小分子和化合物库
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4-氨基吡唑并[3,4-d]嘧啶CAS号: 2380-63-4分子式: C5H5N5 分子量: 135.13IUPAC Name: 1H-pyrazolo[3,4-d]pyrimidin-4-amineSMILES: C1=NNC2=NC=NC(=C21)NInChIKey: LHCPRYRLDOSKHK-UHFFFAOYSA-NInChI: 1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)
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心环烯CAS号: 5821-51-2分子式: C20H10 分子量: 250.3IUPAC Name: hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaeneSMILES: C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2InChIKey: VXRUJZQPKRBJKH-UHFFFAOYSA-NInChI: 1S/C20H10/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11(1)16-17(12)19(14)20(15)18(13)16/h1-10H
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2,6-二甲氧基-1,4-苯醌CAS号: 530-55-2分子式: C8H8O4 分子量: 168.15IUPAC Name: 2,6-dimethoxycyclohexa-2,5-diene-1,4-dioneSMILES: COC1=CC(=O)C=C(C1=O)OCInChIKey: OLBNOBQOQZRLMP-UHFFFAOYSA-NInChI: 1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
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7-乙氧基香豆素CAS号: 31005-02-4分子式: C11H10O3 分子量: 190.2IUPAC Name: 7-ethoxychromen-2-oneSMILES: CCOC1=CC2=C(C=C1)C=CC(=O)O2InChIKey: LIFAQMGORKPVDH-UHFFFAOYSA-NInChI: 1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3
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4-羟基查耳酮CAS号: 20426-12-4分子式: C15H12O2 分子量: 224.26IUPAC Name: (E)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-oneSMILES: C1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)OInChIKey: PWWCDTYUYPOAIU-DHZHZOJOSA-NInChI: 1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+
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洛索洛芬CAS号: 68767-14-6 EC号: 807-110-5分子式: C15H18O3 分子量: 246.31IUPAC Name: 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acidSMILES: CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)OInChIKey: YMBXTVYHTMGZDW-UHFFFAOYSA-NInChI: 1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)
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N-(羟甲基)烟酰胺CAS号: 3569-99-1分子式: C7H8N2O2 分子量: 152.15IUPAC Name: N-(hydroxymethyl)pyridine-3-carboxamideSMILES: C1=CC(=CN=C1)C(=O)NCOInChIKey: JRFKIOFLCXKVOT-UHFFFAOYSA-NInChI: 1S/C7H8N2O2/c10-5-9-7(11)6-2-1-3-8-4-6/h1-4,10H,5H2,(H,9,11)
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奥利司他CAS号: 96829-58-2分子式: C29H53NO5 分子量: 495.75IUPAC Name: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoateSMILES: CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=OInChIKey: AHLBNYSZXLDEJQ-FWEHEUNISA-NInChI: 1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
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培高利特CAS号: 66104-22-1 Compound CID : 47811分子式: C19H26N2S 分子量: 314.49IUPAC Name: (6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolineSMILES: CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSCInChIKey: YEHCICAEULNIGD-MZMPZRCHSA-NInChI: 1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1
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