小分子和化合物库
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Indatraline hydrochloride,5-HT摄取抑制剂CAS号: 96850-13-4 Compound CID : 10314472分子式: C16H15Cl2N•HCl 分子量: 328.67IUPAC Name: (1R,3S)-3-(3,4-dichlorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine;hydrochlorideSMILES: CNC1CC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.ClInChIKey: QICQDZXGZOVTEF-MELYUZJYSA-NInChI: 1S/C16H15Cl2N.ClH/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10;/h2-8,13,16,19H,9H2,1H3;1H/t13-,16+;/m0./s1
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Immethridine dihydrobromideCAS号: 699020-93-4 Compound CID : 16759172分子式: C9H9N3•2HBr 分子量: 321.01IUPAC Name: 4-(1H-imidazol-5-ylmethyl)pyridine;dihydrobromideSMILES: C1=CN=CC=C1CC2=CN=CN2.Br.BrInChIKey: CYNKWHIKNDIVDR-UHFFFAOYSA-NInChI: 1S/C9H9N3.2BrH/c1-3-10-4-2-8(1)5-9-6-11-7-12-9;;/h1-4,6-7H,5H2,(H,11,12);2*1H
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IHR 1,Smo拮抗剂CAS号: 548779-60-8分子式: C20H12Cl4N2O2 分子量: 454.13IUPAC Name: 2,5-dichloro-N-[4-[(2,5-dichlorobenzoyl)amino]phenyl]benzamideSMILES: C1=CC(=CC=C1NC(=O)C2=C(C=CC(=C2)Cl)Cl)NC(=O)C3=C(C=CC(=C3)Cl)ClInChIKey: VCLHHRGZKNUOAQ-UHFFFAOYSA-NInChI: 1S/C20H12Cl4N2O2/c21-11-1-7-17(23)15(9-11)19(27)25-13-3-5-14(6-4-13)26-20(28)16-10-12(22)2-8-18(16)24/h1-10H,(H,25,27)(H,26,28)
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ICA 069673,KV7.2 / KV7.3通道开启器CAS号: 582323-16-8分子式: C11H6ClF2N3O 分子量: 269.63IUPAC Name: N-(2-chloropyrimidin-5-yl)-3,4-difluorobenzamideSMILES: C1=CC(=C(C=C1C(=O)NC2=CN=C(N=C2)Cl)F)FInChIKey: IIBSHMFXVWTQSJ-UHFFFAOYSA-NInChI: 1S/C11H6ClF2N3O/c12-11-15-4-7(5-16-11)17-10(18)6-1-2-8(13)9(14)3-6/h1-5H,(H,17,18)
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4-IBP,σ配体CAS号: 155798-08-6分子式: C19H21IN2O 分子量: 420.29IUPAC Name: N-(1-benzylpiperidin-4-yl)-4-iodobenzamideSMILES: C1CN(CCC1NC(=O)C2=CC=C(C=C2)I)CC3=CC=CC=C3InChIKey: HELCSESNNDZLFM-UHFFFAOYSA-NInChI: 1S/C19H21IN2O/c20-17-8-6-16(7-9-17)19(23)21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,21,23)
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GYKI 47261 二盐酸盐CAS号: 1217049-32-5 Compound CID : 46861544分子式: C18H15ClN4•2HCl 分子量: 395.71IUPAC Name: 4-(8-chloro-2-methyl-11H-imidazo[1,2-c][2,3]benzodiazepin-6-yl)aniline;dihydrochlorideSMILES: CC1=CN2C(=N1)CC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=C(C=C4)N.Cl.ClInChIKey: HUNSEMNKAFDVDI-UHFFFAOYSA-NInChI: 1S/C18H15ClN4.2ClH/c1-11-10-23-17(21-11)8-13-2-5-14(19)9-16(13)18(22-23)12-3-6-15(20)7-4-12;;/h2-7,9-10H,8,20H2,1H3;2*1H
