小分子和化合物库
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阿扎佩隆分子式: C19H22FN3O 分子量: 327.4IUPAC Name: 1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-oneSMILES: C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3InChIKey: XTKDAFGWCDAMPY-UHFFFAOYSA-NInChI: InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2
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布南色林CAS号 : 132810-10-7 Compound CID : 125564分子式: C23H30FN3 分子量: 367.5IUPAC Name: 2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridineSMILES: CCN1CCN(CC1)C2=NC3=C(CCCCCC3)C(=C2)C4=CC=C(C=C4)FInChIKey: XVGOZDAJGBALKS-UHFFFAOYSA-NInChI: InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3
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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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Ro 60-0175 富马酸盐CAS号 : 169675-09-6 Compound CID : 6446435分子式: C11H12ClFN2.C4H4O4 分子量: 342.75IUPAC Name: (E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amineSMILES: CC(CN1C=CC2=CC(=C(C=C21)Cl)F)N.C(=CC(=O)O)C(=O)OInChIKey: CEPHEXXZGQBXGT-XZTIXWOLSA-NInChI: InChI=1S/C11H12ClFN2.C4H4O4/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15;5-3(6)1-2-4(7)8/h2-5,7H,6,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t7-;/m0./s1
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Altanserin 盐酸盐CAS号 : 1135280-78-2 Compound CID : 24978536分子式: C22H22FN3O2S•HCl 分子量: 447.95IUPAC Name: 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one;hydrochlorideSMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=S.ClInChIKey: JFPPLMAMMZZOEA-UHFFFAOYSA-NInChI: InChI=1S/C22H22FN3O2S.ClH/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;/h1-8,16H,9-14H2,(H,24,29);1H
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AltanserinCAS号 : 76330-71-7 Compound CID : 3033677分子式: C22H22FN3O2S 分子量: 411.5IUPAC Name: 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-oneSMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=SInChIKey: SMYALUSCZJXWHG-UHFFFAOYSA-NInChI: InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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DH 97CAS号 : 343263-95-6 Compound CID : 3467177分子式: C22H26N2O 分子量: 334.46IUPAC Name: N-[2-(2-benzyl-1H-indol-3-yl)ethyl]pentanamideSMILES: CCCCC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=CC=CC=C3InChIKey: HDOIPCLEKCEANF-UHFFFAOYSA-NInChI: InChI=1S/C22H26N2O/c1-2-3-13-22(25)23-15-14-19-18-11-7-8-12-20(18)24-21(19)16-17-9-5-4-6-10-17/h4-12,24H,2-3,13-16H2,1H3,(H,23,25)
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甲硫平甲磺酸盐CAS号 : 74611-28-2 Compound CID : 3039995分子式: C20H24N2S2•(CH4O3S) 分子量: 356.559611IUPAC Name: methanesulfonic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazineSMILES: CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC.CS(=O)(=O)OInChIKey: CZMDZGZYKOGLJY-UHFFFAOYSA-NInChI: InChI=1S/C20H24N2S2.CH4O3S/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20;1-5(2,3)4/h3-8,14,18H,9-13H2,1-2H3;1H3,(H,2,3,4)
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肉桂酸甘油酯分子式: C20H24N2OS 分子量: 340.48IUPAC Name: (E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamideSMILES: CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2InChIKey: RSUVYMGADVXGOU-BUHFOSPRSA-NInChI: InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)/b14-13+
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鲁拉西酮CAS号 : 367514-87-2 Compound CID : 213046分子式: C28H36N4O2S 分子量: 492.68IUPAC Name: (1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dioneSMILES: C1CCC(C(C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)C6C7CCC(C7)C6C5=OInChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-NInChI: InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1
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