 | | A1ADC | | Name: | [2-chloranyl-4-[[[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]-fluoranyl-oxidanylidene-$l^{5}-sulfanyl]amino]phenyl]-[(2~{S})-2-phenylmorpholin-4-yl]methanone | | Formula: | C23 H28 Cl F N4 O3 S | | SMILES: | O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)(=O)N2CCC(C2)N(C)C)cc1Cl | | InChi: | InChI=1S/C23H28ClFN4O3S/c1-27(2)19-10-11-29(15-19)33(25,31)26-18-8-9-20(21(24)14-18)23(30)28-12-13-32-22(16-28)17-6-4-3-5-7-17/h3-9,14,19,22H,10-13,15-16H2,1-2H3/t19-,22+,33+/m0/s1 | | Definition date: | 2024-01-19 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | (S~1~S,3S)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride |
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 | | A1ADV | | Name: | (S~1~S,3R)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride | | Formula: | C23 H28 Cl F N4 O3 S | | SMILES: | O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)(=O)N2CCC(C2)N(C)C)cc1Cl | | InChi: | InChI=1S/C23H28ClFN4O3S/c1-27(2)19-10-11-29(15-19)33(25,31)26-18-8-9-20(21(24)14-18)23(30)28-12-13-32-22(16-28)17-6-4-3-5-7-17/h3-9,14,19,22H,10-13,15-16H2,1-2H3/t19-,22-,33-/m1/s1 | | Definition date: | 2024-01-29 | | Last modified: | 2024-05-31 | | Release date: | 2024-06-05 | | Identifier: | (S~1~S,3R)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride |
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 | | II1 | | Name: | Aspergillomarasmine A | | Formula: | C10 H17 N3 O8 | | SMILES: | NC(CNC(CNC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O | | InChi: | InChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5-,6-/m0/s1 | | Synonyms: | N-[(2S)-2-{[(2S)-2-amino-2-carboxyethyl]amino}-2-carboxyethyl]-L-aspartic acid | | Definition date: | 2023-05-04 | | Last modified: | 2024-04-05 | | Release date: | 2024-04-10 | | Identifier: | N-[(2S)-2-{[(2S)-2-amino-2-carboxyethyl]amino}-2-carboxyethyl]-L-aspartic acid |
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 | | SAR | | Name: | SARCOSINE | | Formula: | C3 H7 N O2 | | SMILES: | O=C(O)CNC | | InChi: | InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) | | Definition date: | 1999-07-08 | | Last modified: | 2023-11-03 | | Identifier: | N-methylglycine |
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 | | HAO | | Name: | {[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid | | Formula: | C10 H11 N3 O5 | | SMILES: | O=C(O)C(=O)Nc1ccc(OC)c(C(=O)NN)c1 | | InChi: | InChI=1S/C10H11N3O5/c1-18-7-3-2-5(12-9(15)10(16)17)4-6(7)8(14)13-11/h2-4H,11H2,1H3,(H,12,15)(H,13,14)(H,16,17) | | Definition date: | 2010-07-01 | | Last modified: | 2023-11-03 | | Identifier: | {[3-(hydrazinylcarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid |
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 | | MCR | | Name: | SULFANYLACETIC ACID | | Formula: | C2 H4 O2 S | | SMILES: | O=C(O)CS | | InChi: | InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4) | | Synonyms: | MERCAPTOACETIC ACID | | Definition date: | 2003-02-12 | | Last modified: | 2023-11-03 | | Identifier: | sulfanylacetic acid |
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 | | DW1 | | Name: | Ruthenium pyridocarbazole | | Formula: | C23 H13 N3 O4 Ru | | SMILES: | OC1=CC2=C3C(=C4N([Ru]C5C=CC=C5)C=CC=C4C6=C3C(=O)NC6=O)N=C2C=C1.[C-]#[O+] | | InChi: | InChI=1S/C17H9N3O3.C5H5.CO.Ru/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10 | | Definition date: | 2009-02-23 | | Last modified: | 2023-09-23 |
