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二丙酸倍氯米松分子式: C28H37ClO7 分子量: 521.04IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoateSMILES: CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CCInChIKey: KUVIULQEHSCUHY-XYWKZLDCSA-NInChI: InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
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秋水仙碱分子式: C22H25NO6 分子量: 399.44IUPAC Name: N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamideSMILES: CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OCInChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-NInChI: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
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西替利嗪CAS号 : 83881-51-0 Compound CID : 2678分子式: C21H25ClN2O3 分子量: 388.89IUPAC Name: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acidSMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)ClInChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-NInChI: 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)
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氯喹分子式: C18H26ClN3 分子量: 319.87IUPAC Name: 4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamineSMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)ClInChIKey: WHTVZRBIWZFKQO-UHFFFAOYSA-NInChI: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
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来他替尼CAS号 : 111358-88-4 Compound CID : 126565分子式: C26H21N3O4 分子量: 439.46IUPAC Name: (15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-oneSMILES: CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)OInChIKey: UIARLYUEJFELEN-LROUJFHJSA-NInChI: InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
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甲氯芬那酸分子式: C14H11Cl2NO2 分子量: 296.15IUPAC Name: 2-(2,6-dichloro-3-methylanilino)benzoic acidSMILES: CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)ClInChIKey: SBDNJUWAMKYJOX-UHFFFAOYSA-NInChI: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
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ImrecoxibCAS号 : 395683-14-4 Compound CID : 11682175分子式: C21H23NO3S 分子量: 369.48IUPAC Name: 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-oneSMILES: CCCN1CC(=C(C1=O)C2=CC=C(C=C2)C)C3=CC=C(C=C3)S(=O)(=O)CInChIKey: AXMZZGKKZDJGAZ-UHFFFAOYSA-NInChI: InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3
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PeretinoinCAS号 : 81485-25-8分子式: C20H30O2 分子量: 302.45IUPAC Name: (2E,4E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acidSMILES: CC(=CCCC(=CCCC(=CC=CC(=CC(=O)O)C)C)C)CInChIKey: UUBHZHZSIKRVIV-KCXSXWJSSA-NInChI: InChI=1S/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)/b14-8+,17-11+,18-13+,19-15+
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醋丙甲泼尼龙（MPA）CAS号 : 86401-95-8分子式: C27H36O7 分子量: 472.57IUPAC Name: [(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoateSMILES: CCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(C)=OInChIKey: DALKLAYLIPSCQL-YPYQNWSCSA-NInChI: InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1
