 | | VDB | | 表記: | (1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol | | 組成式: | C28 H46 O5 S | | SMILES: | O(CCO)C3C(O)C/C(=C/C=C1CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)CC3O | | InChi: | InChI=1S/C28H46O5S/c1-5-28(32,6-2)18-34-19(3)22-11-12-23-21(8-7-13-27(22,23)4)10-9-20-16-24(30)26(25(31)17-20)33-15-14-29/h9-11,19,23-26,29-32H,5-8,12-18H2,1-4H3/b20-9-,21-10+/t19-,23+,24-,25-,26-,27-/m1/s1 | | 別名: | (20R)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3 | | 定義日: | 2008-04-09 | | 最終更新日: | 2021-03-13 | | 識別子（ID）: | (1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol |
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 | | OV2 | | 表記: | N-hexanoyl-L-valyl-N~1~-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide | | 組成式: | C27 H52 N4 O6 | | SMILES: | O=C(NC(C(O)C(CO)C)CC(C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C | | InChi: | InChI=1S/C27H52N4O6/c1-9-10-11-12-22(33)30-24(18(4)5)27(37)28-20(13-14-23(34)31(7)8)26(36)29-21(15-17(2)3)25(35)19(6)16-32/h17-21,24-25,32,35H,9-16H2,1-8H3,(H,28,37)(H,29,36)(H,30,33)/t19-,20+,21+,24+,25+/m1/s1 | | 別名: | Carmaphycin A analogue, bound from | | 定義日: | 2012-12-10 | | 最終更新日: | 2021-03-13 | | 公開日: | 2014-01-29 | | 識別子（ID）: | N-hexanoyl-L-valyl-N~1~-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide |
|
 | | TDI | | 表記: | (3R,4S)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-[(METHYLSULFANYL)METHYL]PYRROLIDIN-3-OL | | 組成式: | C13 H19 N5 O S | | SMILES: | S(C)CC3CN(Cc2cnc1c2ncnc1N)CC3O | | InChi: | InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1 | | 別名: | (3R,4S)-1-[9-DEAZAADENIN-9-YL)METHYL]-3-HYDROXY-4-(METHYLTHIOMETHYL)PYRROLIDINE | | 定義日: | 2004-12-13 | | 最終更新日: | 2021-03-13 | | 識別子（ID）: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol |
|
 | | 0GE | | 表記: | N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha-glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]glycinamide | | 組成式: | C26 H38 Cl N7 O7 S | | SMILES: | ClCC(O)C(NC(=O)CNC(=O)C(NS(=O)(=O)c2cccc1c(cccc12)N(C)C)CCC(=O)O)CCCNC(=[N@H])N | | InChi: | InChI=1S/C26H38ClN7O7S/c1-34(2)20-9-3-7-17-16(20)6-4-10-22(17)42(40,41)33-19(11-12-24(37)38)25(39)31-15-23(36)32-18(21(35)14-27)8-5-13-30-26(28)29/h3-4,6-7,9-10,18-19,21,33,35H,5,8,11-15H2,1-2H3,(H,31,39)(H,32,36)(H,37,38)(H4,28,29,30)/t18-,19-,21+/m0/s1 | | 別名: | 1,5-DANSYL-GLU-GLY-ARG-CHLOROMETHYL KETONE, bound form | | 定義日: | 2008-09-14 | | 最終更新日: | 2021-03-13 | | 識別子（ID）: | N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha-glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]glycinamide |
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 | | OFF | | 表記: | 2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID | | 組成式: | C23 H20 O10 | | SMILES: | O=C(O)C(OC(=O)C=Cc1ccc(O)cc1)C(OC(=O)/C=C/c2ccc(O)cc2)CC(=O)O | | InChi: | InChI=1S/C23H20O10/c24-16-7-1-14(2-8-16)5-11-20(28)32-18(13-19(26)27)22(23(30)31)33-21(29)12-6-15-3-9-17(25)10-4-15/h1-12,18,22,24-25H,13H2,(H,26,27)(H,30,31)/b11-5+,12-6+/t18-,22+/m0/s1 | | 別名: | 2,3-BIS((E)-3-(4-HYDROXYPHENYL)ACRYLOYLOXY)PENTANEDIOIC ACID | | 定義日: | 2007-01-26 | | 最終更新日: | 2021-03-13 | | 識別子（ID）: | 2-deoxy-3,4-bis-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-L-threo-pentaric acid |
