小分子和化合物库
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阿尔维林柠檬酸盐分子式: C20H27N.C6H8O7 分子量: 473.56IUPAC Name: N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acidSMILES: CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)OInChIKey: RYHCACJBKCOBTJ-UHFFFAOYSA-NInChI: InChI=1S/C20H27N.C6H8O7/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,11-14H,2,9-10,15-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
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NPS 2143盐酸盐CAS号 : 324523-20-8 Compound CID : 9868131分子式: C24H25ClN2O2.HCl 分子量: 445.39IUPAC Name: 2-chloro-6-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]benzonitrile;hydrochlorideSMILES: CC(C)(CC1=CC2=CC=CC=C2C=C1)NCC(COC3=C(C(=CC=C3)Cl)C#N)O.ClInChIKey: ZEBNDUQLNGYBNL-VEIFNGETSA-NInChI: InChI=1S/C24H25ClN2O2.ClH/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26;/h3-12,20,27-28H,13,15-16H2,1-2H3;1H/t20-;/m1./s1
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贝美司琼CAS号 : 40796-97-2 Compound CID : 671690分子式: C15H17Cl2NO2 分子量: 314.21IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dichlorobenzoateSMILES: CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)ClInChIKey: MNJNPLVXBISNSX-PBWFPOADSA-NInChI: InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14?
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IPAGCAS号 : 193527-91-2 Compound CID : 4239764分子式: C17H22IN3 分子量: 395.29IUPAC Name: 2-(2-adamantyl)-1-(4-iodophenyl)guanidineSMILES: C1C2CC3CC1CC(C2)C3N=C(N)NC4=CC=C(C=C4)IInChIKey: UUKPIWYXWLJPJF-UHFFFAOYSA-NInChI: InChI=1S/C17H22IN3/c18-14-1-3-15(4-2-14)20-17(19)21-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H3,19,20,21)
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塞来昔布CAS号 : 169590-42-5 Compound CID : 2662分子式: C17H14F3N3O2S 分子量: 381.37IUPAC Name: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamideSMILES: CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)FInChIKey: RZEKVGVHFLEQIL-UHFFFAOYSA-NInChI: InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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非氨酯CAS号 : 25451-15-4 Compound CID : 3331分子式: C11H14N2O4 分子量: 238.24IUPAC Name: (3-carbamoyloxy-2-phenylpropyl) carbamateSMILES: C1=CC=C(C=C1)C(COC(=O)N)COC(=O)NInChIKey: WKGXYQFOCVYPAC-UHFFFAOYSA-NInChI: InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)
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异丁司特CAS号 : 50847-11-5 Compound CID : 3671分子式: C14H18N2O 分子量: 230.31IUPAC Name: 2-methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-oneSMILES: CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)CInChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-NInChI: InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
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氟西汀CAS号 : 54910-89-3分子式: C17H18F3NO 分子量: 309.33IUPAC Name: N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amineSMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)FInChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-NInChI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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度洛西汀CAS号 : 116539-59-4 Compound CID : 60835分子式: C18H19NOS 分子量: 297.42IUPAC Name: (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amineSMILES: CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32InChIKey: ZEUITGRIYCTCEM-KRWDZBQOSA-NInChI: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
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左旋布比卡因CAS号 : 27262-47-1 Compound CID : 92253分子式: C18H28N2O 分子量: 288.43IUPAC Name: (2S)-1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamideSMILES: CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)CInChIKey: LEBVLXFERQHONN-INIZCTEOSA-NInChI: InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1
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小檗碱分子式: C20H18NO4 分子量: 336.37IUPAC Name: 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaeneSMILES: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OCInChIKey: YBHILYKTIRIUTE-UHFFFAOYSA-NInChI: InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
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HM03CAS号 : 500565-15-1 Compound CID : 421105分子式: C26H27ClN4O2 分子量: 462.97IUPAC Name: 4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-[(4-methylpiperazin-1-yl)methyl]phenolSMILES: CN1CCN(CC1)CC2=C(C=CC(=C2)NC3=C4C=C(C=CC4=NC5=C3C=CC(=C5)Cl)OC)OInChIKey: SUSDGTMJKOGWSZ-UHFFFAOYSA-NInChI: InChI=1S/C26H27ClN4O2/c1-30-9-11-31(12-10-30)16-17-13-19(4-8-25(17)32)28-26-21-6-3-18(27)14-24(21)29-23-7-5-20(33-2)15-22(23)26/h3-8,13-15,32H,9-12,16H2,1-2H3,(H,28,29)
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