小分子和化合物库
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芹菜素分子式: C15H10O5 分子量: 270.24IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-oneSMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OInChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-NInChI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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柠檬酸伊沙佐米(MLN9708)CAS号 : 1201902-80-8 Compound CID : 49867936分子式: C20H23BCl2N2O9 分子量: 517.12IUPAC Name: 4-(carboxymethyl)-2-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acidSMILES: B1(OC(=O)CC(O1)(CC(=O)O)C(=O)O)C(CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)ClInChIKey: YTXSYWAKVMZICI-PVCZSOGJSA-NInChI: InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20?/m0/s1
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卡维地洛CAS号 : 72956-09-3 Compound CID : 2585分子式: C24H26N2O4 分子量: 406.47IUPAC Name: 1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-olSMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)OInChIKey: OGHNVEJMJSYVRP-UHFFFAOYSA-NInChI: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
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CP-809101,5-HT2C受体激动剂CAS号 : 479683-64-2 Compound CID : 9901086分子式: C15H17ClN4O 分子量: 304.77IUPAC Name: 2-[(3-chlorophenyl)methoxy]-6-piperazin-1-ylpyrazineSMILES: C1CN(CCN1)C2=CN=CC(=N2)OCC3=CC(=CC=C3)ClInChIKey: PCWGGOVOEWHPMG-UHFFFAOYSA-NInChI: InChI=1S/C15H17ClN4O/c16-13-3-1-2-12(8-13)11-21-15-10-18-9-14(19-15)20-6-4-17-5-7-20/h1-3,8-10,17H,4-7,11H2
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CEP-18770 (Delanzomib),蛋白酶体抑制剂CAS号 : 847499-27-8 Compound CID : 24800541分子式: C21H28BN3O5 分子量: 413.28IUPAC Name: [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acidSMILES: B(C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C1=CC=CC(=N1)C2=CC=CC=C2)(O)OInChIKey: SJFBTAPEPRWNKH-CCKFTAQKSA-NInChI: InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1
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马来酸美西麦角分子式: C25H31N3O6 分子量: 469.53IUPAC Name: (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioic acidSMILES: CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C.C(=CC(=O)O)C(=O)OInChIKey: LWYXFDXUMVEZKS-ZVFOLQIPSA-NInChI: InChI=1S/C21H27N3O2.C4H4O4/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14;5-3(6)1-2-4(7)8/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15+,19-;/m1./s1
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Ro 60-0175 富马酸盐CAS号 : 169675-09-6 Compound CID : 6446435分子式: C11H12ClFN2.C4H4O4 分子量: 342.75IUPAC Name: (E)-but-2-enedioic acid;(2S)-1-(6-chloro-5-fluoroindol-1-yl)propan-2-amineSMILES: CC(CN1C=CC2=CC(=C(C=C21)Cl)F)N.C(=CC(=O)O)C(=O)OInChIKey: CEPHEXXZGQBXGT-XZTIXWOLSA-NInChI: InChI=1S/C11H12ClFN2.C4H4O4/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15;5-3(6)1-2-4(7)8/h2-5,7H,6,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t7-;/m0./s1
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PF 04479745,5-HT2激动剂CAS号 : 1065110-43-1 Compound CID : 90644511分子式: C17H22N4 分子量: 282.39IUPAC Name: (9S)-2-benzyl-N,9-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amineSMILES: CC1CNCCC2=C1N=C(N=C2NC)CC3=CC=CC=C3InChIKey: IHHALLDEDARSAL-LBPRGKRZSA-NInChI: InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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AltanserinCAS号 : 76330-71-7 Compound CID : 3033677分子式: C22H22FN3O2S 分子量: 411.5IUPAC Name: 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-oneSMILES: C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=SInChIKey: SMYALUSCZJXWHG-UHFFFAOYSA-NInChI: InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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PI 1840CAS号 : 1401223-22-0 Compound CID : 56945245分子式: C22H26N4O3 分子量: 394.47IUPAC Name: N-propan-2-yl-2-(4-propylphenoxy)-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamideSMILES: CCCC1=CC=C(C=C1)OCC(=O)N(CC2=NC(=NO2)C3=CN=CC=C3)C(C)CInChIKey: ZVVXAODXPVWGMF-UHFFFAOYSA-NInChI: InChI=1S/C22H26N4O3/c1-4-6-17-8-10-19(11-9-17)28-15-21(27)26(16(2)3)14-20-24-22(25-29-20)18-7-5-12-23-13-18/h5,7-13,16H,4,6,14-15H2,1-3H3
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