小分子和化合物库
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Orteronel,抑制剂CAS号 : 566939-85-3 Compound CID : 9796590分子式: C18H17N3O2 分子量: 307.35IUPAC Name: 6-[(7S)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamideSMILES: CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)OInChIKey: OZPFIJIOIVJZMN-SFHVURJKSA-NInChI: InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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TAK-700 (Orteronel),抑制剂CAS号 : 426219-18-3 Compound CID : 9883029分子式: C18H17N3O2 分子量: 307.35IUPAC Name: 6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-methylnaphthalene-2-carboxamideSMILES: CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)OInChIKey: OZPFIJIOIVJZMN-UHFFFAOYSA-NInChI: InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)
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卡维地洛CAS号 : 72956-09-3 Compound CID : 2585分子式: C24H26N2O4 分子量: 406.47IUPAC Name: 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-olSMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)OInChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-NInChI: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
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CP-809101,5-HT2C受体激动剂CAS号 : 479683-64-2 Compound CID : 9901086分子式: C15H17ClN4O 分子量: 304.77IUPAC Name: 2-[(3-chlorophenyl)methoxy]-6-piperazin-1-ylpyrazineSMILES: C1CN(CCN1)C2=CN=CC(=N2)OCC3=CC(=CC=C3)ClInChIKey: PCWGGOVOEWHPMG-UHFFFAOYSA-NInChI: InChI=1S/C15H17ClN4O/c16-13-3-1-2-12(8-13)11-21-15-10-18-9-14(19-15)20-6-4-17-5-7-20/h1-3,8-10,17H,4-7,11H2
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16,17-alpha环氧孕烯醇酮CAS号 : 974-23-2分子式: C21H30O3 分子量: 330.46IUPAC Name: 1-[(1R,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanoneSMILES: CC(=O)C12C(O1)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)CInChIKey: UQVIXFCYKBWZPJ-XXHSLLPRSA-NInChI: InChI=1S/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1
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阿多拉嗪CAS号 : 222551-17-9 Compound CID : 9887537分子式: C24H24FN3O2 分子量: 405.46IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[[5-(4-fluorophenyl)pyridin-3-yl]methyl]piperazineSMILES: C1CN(CCN1CC2=CC(=CN=C2)C3=CC=C(C=C3)F)C4=C5C(=CC=C4)OCCO5InChIKey: IUVSEUFHPNITEQ-UHFFFAOYSA-NInChI: InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2
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16,17-环氧黄体酮CAS号 : 1097-51-4分子式: C21H28O3 分子量: 328.45IUPAC Name: (1R,2S,4R,6S,7S,10S,11R)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-oneSMILES: CC(=O)C12C(O1)CC3C2(CCC4C3CCC5=CC(=O)CCC45C)CInChIKey: LHNVKVKZPHUYQO-SRWWVFQWSA-NInChI: InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
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马来酸美西麦角分子式: C25H31N3O6 分子量: 469.53IUPAC Name: (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acidSMILES: CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C.C(=CC(=O)O)C(=O)OInChIKey: LWYXFDXUMVEZKS-ZVFOLQIPSA-NInChI: InChI=1S/C21H27N3O2.C4H4O4/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14;5-3(6)1-2-4(7)8/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15+,19-;/m1./s1
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PF 04479745,5-HT2激动剂CAS号 : 1065110-43-1 Compound CID : 90644511分子式: C17H22N4 分子量: 282.39IUPAC Name: (9S)-2-benzyl-N,9-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amineSMILES: CC1CNCCC2=C1N=C(N=C2NC)CC3=CC=CC=C3InChIKey: IHHALLDEDARSAL-LBPRGKRZSA-NInChI: InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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6A,6B,6C,6D,6E,6F,6G-庚基-O-(2-羟丙基)-β-环糊精CAS号 : 107745-73-3 Compound CID : 14049689分子式: C63H112O42 分子量: 1541.54IUPAC Name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(2-hydroxypropoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecolSMILES: CC(COCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)O)O)OInChIKey: ODLHGICHYURWBS-LKONHMLTSA-NInChI: InChI=1S/C63H112O42/c1-22(64)8-85-15-29-50-36(71)43(78)57(92-29)100-51-30(16-86-9-23(2)65)94-59(45(80)38(51)73)102-53-32(18-88-11-25(4)67)96-61(47(82)40(53)75)104-55-34(20-90-13-27(6)69)98-63(49(84)42(55)77)105-56-35(21-91-14-28(7)70)97-62(48(83)41(56)76)103-54-33(19-89-12-26(5)68)95-60(46(81)39(54)74)101-52-31(17-87-10-24(3)66)93-58(99-50)44(79)37(52)72/h22-84H,8-21H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1
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