小分子和化合物库
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NYC-488,新型钙蛋白酶抑制剂CAS号: 1448429-06-8 Compound CID : 71660816分子式: C19H17FN6O5S 分子量: 460.4IUPAC Name: (2S,3S)-3-[[(2S)-1-[[1-(4-fluorophenyl)triazol-4-yl]methylamino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]carbamoyl]oxirane-2-carboxylic acidSMILES: C1=CC(=CC=C1N2C=C(N=N2)CNC(=O)C(CC3=CSC=N3)NC(=O)C4C(O4)C(=O)O)FInChIKey: IPWMYOJQVHCYRC-JYJNAYRXSA-NInChI: 1S/C19H17FN6O5S/c20-10-1-3-13(4-2-10)26-7-12(24-25-26)6-21-17(27)14(5-11-8-32-9-22-11)23-18(28)15-16(31-15)19(29)30/h1-4,7-9,14-16H,5-6H2,(H,21,27)(H,23,28)(H,29,30)/t14-,15-,16-/m0/s1
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(1R,1'S,3'R/1R,1'R,3'S)-L-054,264CAS号: 208706-12-1 Compound CID : 9915239分子式: C33H41N5O2 分子量: 539.71IUPAC Name: N-[(2R)-1-[[(1R,3S)-3-(aminomethyl)cyclohexyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamideSMILES: C1CC(CC(C1)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)N4CCC5(CC4)C=CC6=CC=CC=C56)CNInChIKey: DAMXHAMKVXERLM-FVBCXUTKSA-NInChI: See more
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NF 157,P2Y11和P2X1拮抗剂CAS号: 104869-26-3 Compound CID : 71433548分子式: C49H28F2N6Na6O23S6 分子量: 1437.08SMILES: See moreInChIKey: QJFCMJZVZFAWGF-UHFFFAOYSA-H
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喹吖因 二盐酸盐分子式: C23H30ClN3O·2HCl 分子量: 472.88IUPAC Name: 4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrochlorideSMILES: CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC.Cl.ClInChIKey: UDKVBVICMUEIKS-UHFFFAOYSA-NInChI: 1S/C23H30ClN3O.2ClH/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;;/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);2*1H
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8-辛酰氧基芘-1,3,6-三磺酸三钠盐CAS号: 115787-84-3分子式: C24H21Na3O11S3 分子量: 650.58IUPAC Name: trisodium;8-octanoyloxypyrene-1,3,6-trisulfonateSMILES: CCCCCCCC(=O)OC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]InChIKey: RZVSWISDVXUSGY-UHFFFAOYSA-KInChI: See more
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乙酸龙舌兰皂苷酯分子式: C29H44O5 分子量: 472.67IUPAC Name: [(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetateSMILES: CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC(=O)C)C)C)C)OC1InChIKey: CVKZWRTYHCDWTE-RSEFXUKDSA-NInChI: See more
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甘油单油酸酯CAS号: 25496-72-4分子式: C21H40O4 分子量: 356.54IUPAC Name: 2,3-dihydroxypropyl (Z)-octadec-9-enoateSMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OInChIKey: RZRNAYUHWVFMIP-KTKRTIGZSA-NInChI: 1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
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8-溴腺苷5'-三磷酸钠盐CAS号: 81035-56-5 Compound CID : 90477395分子式: C10H15BrN5O13P3•x(Na) 分子量: 586.08 (free)IUPAC Name: sodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphateSMILES: C1=NC(=C2C(=N1)N(C(=N2)Br)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)[O-])O)O)N.[Na+]InChIKey: CDLMOHDSMLZBCO-GWTDSMLYSA-MInChI: See more
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CP 1282CAS号: 69712-30-7 Compound CID : 155329分子式: C17H17N7O8S4 分子量: 575.62IUPAC Name: (6R,7S)-7-[[2-[(4-carboxy-3-oxo-1,2-thiazol-5-yl)sulfanyl]acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidSMILES: CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CSC4=C(C(=O)NS4)C(=O)O)OC)SC2)C(=O)OInChIKey: WCUINLYXNAJTNU-WBVHZDCISA-NInChI: 1S/C17H17N7O8S4/c1-23-16(19-21-22-23)35-4-6-3-34-15-17(32-2,14(31)24(15)9(6)12(29)30)18-7(25)5-33-13-8(11(27)28)10(26)20-36-13/h15H,3-5H2,1-2H3,(H,18,25)(H,20,26)(H,27,28)(H,29,30)/t15-,17+/m1/s1
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反式-β-金合欢烯分子式: C15H24 分子量: 204.35IUPAC Name: (6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-trieneSMILES: CC(=CCCC(=CCCC(=C)C=C)C)CInChIKey: JSNRRGGBADWTMC-NTCAYCPXSA-NInChI: 1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+
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