 | | YTF | | Name: | ethyl (4~{S})-4,7-bis(azanyl)-7-oxidanylidene-heptanoate | | Formula: | C9 H18 N2 O3 | | SMILES: | CCOC(=O)CC[CH](N)CCC(N)=O | | InChi: | InChI=1S/C9H18N2O3/c1-2-14-9(13)6-4-7(10)3-5-8(11)12/h7H,2-6,10H2,1H3,(H2,11,12)/t7-/m0/s1 | | Definition date: | 2023-02-21 | | Last modified: | 2024-09-27 | | Release date: | 2023-03-01 | | Identifier: | ethyl (4~{S})-4,7-bis(azanyl)-7-oxidanylidene-heptanoate |
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 | | SRH | | Name: | ethyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate | | Formula: | C14 H17 N O3 | | SMILES: | CCOC(=O)CCC(=O)N1CCc2ccccc12 | | InChi: | InChI=1S/C14H17NO3/c1-2-18-14(17)8-7-13(16)15-10-9-11-5-3-4-6-12(11)15/h3-6H,2,7-10H2,1H3 | | Definition date: | 2020-11-30 | | Last modified: | 2024-09-27 | | Release date: | 2021-08-04 | | Identifier: | ethyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate |
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 | | URL | | Name: | [(2~{S})-2-azanyl-4-methyl-pentyl]carbamic acid | | Formula: | C7 H16 N2 O2 | | SMILES: | CC(C)C[CH](N)CNC(O)=O | | InChi: | InChI=1S/C7H16N2O2/c1-5(2)3-6(8)4-9-7(10)11/h5-6,9H,3-4,8H2,1-2H3,(H,10,11)/t6-/m0/s1 | | Definition date: | 2018-08-22 | | Last modified: | 2024-09-27 | | Release date: | 2021-02-17 | | Identifier: | [(2~{S})-2-azanyl-4-methyl-pentyl]carbamic acid |
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 | | W0L | | Name: | (1R,2S,5S)-3-[bis(4-chlorophenyl)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide | | Formula: | C29 H33 Cl2 N3 O4 | | SMILES: | CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | | InChi: | InChI=1S/C29H33Cl2N3O4/c1-29(2)22-14-34(25(24(22)29)27(37)33-21(15-35)13-18-11-12-32-26(18)36)28(38)23(16-3-7-19(30)8-4-16)17-5-9-20(31)10-6-17/h3-10,18,21-25,35H,11-15H2,1-2H3,(H,32,36)(H,33,37)/t18-,21-,22-,24-,25-/m0/s1 | | Definition date: | 2023-09-21 | | Last modified: | 2024-09-27 | | Release date: | 2024-09-25 | | Identifier: | (1R,2S,5S)-3-[bis(4-chlorophenyl)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide |
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 | | 45F | | Name: | (4S)-4-(prop-2-yn-1-yloxy)-L-proline | | Formula: | C8 H11 N O3 | | SMILES: | O=C(O)C1NCC(OCC#C)C1 | | InChi: | InChI=1S/C8H11NO3/c1-2-3-12-6-4-7(8(10)11)9-5-6/h1,6-7,9H,3-5H2,(H,10,11)/t6-,7-/m0/s1 | | Definition date: | 2015-02-09 | | Last modified: | 2024-09-27 | | Release date: | 2015-02-25 | | Identifier: | (4S)-4-(prop-2-yn-1-yloxy)-L-proline |
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 | | V64 | | Name: | tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate | | Formula: | C29 H48 N6 O7 | | SMILES: | O=C(OC(C)(C)C)NC1C(=O)NC(C(NC(CCC(NCCCCc2nnc(CC1)o2)=O)CO)=O)CC3CCCCC3 | | InChi: | InChI=1S/C29H48N6O7/c1-29(2,3)42-28(40)33-21-13-15-25-35-34-24(41-25)11-7-8-16-30-23(37)14-12-20(18-36)31-27(39)22(32-26(21)38)17-19-9-5-4-6-10-19/h19-22,36H,4-18H2,1-3H3,(H,30,37)(H,31,39)(H,32,38)(H,33,40)/t20-,21-,22-/m0/s1 | | Definition date: | 2015-08-31 | | Last modified: | 2024-09-27 | | Release date: | 2016-02-10 | | Identifier: | tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate |
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 | | WHL | | Name: | N,N'-(1,4-phenylene)diacetamide | | Formula: | C10 H12 N2 O2 | | SMILES: | O=C(C)Nc1ccc(cc1)NC(C)=O | | InChi: | InChI=1S/C10H12N2O2/c1-7(13)11-9-3-5-10(6-4-9)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14) | | Definition date: | 2022-05-04 | | Last modified: | 2024-09-27 | | Release date: | 2022-12-28 | | Identifier: | N,N'-(1,4-phenylene)diacetamide |
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 | | TYY | | Name: | 3-(4-HYDROXY-3-IMINO-6-OXO-CYCLOHEXA-1,4-DIENYL)-ALANINE | | Formula: | C9 H10 N2 O4 | | SMILES: | O=C1C=C(O)C(=[N@H])C=C1CC(C(=O)O)N | | InChi: | InChI=1S/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,13H,2,11H2,(H,14,15)/b10-5-/t6-/m0/s1 | | Definition date: | 1999-08-26 | | Last modified: | 2024-09-27 | | Identifier: | 3-[(3Z)-4-hydroxy-3-imino-6-oxocyclohexa-1,4-dien-1-yl]-L-alanine |
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 | | TYZ | | Name: | PARA ACETAMIDO BENZOIC ACID | | Formula: | C9 H9 N O3 | | SMILES: | O=C(Nc1ccc(cc1)C(=O)O)C | | InChi: | InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) | | Definition date: | 2004-08-07 | | Last modified: | 2024-09-27 | | Identifier: | 4-(acetylamino)benzoic acid |
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 | | YTH | | Name: | O-phosphono-L-allothreonine | | Formula: | C4 H10 N O6 P | | SMILES: | O=P(OC(C)C(N)C(=O)O)(O)O | | InChi: | InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3-/m0/s1 | | Definition date: | 2014-10-07 | | Last modified: | 2024-09-27 | | Release date: | 2014-12-03 | | Identifier: | O-phosphono-L-allothreonine |
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 | | V65 | | Name: | 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide | | Formula: | C21 H27 Cl N6 O2 | | SMILES: | Clc1ccc(cc1)CN(c2nc(nc(n2)C(=O)N)N3CCOCC3)C4CCCCC4 | | InChi: | InChI=1S/C21H27ClN6O2/c22-16-8-6-15(7-9-16)14-28(17-4-2-1-3-5-17)21-25-19(18(23)29)24-20(26-21)27-10-12-30-13-11-27/h6-9,17H,1-5,10-14H2,(H2,23,29) | | Definition date: | 2012-06-13 | | Last modified: | 2024-09-27 | | Release date: | 2013-05-08 | | Identifier: | 4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-(morpholin-4-yl)-1,3,5-triazine-2-carboxamide |
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 | | TZ0 | | Name: | 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one | | Formula: | C22 H22 N6 O3 | | SMILES: | COc1cc(OC)cc(c1)C#Cc3c2c(ncnc2N)n(n3)C4CN(CC4)C([C@H]=C)=O | | InChi: | InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 | | Definition date: | 2018-11-06 | | Last modified: | 2024-09-27 | | Release date: | 2019-01-16 | | Identifier: | 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one |
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 | | V66 | | Name: | tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate | | Formula: | C30 H50 N6 O7 | | SMILES: | O=C(OC(C)(C)C)NC2C(=O)NC(CC1CCCCC1)C(NC(CCC(NCCCCCc3nnc(CC2)o3)=O)CO)=O | | InChi: | InChI=1S/C30H50N6O7/c1-30(2,3)43-29(41)34-22-14-16-26-36-35-25(42-26)12-8-5-9-17-31-24(38)15-13-21(19-37)32-28(40)23(33-27(22)39)18-20-10-6-4-7-11-20/h20-23,37H,4-19H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,34,41)/t21-,22-,23-/m0/s1 | | Definition date: | 2015-08-31 | | Last modified: | 2024-09-27 | | Release date: | 2016-02-10 | | Identifier: | tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate |
