Name: | 5-[3-(6-methoxyisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-prop-2-ynyl-pyridine-3-carboxamide | | Formula: | C27 H21 N5 O2 | | SMILES: | COc1cc2ccncc2cc1c3c[nH]c4ncc(cc34)c5cncc(c5)C(=O)N(C)CC#C | | InChi: | InChI=1S/C27H21N5O2/c1-4-7-32(2)27(33)21-8-18(13-29-14-21)20-10-23-24(16-31-26(23)30-15-20)22-9-19-12-28-6-5-17(19)11-25(22)34-3/h1,5-6,8-16H,7H2,2-3H3,(H,30,31) | | Definition date: | 2022-10-31 | | Last modified: | 2024-01-16 | | Release date: | 2023-03-22 | | Identifier: | 5-[3-(6-methoxyisoquinolin-7-yl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N}-methyl-~{N}-prop-2-ynyl-pyridine-3-carboxamide |
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 | | TRX | | Name: | 6-HYDROXYTRYPTOPHAN | | Formula: | C11 H12 N2 O3 | | SMILES: | O=C(O)C(N)Cc2c1ccc(O)cc1nc2 | | InChi: | InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-4-7(14)1-2-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 | | Definition date: | 2001-10-29 | | Last modified: | 2023-11-03 | | Identifier: | 6-hydroxy-L-tryptophan |
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 | | GFS | | Name: | 2-[(2S,3R)-2,3-dihydro[2,3'-bi-1-benzothiophene]-3-carbonyl]benzoic acid | | Formula: | C24 H16 O3 S2 | | SMILES: | O=C(O)c1ccccc1C(=O)C1c2ccccc2SC1c1csc2ccccc21 | | InChi: | InChI=1S/C24H16O3S2/c25-22(15-8-1-2-9-16(15)24(26)27)21-17-10-4-6-12-20(17)29-23(21)18-13-28-19-11-5-3-7-14(18)19/h1-13,21,23H,(H,26,27)/t21-,23-/m1/s1 | | Definition date: | 2023-04-27 | | Last modified: | 2023-06-09 | | Release date: | 2023-06-14 | | Identifier: | 2-[(2S,3R)-2,3-dihydro[2,3'-bi-1-benzothiophene]-3-carbonyl]benzoic acid |
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 | | IUW | | Name: | 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name) | | Formula: | C32 H42 N2 O4 S | | SMILES: | O=C(O)CCCCCCCCCC=1CC2C(NS(N)(=O)=O)CCC2(C=1c1ccccc1)C(=C)c1ccccc1 | | InChi: | InChI=1S/C32H42N2O4S/c1-24(25-15-10-7-11-16-25)32-22-21-29(34-39(33,37)38)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(35)36/h7-8,10-13,15-18,28-29,34H,1-6,9,14,19-23H2,(H,35,36)(H2,33,37,38)/t28-,29-,32-/m0/s1 | | Definition date: | 2022-01-31 | | Last modified: | 2022-05-06 | | Release date: | 2022-05-11 | | Identifier: | 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name) |
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 | | 1RG | | Name: | (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid | | Formula: | C22 H27 N3 O7 S | | SMILES: | O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2=C(C(=O)O)NC(C2C)C(C=O)C(O)C)C3 | | InChi: | InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-17,23,25,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14+,15-,16+,17-/m1/s1 | | Synonyms: | ERTAPENEM, bound form PRE-ISOMERIZED | | Definition date: | 2009-10-19 | | Last modified: | 2021-03-13 | | Identifier: | (4R,5S)-3-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid |
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 | | WR7 | | Name: | 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate | | Formula: | C13 H14 Cl3 N7 O4 | | SMILES: | ClC(Cl)(Cl)C(Nc1ncccn1)NC(=O)OCCn2c(cnc2C)[N+]([O-])=O | | InChi: | InChI=1S/C13H14Cl3N7O4/c1-8-19-7-9(23(25)26)22(8)5-6-27-12(24)21-10(13(14,15)16)20-11-17-3-2-4-18-11/h2-4,7,10H,5-6H2,1H3,(H,21,24)(H,17,18,20)/t10-/m1/s1 | | Synonyms: | apcin | | Definition date: | 2013-10-22 | | Last modified: | 2021-03-01 | | Release date: | 2014-08-20 | | Identifier: | 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate |
