小分子和化合物库
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NNC 55-0396二盐酸盐CAS号 : 357400-13-6 Compound CID : 22084904分子式: C30H40Cl2FN3O2 分子量: 564.6IUPAC Name: [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] cyclopropanecarboxylate;dihydrochlorideSMILES: CC(C)C1C2=C(CCC1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)C5CC5)C=C(C=C2)F.Cl.ClInChIKey: BCCQNBXHUMKLFW-HNQRYHMESA-NInChI: InChI=1S/C30H38FN3O2.2ClH/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27;;/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33);2*1H/t28-,30-;;/m0../s1
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(2R/S)-6-PNG,CaV3.2阻滞剂CAS号 : 68682-01-9 Compound CID : 3519901分子式: C20H20O5 分子量: 340.37IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-oneSMILES: CC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)O)O)CInChIKey: YHWNASRGLKJRJJ-UHFFFAOYSA-NInChI: InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3
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CGP 54626 盐酸盐CAS号 : 149184-21-4 Compound CID : 197583分子式: C18H28Cl2NO3P•HCl 分子量: 444.76IUPAC Name: cyclohexylmethyl-[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid;hydrochlorideSMILES: CC(C1=CC(=C(C=C1)Cl)Cl)NCC(CP(=O)(CC2CCCCC2)O)O.ClInChIKey: ZQCFHOVIXCJPLE-LINSIKMZSA-NInChI: InChI=1S/C18H28Cl2NO3P.ClH/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14;/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24);1H/t13-,16-;/m0./s1
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伊福地平CAS号 : 111011-63-3 Compound CID : 119171分子式: C34H38N3O7P 分子量: 631.66IUPAC Name: 2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylateSMILES: CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5InChIKey: NSVFSAJIGAJDMR-UHFFFAOYSA-NInChI: InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3
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TTA-A2CAS号 : 953778-63-7(DMSO)分子式: C20H21F3N2O2 分子量: 378.39SMILES: CC(C1=NC=C(C=C1)OCC(F)(F)F)NC(=O)CC2=CC=C(C=C2)C3CC3
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ApinocaltamideCAS号 : 1838651-58-3(DMSO)分子式: C22H18F3N5O 分子量: 425.41SMILES: C1CC1(C2=CC=C(C=C2)CC(=O)NC3=NN(C=C3)CC4=NC=C(C=C4)C#N)C(F)(F)F
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ApinocaltamideCAS号 : 1838651-58-3 Compound CID : 118560618分子式: C22H18F3N5O 分子量: 425.41IUPAC Name: N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamideSMILES: C1CC1(C2=CC=C(C=C2)CC(=O)NC3=NN(C=C3)CC4=NC=C(C=C4)C#N)C(F)(F)FInChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-NInChI: InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)
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TTA-A2CAS号 : 953778-63-7 Compound CID : 53317097分子式: C20H21F3N2O2 分子量: 378.39IUPAC Name: 2-(4-cyclopropylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamideSMILES: CC(C1=NC=C(C=C1)OCC(F)(F)F)NC(=O)CC2=CC=C(C=C2)C3CC3InChIKey: GEYDMBNDOVPFJL-CYBMUJFWSA-NInChI: InChI=1S/C20H21F3N2O2/c1-13(18-9-8-17(11-24-18)27-12-20(21,22)23)25-19(26)10-14-2-4-15(5-3-14)16-6-7-16/h2-5,8-9,11,13,16H,6-7,10,12H2,1H3,(H,25,26)/t13-/m1/s1
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(R)-巴氯芬CAS号 : 69308-37-8分子式: C10H12ClNO2 分子量: 213.66IUPAC Name: (3R)-4-amino-3-(4-chlorophenyl)butanoic acidSMILES: C1=CC(=CC=C1C(CC(=O)O)CN)ClInChIKey: KPYSYYIEGFHWSV-QMMMGPOBSA-NInChI: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
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花生四烯酰乙醇胺(AEA)CAS号 : 94421-68-8分子式: C22H37NO2 分子量: 347.543IUPAC Name: (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamideSMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCOInChIKey: LGEQQWMQCRIYKG-DOFZRALJSA-NInChI: InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
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3-APPA (CGP 27492)CAS号 : 103680-47-3 Compound CID : 6335948分子式: C3H10NO2P 分子量: 123.09IUPAC Name: 3-aminopropyl-hydroxy-oxophosphaniumSMILES: C(CN)C[P+](=O)OInChIKey: MQIWYGZSHIXQIU-UHFFFAOYSA-OInChI: InChI=1S/C3H8NO2P/c4-2-1-3-7(5)6/h1-4H2/p+1
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