 | | KBF | | Name: | 3-oxidanyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]naphthalene-2-carboxamide | | Formula: | C16 H17 N O3 | | SMILES: | Oc1cc2ccccc2cc1C(=O)NC[CH]3CCCO3 | | InChi: | InChI=1S/C16H17NO3/c18-15-9-12-5-2-1-4-11(12)8-14(15)16(19)17-10-13-6-3-7-20-13/h1-2,4-5,8-9,13,18H,3,6-7,10H2,(H,17,19)/t13-/m1/s1 | | Synonyms: | 3-hydroxy-N-(tetrahydrofuran-2-ylmethyl)naphthalene-2-carboxamide | | Definition date: | 2018-02-22 | | Last modified: | 2021-03-01 | | Release date: | 2018-09-12 | | Identifier: | 3-oxidanyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]naphthalene-2-carboxamide |
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 | | 4M0 | | Name: | 2-azanyl-4-methyl-benzoic acid | | Formula: | C8 H9 N O2 | | SMILES: | O=C(O)c1ccc(cc1N)C | | InChi: | InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11) | | Synonyms: | 4-methylanthranilate | | Definition date: | 2014-02-06 | | Last modified: | 2021-03-01 | | Release date: | 2014-04-23 | | Identifier: | 2-amino-4-methylbenzoic acid |
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 | | 4M2 | | Name: | 3'-deoxy-3'-{[(2E)-3-(4-{[(4Z)-6-O-(6-deoxy-3,4-di-O-methyl-alpha-D-mannopyranosyl)-5-O-methyl-alpha-D-threo-hex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amino}-N,N-dimethyladenosine | | Formula: | C37 H50 N6 O14 | | SMILES: | c12ncnc(c1ncn2C6C(C(NC(C(=[C@H]c5ccc(OC4OC(=C(/COC3C(C(OC)C(C(O3)C)OC)O)OC)/C(O)C4O)cc5)C)=O)C(O6)CO)O)N(C)C | | InChi: | InChI=1S/C37H50N6O14/c1-17(34(49)41-23-21(13-44)56-35(25(23)45)43-16-40-24-32(42(3)4)38-15-39-33(24)43)12-19-8-10-20(11-9-19)55-37-27(47)26(46)30(57-37)22(50-5)14-53-36-28(48)31(52-7)29(51-6)18(2)54-36/h8-12,15-16,18,21,23,25-29,31,35-37,44-48H,13-14H2,1-7H3,(H,41,49)/b17-12+,30-22-/t18-,21-,23-,25-,26+,27+,28+,29-,31-,35-,36+,37+/m1/s1 | | Synonyms: | A201A | | Definition date: | 2015-04-14 | | Last modified: | 2021-03-01 | | Release date: | 2015-06-03 | | Identifier: | 3'-deoxy-3'-{[(2E)-3-(4-{[(4Z)-6-O-(6-deoxy-3,4-di-O-methyl-alpha-D-mannopyranosyl)-5-O-methyl-alpha-D-threo-hex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amino}-N,N-dimethyladenosine |
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 | | 4MU | | Name: | 7-hydroxy-4-methyl-2H-chromen-2-one | | Formula: | C10 H8 O3 | | SMILES: | O=C2Oc1cc(O)ccc1C(=C2)C | | InChi: | InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 | | Synonyms: | 4-methylumbelliferone | | Definition date: | 2008-11-06 | | Last modified: | 2021-03-01 | | Identifier: | 7-hydroxy-4-methyl-2H-chromen-2-one |
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 | | 4MW | | Name: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}butyl)acetamide | | Formula: | C38 H37 Cl N8 O7 S | | SMILES: | O=C(NCCCCNC(COc1cccc3c1C(N(C2C(NC(CC2)=O)=O)C3=O)=O)=O)CC4N=C(c6c(n5c4nnc5C)sc(c6C)C)c7ccc(cc7)Cl | | InChi: | InChI=1S/C38H37ClN8O7S/c1-19-20(2)55-38-31(19)33(22-9-11-23(39)12-10-22)42-25(34-45-44-21(3)46(34)38)17-29(49)40-15-4-5-16-41-30(50)18-54-27-8-6-7-24-32(27)37(53)47(36(24)52)26-13-14-28(48)43-35(26)51/h6-12,25-26H,4-5,13-18H2,1-3H3,(H,40,49)(H,41,50)(H,43,48,51)/t25-,26-/m0/s1 | | Synonyms: | DB-2-190 | | Definition date: | 2015-04-16 | | Last modified: | 2021-03-01 | | Release date: | 2015-11-18 | | Identifier: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}butyl)acetamide |