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 | | XSP | | Name: | (2R)-3-oxo-2-(phosphonooxy)propanoic acid | | Formula: | C3 H5 O7 P | | SMILES: | O=P(OC(C=O)C(=O)O)(O)O | | InChi: | InChI=1S/C3H5O7P/c4-1-2(3(5)6)10-11(7,8)9/h1-2H,(H,5,6)(H2,7,8,9)/t2-/m1/s1 | | Synonyms: | D-tartronate semialdehyde 2-phosphate | | Definition date: | 2012-07-30 | | Last modified: | 2021-03-01 | | Identifier: | (2R)-3-oxo-2-(phosphonooxy)propanoic acid |
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 | | 2OY | | Name: | N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide (Bound Form) | | Formula: | C14 H23 Cl N2 O3 S | | SMILES: | O=S(=O)(NC(CCCCN)C(O)CCl)c1ccc(cc1)C | | InChi: | InChI=1S/C14H23ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13-14,17-18H,2-4,9-10,16H2,1H3/t13-,14+/m0/s1 | | Synonyms: | Tosyllysine Chloromethyl Ketone (Bound Form) | | Definition date: | 2013-12-19 | | Last modified: | 2021-03-01 | | Release date: | 2014-04-23 | | Identifier: | N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide |
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 | | FHQ | | Name: | ~{N}-[(~{E})-(4-bromophenyl)methylideneamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanamide | | Formula: | C10 H9 Br N6 O | | SMILES: | Brc1ccc(cc1)C=NNC(=O)Cc2n[nH]nn2 | | InChi: | InChI=1S/C10H9BrN6O/c11-8-3-1-7(2-4-8)6-12-15-10(18)5-9-13-16-17-14-9/h1-4,6H,5H2,(H,15,18)(H,13,14,16,17)/b12-6+ | | Definition date: | 2018-07-10 | | Last modified: | 2020-01-24 | | Release date: | 2020-01-29 | | Identifier: | ~{N}-[(~{E})-(4-bromophenyl)methylideneamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanamide |
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 | | K5A | | Name: | 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide | | Formula: | C27 H28 N6 O3 S2 | | SMILES: | Cc1c(c(cc(c1)C#N)C)Oc3c2c(ccs2)nc(n3)NC4CCN(CC4)Cc5ccc(cc5)S(N)(=O)=O | | InChi: | InChI=1S/C27H28N6O3S2/c1-17-13-20(15-28)14-18(2)24(17)36-26-25-23(9-12-37-25)31-27(32-26)30-21-7-10-33(11-8-21)16-19-3-5-22(6-4-19)38(29,34)35/h3-6,9,12-14,21H,7-8,10-11,16H2,1-2H3,(H2,29,34,35)(H,30,31,32) | | Definition date: | 2018-01-03 | | Last modified: | 2018-07-27 | | Release date: | 2018-08-01 | | Identifier: | 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide |
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 | | 8V8 | | Name: | 4-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide | | Formula: | C10 H10 N2 O3 S | | SMILES: | Cc1oc(cn1)c2ccc(cc2)[S](N)(=O)=O | | InChi: | InChI=1S/C10H10N2O3S/c1-7-12-6-10(15-7)8-2-4-9(5-3-8)16(11,13)14/h2-6H,1H3,(H2,11,13,14) | | Definition date: | 2017-03-10 | | Last modified: | 2017-12-01 | | Release date: | 2017-12-06 | | Identifier: | 4-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide |
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 | | 2VS | | Name: | (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid | | Formula: | C6 H6 O4 | | SMILES: | O=C(O)C(O)=CC=CC=O | | InChi: | InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3- | | Definition date: | 2014-02-26 | | Last modified: | 2014-12-19 | | Release date: | 2014-12-24 | | Identifier: | (2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid |
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 | | JRJ | | Name: | 4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine | | Formula: | C14 H15 Br4 N7 | | SMILES: | Brc1c(Br)c(Br)c(Br)c2nn(nc12)CCc3nnn(c3)CCCCN | | InChi: | InChI=1S/C14H15Br4N7/c15-9-10(16)12(18)14-13(11(9)17)21-25(22-14)6-3-8-7-24(23-20-8)5-2-1-4-19/h7H,1-6,19H2 | | Definition date: | 2013-07-10 | | Last modified: | 2014-09-05 | | Release date: | 2014-07-30 | | Identifier: | 4-{4-[2-(4,5,6,7-tetrabromo-2H-benzotriazol-2-yl)ethyl]-1H-1,2,3-triazol-1-yl}butan-1-amine |
