小分子和化合物库
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1,4-双(Boc)-2-哌嗪甲醇CAS号: 143540-05-0分子式: C15H28N2O5 分子量: 316.39IUPAC Name: ditert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylateSMILES: CC(C)(C)OC(=O)N1CCN(C(C1)CO)C(=O)OC(C)(C)CInChIKey: TXCFQKQBPSGAKK-UHFFFAOYSA-NInChI: 1S/C15H28N2O5/c1-14(2,3)21-12(19)16-7-8-17(11(9-16)10-18)13(20)22-15(4,5)6/h11,18H,7-10H2,1-6H3
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4,6-二氢吡咯[3,4-c]吡唑-5(1H)-羧酸苄基酯CAS号: 1440526-39-5 Compound CID : 121229258分子式: C13H13N3O2 分子量: 243.265IUPAC Name: benzyl 4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylateSMILES: C1C2=C(CN1C(=O)OCC3=CC=CC=C3)NN=C2InChIKey: RBSWZUSGTIQPJK-UHFFFAOYSA-NInChI: 1S/C13H13N3O2/c17-13(18-9-10-4-2-1-3-5-10)16-7-11-6-14-15-12(11)8-16/h1-6H,7-9H2,(H,14,15)
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4-(Boc-氨基)苯甲醇CAS号: 144072-29-7分子式: C12H17NO3 分子量: 223.272IUPAC Name: tert-butyl N-[4-(hydroxymethyl)phenyl]carbamateSMILES: CC(C)(C)OC(=O)NC1=CC=C(C=C1)COInChIKey: YQKDTZYYROHLMB-UHFFFAOYSA-NInChI: 1S/C12H17NO3/c1-12(2,3)16-11(15)13-10-6-4-9(8-14)5-7-10/h4-7,14H,8H2,1-3H3,(H,13,15)
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2-氰基四氢呋喃CAS号: 14631-43-7分子式: C5H7NO 分子量: 97.12IUPAC Name: oxolane-2-carbonitrileSMILES: C1CC(OC1)C#NInChIKey: RZZIKHSWRWWPAN-UHFFFAOYSA-NInChI: 1S/C5H7NO/c6-4-5-2-1-3-7-5/h5H,1-3H2
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2-溴-3-硝基噻吩CAS号: 2161-96-8分子式: C4H2BrNO2S 分子量: 208.03IUPAC Name: 2-bromo-3-nitrothiopheneSMILES: C1=CSC(=C1[N+](=O)[O-])BrInChIKey: BWMCPPKGEXBKSY-UHFFFAOYSA-NInChI: 1S/C4H2BrNO2S/c5-4-3(6(7)8)1-2-9-4/h1-2H
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57 22-二氟-2-(3-甲氧基吡啶-2-基)乙-1-醇CAS号: 2228608-88-4 Compound CID : 155895416分子式: C8H9F2NO2 分子量: 189.16IUPAC Name: 2,2-difluoro-2-(3-methoxypyridin-2-yl)ethanolSMILES: COC1=C(N=CC=C1)C(CO)(F)FInChIKey: AUXMDPFQBJOFBG-UHFFFAOYSA-NInChI: 1S/C8H9F2NO2/c1-13-6-3-2-4-11-7(6)8(9,10)5-12/h2-4,12H,5H2,1H3
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alpha-(1-萘基)苄胺CAS号: 2936-63-2分子式: C17H15N 分子量: 233.31IUPAC Name: naphthalen-1-yl(phenyl)methanamineSMILES: C1=CC=C(C=C1)C(C2=CC=CC3=CC=CC=C32)NInChIKey: MKYLPACDIKGXSW-UHFFFAOYSA-NInChI: 1S/C17H15N/c18-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h1-12,17H,18H2
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阿糖腺苷单磷酸 水合物CAS号: 29984-33-6分子式: C10H14N5O7P·xH12O 分子量: 347.22(Anhydrous)IUPAC Name: [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphateSMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)NInChIKey: UDMBCSSLTHHNCD-UHTZMRCNSA-NInChI: 1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10-/m1/s1
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1-[3-(二甲氨基)丙基]-3-乙基脲CAS号: 32897-26-0分子式: C8H19N3O 分子量: 173.26IUPAC Name: 1-[3-(dimethylamino)propyl]-3-ethylureaSMILES: CCNC(=O)NCCCN(C)CInChIKey: NGJUYARYEXGDNN-UHFFFAOYSA-NInChI: 1S/C8H19N3O/c1-4-9-8(12)10-6-5-7-11(2)3/h4-7H2,1-3H3,(H2,9,10,12)
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13-二氯-13-二苯基-13-二甲基二硅氧烷CAS号: 3582-72-7分子式: C14H16Cl2OSi2 分子量: 327.357IUPAC Name: chloro-(chloro-methyl-phenylsilyl)oxy-methyl-phenylsilaneSMILES: C[Si](C1=CC=CC=C1)(O[Si](C)(C2=CC=CC=C2)Cl)ClInChIKey: AUWRUFAJYVQXSH-UHFFFAOYSA-NInChI: 1S/C14H16Cl2OSi2/c1-18(15,13-9-5-3-6-10-13)17-19(2,16)14-11-7-4-8-12-14/h3-12H,1-2H3
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N-(1-苯乙基)乙酰胺CAS号: 36065-27-7分子式: C10H13NO 分子量: 163.22IUPAC Name: N-(1-phenylethyl)acetamideSMILES: CC(C1=CC=CC=C1)NC(=O)CInChIKey: PAVMRYVMZLANOQ-UHFFFAOYSA-NInChI: 1S/C10H13NO/c1-8(11-9(2)12)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,11,12)
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