小分子和化合物库
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2'-脱氧胸苷5'-三磷酸[dTTP]三钠盐(水溶液)CAS号: 27821-54-1 Compound CID : 5311491分子式: C10H14N2Na3O14P3 分子量: 548.11IUPAC Name: trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphateSMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O.[Na+].[Na+].[Na+]InChIKey: KNVJTOALWGZWAI-SPSULGLQSA-KInChI: See more
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(-)-双甲胆碱CAS号: 53552-05-9分子式: C21H20ClNO6 分子量: 417.84IUPAC Name: (6S)-6-[(5R)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;chlorideSMILES: C[N+]1(CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[Cl-]InChIKey: RLJKFAMYSYWMND-VOMIJIAVSA-MInChI: 1S/C21H20NO6.ClH/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19;/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3;1H/q+1;/p-1/t18-,19+;/m1./s1
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BVT 948,酪氨酸磷酸酶(PTP)抑制剂CAS号: 39674-97-0分子式: C14H11NO3 分子量: 241.25IUPAC Name: 3,3-dimethyl-1H-benzo[g]indole-2,4,5-trioneSMILES: CC1(C2=C(C3=CC=CC=C3C(=O)C2=O)NC1=O)CInChIKey: LLPBUXODFQZPFH-UHFFFAOYSA-NInChI: 1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6H,1-2H3,(H,15,18)
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(±)-Blebbistatin,抑制剂CAS号: 674289-55-5分子式: C18H16N2O2 分子量: 292.34IUPAC Name: 3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-oneSMILES: CC1=CC2=C(C=C1)N=C3C(C2=O)(CCN3C4=CC=CC=C4)OInChIKey: LZAXPYOBKSJSEX-UHFFFAOYSA-NInChI: 1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3
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889425 TRPV1拮抗剂CAS号: 1072921-02-8 Compound CID : 76848882分子式: C19H18F3N3O3S 分子量: 425.42IUPAC Name: N-(3-methylpyridin-2-yl)-1-[4-(trifluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamideSMILES: CC1=C(N=CC=C1)NC(=O)C2=CCN(CC2)C3=CC=C(C=C3)S(=O)(=O)C(F)(F)FInChIKey: KACDTVMXDRFPPA-UHFFFAOYSA-NInChI: 1S/C19H18F3N3O3S/c1-13-3-2-10-23-17(13)24-18(26)14-8-11-25(12-9-14)15-4-6-16(7-5-15)29(27,28)19(20,21)22/h2-8,10H,9,11-12H2,1H3,(H,23,24,26)
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AG-370,PDGFR酪氨酸激酶抑制剂CAS号: 134036-53-6分子式: C15H9N5 分子量: 259.3IUPAC Name: (3Z)-2-amino-4-(1H-indol-5-yl)buta-1,3-diene-1,1,3-tricarbonitrileSMILES: C1=CC2=C(C=CN2)C=C1C=C(C#N)C(=C(C#N)C#N)NInChIKey: CMMDWEJTQUTCKG-WUXMJOGZSA-NInChI: 1S/C15H9N5/c16-7-12(15(19)13(8-17)9-18)6-10-1-2-14-11(5-10)3-4-20-14/h1-6,20H,19H2/b12-6+
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丙戊酸博平多洛尔CAS号: 62658-64-4分子式: C23H28N2O3.C3H4O4 分子量: 484.6IUPAC Name: [1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl] benzoate;propanedioic acidSMILES: CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3.C(C(=O)O)C(=O)OInChIKey: LDOONRJGLKHGJI-UHFFFAOYSA-NInChI: 1S/C23H28N2O3.C3H4O4/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17;4-2(5)1-3(6)7/h5-13,18,24-25H,14-15H2,1-4H3;1H2,(H,4,5)(H,6,7)
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(R,S)-MCPG钠盐CAS号: 1303994-09-3分子式: C10H9NNa2O4 分子量: 253.16IUPAC Name: disodium;4-(1-amino-1-carboxylatoethyl)benzoateSMILES: CC(C1=CC=C(C=C1)C(=O)[O-])(C(=O)[O-])N.[Na+].[Na+]InChIKey: YGOTXTUQJLFNHB-UHFFFAOYSA-LInChI: 1S/C10H11NO4.2Na/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13;;/h2-5H,11H2,1H3,(H,12,13)(H,14,15);;/q;2*+1/p-2
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7,7-二甲基二十二碳二烯酸CAS号: 89560-01-0分子式: C22H40O2 分子量: 336.55IUPAC Name: (5Z,8Z)-7,7-dimethylicosa-5,8-dienoic acidSMILES: CCCCCCCCCCCC=CC(C)(C)C=CCCCC(=O)OInChIKey: AGKRHAILCPYNFH-DUQSFWPASA-NInChI: 1S/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22(2,3)20-17-14-15-18-21(23)24/h16-17,19-20H,4-15,18H2,1-3H3,(H,23,24)/b19-16-,20-17-
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8-(4-氯苯硫基)-腺苷 3′,5′-环单磷酸 钠盐CAS号: 93882-12-3分子式: C16H14ClN5NaO6PS 分子量: 493.79IUPAC Name: sodium;(4aR,6R,7R,7aS)-6-[6-amino-8-(4-chlorophenyl)sulfanylpurin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-olSMILES: C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)[O-].[Na+]InChIKey: YIJFVHMIFGLKQL-DNBRLMRSSA-MInChI: 1S/C16H15ClN5O6PS.Na/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12;/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20);/q;+1/p-1/t9-,11-,12-,15-;/m1./s1
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(S)-WAY 100135,5-HT 1A受体拮抗剂CAS号: 149007-54-5 Compound CID : 14801905分子式: C24H35Cl2N3O2 分子量: 468.5IUPAC Name: N-tert-butyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanamide;dihydrochlorideSMILES: CC(C)(C)NC(=O)C(CN1CCN(CC1)C2=CC=CC=C2OC)C3=CC=CC=C3.Cl.ClInChIKey: VJGZNBYDSDEOED-UHFFFAOYSA-NInChI: 1S/C24H33N3O2.2ClH/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4;;/h5-13,20H,14-18H2,1-4H3,(H,25,28);2*1H
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