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 | | 4NS | | Name: | 4-nitrophenyl sulfate | | Formula: | C6 H5 N O6 S | | SMILES: | O=S(=O)(Oc1ccc(cc1)[N+]([O-])=O)O | | InChi: | InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12) | | Synonyms: | 4-nitrophenyl hydrogen sulfate | | Definition date: | 2009-02-03 | | Last modified: | 2021-03-01 | | Identifier: | 4-nitrophenyl hydrogen sulfate |
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 | | 4O1 | | Name: | N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide | | Formula: | C25 H32 Cl N5 O5 S | | SMILES: | Clc2ccc1cc(ccc1c2)S(=O)(=O)N(CC(=O)N)C3C(=O)N(CC3)C(C(=O)N4CCCN(C)CC4)C | | InChi: | InChI=1S/C25H32ClN5O5S/c1-17(24(33)29-10-3-9-28(2)12-13-29)30-11-8-22(25(30)34)31(16-23(27)32)37(35,36)21-7-5-18-14-20(26)6-4-19(18)15-21/h4-7,14-15,17,22H,3,8-13,16H2,1-2H3,(H2,27,32)/t17-,22-/m0/s1 | | Synonyms: | GTC000401 | | Definition date: | 2015-02-13 | | Last modified: | 2021-03-01 | | Release date: | 2015-09-30 | | Identifier: | N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide |
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 | | 4OA | | Name: | (3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic acid | | Formula: | C24 H40 O3 | | SMILES: | O=C(O)CCC(C4C3(C(C2C(C1(CCC(O)CC1CC2)C)CC3)CC4)C)C | | InChi: | InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 | | Synonyms: | Lithocholic acid | | Definition date: | 2008-12-01 | | Last modified: | 2021-03-01 | | Identifier: | (3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic acid |
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 | | KET | | Name: | 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID | | Formula: | C12 H16 N2 O9 P | | SMILES: | O=C(O)CC(/N=C/c1c(c[nH+]c(c1O)C)COP(=O)(O)O)C(=O)O | | InChi: | InChI=1S/C12H15N2O9P/c1-6-11(17)8(4-14-9(12(18)19)2-10(15)16)7(3-13-6)5-23-24(20,21)22/h3-4,9,17H,2,5H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/p+1/b14-4+/t9-/m0/s1 | | Synonyms: | PYRIDOXYLIDENE-ASPARTIC ACID-5-MONOPHOSPHATE | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridinium-4-yl}methylidene)-L-aspartic acid |
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 | | 4PI | | Name: | N-(4-METHYLBENZOYL)-4-BENZYLPIPERIDINE | | Formula: | C20 H23 N O | | SMILES: | O=C(c1ccc(cc1)C)N3CCC(Cc2ccccc2)CC3 | | InChi: | InChI=1S/C20H23NO/c1-16-7-9-19(10-8-16)20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3 | | Synonyms: | (4-BENZYLPIPERIDIN-1-YL)(P-TOLYL)METHANONE | | Definition date: | 2006-11-07 | | Last modified: | 2021-03-01 | | Identifier: | 4-benzyl-1-[(4-methylphenyl)carbonyl]piperidine |
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 | | KGD | | Name: | beta,psi-caroten-4-one | | Formula: | C40 H54 O | | SMILES: | C1(C)(CCC(C(=C1C=[C@H]C(=[C@H]C=[C@H]C(=[C@H]C=[C@H]C=C(/C)C=[C@H]/C=C(/C=[C@H]/C=C(/CCC=C(C)C)C)C)C)C)C)=O)C | | InChi: | InChI=1S/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(8)39(41)29-30-40(38,9)10/h11-12,14-19,21-28H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+ | | Synonyms: | Keto-gamma-carotene | | Definition date: | 2018-02-02 | | Last modified: | 2021-03-01 | | Release date: | 2018-05-02 | | Identifier: | beta,psi-caroten-4-one |
