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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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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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盐酸氯丙嗪（CPZ）分子式: C17H19ClN2S·HCl 分子量: 355.33IUPAC Name: 3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;hydrochlorideSMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.ClInChIKey: FBSMERQALIEGJT-UHFFFAOYSA-NInChI: InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H
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双氢麦角胺甲磺酸盐分子式: C33H37N5O5·CH4O3S 分子量: 679.79IUPAC Name: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acidSMILES: CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)OInChIKey: ADYPXRFPBQGGAH-UMYZUSPBSA-NInChI: InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./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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盐酸谭螺螺酮（Metanopirone）CAS号 : 99095-10-0 Compound CID : 13422623分子式: C21H29N5O2.HCl 分子量: 419.95IUPAC Name: (1S,2R,6S,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;hydrochlorideSMILES: C1CC2CC1C3C2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.ClInChIKey: ACVFJYKNBOHIMH-DPFKZJTMSA-NInChI: InChI=1S/C21H29N5O2.ClH/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21;/h3,6-7,15-18H,1-2,4-5,8-14H2;1H/t15-,16+,17+,18-;
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GR 46611,5-HT 1B / 1D激动剂CAS号 : 185259-85-2 Compound CID : 6160690分子式: C23H27N3O2 分子量: 377.49IUPAC Name: (E)-3-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamideSMILES: CN(C)CCC1=CNC2=C1C=C(C=C2)C=CC(=O)NCC3=CC=C(C=C3)OCInChIKey: LBVZWEWTNUDWNS-YRNVUSSQSA-NInChI: InChI=1S/C23H27N3O2/c1-26(2)13-12-19-16-24-22-10-6-17(14-21(19)22)7-11-23(27)25-15-18-4-8-20(28-3)9-5-18/h4-11,14,16,24H,12-13,15H2,1-3H3,(H,25,27)/b11-7+
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SKF 82958 氢溴酸盐CAS号 : 74115-01-8 Compound CID : 9909521分子式: C19H20ClNO2.HBr 分子量: 410.73IUPAC Name: 9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromideSMILES: C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl.BrInChIKey: WLXGFAVTAAQOFH-UHFFFAOYSA-NInChI: InChI=1S/C19H20ClNO2.BrH/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13;/h2-7,11,16,22-23H,1,8-10,12H2;1H
