 | | JRM | | Name: | methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate | | Formula: | C15 H16 N2 O3 S | | SMILES: | n1c(N(CC(=O)OC)C(CC)=O)scc1c2ccccc2 | | InChi: | InChI=1S/C15H16N2O3S/c1-3-13(18)17(9-14(19)20-2)15-16-12(10-21-15)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3 | | Definition date: | 2018-09-18 | | Last modified: | 2024-09-27 | | Release date: | 2019-02-20 | | Identifier: | methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate |
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 | | JS0 | | Name: | [8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol | | Formula: | C20 H25 N3 O2 | | SMILES: | OCc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1 | | InChi: | InChI=1S/C20H25N3O2/c1-2-9-22-11-13-23(14-12-22)10-4-15-25-19-6-3-5-17-7-8-18(16-24)21-20(17)19/h1,3,5-8,24H,4,9-16H2 | | Synonyms: | 8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde | | Definition date: | 2022-05-09 | | Last modified: | 2024-09-27 | | Release date: | 2023-02-01 | | Identifier: | [8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol |
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 | | 37O | | Name: | N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide | | Formula: | C35 H40 N8 O4 | | SMILES: | O=C(Nc1ccc(cc1)CN4c2nc(ncc2CN(c3cc(OC)cc(OC)c3)C4=O)Nc5ccc(cc5)N6CCN(C)CC6)CC | | InChi: | InChI=1S/C35H40N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h6-13,18-21H,5,14-17,22-23H2,1-4H3,(H,37,44)(H,36,38,39) | | Definition date: | 2014-07-01 | | Last modified: | 2024-09-27 | | Release date: | 2014-10-29 | | Identifier: | N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide |
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 | | 37Q | | Name: | N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide | | Formula: | C20 H16 N6 O | | SMILES: | O=C(C=C)Nc1ccc2ncn(c2c1)c4nc(Nc3ccccc3)cnc4 | | InChi: | InChI=1S/C20H16N6O/c1-2-20(27)24-15-8-9-16-17(10-15)26(13-22-16)19-12-21-11-18(25-19)23-14-6-4-3-5-7-14/h2-13H,1H2,(H,23,25)(H,24,27) | | Definition date: | 2014-07-01 | | Last modified: | 2024-09-27 | | Release date: | 2015-01-14 | | Identifier: | N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide |
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 | | 38A | | Name: | (2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol | | Formula: | C12 H18 O3 | | SMILES: | OCc1c(c(c(c(c1C)CO)C)CO)C | | InChi: | InChI=1S/C12H18O3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h13-15H,4-6H2,1-3H3 | | Definition date: | 2014-07-03 | | Last modified: | 2024-09-27 | | Release date: | 2015-02-04 | | Identifier: | (2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol |
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 | | JT0 | | Name: | 2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide | | Formula: | C16 H19 Cl N2 O3 S | | SMILES: | C(=O)(CCl)N(CCCOC)c2scc(c1ccc(cc1)OC)n2 | | InChi: | InChI=1S/C16H19ClN2O3S/c1-21-9-3-8-19(15(20)10-17)16-18-14(11-23-16)12-4-6-13(22-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3 | | Definition date: | 2019-07-10 | | Last modified: | 2024-09-27 | | Release date: | 2020-01-08 | | Identifier: | 2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide |
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 | | JT2 | | Name: | 4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide | | Formula: | C13 H18 N4 S2 | | SMILES: | C[CH](CN)Nc1cc(CS)cc2sc(cc12)C(N)=N | | InChi: | InChI=1S/C13H18N4S2/c1-7(5-14)17-10-2-8(6-18)3-11-9(10)4-12(19-11)13(15)16/h2-4,7,17-18H,5-6,14H2,1H3,(H3,15,16)/t7-/m0/s1 | | Definition date: | 2019-03-26 | | Last modified: | 2024-09-27 | | Release date: | 2020-06-17 | | Identifier: | 4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide |
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 | | JT7 | | Name: | N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide | | Formula: | C19 H30 B Cl N2 O5 | | SMILES: | Clc1c(C(NC(C(NC(CC(C)C)B(O)O)=O)CC(C)C)=O)ccc(OC)c1 | | InChi: | InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1 | | Definition date: | 2017-11-01 | | Last modified: | 2024-09-27 | | Release date: | 2019-06-26 | | Identifier: | N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide |
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 | | 38X | | Name: | N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide | | Formula: | C37 H46 N4 O5 | | SMILES: | O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)CC5CCCCC5 | | InChi: | InChI=1S/C37H46N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h7-10,13-16,20,22,24-25,32-33,38,42H,4-6,11-12,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1 | | Definition date: | 2014-07-09 | | Last modified: | 2024-09-27 | | Release date: | 2014-07-23 | | Identifier: | N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide |
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 | | 39V | | Name: | N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide | | Formula: | C37 H40 N4 O5 | | SMILES: | O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)Cc5ccccc5 | | InChi: | InChI=1S/C37H40N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h4-16,20,22,24,32-33,38,42H,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1 | | Definition date: | 2014-07-13 | | Last modified: | 2024-09-27 | | Release date: | 2014-07-23 | | Identifier: | N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide |
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 | | JUG | | Name: | 5-hydroxynaphthalene-1,4-dione | | Formula: | C10 H6 O3 | | SMILES: | O=C2c1c(c(O)ccc1)C(=O)C=C2 | | InChi: | InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H | | Synonyms: | Juglone | | Definition date: | 2007-11-01 | | Last modified: | 2024-09-27 | | Identifier: | 5-hydroxynaphthalene-1,4-dione |
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 | | 39Y | | Name: | (2E,5S)-5-methylhept-2-enoic acid | | Formula: | C8 H14 O2 | | SMILES: | O=C(O)/C=C/CC(CC)C | | InChi: | InChI=1S/C8H14O2/c1-3-7(2)5-4-6-8(9)10/h4,6-7H,3,5H2,1-2H3,(H,9,10)/b6-4+/t7-/m0/s1 | | Definition date: | 2014-07-14 | | Last modified: | 2024-09-27 | | Release date: | 2014-10-08 | | Identifier: | (2E,5S)-5-methylhept-2-enoic acid |
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 | | 3A0 | | Name: | (2S,4S)-4-methylpiperidine-2-carboxylic acid | | Formula: | C7 H13 N O2 | | SMILES: | O=C(O)C1NCCC(C)C1 | | InChi: | InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m0/s1 | | Definition date: | 2014-07-14 | | Last modified: | 2024-09-27 | | Release date: | 2014-10-08 | | Identifier: | (2S,4S)-4-methylpiperidine-2-carboxylic acid |
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 | | 3A5 | | Name: | (2Z,4S)-3-AZA-5-CARBOXYL-2-METHYL-4(METHYLCARBOXY)PENT-2-ENOYL | | Formula: | C8 H11 N O6 | | SMILES: | O=C(OC)C(/N=C(/C(=O)O)C)CC(=O)O | | InChi: | InChI=1S/C8H11NO6/c1-4(7(12)13)9-5(3-6(10)11)8(14)15-2/h5H,3H2,1-2H3,(H,10,11)(H,12,13)/b9-4+/t5-/m0/s1 | | Definition date: | 2012-03-28 | | Last modified: | 2024-09-27 | | Release date: | 2012-10-26 | | Identifier: | (3S)-3-[(E)-(1-carboxyethylidene)amino]-4-methoxy-4-oxobutanoic acid (non-preferred name) |
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 | | JUU | | Name: | [(2~{R},3~{S})-3-azanyl-2-oxidanyl-4-phenyl-butyl]-(phenylmethyl)carbamic acid | | Formula: | C18 H22 N2 O3 | | SMILES: | N[CH](Cc1ccccc1)[CH](O)CN(Cc2ccccc2)C(O)=O | | InChi: | InChI=1S/C18H22N2O3/c19-16(11-14-7-3-1-4-8-14)17(21)13-20(18(22)23)12-15-9-5-2-6-10-15/h1-10,16-17,21H,11-13,19H2,(H,22,23)/t16-,17+/m0/s1 | | Definition date: | 2023-08-09 | | Last modified: | 2024-09-27 | | Release date: | 2024-01-31 | | Identifier: | [(2~{R},3~{S})-3-azanyl-2-oxidanyl-4-phenyl-butyl]-(phenylmethyl)carbamic acid |
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 | | 3AH | | Name: | [HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE | | Formula: | C8 H11 N7 O2 | | SMILES: | O=C(O)C(N)Cc2ncn(c1nc(nn1)N)c2 | | InChi: | InChI=1S/C8H11N7O2/c9-5(6(16)17)1-4-2-15(3-11-4)8-12-7(10)13-14-8/h2-3,5H,1,9H2,(H,16,17)(H3,10,12,13,14)/t5-/m0/s1 | | Definition date: | 1999-12-01 | | Last modified: | 2024-09-27 | | Identifier: | 1-(3-amino-1H-1,2,4-triazol-5-yl)-L-histidine |
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 | | 3AZ | | Name: | 3-(aminomethyl)benzoic acid | | Formula: | C8 H9 N O2 | | SMILES: | O=C(O)c1cccc(c1)CN | | InChi: | InChI=1S/C8H9NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H,10,11) | | Definition date: | 2010-10-14 | | Last modified: | 2024-09-27 | | Identifier: | 3-(aminomethyl)benzoic acid |
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 | | JVP | | Name: | 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide | | Formula: | C22 H20 F2 N6 O2 | | SMILES: | c3cc(c1nn(c(c1C(=O)N)N)C2CCCN(C#N)C2)ccc3Oc4ccc(cc4F)F | | InChi: | InChI=1S/C22H20F2N6O2/c23-14-5-8-18(17(24)10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m1/s1 | | Definition date: | 2018-10-04 | | Last modified: | 2024-09-27 | | Release date: | 2019-01-30 | | Identifier: | 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide |
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 | | 3BC | | Name: | TERT-BUTYL