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 | | POU | | 表記: | Peloruside A | | 組成式: | C27 H48 O11 | | SMILES: | O=C1OC(C(=C/C(CC)CO)C)CC(OC)CC(O)C(C)(C)C2(O)OC(CC(OC)C1O)CC(OC)C2O | | InChi: | InChI=1S/C27H48O11/c1-8-16(14-28)9-15(2)19-10-17(34-5)13-22(29)26(3,4)27(33)24(31)21(36-7)12-18(38-27)11-20(35-6)23(30)25(32)37-19/h9,16-24,28-31,33H,8,10-14H2,1-7H3/b15-9-/t16-,17-,18+,19+,20-,21-,22+,23+,24-,27+/m1/s1 | | 別名: | (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(2Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one | | 定義日: | 2014-01-31 | | 最終更新日: | 2021-03-13 | | 公開日: | 2014-03-26 | | 識別子（ID）: | (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(2Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one |
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 | | RBP | | 表記: | (3R,4R)-4-(4-BROMOPHENYL)-3-(2-NAPHTHYLMETHOXY)PIPERIDINE | | 組成式: | C22 H22 Br N O | | SMILES: | Brc1ccc(cc1)C4CCNCC4OCc3cc2ccccc2cc3 | | InChi: | InChI=1S/C22H22BrNO/c23-20-9-7-18(8-10-20)21-11-12-24-14-22(21)25-15-16-5-6-17-3-1-2-4-19(17)13-16/h1-10,13,21-22,24H,11-12,14-15H2/t21-,22+/m1/s1 | | 別名: | TRANS-(3R,4R)-2-NAPHTYL-METHOXY-4-(4-BROMOPHENYL)-PIPERIDINE | | 定義日: | 2003-06-25 | | 最終更新日: | 2021-03-13 | | 識別子（ID）: | (3R,4R)-4-(4-bromophenyl)-3-(naphthalen-2-ylmethoxy)piperidine |
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 | | LLJ | | 表記: | 6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14(37),15,17(36),27,29,31,34-decaene | | 組成式: | C32 H44 N4 O2 | | SMILES: | O4CC[NH2+]Cc2cc1cc(ccc1cc2)C[NH2+]CCOCC[NH2+]Cc5ccc3c(cc(cc3)C[NH2+]CC4)c5 | | InChi: | InChI=1S/C32H40N4O2/c1-5-29-6-2-26-18-31(29)17-25(1)21-33-9-13-37-14-10-35-23-27-3-7-30-8-4-28(20-32(30)19-27)24-36-12-16-38-15-11-34-22-26/h1-8,17-20,33-36H,9-16,21-24H2/p+4 | | 別名: | 2,8,19,25-tetraaza-5,22-dioxa-[9,9](2,7)naphthalenophane | | 定義日: | 2012-02-17 | | 最終更新日: | 2021-03-13 | | 公開日: | 2013-02-15 | | 識別子（ID）: | 6,22-dioxa-3,9,19,25-tetraazoniapentacyclo[25.5.3.3~11,17~.0~14,37~.0~30,34~]octatriaconta-1(33),11(38),12,14(37),15,17(36),27,29,31,34-decaene (non-preferred name) |
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 | | PB5 | | 表記: | N,N'-BIS(PYRIDIN-3-YLMETHYL)PYRIMIDINE-4,6-DICARBOXAMIDE | | 組成式: | C18 H16 N6 O2 | | SMILES: | O=C(c2ncnc(C(=O)NCc1cccnc1)c2)NCc3cccnc3 | | InChi: | InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26) | | 別名: | PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-[(PYRIDIN-3-YLMETHYL)-AMIDE] | | 定義日: | 2004-10-28 | | 最終更新日: | 2021-03-13 | | 識別子（ID）: | N,N'-bis(pyridin-3-ylmethyl)pyrimidine-4,6-dicarboxamide |
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 | | RCG | | 表記: | (1R,2R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1,8b-bis(oxidanyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide | | 組成式: | C29 H31 N O7 | | SMILES: | COc1ccc(cc1)[C]23Oc4cc(OC)cc(OC)c4[C]2(O)[CH](O)[CH]([CH]3c5ccccc5)C(=O)N(C)C | | InChi: | InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1 | | 別名: | Rocaglamide | | 定義日: | 2017-08-24 | | 最終更新日: | 2021-03-13 | | 公開日: | 2019-01-16 | | 識別子（ID）: | (1~{R},2~{R},3~{S},3~{a}~{R},8~{b}~{S})-6,8-dimethoxy-3~{a}-(4-methoxyphenyl)-~{N},~{N}-dimethyl-1,8~{b}-bis(oxidanyl)-3-phenyl-2,3-dihydro-1~{H}-cyclopenta[b][1]benzofuran-2-carboxamide |
