小分子和化合物库
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阿苯达唑CAS号 : 54965-21-8 Compound CID : 2082分子式: C12H15N3O2S 分子量: 265.33IUPAC Name: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamateSMILES: CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OCInChIKey: HXHWSAZORRCQMX-UHFFFAOYSA-NInChI: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
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吴茱萸碱CAS号 : 518-17-2分子式: C19H17N3O 分子量: 303.36IUPAC Name: (1S)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-oneSMILES: CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3InChIKey: TXDUTHBFYKGSAH-SFHVURJKSA-NInChI: InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1
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光甘草定CAS号 : 59870-68-7 Compound CID : 124052分子式: C20H20O4 分子量: 324.37IUPAC Name: 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diolSMILES: CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)O)O)CInChIKey: LBQIJVLKGVZRIW-ZDUSSCGKSA-NInChI: InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
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杀螟丹CAS号 : 15263-53-3 Compound CID : 27159分子式: C7H15N3O2S2·HCl 分子量: 273.81IUPAC Name: S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioateSMILES: CN(C)C(CSC(=O)N)CSC(=O)NInChIKey: IRUJZVNXZWPBMU-UHFFFAOYSA-NInChI: InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)
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熊果苷分子式: C12H16O7 分子量: 272.25IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triolSMILES: C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)OInChIKey: BJRNKVDFDLYUGJ-RMPHRYRLSA-NInChI: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
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新绿原酸分子式: C16H18O9 分子量: 354.31IUPAC Name: (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acidSMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OInChIKey: CWVRJTMFETXNAD-NXLLHMKUSA-NInChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
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紫杉醇CAS号 : 33069-62-4 Compound CID : 36314分子式: C47H51NO14 分子量: 853.91IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoateSMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)CInChIKey: RCINICONZNJXQF-MZXODVADSA-NInChI: InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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抗蚜威CAS号 : 23103-98-2 Compound CID : 31645分子式: C11H18N4O2 分子量: 238.29IUPAC Name: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamateSMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)CInChIKey: YFGYUFNIOHWBOB-UHFFFAOYSA-NInChI: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
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哒螨灵CAS号 : 96489-71-3 Compound CID : 91754分子式: C19H25ClN2OS 分子量: 364.93IUPAC Name: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-oneSMILES: CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)ClInChIKey: DWFZBUWUXWZWKD-UHFFFAOYSA-NInChI: InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
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多效唑CAS号 : 76738-62-0 Compound CID : 158076分子式: C15H20ClN3O 分子量: 293.79IUPAC Name: (2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-olSMILES: CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)OInChIKey: RMOGWMIKYWRTKW-KGLIPLIRSA-NInChI: InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m1/s1
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二甲戊乐灵CAS号 : 40487-42-1 Compound CID : 38479分子式: C13H19N3O4 分子量: 281.31IUPAC Name: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylanilineSMILES: CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]InChIKey: CHIFOSRWCNZCFN-UHFFFAOYSA-NInChI: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
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