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 | | DW2 | | Name: | RU-PYRIDOCARBAZOLE-2 | | Formula: | C23 H13 N3 O4 Ru | | SMILES: | Oc1ccc2n([Ru]C3C=CC=C3)c4c5ncccc5c6C(=O)NC(=O)c6c4c2c1.[C-]#[O+] | | InChi: | InChI=1S/C17H9N3O3.C5H5.CO.Ru/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10 | | Definition date: | 2005-08-18 | | Last modified: | 2023-09-23 |
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 | | U9F | | Name: | {3-[(1M,2M)-2-{[(1S,2P)-1H,1'H-[2,2'-bipyrrol]-5-yl-kappaN~1~]methylidene}-2H-pyrrol-5-yl-kappaN]-N-(2-{2-[3-({(3M)-3-[(4aM)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}amino)-3-oxopropoxy]ethoxy}ethyl)propanamidato}(difluorido)boron | | Formula: | C47 H46 B F3 I N9 O7 | | SMILES: | F[B-]1(F)[N+]=2C(=Cc3ccc(c4ccc[NH]4)n31)C=CC=2CCC(=O)NCCOCCOCCC(=O)Nc1cccc(c1)N1C2=C(C)C(=O)N(C)C(Nc3ccc(I)cc3F)=C2C(=O)N(C1=O)C1CC1 | | InChi: | InChI=1S/C47H46BF3IN9O7/c1-28-43-42(44(57(2)45(28)64)56-37-15-8-29(52)25-36(37)49)46(65)59(31-9-10-31)47(66)58(43)33-6-3-5-30(26-33)55-41(63)18-21-67-23-24-68-22-20-54-40(62)17-14-32-11-12-34-27-35-13-16-39(38-7-4-19-53-38)61(35)48(50,51)60(32)34/h3-8,11-13,15-16,19,25-27,31,53,56H,9-10,14,17-18,20-24H2,1-2H3,(H,54,62)(H,55,63) | | Definition date: | 2023-08-30 | | Last modified: | 2023-09-22 | | Release date: | 2023-09-27 | | Identifier: | {3-[(1M,2M)-2-{[(1S,2P)-1H,1'H-[2,2'-bipyrrol]-5-yl-kappaN~1~]methylidene}-2H-pyrrol-5-yl-kappaN]-N-(2-{2-[3-({(3M)-3-[(4aM)-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl}amino)-3-oxopropoxy]ethoxy}ethyl)propanamidato}(difluorido)boron |
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 | | WLE | | Name: | 4-[(3-methoxyphenyl)carbamamido]benzene-1-sulfonamide | | Formula: | C14 H15 N3 O4 S | | SMILES: | O=S(N)(=O)c1ccc(NC(=O)Nc2cccc(OC)c2)cc1 | | InChi: | InChI=1S/C14H15N3O4S/c1-21-12-4-2-3-11(9-12)17-14(18)16-10-5-7-13(8-6-10)22(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18) | | Definition date: | 2022-09-27 | | Last modified: | 2023-09-22 | | Release date: | 2023-09-27 | | Identifier: | 4-[(3-methoxyphenyl)carbamamido]benzene-1-sulfonamide |
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 | | LR6 | | Name: | [(1R,3R,4R,7S)-5-(N'-tert-butyl-N-methyl-carbamimidoyl)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate | | Formula: | C17 H28 N5 O8 P | | SMILES: | CNC(=NC(C)(C)C)N1C[C]2(CO[P](O)(O)=O)O[CH]([CH]1[CH]2O)N3C=C(C)C(=O)NC3=O | | InChi: | InChI=1S/C17H28N5O8P/c1-9-6-21(15(25)19-12(9)24)13-10-11(23)17(30-13,8-29-31(26,27)28)7-22(10)14(18-5)20-16(2,3)4/h6,10-11,13,23H,7-8H2,1-5H3,(H,18,20)(H,19,24,25)(H2,26,27,28)/t10-,11+,13-,17-/m1/s1 | | Definition date: | 2022-12-07 | | Last modified: | 2023-08-04 | | Release date: | 2023-08-09 | | Identifier: | [(1~{R},3~{R},4~{R},7~{S})-5-(~{N}'-~{tert}-butyl-~{N}-methyl-carbamimidoyl)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate |
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 | | 7LD | | Name: | (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide | | Formula: | C20 H25 N3 O | | SMILES: | n1c4cccc2c4c(c1)CC3N(CC(C=C23)C(N(CC)CC)=O)C | | InChi: | InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1 | | Synonyms: | Lysergic acid diethylamide | | Definition date: | 2016-11-10 | | Last modified: | 2022-09-27 | | Release date: | 2017-02-01 | | Identifier: | (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide |