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 | | TR6 | | 表記: | Trovafloxacin | | 組成式: | C20 H15 F3 N4 O3 | | SMILES: | O=C(O)C=5C(=O)c1c(nc(c(F)c1)N3CC2C(N)C2C3)N(c4ccc(F)cc4F)C=5 | | InChi: | InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+ | | 別名: | 7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid | | 定義日: | 2013-06-12 | | 最終更新日: | 2021-03-13 | | 公開日: | 2014-11-26 | | 識別子（ID）: | 7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid |
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 | | MTM | | 表記: | (3S,4R)-2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-[(METHYLSULFANYL)METHYL]PYRROLIDINE-3,4-DIOL | | 組成式: | C12 H19 N5 O2 S | | SMILES: | OC3C(O)C(c2c1N=CNC(N)c1nc2)NC3CSC | | InChi: | InChI=1S/C12H19N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-12,14,17-19H,3,13H2,1H3,(H,15,16)/t6-,8+,10-,11+,12?/m1/s1 | | 別名: | (1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-5-METHYLTHIO-D-RIBITOL | | 定義日: | 2001-10-09 | | 最終更新日: | 2021-03-13 | | 識別子（ID）: | (2S,3S,4R,5S)-2-[(4R)-4-amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol |
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 | | LM2 | | 表記: | 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-(Z, 3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-PIPERIDIN-2-ONE | | 組成式: | C19 H34 N2 O15 | | SMILES: | O(C1C(O)C(O)C(=NO)NC1CO)C3OC(C(OC2OC(CO)C(OC)C(O)C2O)C(O)C3O)CO | | InChi: | InChI=1S/C19H34N2O15/c1-32-15-6(3-23)33-19(12(29)9(15)26)36-16-7(4-24)34-18(13(30)10(16)27)35-14-5(2-22)20-17(21-31)11(28)8(14)25/h5-16,18-19,22-31H,2-4H2,1H3,(H,20,21)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19-/m1/s1 | | 別名: | 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,5-LACTAM | | 定義日: | 2004-08-05 | | 最終更新日: | 2021-03-13 | | 識別子（ID）: | (2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl 4-O-(4-O-methyl-alpha-D-glucopyranosyl)-alpha-D-glucopyranoside |
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 | | TEL | | 表記: | TELITHROMYCIN | | 組成式: | C43 H65 N5 O10 | | SMILES: | CC12C(CC)OC(C(C)C(=O)C(C)C(C(CC(C(C(C1N(C(O2)=O)CCCCn3cnc(c3)c4cccnc4)C)=O)C)(OC)C)OC5C(C(N(C)C)CC(O5)C)O)=O | | InChi: | InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1 | | 別名: | (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside | | 定義日: | 2003-05-14 | | 最終更新日: | 2021-03-13 | | 識別子（ID）: | (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxo-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-10-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside |
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 | | LM8 | | 表記: | (5Z,8Z,11Z,13S,14Z)-13-methylicosa-5,8,11,14-tetraenoic acid | | 組成式: | C21 H34 O2 | | SMILES: | O=C(O)CCCC=C/CC=C/CC=C/C(C=C/CCCCC)C | | InChi: | InChI=1S/C21H34O2/c1-3-4-5-11-14-17-20(2)18-15-12-9-7-6-8-10-13-16-19-21(22)23/h7-10,14-15,17-18,20H,3-6,11-13,16,19H2,1-2H3,(H,22,23)/b9-7-,10-8-,17-14-,18-15-/t20-/m0/s1 | | 別名: | (5Z,8Z,11Z,14Z)-13S-methyl-5,8,11,14-eicosatetraenoic acid | | 定義日: | 2014-11-26 | | 最終更新日: | 2021-03-13 | | 公開日: | 2015-02-11 | | 識別子（ID）: | (5Z,8Z,11Z,13S,14Z)-13-methylicosa-5,8,11,14-tetraenoic acid |
