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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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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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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
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LE 300,D1拮抗剂CAS号 : 274694-98-3 Compound CID : 4350931分子式: C20H22N2 分子量: 290.41IUPAC Name: 11-methyl-11,21-diazatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaeneSMILES: CN1CCC2=CC=CC=C2CC3=C(CC1)C4=CC=CC=C4N3InChIKey: YEWGIGCYIAMFMA-UHFFFAOYSA-NInChI: InChI=1S/C20H22N2/c1-22-12-10-15-6-2-3-7-16(15)14-20-18(11-13-22)17-8-4-5-9-19(17)21-20/h2-9,21H,10-14H2,1H3
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(+)-AJ 76 HCl,拮抗剂CAS号 : 85378-82-1分子式: C15H23NO•HCl 分子量: 269.81IUPAC Name: (1S,2R)-5-methoxy-1-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochlorideSMILES: CCCNC1CCC2=C(C1C)C=CC=C2OC.ClInChIKey: KIRYNZFMOLYYQB-YECZQDJWSA-NInChI: InChI=1S/C15H23NO.ClH/c1-4-10-16-14-9-8-13-12(11(14)2)6-5-7-15(13)17-3;/h5-7,11,14,16H,4,8-10H2,1-3H3;1H/t11-,14+;/m0./s1
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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)