[(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3-(CYCLOPROPYLMETHYL)-12-METHYL-4,5,8,11-TETRAOXO-10-PHENYL-2,6,9,12-TETRAAZATRIDECAN-1
-OYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEX-3-YL}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE | | Formula: | C38 H56 N6 O8 | | SMILES: | O=C(N4C(C(=O)NC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)CC2CC2)C3C(C)(C3C4)C)C(NC(=O)OC(C)(C)C)C(C)(C)C | | InChi: | InChI=1S/C38H56N6O8/c1-36(2,3)30(42-35(51)52-37(4,5)6)34(50)44-20-23-26(38(23,7)8)28(44)31(47)40-24(18-21-16-17-21)29(46)32(48)39-19-25(45)41-27(33(49)43(9)10)22-14-12-11-13-15-22/h11-15,21,23-24,26-28,30H,16-20H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24-,26-,27-,28-,30+/m0/s1 | | Synonyms: | N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE | | Definition date: | 2006-01-20 | | Last modified: | 2024-09-27 | | Identifier: | tert-butyl [(1S)-1-{[(1R,2S,5S)-2-({(1S)-1-(cyclopropylmethyl)-3-[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino]-2,3-dioxopropyl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]carbonyl}-2,2-dimethylpropyl]carbamate |
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 | | 3BL | | Name: | (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal | | Formula: | C29 H34 N4 O2 | | SMILES: | O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4C3)Cc5cncn5 | | InChi: | InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27+,28+/m1/s1 | | Definition date: | 2014-07-18 | | Last modified: | 2024-09-27 | | Release date: | 2015-02-18 | | Identifier: | (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal |
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 | | 3BV | | Name: | N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide | | Formula: | C40 H61 N5 O7 | | SMILES: | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)C(C)CO)Cc1ccccc1)CC(C)C)CCc2ccccc2)CN3CCOCC3 | | InChi: | InChI=1S/C40H61N5O7/c1-27(2)22-33(37(48)29(5)26-46)42-40(51)35(24-31-14-10-7-11-15-31)44-39(50)34(23-28(3)4)43-38(49)32(17-16-30-12-8-6-9-13-30)41-36(47)25-45-18-20-52-21-19-45/h6-15,27-29,32-35,37,46,48H,16-26H2,1-5H3,(H,41,47)(H,42,51)(H,43,49)(H,44,50)/t29-,32+,33+,34+,35+,37+/m1/s1 | | Synonyms: | CARFILZOMIB, bound form | | Definition date: | 2014-07-23 | | Last modified: | 2024-09-27 | | Release date: | 2015-02-04 | | Identifier: | N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide |
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 | | 3BY | | Name: | 1-methyl-L-proline | | Formula: | C6 H11 N O2 | | SMILES: | O=C(O)C1CCCN1C | | InChi: | InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 | | Definition date: | 2014-07-23 | | Last modified: | 2024-09-27 | | Release date: | 2015-07-15 | | Identifier: | 1-methyl-L-proline |
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 | | LJN | | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[4-(acetamidomethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | | Formula: | C10 H17 N4 O8 P | | SMILES: | CC(=O)NCc1cn(nn1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O | | InChi: | InChI=1S/C10H17N4O8P/c1-5(15)11-2-6-3-14(13-12-6)10-9(17)8(16)7(22-10)4-21-23(18,19)20/h3,7-10,16-17H,2,4H2,1H3,(H,11,15)(H2,18,19,20)/t7-,8-,9-,10-/m1/s1 | | Definition date: | 2019-08-20 | | Last modified: | 2024-09-27 | | Release date: | 2020-03-18 | | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[4-(acetamidomethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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 | | 3CD | | Name: | 3-(CHLOROACETYL) PYRIDINE ADENINE DINUCLEOTIDE | | Formula: | C22 H28 Cl N6 O14 P2 | | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cccc(c5)C(=O)CCl)[CH](O)[CH]3O | | InChi: | InChI=1S/C22H27ClN6O14P2/c23-4-11(30)10-2-1-3-28(5-10)21-17(33)15(31)12(41-21)6-39-44(35,36)43-45(37,38)40-7-13-16(32)18(34)22(42-13)29-9-27-14-19(24)25-8-26-20(14)29/h1-3,5,8-9,12-13,15-18,21-22,31-34H,4,6-7H2,(H3-,24,25,26,35,36,37,38)/p+1/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1 | | Synonyms: | 3-CAPAD | | Definition date: | 2010-02-10 | | Last modified: | 2024-09-27 | | Identifier: | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-[3-(2-chloroethanoyl)pyridin-1-ium-1-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate |
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 | | 3CF | | Name: | 3-cyano-L-phenylalanine | | Formula: | C10 H10 N2 O2 | | SMILES: | O=C(O)C(N)Cc1cccc(C#N)c1 | | InChi: | InChI=1S/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1 | | Definition date: | 2010-09-07 | | Last modified: | 2024-09-27 | | Identifier: | 3-cyano-L-phenylalanine |
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