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 | | M08 | | 表記: | (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol | | 組成式: | C14 H17 N O6 | | SMILES: | N=2OC1(OC(C(O)C(O)C1O)CO)CC=2c3ccccc3 | | InChi: | InChI=1S/C14H17NO6/c16-7-10-11(17)12(18)13(19)14(20-10)6-9(15-21-14)8-4-2-1-3-5-8/h1-5,10-13,16-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1 | | 別名: | (1R)-3'-phenylspiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline] | | 定義日: | 2007-08-24 | | 最終更新日: | 2021-03-13 | | 識別子（ID）: | (5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-phenyl-1,6-dioxa-2-azaspiro[4.5]dec-2-ene-8,9,10-triol |
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 | | M09 | | 表記: | (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-nitrophenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol | | 組成式: | C14 H18 N2 O8 | | SMILES: | [O-][N+](=O)c1ccc(cc1)C3NOC2(OC(C(O)C(O)C2O)CO)C3 | | InChi: | InChI=1S/C14H18N2O8/c17-6-10-11(18)12(19)13(20)14(23-10)5-9(15-24-14)7-1-3-8(4-2-7)16(21)22/h1-4,9-13,15,17-20H,5-6H2/t9-,10+,11+,12-,13+,14+/m0/s1 | | 別名: | (1R)-3'-(4-nitrophenyl)-spiro[1,5-anhydro-D-glucitol-1,5'-isoxazoline] | | 定義日: | 2007-09-04 | | 最終更新日: | 2021-03-13 | | 識別子（ID）: | (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-nitrophenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol |
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 | | Q4J | | 表記: | Pralsetinib | | 組成式: | C27 H32 F N9 O2 | | SMILES: | c1c(nnc1Nc2cc(C)nc(n2)C3CCC(CC3)(OC)C(=O)NC(C)c4ccc(nc4)n5cc(cn5)F)C | | InChi: | InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27-/m0/s1 | | 別名: | BLU-667 | | 定義日: | 2019-09-20 | | 最終更新日: | 2021-03-13 | | 公開日: | 2020-11-11 | | 識別子（ID）: | trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide |
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 | | SKJ | | 表記: | beta-methylnorleucine | | 組成式: | C7 H15 N O2 | | SMILES: | CCC[CH](C)[CH](N)C(O)=O | | InChi: | InChI=1S/C7H15NO2/c1-3-4-5(2)6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6+/m1/s1 | | 別名: | (2~{S},3~{R})-2-azanyl-3-methyl-hexanoic acid | | 定義日: | 2020-03-10 | | 最終更新日: | 2021-03-13 | | 公開日: | 2020-05-20 | | 識別子（ID）: | (2~{S},3~{R})-2-azanyl-3-methyl-hexanoic acid |
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 | | PQR | | 表記: | 4-[methyl(nitroso)amino]benzene-1,2-diol | | 組成式: | C7 H8 N2 O3 | | SMILES: | O=NN(c1cc(O)c(O)cc1)C | | InChi: | InChI=1S/C7H8N2O3/c1-9(8-12)5-2-3-6(10)7(11)4-5/h2-4,10-11H,1H3 | | 別名: | Methyl-3,4-dephostatin | | 定義日: | 2012-01-03 | | 最終更新日: | 2021-03-13 | | 識別子（ID）: | 4-[methyl(nitroso)amino]benzene-1,2-diol |
