 | | CWT | | 表記: | (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one | | 組成式: | C15 H17 N3 O3 | | SMILES: | O=C1N(C(=N/C1=Cc2ccc3OCOc3c2)NC(C)C)C | | InChi: | InChI=1S/C15H17N3O3/c1-9(2)16-15-17-11(14(19)18(15)3)6-10-4-5-12-13(7-10)21-8-20-12/h4-7,9H,8H2,1-3H3,(H,16,17)/b11-6- | | 別名: | Leucettine L4 | | 定義日: | 2012-08-22 | | 最終更新日: | 2021-03-01 | | 公開日: | 2013-01-25 | | 識別子（ID）: | (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)-3,5-dihydro-4H-imidazol-4-one |
|
 | | 2BT | | 表記: | 2'-O-BUTYL-THYMIDINE | | 組成式: | C14 H23 N2 O9 P | | SMILES: | O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCCCC)COP(=O)(O)O | | InChi: | InChI=1S/C14H23N2O9P/c1-3-4-5-23-11-10(17)9(7-24-26(20,21)22)25-13(11)16-6-8(2)12(18)15-14(16)19/h6,9-11,13,17H,3-5,7H2,1-2H3,(H,15,18,19)(H2,20,21,22)/t9-,10-,11-,13-/m1/s1 | | 別名: | 2'-O-BUTYL-5-METHYLURIDINE | | 定義日: | 2004-12-16 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | 2'-O-butyl-5-methyluridine 5'-(dihydrogen phosphate) |
|
 | | 2BV | | 表記: | (R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid | | 組成式: | C18 H28 Cl2 N O3 P | | SMILES: | Clc1ccc(cc1Cl)C(NCC(O)CP(=O)(O)CC2CCCCC2)C | | InChi: | InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1 | | 別名: | CGP 54626 | | 定義日: | 2013-09-19 | | 最終更新日: | 2021-03-01 | | 公開日: | 2013-12-11 | | 識別子（ID）: | (R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid |
|
 | | CY9 | | 表記: | (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate | | 組成式: | C30 H37 N O6 | | SMILES: | O=C1NC(C3C12C(C=CCC(C(=O)C(O)(C=CC2OC(=O)C)C)C)C(O)/C(=C)C3C)Cc4ccccc4 | | InChi: | InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1 | | 別名: | Cytochalasin D | | 定義日: | 2008-09-25 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate |
|
 | | CZE | | 表記: | (2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid | | 組成式: | C21 H25 Cl N2 O3 | | SMILES: | OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(cc3)Cl | | InChi: | InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m0/s1 | | 別名: | (S)-dextrocetirizine | | 定義日: | 2015-09-16 | | 最終更新日: | 2021-03-01 | | 公開日: | 2015-12-23 | | 識別子（ID）: | (2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid |
|
 | | CZI | | 表記: | (2R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(4-IODOBENZYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE | | 組成式: | C26 H22 I N3 O4 | | SMILES: | Ic1ccc(cc1)CC5(OO)N=C2N(C=C(NC2Cc3ccccc3)c4ccc(O)cc4)C5=O | | InChi: | InChI=1S/C26H22IN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26+/m1/s1 | | 別名: | I-COELENETERAZINE | | 定義日: | 2003-07-07 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | (2S,8R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(4-iodobenzyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one |
|
 | | CZN | | 表記: | (2S,8R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(2-NAPHTHYLMETHYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE | | 組成式: | C30 H25 N3 O4 | | SMILES: | O=C1N4C=C(NC(C4=NC1(OO)Cc3cc2ccccc2cc3)Cc5ccccc5)c6ccc(O)cc6 | | InChi: | InChI=1S/C30H25N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,26,31,34,36H,17-18H2/t26-,30-/m0/s1 | | 別名: | N-COELENETERAZINE | | 定義日: | 2003-07-07 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | (2S,8S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-7,8-dihydroimidazo[1,2-a]pyrazin-3(2H)-one |
|
 | | D05 | | 表記: | 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE | | 組成式: | C20 H15 Cl3 N4 O3 | | SMILES: | Clc1cc(Cl)cc(Cl)c1n4nc(c2c4N=C(NC2=O)Cc3ccc(O)c(O)c3)CC | | InChi: | InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30) | | 別名: | DIN-232305 | | 定義日: | 2005-09-28 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | 6-(3,4-dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
|
 | | D0F | | 表記: | (2S)-2-[[(2S)-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid | | 組成式: | C23 H32 N2 O4 | | SMILES: | OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)CCC3CCCCC3 | | InChi: | InChI=1S/C23H32N2O4/c26-21(14-13-17-8-3-1-4-9-17)25-15-7-12-20(25)22(27)24-19(23(28)29)16-18-10-5-2-6-11-18/h2,5-6,10-11,17,19-20H,1,3-4,7-9,12-16H2,(H,24,27)(H,28,29)/t19-,20-/m0/s1 | | 別名: | N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine | | 定義日: | 2019-05-29 | | 最終更新日: | 2021-03-01 | | 公開日: | 2020-05-27 | | 識別子（ID）: | (2~{S})-2-[[(2~{S})-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid |