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 | | QZP | | Name: | 4-(2-methylpropyl)benzoic acid | | Formula: | C11 H14 O2 | | SMILES: | c1c(CC(C)C)ccc(C(O)=O)c1 | | InChi: | InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13) | | Synonyms: | 4-isobutylbenzoic acid | | Definition date: | 2020-01-20 | | Last modified: | 2021-03-01 | | Release date: | 2021-01-20 | | Identifier: | 4-(2-methylpropyl)benzoic acid |
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 | | R07 | | Name: | 1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione | | Formula: | C24 H20 F3 N3 O3 S | | SMILES: | C1(=O)C=CN5C(=C1O)C(=O)N(CN5C3c2ccccc2SCc4c3cccc4)C(C(F)(F)F)C | | InChi: | InChI=1S/C24H20F3N3O3S/c1-14(24(25,26)27)28-13-30(29-11-10-18(31)22(32)21(29)23(28)33)20-16-7-3-2-6-15(16)12-34-19-9-5-4-8-17(19)20/h2-11,14,20,32H,12-13H2,1H3/t14-,20+/m1/s1 | | Synonyms: | RO-7 | | Definition date: | 2017-05-11 | | Last modified: | 2021-03-01 | | Release date: | 2018-04-11 | | Identifier: | 1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione |
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 | | 4S7 | | Name: | 1-{3-[(R)-hydroxy(octadecyloxy)phosphoryl]propyl}triaza-1,2-dien-2-ium | | Formula: | C21 H45 N3 O3 P | | SMILES: | C(CP(O)(=O)OCCCCCCCCCCCCCCCCCC)CN=[N+]=N | | InChi: | InChI=1S/C21H44N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-28(25,26)21-18-19-23-24-22/h22H,2-21H2,1H3/p+1 | | Synonyms: | octadecyl hydrogen (R)-(3-azidopropyl)phosphonate | | Definition date: | 2015-05-20 | | Last modified: | 2021-03-01 | | Release date: | 2016-05-25 | | Identifier: | 1-{3-[(R)-hydroxy(octadecyloxy)phosphoryl]propyl}triaza-1,2-dien-2-ium |
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 | | R14 | | Name: | N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide] | | Formula: | C43 H47 N11 O2 | | SMILES: | O=C(Nc1cccc(c1)c2nnn(c2)c7cc6nc3c(ccc(c3)n4nnc(c4)c5cccc(NC(=O)CCN(CC)CC)c5)cc6cc7)CCN(CC)CC | | InChi: | InChI=1S/C43H47N11O2/c1-5-51(6-2)21-19-42(55)44-34-13-9-11-30(24-34)40-28-53(49-47-40)36-17-15-32-23-33-16-18-37(27-39(33)46-38(32)26-36)54-29-41(48-50-54)31-12-10-14-35(25-31)45-43(56)20-22-52(7-3)8-4/h9-18,23-29H,5-8,19-22H2,1-4H3,(H,44,55)(H,45,56) | | Synonyms: | triazole-acridine conjugate | | Definition date: | 2010-04-19 | | Last modified: | 2021-03-01 | | Identifier: | N,N'-[acridine-3,6-diylbis(1H-1,2,3-triazole-1,4-diylbenzene-3,1-diyl)]bis[3-(diethylamino)propanamide] |
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 | | 4T4 | | Name: | (S)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4S)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one | | Formula: | C38 H47 Cl N4 O4 | | SMILES: | CN6CCN(C5CCC(CN(c1ccc(cc1)N3C(c2ccc(Cl)cc2)c4c(CC3=O)cc(c(c4)OC(C)C)OC)C)CC5)CC6=O | | InChi: | InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26-,31-,38-/m0/s1 | | Synonyms: | NVP-CGM097 | | Definition date: | 2015-05-21 | | Last modified: | 2021-03-01 | | Release date: | 2015-07-29 | | Identifier: | (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-(methyl{[trans-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl}amino)phenyl]-7-(propan-2-yloxy)-1,4-dihydroisoquinolin-3(2H)-one |