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 | | 0JG | | 表記: | methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate | | 組成式: | C21 H21 N5 O3 | | SMILES: | O=C(OC)C(C#N)Cc2c(c1c(ncnc1n2/C=C/CO)N)c3ccc(cc3)C | | InChi: | InChI=1S/C21H21N5O3/c1-13-4-6-14(7-5-13)17-16(10-15(11-22)21(28)29-2)26(8-3-9-27)20-18(17)19(23)24-12-25-20/h3-8,12,15,27H,9-10H2,1-2H3,(H2,23,24,25)/b8-3+/t15-/m0/s1 | | 別名: | (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate | | 定義日: | 2012-01-23 | | 最終更新日: | 2021-03-13 | | 識別子（ID）: | methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate |
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 | | Q55 | | 表記: | 4S/3694 | | 組成式: | C21 H20 N6 O2 | | SMILES: | COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C](C)(CO)c4c3 | | InChi: | InChI=1S/C21H20N6O2/c1-21(12-28)11-25-18-14(10-22)8-13(9-15(18)21)16-5-7-24-20(26-16)27-17-4-3-6-23-19(17)29-2/h3-9,25,28H,11-12H2,1-2H3,(H,24,26,27)/t21-/m0/s1 | | 別名: | (3~{S})-3-(hydroxymethyl)-5-[2-[(2-methoxypyridin-3-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile | | 定義日: | 2020-05-17 | | 最終更新日: | 2021-03-13 | | 公開日: | 2020-07-08 | | 識別子（ID）: | (3~{S})-3-(hydroxymethyl)-5-[2-[(2-methoxypyridin-3-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile |
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 | | Q58 | | 表記: | DesF-3R/4076 | | 組成式: | C26 H30 N6 O4 | | SMILES: | COc1cc(ccc1Nc2nccc(n2)c3cnc4NC[C](C)(CO)c4c3)C(=O)NC5CCOCC5 | | InChi: | InChI=1S/C26H30N6O4/c1-26(15-33)14-29-23-19(26)11-17(13-28-23)20-5-8-27-25(31-20)32-21-4-3-16(12-22(21)35-2)24(34)30-18-6-9-36-10-7-18/h3-5,8,11-13,18,33H,6-7,9-10,14-15H2,1-2H3,(H,28,29)(H,30,34)(H,27,31,32)/t26-/m1/s1 | | 別名: | 4-[[4-[(3~{R})-3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxy-~{N}-(oxan-4-yl)benzamide | | 定義日: | 2020-05-17 | | 最終更新日: | 2021-03-13 | | 公開日: | 2020-07-08 | | 識別子（ID）: | 4-[[4-[(3~{R})-3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxy-~{N}-(oxan-4-yl)benzamide |
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 | | HH1 | | 表記: | (3S)-TETRAHYDROFURAN-3-YL (1R)-3-{(2R)-4-[(1S,3S)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL]-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL}-1-BENZYL-2-HYDROXYPROPYLCARBAMATE | | 組成式: | C37 H41 N3 O6 | | SMILES: | O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CC3(C(=O)C(=CN3)C5c4ccccc4C(CC(=O)N)C5)Cc6ccccc6 | | InChi: | InChI=1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30-,32+,33+,37+/m1/s1 | | 別名: | (S)-TETRAHYDROFURAN-3-YL (2S,3S)-4-((S)-4-((1R,3R)-3-(2-AMINO-2-OXOETHYL)-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXO-2,3-DIHYDRO-1H-PYRROL-2-YL)-3-HYDROXY-1-PHENYLBUTAN-2-YLCARBAMATE | | 定義日: | 2005-10-19 | | 最終更新日: | 2021-03-13 | | 識別子（ID）: | (3S)-tetrahydrofuran-3-yl [(1S,2S)-3-{(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-1-benzyl-2-hydroxypropyl]carbamate |
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 | | M1M | | 表記: | 1,1-Methanediyl Bismethanethiosulfonate | | 組成式: | C3 H8 O4 S4 | | SMILES: | S(S(=O)(=O)C)CSS(=O)(=O)C | | InChi: | InChI=1S/C3H8O4S4/c1-10(4,5)8-3-9-11(2,6)7/h3H2,1-2H3 | | 別名: | S,S'-methylene dimethanesulfonothioate | | 定義日: | 2016-05-12 | | 最終更新日: | 2021-03-13 | | 公開日: | 2020-05-27 | | 識別子（ID）: | S,S'-methylene dimethanesulfonothioate |
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