|
 | | D0R | | 表記: | N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide | | 組成式: | C32 H45 N5 O3 S | | SMILES: | O=C(NC(Cc1ccccc1)CC(O)C(N)Cc2ccccc2)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C | | InChi: | InChI=1S/C32H45N5O3S/c1-21(2)29(36-32(40)37(5)19-26-20-41-31(35-26)22(3)4)30(39)34-25(16-23-12-8-6-9-13-23)18-28(38)27(33)17-24-14-10-7-11-15-24/h6-15,20-22,25,27-29,38H,16-19,33H2,1-5H3,(H,34,39)(H,36,40)/t25-,27-,28-,29-/m0/s1 | | 別名: | desthiazolylmethyloxycarbonyl ritonavir | | 定義日: | 2011-08-26 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide |
|
 | | D19 | | 表記: | 2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETHYL)PHENYL]}FURAN | | 組成式: | C24 H28 N4 O | | SMILES: | o1c(ccc1c2ccc(cc2)C(N)NC3CC3)c4ccc(cc4)C(N)NC5CC5 | | InChi: | InChI=1S/C24H28N4O/c25-23(27-19-9-10-19)17-5-1-15(2-6-17)21-13-14-22(29-21)16-3-7-18(8-4-16)24(26)28-20-11-12-20/h1-8,13-14,19-20,23-24,27-28H,9-12,25-26H2/t23-,24+ | | 別名: | FURAMIDINE DERIVATIVE | | 定義日: | 1999-07-08 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopropylmethanediamine) |
|
 | | D23 | | 表記: | 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE | | 組成式: | C19 H19 F3 N4 | | SMILES: | FC(F)(F)c3nc1c(cc(cc1)c2cccc(N)c2)c(n3)NC(C)(C)C | | InChi: | InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26) | | 別名: | DIN-234325 | | 定義日: | 2005-09-28 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | 6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine |
|
 | | ITQ | | 表記: | 1,2,3,4-Tetrahydrogen Staurosporine | | 組成式: | C28 H28 N4 O3 | | SMILES: | O=C4N=Cc3c2c1ccccc1n7c2c5n(c6c(c5c34)CCCC6)C8OC7(C)C(OC)C(NC)C8 | | InChi: | InChI=1S/C28H28N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h5,7,9,11,13,17,20,26,29H,4,6,8,10,12H2,1-3H3/t17-,20-,26-,28+/m1/s1 | | 別名: | Staurosporine Analogue - AFN941 | | 定義日: | 2013-03-14 | | 最終更新日: | 2021-03-01 | | 公開日: | 2013-03-27 | | 識別子（ID）: | (5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,10,11,12,13-octahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one |
|
 | | IVF | | 表記: | N-(iodoacetyl)-L-valyl-L-phenylalaninamide | | 組成式: | C16 H22 I N3 O3 | | SMILES: | ICC(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)C(C)C | | InChi: | InChI=1S/C16H22IN3O3/c1-10(2)14(20-13(21)9-17)16(23)19-12(15(18)22)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H2,18,22)(H,19,23)(H,20,21)/t12-,14-/m0/s1 | | 別名: | iodoacetyl-valyl-phenylalanyl-amide | | 定義日: | 2012-05-07 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | N-(iodoacetyl)-L-valyl-L-phenylalaninamide |
|
 | | IVV | | 表記: | N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide | | 組成式: | C24 H46 N3 O7 P | | SMILES: | O=P(O)(C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C)CC(=O)OCC | | InChi: | InChI=1S/C24H46N3O7P/c1-10-34-20(29)13-35(32,33)19(12-15(4)5)26-23(30)22(17(8)9)27-24(31)21(16(6)7)25-18(28)11-14(2)3/h14-17,19,21-22H,10-13H2,1-9H3,(H,25,28)(H,26,30)(H,27,31)(H,32,33)/t19-,21+,22+/m1/s1 | | 別名: | PHOSPHINIC ACID ANALOGUE OF STATIN (IVA)-VAL-VAL-STA(P)-O-ET | | 定義日: | 2010-10-28 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide |
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 | | IWD | | 表記: | 2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID | | 組成式: | C7 H8 I N3 O4 | | SMILES: | O=C(O)C(N)CN1C=C(I)C(=O)NC1=O | | InChi: | InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1 | | 別名: | IODO-WILLARDIINE | | 定義日: | 2002-09-18 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | 3-(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine |
|
 | | IXM | | 表記: | (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME | | 組成式: | C16 H11 N3 O2 | | SMILES: | O=C2C(c1ccccc1N2)=C4C(=NO)c3ccccc3N4 | | InChi: | InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13-,19-14+ | | 別名: | INDIRUBIN-3'-MONOXIME | | 定義日: | 2003-08-06 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | (2Z,3E)-2,3'-biindole-2',3(1H,1'H)-dione 3-oxime |
|