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 | | 8L6 | | Name: | Physachenolide C | | Formula: | C30 H42 O9 | | SMILES: | CC=1CC(OC(=O)C=1C)C(C)(O)C1(O)CCC2(O)C3CC4OC44CCCC(=O)C4(C)C3CCC12COC(C)=O | | InChi: | InChI=1S/C30H42O9/c1-16-13-22(38-24(33)17(16)2)26(5,34)30(36)12-11-28(35)20-14-23-29(39-23)9-6-7-21(32)25(29,4)19(20)8-10-27(28,30)15-37-18(3)31/h19-20,22-23,34-36H,6-15H2,1-5H3/t19-,20+,22-,23+,25-,26-,27+,28+,29+,30+/m0/s1 | | Definition date: | 2021-09-22 | | Last modified: | 2022-09-16 | | Release date: | 2022-09-21 | | Identifier: | (22S)-14,17,20-trihydroxy-1,26-dioxo-5beta,6beta,9beta,17alpha-5,6:22,26-diepoxyergost-24-en-18-yl acetate |
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 | | JUF | | Name: | 2-azanyl-~{N}-(2-methoxyethyl)-5-phenyl-thiophene-3-carboxamide | | Formula: | C14 H16 N2 O2 S | | SMILES: | COCCNC(=O)c1cc(sc1N)c2ccccc2 | | InChi: | InChI=1S/C14H16N2O2S/c1-18-8-7-16-14(17)11-9-12(19-13(11)15)10-5-3-2-4-6-10/h2-6,9H,7-8,15H2,1H3,(H,16,17) | | Definition date: | 2022-05-09 | | Last modified: | 2022-08-22 | | Release date: | 2022-08-24 | | Identifier: | 2-azanyl-~{N}-(2-methoxyethyl)-5-phenyl-thiophene-3-carboxamide |
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 | | S4O | | Name: | 4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one | | Formula: | C13 H13 N3 O5 | | SMILES: | OC=1C=C(OC(=O)C=1)C(=O)N1Cc2n(C)nc(O)c2CC1 | | InChi: | InChI=1S/C13H13N3O5/c1-15-9-6-16(3-2-8(9)12(19)14-15)13(20)10-4-7(17)5-11(18)21-10/h4-5,17H,2-3,6H2,1H3,(H,14,19) | | Definition date: | 2022-06-23 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 4-hydroxy-6-(3-hydroxy-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carbonyl)-2H-pyran-2-one |
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 | | V2H | | Name: | (1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol | | Formula: | C28 H44 O2 | | SMILES: | OC3C(=C)/C(=CC=C1/CCCC2(C)C(C(/C=C/C(C)C(C)C)C)CCC12)CC(O)C3 | | InChi: | InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1 | | Synonyms: | 1-alpha-hydroxy-vitamin D2 | | Definition date: | 2008-07-02 | | Last modified: | 2021-03-01 | | Identifier: | (1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol |
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 | | PUA | | Name: | ADENYLATE-3'-PHOSPHATE-[[2'-DEOXY-URIDINE-5'-PHOSPHATE]-3'-PHOSPHATE] | | Formula: | C19 H27 N7 O20 P4 | | SMILES: | O=C1C=CN(C(=O)N1)C5OC(COP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O)C5 | | InChi: | InChI=1S/C19H27N7O20P4/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(28)15(45-48(33,34)35)10(43-18)5-41-49(36,37)46-50(38,39)44-8-3-12(25-2-1-11(27)24-19(25)29)42-9(8)4-40-47(30,31)32/h1-2,6-10,12,14-15,18,28H,3-5H2,(H,36,37)(H,38,39)(H2,20,21,22)(H,24,27,29)(H2,30,31,32)(H2,33,34,35)/t8-,9+,10+,12+,14+,15+,18+/m0/s1 | | Synonyms: | U-PI-A-PI | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (2R,3S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-[(phosphonooxy)methyl]tetrahydrofuran-3-yl dihydrogen diphosphate (non-preferred name) |
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 | | H8G | | Name: | N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea | | Formula: | C20 H26 N4 O | | SMILES: | CCN(CC)C(=O)NC3C=C2c4cccc1c4c(cn1)CC2N(C)C3 | | InChi: | InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1 | | Synonyms: | lisuride | | Definition date: | 2018-06-15 | | Last modified: | 2021-03-01 | | Release date: | 2018-08-29 | | Identifier: | N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea |
