小分子和化合物库
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吡咯喹啉醌 (PQQ)CAS号: 72909-34-3分子式: C14H6N2O8 分子量: 330.21IUPAC Name: 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acidSMILES: C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)OInChIKey: MMXZSJMASHPLLR-UHFFFAOYSA-NInChI: 1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
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Kartogenin,促进人间充质干细胞向软骨细胞的分化CAS号: 4727-31-5分子式: C20H15NO3 分子量: 317.34IUPAC Name: 2-[(4-phenylphenyl)carbamoyl]benzoic acidSMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)OInChIKey: SLUINPGXGFUMLL-UHFFFAOYSA-NInChI: 1S/C20H15NO3/c22-19(17-8-4-5-9-18(17)20(23)24)21-16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,21,22)(H,23,24)
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A-68930 盐酸盐CAS号: 130465-39-3分子式: C16H17NO3·HCl 分子量: 307.77IUPAC Name: (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochlorideSMILES: C1C(OC(C2=C1C(=C(C=C2)O)O)CN)C3=CC=CC=C3.ClInChIKey: PQPGUUQPTSMLKU-YYLIZZNMSA-NInChI: 1S/C16H17NO3.ClH/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10;/h1-7,14-15,18-19H,8-9,17H2;1H/t14-,15-;/m0./s1
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Luminol 钠盐CAS号: 20666-12-0分子式: C8H6N3O2Na 分子量: 199.14IUPAC Name: sodium;8-amino-2H-phthalazin-3-ide-1,4-dioneSMILES: C1=CC2=C(C(=C1)N)C(=O)N[N-]C2=O.[Na+]InChIKey: RVJVDCVIJCBUTH-UHFFFAOYSA-MInChI: 1S/C8H7N3O2.Na/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12;/h1-3H,(H4,9,10,11,12,13);/q;+1/p-1
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莫诺苷CAS号: 25406-64-8分子式: C17H26O11 分子量: 406.38IUPAC Name: methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylateSMILES: CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OCInChIKey: YTZSBJLNMIQROD-SFBCHFHNSA-NInChI: 1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1
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AMPA ReceptorsCAS号: 875927-64-3分子式: C17H19FN2O2S 分子量: 334.41IUPAC Name: N-[(2R)-5-(6-fluoropyridin-3-yl)-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamideSMILES: CC(C)S(=O)(=O)NC1CC2=C(C1)C=C(C=C2)C3=CN=C(C=C3)FInChIKey: QXQSUBKWSHMXDP-MRXNPFEDSA-NInChI: 1S/C17H19FN2O2S/c1-11(2)23(21,22)20-16-8-13-4-3-12(7-15(13)9-16)14-5-6-17(18)19-10-14/h3-7,10-11,16,20H,8-9H2,1-2H3/t16-/m1/s1
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PF 06273340,Pan-Trk抑制剂CAS号: 1402438-74-7 Compound CID : 66571548分子式: C23H22ClN7O3 分子量: 479.93IUPAC Name: N-[5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl]-2-(5-chloropyridin-2-yl)acetamideSMILES: CC(C)(CO)N1C=C(C2=CN=C(N=C21)N)C(=O)C3=CC(=CN=C3)NC(=O)CC4=NC=C(C=C4)ClInChIKey: BPIWZDNVMQQBQX-UHFFFAOYSA-NInChI: 1S/C23H22ClN7O3/c1-23(2,12-32)31-11-18(17-10-28-22(25)30-21(17)31)20(34)13-5-16(9-26-7-13)29-19(33)6-15-4-3-14(24)8-27-15/h3-5,7-11,32H,6,12H2,1-2H3,(H,29,33)(H2,25,28,30)
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MK 0677,生长激素释放肽受体激动剂CAS号: 159752-10-0 Compound CID : 6450830分子式: C28H40N4O8S2 分子量: 624.77IUPAC Name: 2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;methanesulfonic acidSMILES: CC(C)(C(=O)NC(COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)N.CS(=O)(=O)OInChIKey: DUGMCDWNXXFHDE-VZYDHVRKSA-NInChI: See more
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DREADD 激动剂 21 二盐酸盐CAS号: 2250025-92-2分子式: C17H18N4·2HCl 分子量: 351.27IUPAC Name: 6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine;dihydrochlorideSMILES: C1CN(CCN1)C2=NC3=CC=CC=C3NC4=CC=CC=C42.Cl.ClInChIKey: SETCOPAXYQJWKI-UHFFFAOYSA-NInChI: 1S/C17H18N4.2ClH/c1-2-6-14-13(5-1)17(21-11-9-18-10-12-21)20-16-8-4-3-7-15(16)19-14;;/h1-8,18-19H,9-12H2;2*1H
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DIM-C-pPhOH,Nur77拮抗剂CAS号: 151358-47-3分子式: C23H18N2O 分子量: 338.408IUPAC Name: 4-[bis(1H-indol-3-yl)methyl]phenolSMILES: C1=CC=C2C(=C1)C(=CN2)C(C3=CC=C(C=C3)O)C4=CNC5=CC=CC=C54InChIKey: QCPDFNWJBQMXLI-UHFFFAOYSA-NInChI: 1S/C23H18N2O/c26-16-11-9-15(10-12-16)23(19-13-24-21-7-3-1-5-17(19)21)20-14-25-22-8-4-2-6-18(20)22/h1-14,23-26H
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Bicifadine hydrochloride,去甲肾上腺素CAS号: 66504-75-4分子式: C12H15N•HCl 分子量: 209.72IUPAC Name: 1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane;hydrochlorideSMILES: CC1=CC=C(C=C1)C23CC2CNC3.ClInChIKey: OTZOPAFTLUOBOM-UHFFFAOYSA-NInChI: 1S/C12H15N.ClH/c1-9-2-4-10(5-3-9)12-6-11(12)7-13-8-12;/h2-5,11,13H,6-8H2,1H3;1H
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D-(+)-麦芽糖一水合物分子式: C12H22O11•H2O 分子量: 360.31IUPAC Name: (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal;hydrateSMILES: C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O.OInChIKey: HBDJFVFTHLOSDW-DNDLZOGFSA-NInChI: 1S/C12H22O11.H2O/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12;/h1,4-12,14-21H,2-3H2;1H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+;/m0./s1
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