 | | IXO | | 表記: | 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium | | 組成式: | C10 H17 N2 O2 | | SMILES: | C(#CCOC1=NOCC1)C[N+](C)(C)C | | InChi: | InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1 | | 別名: | Iperoxo | | 定義日: | 2013-09-20 | | 最終更新日: | 2021-03-01 | | 公開日: | 2013-11-27 | | 識別子（ID）: | 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium |
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 | | IYZ | | 表記: | 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE | | 組成式: | C18 H18 N4 O | | SMILES: | O=C(c4cccc(c1cnc2ccc(nn12)NCC3CC3)c4)C | | InChi: | InChI=1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21) | | 別名: | IMIDAZOPYRIDAZIN 1 | | 定義日: | 2005-10-07 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | 1-(3-{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethanone |
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 | | IZP | | 表記: | (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid | | 組成式: | C13 H18 O2 | | SMILES: | O=C(O)C(c1ccc(cc1)CC(C)C)C | | InChi: | InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1 | | 別名: | (R)-Ibuprofen | | 定義日: | 2010-11-15 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid |
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 | | J2A | | 表記: | (2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione | | 組成式: | C20 H24 N10 O11 P2 S2 | | SMILES: | C54C(COP(OC1C(O)C(OC1n3c2c(C(N=C(N2)N)=O)nc3)COP(O4)(=O)S)(=O)S)OC(C5O)n6c7c(nc6)c(ncn7)N | | InChi: | InChI=1S/C20H24N10O11P2S2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(39-18)2-37-43(35,45)41-13-10(31)6(1-36-42(34,44)40-12)38-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,44)(H,35,45)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-,42+,43-/m1/s1 | | 別名: | nonhydrolyzable phosphorothioate analog of 2'3' cyclic GMP-AMP | | 定義日: | 2018-08-03 | | 最終更新日: | 2021-03-01 | | 公開日: | 2019-02-06 | | 識別子（ID）: | (2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione |
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 | | 006 | | 表記: | (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide | | 組成式: | C35 H41 N3 O6 S | | SMILES: | O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(cccc3C)C)Cc4ccccc4)CSC5(C)C | | InChi: | InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1 | | 別名: | KNI-10006 | | 定義日: | 2008-07-03 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide |
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 | | 00K | | 表記: | (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide | | 組成式: | C28 H44 N6 O4 | | SMILES: | O=C(NC1CCCCC1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCCN | | InChi: | InChI=1S/C28H44N6O4/c29-16-8-7-13-22(24(35)26(37)31-21-11-5-2-6-12-21)32-25(36)23-14-17-33-18-15-28(30,27(38)34(23)33)19-20-9-3-1-4-10-20/h1,3-4,9-10,21-24,35H,2,5-8,11-19,29-30H2,(H,31,37)(H,32,36)/t22-,23-,24-,28+/m0/s1 | | 別名: | MOL-106 | | 定義日: | 2010-10-27 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | (1S,7S)-7-amino-N-[(2S,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide |
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 | | 00L | | 表記: | (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide | | 組成式: | C30 H42 N8 O4 | | SMILES: | O=C(NCCc1ccccc1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCNC(=[N@H])N | | InChi: | InChI=1S/C30H42N8O4/c31-29(32)35-16-7-12-23(25(39)27(41)34-17-13-21-8-3-1-4-9-21)36-26(40)24-14-18-37-19-15-30(33,28(42)38(24)37)20-22-10-5-2-6-11-22/h1-6,8-11,23-25,39H,7,12-20,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t23-,24-,25-,30+/m0/s1 | | 別名: | MOL-126 | | 定義日: | 2010-10-28 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | (1S,7S)-7-amino-7-benzyl-N-{(2S,3S)-6-carbamimidamido-2-hydroxy-1-oxo-1-[(2-phenylethyl)amino]hexan-3-yl}-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide |
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 | | J3Z | | 表記: | (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one | | 組成式: | C18 H22 O2 | | SMILES: | C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CCC2=O | | InChi: | InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 | | 別名: | Estrone | | 定義日: | 2009-07-07 | | 最終更新日: | 2021-03-01 | | 識別子（ID）: | (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one |
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