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 | | H8J | | Name: | (8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide | | Formula: | C21 H27 N3 O2 | | SMILES: | CCC(CO)NC(=O)C3C=C2c4cccc1c4c(cn1C)CC2N(C)C3 | | InChi: | InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1 | | Synonyms: | methysergide | | Definition date: | 2018-06-15 | | Last modified: | 2021-03-01 | | Release date: | 2018-08-29 | | Identifier: | (8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide |
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 | | M3R | | Name: | Methyl phosphonated L-Arginine | | Formula: | C7 H17 N4 O4 P | | SMILES: | O=P(O)(NC(C(=O)O)CCCNC(=[N@H])N)C | | InChi: | InChI=1S/C7H17N4O4P/c1-16(14,15)11-5(6(12)13)3-2-4-10-7(8)9/h5H,2-4H2,1H3,(H,12,13)(H4,8,9,10)(H2,11,14,15)/t5-/m0/s1 | | Synonyms: | (2S)-5-carbamimidamido-2-[(hydroxy-methyl-phosphoryl)amino]pentanoic acid | | Definition date: | 2009-03-20 | | Last modified: | 2021-03-01 | | Identifier: | N~2~-[(R)-hydroxy(methyl)phosphoryl]-L-arginine |
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 | | 08Y | | Name: | bromoergocryptine | | Formula: | C32 H40 Br N5 O5 | | SMILES: | Brc7nc6cccc5C4=CC(C(=O)NC1(OC3(O)N(C1=O)C(C(=O)N2CCCC23)CC(C)C)C(C)C)CN(C)C4Cc7c56 | | InChi: | InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 | | Synonyms: | bromocriptine | | Definition date: | 2011-10-31 | | Last modified: | 2021-03-01 | | Identifier: | (5alpha,5'beta)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman |
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 | | P5Q | | Name: | 1-(4-methylphenyl)-1,2,4-triazole | | Formula: | C9 H9 N3 | | SMILES: | Cc1ccc(cc1)n2cncn2 | | InChi: | InChI=1S/C9H9N3/c1-8-2-4-9(5-3-8)12-7-10-6-11-12/h2-7H,1H3 | | Definition date: | 2020-04-15 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 1-(4-methylphenyl)-1,2,4-triazole |
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 | | R7D | | Name: | N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide | | Formula: | C18 H18 F3 N3 O3 S | | SMILES: | SCC(C(NCc1ncccc1)=O)NC(C(c2ccc(cc2)C(F)(F)F)O)=O | | InChi: | InChI=1S/C18H18F3N3O3S/c19-18(20,21)12-6-4-11(5-7-12)15(25)17(27)24-14(10-28)16(26)23-9-13-3-1-2-8-22-13/h1-8,14-15,25,28H,9-10H2,(H,23,26)(H,24,27)/t14-,15+/m0/s1 | | Definition date: | 2020-02-04 | | Last modified: | 2020-07-31 | | Release date: | 2020-08-05 | | Identifier: | N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide |
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 | | H8D | | Name: | (8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide | | Formula: | C20 H25 N3 O2 | | SMILES: | c3ccc2C=1C(N(C)CC(C(NC(CO)CC)=O)C=1)Cc4c2c3nc4 | | InChi: | InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1 | | Synonyms: | methylergonovine | | Definition date: | 2018-06-15 | | Last modified: | 2020-06-17 | | Release date: | 2018-08-29 | | Identifier: | (8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide |
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 | | LZZ | | Name: | (3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one | | Formula: | C21 H32 O3 | | SMILES: | O=C(C4(O)C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C | | InChi: | InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1 | | Synonyms: | 17-Hydroxypregnenolone | | Definition date: | 2013-11-15 | | Last modified: | 2020-06-17 | | Release date: | 2014-10-22 | | Identifier: | (3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one |
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