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 | | R1T | | Name: | 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1R)-1-HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIPHOSPHATE | | Formula: | C15 H23 N3 O8 P2 S | | SMILES: | O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)C(O)C | | InChi: | InChI=1S/C15H23N3O8P2S/c1-8-12(6-11-7-17-10(3)18-15(11)16)14(9(2)19)29-13(8)4-5-25-28(23,24)26-27(20,21)22/h7,9,19H,4-6H2,1-3H3,(H,23,24)(H2,16,17,18)(H2,20,21,22)/t9-/m1/s1 | | Synonyms: | 2-[(1R)-1-HYDROXYETHYL]-3-DEAZA-THDP | | Definition date: | 2007-06-18 | | Last modified: | 2021-03-01 | | Identifier: | 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1R)-1-hydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate |
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 | | 4TD | | Name: | (2S)-1-[3-[(2S)-2-oxidanylpropoxy]-2-[[(2S)-2-oxidanylpropoxy]methyl]-2-[[(2R)-2-oxidanylpropoxy]methyl]propoxy]propan-2-ol | | Formula: | C17 H36 O8 | | SMILES: | O(CC(O)C)CC(COCC(O)C)(COCC(O)C)COCC(O)C | | InChi: | InChI=1S/C17H36O8/c1-13(18)5-22-9-17(10-23-6-14(2)19,11-24-7-15(3)20)12-25-8-16(4)21/h13-16,18-21H,5-12H2,1-4H3/t13-,14-,15-,16+/m0/s1 | | Synonyms: | tetraerythritol propoxylate | | Definition date: | 2014-01-08 | | Last modified: | 2021-03-01 | | Release date: | 2014-04-09 | | Identifier: | (2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2S)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol (non-preferred name) |
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 | | R21 | | Name: | 2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide | | Formula: | C16 H17 Cl N2 O4 S | | SMILES: | Clc1cc(ccc1O)CC(=O)NCCc2ccc(cc2)S(=O)(=O)N | | InChi: | InChI=1S/C16H17ClN2O4S/c17-14-9-12(3-6-15(14)20)10-16(21)19-8-7-11-1-4-13(5-2-11)24(18,22)23/h1-6,9,20H,7-8,10H2,(H,19,21)(H2,18,22,23) | | Synonyms: | 2-(3-chloro-4-hydroxyphenyl)-N-(4-sulfamoylphenethyl)acetamide | | Definition date: | 2010-06-14 | | Last modified: | 2021-03-01 | | Identifier: | 2-(3-chloro-4-hydroxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide |
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 | | R27 | | Name: | N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide | | Formula: | C46 H73 N3 O12 | | SMILES: | C4C(C=C(/C)C3C(C)C(CC(=NNC(=O)C)C(C=C(CC(C)CC(OC)C1C(OC)CC(C(O1)(O)C(C(N2C(CCCC2)C(O3)=O)=O)=O)C)C)C[C@H]=C)O)CCC(C4OC)O | | InChi: | InChI=1S/C46H73N3O12/c1-11-14-33-20-26(2)19-27(3)21-39(58-9)42-40(59-10)23-29(5)46(56,61-42)43(53)44(54)49-18-13-12-15-35(49)45(55)60-41(30(6)37(52)25-34(33)48-47-31(7)50)28(4)22-32-16-17-36(51)38(24-32)57-8/h11,20,22,27,29-30,32-33,35-42,51-52,56H,1,12-19,21,23-25H2,2-10H3,(H,47,50)/b26-20+,28-22+,48-34-/t27-,29+,30+,32-,33+,35-,36+,37-,38+,39-,40-,41+,42+,46+/m0/s1 | | Synonyms: | APX879 | | Definition date: | 2020-01-23 | | Last modified: | 2021-03-01 | | Release date: | 2020-12-16 | | Identifier: | N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide |
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 | | 629 | | Name: | [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID | | Formula: | C17 H25 N3 O9 | | SMILES: | O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)CO | | InChi: | InChI=1S/C17H25N3O9/c18-10(5-8-1-3-9(22)4-2-8)15(25)19-12(16(26)27)13-14(24)17(28,7-21)11(23)6-20(13)29/h1-4,10-14,21-24,28-29H,5-7,18H2,(H,19,25)(H,26,27)/t10-,11-,12-,13-,14-,17-/m0/s1 | | Synonyms: | SB-239629 | | Definition date: | 2001-07-05 | | Last modified: | 2021-03-01 | | Identifier: | (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)ethanoic acid |
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 | | R47 | | Name: | N-[(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alpha-glutamyl-L-alpha-glutamine | | Formula: | C35 H35 Br Cl N4 O10 P | | SMILES: | O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc4onc(c3ccc(c2cccc(Cl)c2)cc3)c4)CCC(=O)O | | InChi: | InChI=1S/C35H35BrClN4O10P/c36-24-8-10-27(11-9-24)52(49,50)19-23(34(47)40-29(13-15-32(44)45)35(48)39-28(33(38)46)12-14-31(42)43)17-26-18-30(41-51-26)21-6-4-20(5-7-21)22-2-1-3-25(37)16-22/h1-11,16,18,23,28-29H,12-15,17,19H2,(H2,38,46)(H,39,48)(H,40,47)(H,42,43)(H,44,45)(H,49,50)/t23-,28+,29+/m1/s1 | | Synonyms: | RXP470.1 | | Definition date: | 2012-09-14 | | Last modified: | 2021-03-01 | | Release date: | 2013-02-01 | | Identifier: | N-[(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alpha-glutamyl-L-alpha-glutamine |
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 | | R48 | | Name: | 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea | | Formula: | C29 H30 N8 O | | SMILES: | O=C(Nc3cccc(Nc2ncnc1c2cc(N)cc1)c3)Nc5cc(nn5c4ccc(cc4)C)C(C)(C)C | | InChi: | InChI=1S/C29H30N8O/c1-18-8-11-22(12-9-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-7-5-6-20(15-21)33-27-23-14-19(30)10-13-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38) | | Synonyms: | 1-(3-(6-aminoquinazolin-4-ylamino)phenyl)-3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea | | Definition date: | 2009-03-06 | | Last modified: | 2021-03-01 | | Identifier: | 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea |
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 | | 64U | | Name: | 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide | | Formula: | C21 H30 Cl N3 O2 | | SMILES: | O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(N)CC2CCCCC2)CCC3 | | InChi: | InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1 | | Synonyms: | (2S)-1-((2R)-2-amino-3-cyclohexyl-propanoyl)-N-((3-chlorophenyl)methyl)pyrrolidine-2-carboxamide | | Definition date: | 2008-07-23 | | Last modified: | 2021-03-01 | | Identifier: | 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide |
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 | | 655 | | Name: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE | | Formula: | C19 H20 N4 O2 | | SMILES: | [O-]c4c(OC1CCCC1)cccc4c3nc2cc(ccc2n3)C(=[NH2+])N | | InChi: | InChI=1S/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,24H,1-2,4-5H2,(H3,20,21)(H,22,23) | | Synonyms: | CRA_10655 | | Definition date: | 2003-03-14 | | Last modified: | 2021-03-01 | | Identifier: | 2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-(cyclopentyloxy)phenolate |
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