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 | | ZG6 | | Name: | N-(3-methyl-1,2-oxazol-5-yl)acetamide | | Formula: | C6 H8 N2 O2 | | SMILES: | O=C(C)Nc1cc(C)no1 | | InChi: | InChI=1S/C6H8N2O2/c1-4-3-6(10-8-4)7-5(2)9/h3H,1-2H3,(H,7,9) | | Definition date: | 2023-06-23 | | Last modified: | 2024-09-27 | | Release date: | 2023-07-12 | | Identifier: | N-(3-methyl-1,2-oxazol-5-yl)acetamide |
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 | | SRM | | Name: | SIROHEME | | Formula: | C42 H44 Fe N4 O16 | | SMILES: | O=C(O)CCC=6C7=Cc1c(c(c2n1[Fe]84N5C(=CC3=C(CCC(=O)O)C(C(=C2)N34)(C)CC(=O)O)C(C(=C5C=C(C=6CC(=O)O)N78)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O | | InChi: | InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29 | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | {3,3',3'',3'''-[(8S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-8,13,22,24-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(4-)}iron |
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 | | T5N | | Name: | 2-(4-bromanylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide | | Formula: | C12 H16 Br N O2 S | | SMILES: | CC(C)(Oc1ccc(Br)cc1)C(=O)NCCS | | InChi: | InChI=1S/C12H16BrNO2S/c1-12(2,11(15)14-7-8-17)16-10-5-3-9(13)4-6-10/h3-6,17H,7-8H2,1-2H3,(H,14,15) | | Definition date: | 2020-12-15 | | Last modified: | 2024-09-27 | | Release date: | 2021-07-07 | | Identifier: | 2-(4-bromanylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide |
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 | | V69 | | Name: | (4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione | | Formula: | C23 H43 N3 O5 | | SMILES: | CCCCCC1CCCCCNC(CCC(NC(C(NC(O1)=O)CC(C)C)=O)CO)=O | | InChi: | InChI=1S/C23H43N3O5/c1-4-5-7-10-19-11-8-6-9-14-24-21(28)13-12-18(16-27)25-22(29)20(15-17(2)3)26-23(30)31-19/h17-20,27H,4-16H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t18-,19+,20-/m0/s1 | | Definition date: | 2016-09-30 | | Last modified: | 2024-09-27 | | Release date: | 2017-01-11 | | Identifier: | (4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione |
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 | | V6A | | Name: | selinexor, bound form | | Formula: | C17 H13 F6 N7 O | | SMILES: | c3n(CCC(NNc1cnccn1)=O)nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n3 | | InChi: | InChI=1S/C17H13F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h2-3,5-9H,1,4H2,(H,25,27)(H,28,31) | | Synonyms: | 3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide | | Definition date: | 2020-07-06 | | Last modified: | 2024-09-27 | | Release date: | 2021-01-27 | | Identifier: | 3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide |
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 | | XW1 | | Name: | (2S)-2-amino-7-ethoxy-7-oxoheptanoic acid | | Formula: | C9 H17 N O4 | | SMILES: | O=C(OCC)CCCCC(C(=O)O)N | | InChi: | InChI=1S/C9H17NO4/c1-2-14-8(11)6-4-3-5-7(10)9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1 | | Definition date: | 2011-06-14 | | Last modified: | 2024-09-27 | | Identifier: | (2S)-2-amino-7-ethoxy-7-oxoheptanoic acid |