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 | | 2DK | | Name: | {5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid | | Formula: | C16 H19 N3 O7 S | | SMILES: | O=S(=O)(N1CCOCC1)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O | | InChi: | InChI=1S/C16H19N3O7S/c1-25-12-2-3-13-11(8-12)9-14(19(13)10-15(20)21)16(22)17-27(23,24)18-4-6-26-7-5-18/h2-3,8-9H,4-7,10H2,1H3,(H,17,22)(H,20,21) | | Definition date: | 2013-09-25 | | Last modified: | 2014-08-22 | | Release date: | 2014-08-27 | | Identifier: | {5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid |
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 | | 6OH | | Name: | (2E,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid | | Formula: | C6 H6 O4 | | SMILES: | O=C(O)C(/O)=CC=CC=O | | InChi: | InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3+ | | Definition date: | 2012-12-06 | | Last modified: | 2014-05-16 | | Release date: | 2014-05-21 | | Identifier: | (2E,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid |
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 | | 22J | | Name: | (3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoic acid | | Formula: | C12 H8 F2 O4 | | SMILES: | O=C(c1ccccc1F)C(F)C=CC(=O)C(=O)O | | InChi: | InChI=1S/C12H8F2O4/c13-8-4-2-1-3-7(8)11(16)9(14)5-6-10(15)12(17)18/h1-6,9H,(H,17,18)/b6-5+/t9-/m1/s1 | | Definition date: | 2013-08-23 | | Last modified: | 2013-10-04 | | Release date: | 2013-10-09 | | Identifier: | (3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoic acid |
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 | | ATI | | Name: | N-(3-AMINO-2-HYDROXY-5-METHYLHEXANOYL)VALYLVALYLASPARTIC ACID | | Formula: | C21 H38 N4 O8 | | SMILES: | O=C(NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)O)C(C)C)C(C)C)C(O)C(N)CC(C)C | | InChi: | InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15-,16+,17+/m1/s1 | | Synonyms: | AMASTATIN | | Definition date: | 2004-11-24 | | Last modified: | 2013-06-06 | | Identifier: | N-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-L-valyl-D-valyl-L-aspartic acid |
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 | | XU2 | | Name: | N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide | | Formula: | C25 H18 N4 O2 | | SMILES: | O=C(c1ccccc1)Nc2ccc(cc2)Nc5ccnc3c5c4c(C(=O)N3)cccc4 | | InChi: | InChI=1S/C25H18N4O2/c30-24(16-6-2-1-3-7-16)28-18-12-10-17(11-13-18)27-21-14-15-26-23-22(21)19-8-4-5-9-20(19)25(31)29-23/h1-15H,(H,28,30)(H2,26,27,29,31) | | Definition date: | 2013-02-21 | | Last modified: | 2013-05-17 | | Release date: | 2013-05-22 | | Identifier: | N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide |
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 | | Z46 | | Name: | (5R)-5-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide | | Formula: | C11 H18 N4 O | | SMILES: | O=C(c1nnc2c1CC(CC2)CCC)NN | | InChi: | InChI=1S/C11H18N4O/c1-2-3-7-4-5-9-8(6-7)10(15-14-9)11(16)13-12/h7H,2-6,12H2,1H3,(H,13,16)(H,14,15)/t7-/m1/s1 | | Definition date: | 2011-04-15 | | Last modified: | 2012-08-03 | | Identifier: | (5R)-5-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide |
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 | | THU | | Name: | TETRAHYDRODEOXYURIDINE | | Formula: | C9 H14 N2 O5 | | SMILES: | O=C1N(CCC(=O)N1)C2OC(C(O)C2)CO | | InChi: | InChI=1S/C9H14N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h5-6,8,12-13H,1-4H2,(H,10,14,15)/t5-,6+,8?/m0/s1 | | Definition date: | 2001-08-24 | | Last modified: | 2011-06-04 | | Identifier: | 2'-deoxyuridine |
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