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GR 144053 三盐酸盐CAS号: 1215333-48-4 Compound CID : 16759148分子式: C18H30Cl3N5O2 分子量: 454.83IUPAC Name: 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetic acid;trihydrochlorideSMILES: C1CN(CCC1N2CCN(CC2)C3=CC=C(C=C3)C(=N)N)CC(=O)O.Cl.Cl.ClInChIKey: YKRNPHOBDOUQTG-UHFFFAOYSA-NInChI: 1S/C18H27N5O2.3ClH/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25;;;/h1-4,16H,5-13H2,(H3,19,20)(H,24,25);3*1H
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ER 50891,RARα拮抗剂CAS号: 187400-85-7分子式: C29H24N2O2 分子量: 432.51IUPAC Name: 4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acidSMILES: CC(C)C1=CC=CC2=C1N=C(C=C2C3=CC=CC=C3)C4=CC=C(N4)C5=CC=C(C=C5)C(=O)OInChIKey: LSGNKLDHMQVTEK-UHFFFAOYSA-NInChI: 1S/C29H24N2O2/c1-18(2)22-9-6-10-23-24(19-7-4-3-5-8-19)17-27(31-28(22)23)26-16-15-25(30-26)20-11-13-21(14-12-20)29(32)33/h3-18,30H,1-2H3,(H,32,33)
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Eact,Ca2 +激活的Cl通道跨膜蛋白16A(TMEM16A)的激活剂CAS号: 461000-66-8分子式: C22H24N2O5S 分子量: 428.5IUPAC Name: 3,4,5-trimethoxy-N-(2-methoxyethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamideSMILES: COCCN(C1=NC(=CS1)C2=CC=CC=C2)C(=O)C3=CC(=C(C(=C3)OC)OC)OCInChIKey: ZUXNHFFVQWADJL-UHFFFAOYSA-NInChI: 1S/C22H24N2O5S/c1-26-11-10-24(22-23-17(14-30-22)15-8-6-5-7-9-15)21(25)16-12-18(27-2)20(29-4)19(13-16)28-3/h5-9,12-14H,10-11H2,1-4H3
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DV 7028 盐酸盐CAS号: 133364-62-2分子式: C21H25FN4O3•HCl 分子量: 436.91IUPAC Name: 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydropyrido[1,2-a][1,3,5]triazine-2,4-dione;hydrochlorideSMILES: C1CCN2C(=NC(=O)N(C2=O)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C1.ClInChIKey: MEULLZRAYZSDGF-UHFFFAOYSA-NInChI: 1S/C21H25FN4O3.ClH/c22-17-6-4-15(5-7-17)19(27)16-8-11-24(12-9-16)13-14-26-20(28)23-18-3-1-2-10-25(18)21(26)29;/h4-7,16H,1-3,8-14H2;1H
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DIPPA盐酸盐CAS号: 155512-52-0 Compound CID : 45073425分子式: C22H23Cl2N3OS•HCl 分子量: 484.87IUPAC Name: 2-(3,4-dichlorophenyl)-N-[(1S)-1-(3-isothiocyanatophenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide;hydrochlorideSMILES: CN(C(CN1CCCC1)C2=CC(=CC=C2)N=C=S)C(=O)CC3=CC(=C(C=C3)Cl)Cl.ClInChIKey: BNWYENYHNOESCX-ZMBIFBSDSA-NInChI: 1S/C22H23Cl2N3OS.ClH/c1-26(22(28)12-16-7-8-19(23)20(24)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)25-15-29;/h4-8,11,13,21H,2-3,9-10,12,14H2,1H3;1H/t21-;/m1./s1
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10-DEBC盐酸盐CAS号: 925681-41-0 Compound CID : 16760284分子式: C20H25N2OCl•HCl 分子量: 381.34IUPAC Name: 4-(2-chlorophenoxazin-10-yl)-N,N-diethylbutan-1-amine;hydrochlorideSMILES: CCN(CC)CCCCN1C2=CC=CC=C2OC3=C1C=C(C=C3)Cl.ClInChIKey: SVKSJUIYYCQZEC-UHFFFAOYSA-NInChI: 1S/C20H25ClN2O.ClH/c1-3-22(4-2)13-7-8-14-23-17-9-5-6-10-19(17)24-20-12-11-16(21)15-18(20)23;/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3;1H
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