小分子和化合物库
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BMS 193885,竞争性NPY Y1受体拮抗剂CAS号: 679839-66-8 Compound CID : 56972234分子式: C33H42N4O6•C3H6O3 分子量: 680.79IUPAC Name: dimethyl 4-[3-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;(2S)-2-hydroxypropanoic acidSMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)NC(=O)NCCCN3CCC(CC3)C4=CC(=CC=C4)OC)C(=O)OC.CC(C(=O)O)OInChIKey: BYHJIPSVXAFCDI-WNQIDUERSA-NInChI: See more
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BI 78D3,JNK抑制剂CAS号: 883065-90-5分子式: C13H9N5O5S2 分子量: 379.37IUPAC Name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-oneSMILES: C1COC2=C(O1)C=CC(=C2)N3C(=O)NN=C3SC4=NC=C(S4)[N+](=O)[O-]InChIKey: QFRLDZGQEZCCJZ-UHFFFAOYSA-NInChI: 1S/C13H9N5O5S2/c19-11-15-16-12(25-13-14-6-10(24-13)18(20)21)17(11)7-1-2-8-9(5-7)23-4-3-22-8/h1-2,5-6H,3-4H2,(H,15,19)
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(-)-双环甲硫脲CAS号: 40709-69-1 Compound CID : 104871分子式: C21H20INO6 分子量: 509.3IUPAC Name: (6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;iodideSMILES: C[N+]1(CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[I-]InChIKey: HKJKCPKPSSVUHY-GRTNUQQKSA-MInChI: 1S/C21H20NO6.HI/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19;/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3;1H/q+1;/p-1/t18-,19+;/m0./s1
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B-HT 933 二盐酸盐CAS号: 36067-72-8 Compound CID : 169743分子式: C9H17Cl2N3O 分子量: 254.16IUPAC Name: 6-ethyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepin-2-amine;dihydrochlorideSMILES: CCN1CCC2=C(CC1)OC(=N2)N.Cl.ClInChIKey: HBLPYIOKPJVFQW-UHFFFAOYSA-NInChI: 1S/C9H15N3O.2ClH/c1-2-12-5-3-7-8(4-6-12)13-9(10)11-7;;/h2-6H2,1H3,(H2,10,11);2*1H
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Bepridil hydrochloride,Ca2 +通道阻滞剂CAS号: 68099-86-5分子式: C24H34N2O•HCl 分子量: 403.00IUPAC Name: N-benzyl-N-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline;hydrochlorideSMILES: CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3.ClInChIKey: JXBBWYGMTNAYNM-UHFFFAOYSA-NInChI: 1S/C24H34N2O.ClH/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H
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TH 588,竞争性NMDA拮抗剂CAS号: 14923-17-2 Compound CID : 119020分子式: C6H16N6•H2SO4 分子量: 270.31IUPAC Name: 2-[4-(diaminomethylideneamino)butyl]guanidine;sulfuric acidSMILES: C(CCN=C(N)N)CN=C(N)N.OS(=O)(=O)OInChIKey: RWTGFMPOODRXIM-UHFFFAOYSA-NInChI: 1S/C6H16N6.H2O4S/c7-5(8)11-3-1-2-4-12-6(9)10;1-5(2,3)4/h1-4H2,(H4,7,8,11)(H4,9,10,12);(H2,1,2,3,4)
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AG 99,EGFR激酶抑制剂CAS号: 122520-85-8分子式: C10H8N2O3 分子量: 204.18IUPAC Name: (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamideSMILES: C1=CC(=C(C=C1C=C(C#N)C(=O)N)O)OInChIKey: USOXQZNJFMKTKJ-XVNBXDOJSA-NInChI: 1S/C10H8N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
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ADX 10059 盐酸盐CAS号: 757949-98-7分子式: C15H13FN2•HCl 分子量: 276.73IUPAC Name: 2-[2-(3-fluorophenyl)ethynyl]-4,6-dimethylpyridin-3-amine;hydrochlorideSMILES: CC1=CC(=NC(=C1N)C#CC2=CC(=CC=C2)F)C.ClInChIKey: BDXXMGYKLQZXOU-UHFFFAOYSA-NInChI: 1S/C15H13FN2.ClH/c1-10-8-11(2)18-14(15(10)17)7-6-12-4-3-5-13(16)9-12;/h3-5,8-9H,17H2,1-2H3;1H
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脱水淫羊藿素CAS号: 38226-86-7分子式: C21H20O6 分子量: 368.38IUPAC Name: 3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-oneSMILES: CC1(CCC2=C(O1)C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)OC)O)CInChIKey: PPCHTBBOSVKORE-UHFFFAOYSA-NInChI: 1S/C21H20O6/c1-21(2)9-8-13-15(27-21)10-14(22)16-17(23)18(24)19(26-20(13)16)11-4-6-12(25-3)7-5-11/h4-7,10,22,24H,8-9H2,1-3H3
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诱惑红CAS号: 25956-17-6分子式: C18H14N2Na2O8S2 分子量: 496.42IUPAC Name: disodium;6-hydroxy-5-[(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonateSMILES: CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O.[Na+].[Na+]InChIKey: CEZCCHQBSQPRMU-UHFFFAOYSA-LInChI: 1S/C18H16N2O8S2.2Na/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
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穗花杉双黄酮CAS号: 1617-53-4分子式: C30H18O10 分子量: 538.46IUPAC Name: 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneSMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)OInChIKey: YUSWMAULDXZHPY-UHFFFAOYSA-NInChI: 1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
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