小分子和化合物库
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PHA-793887CAS号: 718630-59-2分子式: C19H31N5O2 分子量: 361.48IUPAC Name: N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-methylbutanamideSMILES: CC(C)CC(=O)NC1=NNC2=C1CN(C2(C)C)C(=O)C3CCN(CC3)CInChIKey: HUXYBQXJVXOMKX-UHFFFAOYSA-NInChI: 1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
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鱼藤酮分子式: C23H22O6 分子量: 394.42IUPAC Name: (1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-oneSMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OCInChIKey: JUVIOZPCNVVQFO-HBGVWJBISA-NInChI: 1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
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DL-去甲变肾上腺素盐酸盐分子式: C9H13NO3 · HCl 分子量: 219.67IUPAC Name: 4-(2-amino-1-hydroxyethyl)-2-methoxyphenol;hydrochlorideSMILES: COC1=C(C=CC(=C1)C(CN)O)O.ClInChIKey: VKFPRGQZWKTEON-UHFFFAOYSA-NInChI: 1S/C9H13NO3.ClH/c1-13-9-4-6(8(12)5-10)2-3-7(9)11;/h2-4,8,11-12H,5,10H2,1H3;1H
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DL-3,4-二羟基苯基二醇分子式: C8H10O4 分子量: 170.16IUPAC Name: 4-(1,2-dihydroxyethyl)benzene-1,2-diolSMILES: C1=CC(=C(C=C1C(CO)O)O)OInChIKey: MTVWFVDWRVYDOR-UHFFFAOYSA-NInChI: 1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2
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SB269970 盐酸盐CAS号: 261901-57-9分子式: C18H28N2O3S·HCl 分子量: 388.95IUPAC Name: 3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonylphenol;hydrochlorideSMILES: CC1CCN(CC1)CCC2CCCN2S(=O)(=O)C3=CC=CC(=C3)O.ClInChIKey: XQCJOYZLWFNDIO-PKLMIRHRSA-NInChI: 1S/C18H28N2O3S.ClH/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18;/h2,5-6,14-16,21H,3-4,7-13H2,1H3;1H/t16-;/m1./s1
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SB743921,强力驱动蛋白纺锤体蛋白KIF11抑制剂CAS号: 940929-33-9 Compound CID : 49867937分子式: C31H34Cl2N2O3 分子量: 553.53IUPAC Name: N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxochromen-2-yl)-2-methylpropyl]-4-methylbenzamide;hydrochlorideSMILES: CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=C(C(=O)C3=C(O2)C=C(C=C3)Cl)CC4=CC=CC=C4)C(C)C.ClInChIKey: MLMZVWABFOLFGV-LNLSOMNWSA-NInChI: 1S/C31H33ClN2O3.ClH/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30;/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3;1H/t28-;/m1./s1
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S-亚硝基谷胱甘肽CAS号: 57564-91-7 Compound CID : 104858分子式: C10H16N4O7S 分子量: 336.32IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acidSMILES: C(CC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(C(=O)O)NInChIKey: HYHSBSXUHZOYLX-WDSKDSINSA-NInChI: 1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1
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硫藤黄素分子式: C8H8N2O2S2 分子量: 228.29IUPAC Name: N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)acetamideSMILES: CC(=O)NC1=C2C(=CSS2)N(C1=O)CInChIKey: MHMRAFONCSQAIA-UHFFFAOYSA-NInChI: 1S/C8H8N2O2S2/c1-4(11)9-6-7-5(3-13-14-7)10(2)8(6)12/h3H,1-2H3,(H,9,11)
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托舍多特CAS号: 238750-77-1 Compound CID : 15547703分子式: C21H30N2O6 分子量: 406.47IUPAC Name: cyclopentyl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-2-phenylacetateSMILES: CC(C)CC(C(C(=O)NO)O)C(=O)NC(C1=CC=CC=C1)C(=O)OC2CCCC2InChIKey: FWFGIHPGRQZWIW-SQNIBIBYSA-NInChI: 1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1
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