小分子和化合物库
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Y-33075,ROCK 抑制剂CAS号 : 199433-58-4 Compound CID : 9810884分子式: C16H16N4O 分子量: 280.33IUPAC Name: 4-[(1R)-1-aminoethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamideSMILES: CC(C1=CC=C(C=C1)C(=O)NC2=C3C=CNC3=NC=C2)NInChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-NInChI: InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1
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H-1152,ROCK 抑制剂CAS号 : 451462-58-1 Compound CID : 448043分子式: C16H21N3O2S 分子量: 319.42IUPAC Name: 4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinolineSMILES: CC1CNCCCN1S(=O)(=O)C2=CC=CC3=C2C(=CN=C3)CInChIKey: AWDORCFLUJZUQS-ZDUSSCGKSA-NInChI: InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
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LY2183240,花生四烯酸摄取抑制剂CAS号 : 874902-19-9 Compound CID : 11507802分子式: C17H17N5O 分子量: 307.35IUPAC Name: N,N-dimethyl-5-[(4-phenylphenyl)methyl]tetrazole-1-carboxamideSMILES: CN(C)C(=O)N1C(=NN=N1)CC2=CC=C(C=C2)C3=CC=CC=C3InChIKey: GZNIYOXWFCDBBJ-UHFFFAOYSA-NInChI: InChI=1S/C17H17N5O/c1-21(2)17(23)22-16(18-19-20-22)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
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花生四烯酸氟膦酸甲酯CAS号 : 188404-10-6 Compound CID : 10429254分子式: C21H36FO2P 分子量: 370.5IUPAC Name: (5Z,8Z,11Z,14Z)-1-[fluoro(methoxy)phosphoryl]icosa-5,8,11,14-tetraeneSMILES: CCCCCC=CCC=CCC=CCC=CCCCCP(=O)(OC)FInChIKey: KWKZCGMJGHHOKJ-ZKWNWVNESA-NInChI: InChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-
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棕榈酰基异丙基酰胺CAS号 : 189939-61-5 Compound CID : 5063962分子式: C19H39NO 分子量: 297.52IUPAC Name: N-propan-2-ylhexadecanamideSMILES: CCCCCCCCCCCCCCCC(=O)NC(C)CInChIKey: TZYVUGCYYQOTQR-UHFFFAOYSA-NInChI: InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)20-18(2)3/h18H,4-17H2,1-3H3,(H,20,21)
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JNJ-1661010CAS号 : 681136-29-8(DMSO)分子式: C19H19N5OS 分子量: 365.45SMILES: O=C(NC1=CC=CC=C1)N2CCN(CC2)C3=NC(=NS3)C4=CC=CC=C4
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PF-3845CAS号 : 1196109-52-0(DMSO)分子式: C24H23F3N4O2 分子量: 456.46SMILES: FC(F)(F)C1=CN=C(OC2=CC(=CC=C2)CC3CCN(CC3)C(=O)NC4=CN=CC=C4)C=C1
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URB597CAS号 : 546141-08-6(DMSO)分子式: C20H22N2O3 分子量: 338.4SMILES: NC(=O)C1=CC(=CC=C1)C2=CC=CC(=C2)OC(=O)NC3CCCCC3
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AT13148CAS号 : 1056901-62-2 Compound CID : 24905401分子式: C17H16ClN3O 分子量: 313.78IUPAC Name: (1S)-2-amino-1-(4-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanolSMILES: C1=CC(=CC=C1C2=CNN=C2)C(CN)(C3=CC=C(C=C3)Cl)OInChIKey: IIRWNGPLJQXWFJ-KRWDZBQOSA-NInChI: InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/t17-/m0/s1
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盐酸奈他地尔(AR-13324)CAS号 : 1253952-02-1 Compound CID : 66599892分子式: C28H27N3O3.2HCl 分子量: 526.45IUPAC Name: [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;dihydrochlorideSMILES: CC1=CC(=C(C=C1)C(=O)OCC2=CC=C(C=C2)C(CN)C(=O)NC3=CC4=C(C=C3)C=NC=C4)C.Cl.ClInChIKey: LDKTYVXXYUJVJM-FBHGDYMESA-NInChI: InChI=1S/C28H27N3O3.2ClH/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24;;/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32);2*1H/t26-;;/m1../s1
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AT13148CAS号 : 1056901-62-2 Compound CID : 24905401分子式: C17H16ClN3O 分子量: 313.78IUPAC Name: (1S)-2-amino-1-(4-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanolSMILES: C1=CC(=CC=C1C2=CNN=C2)C(CN)(C3=CC=C(C=C3)Cl)OInChIKey: IIRWNGPLJQXWFJ-KRWDZBQOSA-NInChI: InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/t17-/m0/s1
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BIA 10-2474CAS号 : 1233855-46-3 Compound CID : 46831476分子式: C16H20N4O2 分子量: 300.36IUPAC Name: N-cyclohexyl-N-methyl-4-(1-oxidopyridin-1-ium-3-yl)imidazole-1-carboxamideSMILES: CN(C1CCCCC1)C(=O)N2C=C(N=C2)C3=C[N+](=CC=C3)[O-]InChIKey: DOWVMJFBDGWVML-UHFFFAOYSA-NInChI: InChI=1S/C16H20N4O2/c1-18(14-7-3-2-4-8-14)16(21)19-11-15(17-12-19)13-6-5-9-20(22)10-13/h5-6,9-12,14H,2-4,7-8H2,1H3
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