小分子和化合物库
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SB 200646盐酸盐CAS号: 143797-62-0 Compound CID : 5311422分子式: C15H15ClN4O 分子量: 302.76IUPAC Name: 1-(1-methylindol-5-yl)-3-pyridin-3-ylurea;hydrochlorideSMILES: CN1C=CC2=C1C=CC(=C2)NC(=O)NC3=CN=CC=C3.ClInChIKey: IGRYPUQJEDJLHC-UHFFFAOYSA-NInChI: 1S/C15H14N4O.ClH/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13;/h2-10H,1H3,(H2,17,18,20);1H
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马来酸曲美布汀CAS号: 34140-59-5 Compound CID : 5388977分子式: C22H29NO5.C4H4O4 分子量: 503.54IUPAC Name: (Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoateSMILES: CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)C.C(=CC(=O)O)C(=O)OInChIKey: FSRLGULMGJGKGI-BTJKTKAUSA-NInChI: 1S/C22H29NO5.C4H4O4/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;5-3(6)1-2-4(7)8/h8-14H,7,15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
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ISRIB(反式异构体)CAS号: 1597403-47-8分子式: C22H24Cl2N2O4 分子量: 451.34IUPAC Name: 2-(4-chlorophenoxy)-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]acetamideSMILES: C1CC(CCC1NC(=O)COC2=CC=C(C=C2)Cl)NC(=O)COC3=CC=C(C=C3)ClInChIKey: HJGMCDHQPXTGAV-UHFFFAOYSA-NInChI: 1S/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)
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KD5170,HDAC抑制剂CAS号: 940943-37-3分子式: C20H25N3O5S2 分子量: 451.55IUPAC Name: S-[2-[6-[[4-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]pyridin-3-yl]-2-oxoethyl] ethanethioateSMILES: CC(=O)SCC(=O)C1=CN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)OCCCN(C)CInChIKey: KXWBUKMWZKTHCV-UHFFFAOYSA-NInChI: 1S/C20H25N3O5S2/c1-15(24)29-14-19(25)16-5-10-20(21-13-16)22-30(26,27)18-8-6-17(7-9-18)28-12-4-11-23(2)3/h5-10,13H,4,11-12,14H2,1-3H3,(H,21,22)
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Diprotin B,竞争性二肽基肽酶IV抑制剂CAS号: 90614-49-6分子式: C16H29N3O4 分子量: 327.42IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acidSMILES: CC(C)CC(C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)C)NInChIKey: NHXZRXLFOBFMDM-AVGNSLFASA-NInChI: 1S/C16H29N3O4/c1-9(2)8-11(16(22)23)18-14(20)12-6-5-7-19(12)15(21)13(17)10(3)4/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23)/t11-,12-,13-/m0/s1
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LM11A 31 二盐酸盐CAS号: 1243259-19-9 Compound CID : 91654620分子式: C12H25N3O2•2HCl 分子量: 316.27IUPAC Name: (2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide;dihydrochlorideSMILES: CCC(C)C(C(=O)NCCN1CCOCC1)N.Cl.ClInChIKey: LLIHJRRZJDEKLB-ULEGLUPFSA-NInChI: 1S/C12H25N3O2.2ClH/c1-3-10(2)11(13)12(16)14-4-5-15-6-8-17-9-7-15;;/h10-11H,3-9,13H2,1-2H3,(H,14,16);2*1H/t10-,11-;;/m0../s1
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ω-Conotoxin GVIA TFACAS号: 106375-28-4(free base)分子式: C120H182N38O43S6(free base) 分子量: 3037.36(free base)
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伪原薯蓣皂苷CAS号: 102115-79-7 Compound CID : 51346147分子式: C51H82O21 分子量: 1031.18IUPAC Name: See moreSMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)OInChIKey: MDCUMTGKKLOMCW-MQDUZHDNSA-NInChI: See more
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手霉素ACAS号: 52665-74-4 Compound CID : 6438330分子式: C31H38N2O7 分子量: 550.64IUPAC Name: (2E,4E,6R)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamideSMILES: CCCCC(C)C=C(C)C=C(C)C(=O)NC1=CC(C2C(C1=O)O2)(C=CC=CC=CC(=O)NC3=C(CCC3=O)O)OInChIKey: TWWQHCKLTXDWBD-MVTGTTCWSA-NInChI: See more
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Dermorphin,激动剂CAS号: 77614-16-5 Compound CID : 5485199分子式: C40H50N8O10 分子量: 802.88IUPAC Name: See moreSMILES: CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CO)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)NInChIKey: FHZPGIUBXYVUOY-VWGYHWLBSA-NInChI: See more
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CFM-4,CARP-1模拟物CAS号: 331458-02-7分子式: C22H16ClN3OS 分子量: 405.9IUPAC Name: 1'-[(2-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-oneSMILES: C1=CC=C(C=C1)C2=NNC3(S2)C4=CC=CC=C4N(C3=O)CC5=CC=CC=C5ClInChIKey: PMADITKBVODKSF-UHFFFAOYSA-NInChI: 1S/C22H16ClN3OS/c23-18-12-6-4-10-16(18)14-26-19-13-7-5-11-17(19)22(21(26)27)25-24-20(28-22)15-8-2-1-3-9-15/h1-13,25H,14H2
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LMK 235,HDAC抑制剂CAS号: 1418033-25-6分子式: C15H22N2O4 分子量: 294.35IUPAC Name: N-[6-(hydroxyamino)-6-oxohexoxy]-3,5-dimethylbenzamideSMILES: CC1=CC(=CC(=C1)C(=O)NOCCCCCC(=O)NO)CInChIKey: VRYZCEONIWEUAV-UHFFFAOYSA-NInChI: 1S/C15H22N2O4/c1-11-8-12(2)10-13(9-11)15(19)17-21-7-5-3-4-6-14(18)16-20/h8-10,20H,3-7H2,1-2H3,(H,16,18)(H,17,19)
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