小分子和化合物库
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双氢麦角胺甲磺酸盐分子式: C33H37N5O5·CH4O3S 分子量: 679.79IUPAC Name: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acidSMILES: CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)OInChIKey: ADYPXRFPBQGGAH-UMYZUSPBSA-NInChI: InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1
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GR 46611,5-HT 1B / 1D激动剂CAS号 : 185259-85-2 Compound CID : 6160690分子式: C23H27N3O2 分子量: 377.49IUPAC Name: (E)-3-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamideSMILES: CN(C)CCC1=CNC2=C1C=C(C=C2)C=CC(=O)NCC3=CC=C(C=C3)OCInChIKey: LBVZWEWTNUDWNS-YRNVUSSQSA-NInChI: InChI=1S/C23H27N3O2/c1-26(2)13-12-19-16-24-22-10-6-17(14-21(19)22)7-11-23(27)25-15-18-4-8-20(28-3)9-5-18/h4-11,14,16,24H,12-13,15H2,1-3H3,(H,25,27)/b11-7+
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PNU 142633,5-HT1激动剂CAS号 : 187665-65-2 Compound CID : 9845148分子式: C24H30N4O3 分子量: 422.53IUPAC Name: (1S)-1-[2-[4-(4-carbamoylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamideSMILES: CNC(=O)C1=CC2=C(C=C1)C(OCC2)CCN3CCN(CC3)C4=CC=C(C=C4)C(=O)NInChIKey: PNTVCCRNJOGKGA-QFIPXVFZSA-NInChI: InChI=1S/C24H30N4O3/c1-26-24(30)19-4-7-21-18(16-19)9-15-31-22(21)8-10-27-11-13-28(14-12-27)20-5-2-17(3-6-20)23(25)29/h2-7,16,22H,8-15H2,1H3,(H2,25,29)(H,26,30)/t22-/m0/s1
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Wee1抑制剂CAS号 : 622855-37-2 Compound CID : 10384072分子式: C20H11ClN2O3 分子量: 362.77IUPAC Name: 4-(2-chlorophenyl)-9-hydroxy-6H-pyrrolo[3,4-c]carbazole-1,3-dioneSMILES: C1=CC=C(C(=C1)C2=CC3=C(C4=C(N3)C=CC(=C4)O)C5=C2C(=O)NC5=O)ClInChIKey: DPEXRCOBPACFOO-UHFFFAOYSA-NInChI: InChI=1S/C20H11ClN2O3/c21-13-4-2-1-3-10(13)11-8-15-16(18-17(11)19(25)23-20(18)26)12-7-9(24)5-6-14(12)22-15/h1-8,22,24H,(H,23,25,26)
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BRL-15572 DihydrochlorideCAS号 : 193611-72-2(DMSO)分子式: C25H27ClN2O·2HCl 分子量: 479.87SMILES: Cl.Cl.OC(CN1CCN(CC1)C2=CC(=CC=C2)Cl)C(C3=CC=CC=C3)C4=CC=CC=C4
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Bosutinib (SKI-606)CAS号 : 380843-75-4(DMSO)分子式: C26H29Cl2N5O3 分子量: 530.45SMILES: COC1=C(Cl)C=C(Cl)C(=C1)NC2=C(C=NC3=CC(=C(OC)C=C23)OCCCN4CCN(C)CC4)C#N
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Dovitinib (TKI-258)CAS号 : 405169-16-6(DMSO)分子式: C21H21FN6O 分子量: 392.43SMILES: CN1CCN(CC1)C2=CC3=C(C=C2)N=C([NH]3)C4=C(N)C5=C(NC4=O)C=CC=C5F
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KW-2449CAS号 : 1000669-72-6(DMSO)分子式: C20H20N4O 分子量: 332.4SMILES: O=C(N1CCNCC1)C2=CC=C(C=C2)/C=C/C3=N[NH]C4=C3C=CC=C4
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Galunisertib (LY2157299)CAS号 : 700874-72-2(DMSO)分子式: C22H19N5O 分子量: 369.42SMILES: CC1=CC=CC(=N1)C2=N[N]3CCCC3=C2C4=CC=NC5=C4C=C(C=C5)C(N)=O
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Sotrastaurin (AEB071)CAS号 : 425637-18-9(DMSO)分子式: C25H22N6O2 分子量: 438.48SMILES: CN1CCN(CC1)C2=NC(=C3C=CC=CC3=N2)C4=C(C(=O)NC4=O)C5=C[NH]C6=C5C=CC=C6
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佐米曲坦CAS号 : 139264-17-8(DMSO)分子式: C16H21N3O2 分子量: 287.36SMILES: CN(C)CCC1=C[NH]C2=C1C=C(CC3COC(=O)N3)C=C2
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