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 | | URR | | Name: | N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide | | Formula: | C24 H37 N3 O9 S2 | | SMILES: | CC(C)CC(NC(=O)OCC(C)(C)S(=O)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C24H37N3O9S2/c1-15(2)12-18(27-23(31)36-14-24(3,4)37(32)17-8-6-5-7-9-17)21(29)26-19(22(30)38(33,34)35)13-16-10-11-25-20(16)28/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,33,34,35)/t16-,18-,19-,22-,37?/m0/s1 | | Definition date: | 2022-08-23 | | Last modified: | 2024-09-27 | | Release date: | 2022-09-07 | | Identifier: | (1S,2S)-2-[(N-{[2-(benzenesulfinyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | | SRO | | Name: | SEROTONIN | | Formula: | C10 H12 N2 O | | SMILES: | Oc1cc2c(cc1)ncc2CCN | | InChi: | InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 | | Synonyms: | 3-(2-AMINOETHYL)-1H-INDOL-5-OL | | Definition date: | 2007-07-11 | | Last modified: | 2024-09-27 | | Identifier: | 3-(2-aminoethyl)-1H-indol-5-ol |
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 | | XF8 | | Name: | (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | Formula: | C28 H42 N4 O9 S2 | | SMILES: | CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)(C(=O)NC1CC1)S(=O)(=O)O | | InChi: | InChI=1S/C28H42N4O9S2/c1-17(2)14-21(31-26(36)41-16-27(3,4)42-20-8-6-5-7-9-20)24(34)32-22(15-18-12-13-29-23(18)33)28(37,43(38,39)40)25(35)30-19-10-11-19/h5-9,17-19,21-22,37H,10-16H2,1-4H3,(H,29,33)(H,30,35)(H,31,36)(H,32,34)(H,38,39,40)/t18-,21-,22-,28-/m0/s1 | | Definition date: | 2022-11-14 | | Last modified: | 2024-09-27 | | Release date: | 2022-11-23 | | Identifier: | (2S,3S)-1-(cyclopropylamino)-2-hydroxy-3-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butane-2-sulfonic acid |
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 | | T5Q | | Name: | 2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide | | Formula: | C12 H15 F2 N O2 S | | SMILES: | CC(C)(Oc1cc(F)cc(F)c1)C(=O)NCCS | | InChi: | InChI=1S/C12H15F2NO2S/c1-12(2,11(16)15-3-4-18)17-10-6-8(13)5-9(14)7-10/h5-7,18H,3-4H2,1-2H3,(H,15,16) | | Definition date: | 2020-12-15 | | Last modified: | 2024-09-27 | | Release date: | 2021-07-07 | | Identifier: | 2-[3,5-bis(fluoranyl)phenoxy]-2-methyl-~{N}-(2-sulfanylethyl)propanamide |
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 | | UE1 | | Name: | (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-
1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate | | Formula: | C23 H27 N10 O13 S2 | | SMILES: | O=C1N(C(=NN1S(=O)(=O)NC(=O)NCC(C=O)NC(=O)C(=NOC(C([O-])=O)(C)C)/c2nc(sc2)N)c3ncc(O)c(O)c3)CC(O)CO | | InChi: | InChI=1S/C23H28N10O13S2/c1-23(2,19(40)41)46-30-16(13-9-47-20(24)28-13)18(39)27-10(7-34)4-26-21(42)31-48(44,45)33-22(43)32(6-11(36)8-35)17(29-33)12-3-14(37)15(38)5-25-12/h3,5,7,9-11,35-36,38H,4,6,8H2,1-2H3,(H2,24,28)(H,25,37)(H,27,39)(H,40,41)(H2,26,31,42)/p-1/b30-16-/t10-,11+/m0/s1 | | Synonyms: | MC-1 (open form) | | Definition date: | 2011-11-14 | | Last modified: | 2024-09-27 | | Identifier: | (4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate |
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 | | TKG | | Name: | 1-[[6-(1-$l^{1}-oxidanylethyl)-4-$l^{3}-oxidanylidene-2,3,6,8~{a}-tetrahydropteridin-2-yl]-$l^{2}-azanyl]ethanone | | Formula: | C10 H9 N5 O3 | | SMILES: | C(C)(NC1=Nc2c(C(=O)N1)nc(cn2)C(C)=O)=O | | InChi: | InChI=1S/C10H9N5O3/c1-4(16)6-3-11-8-7(13-6)9(18)15-10(14-8)12-5(2)17/h3H,1-2H3,(H2,11,12,14,15,17,18) | | Definition date: | 2020-03-24 | | Last modified: | 2024-09-27 | | Release date: | 2020-08-05 | | Identifier: | N-(6-acetyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide |
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