小分子和化合物库
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JNK-IN-7CAS号 : 1408064-71-0 Compound CID : 57340685分子式: C28H27N7O2 分子量: 493.56IUPAC Name: 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamideSMILES: CN(C)CC=CC(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CN=CC=C4InChIKey: RADRIIWGHYFWPP-WEVVVXLNSA-NInChI: InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
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苏尼替尼CAS号 : 557795-19-4(DMSO)分子式: C22H27FN4O2 分子量: 398.47SMILES: CCN(CC)CCNC(=O)C1=C(C)[NH]C(=C1C)/C=C/2C(=O)NC3=C2C=C(F)C=C3
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贝扎替尼(TSR-011)CAS号 : 1357920-84-3 Compound CID : 57345941分子式: C33H44FN5O3 分子量: 577.73IUPAC Name: 4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamideSMILES: CC(C)NC(=O)C1CCC(CC1)N2C3=C(C=CC(=C3)CN4CCC(CC4)C(C)(C)O)N=C2NC(=O)C5=CC=C(C=C5)FInChIKey: WSTUJEXAPHIEIM-UHFFFAOYSA-NInChI: InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)
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D-赤型鞘氨醇分子式: C18H37NO2 分子量: 299.492IUPAC Name: (E,2S,3R)-2-aminooctadec-4-ene-1,3-diolSMILES: CCCCCCCCCCCCCC=CC(C(CO)N)OInChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-NInChI: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
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2-(2,6-二氯苯氨基)苯乙酸CAS号 : 15307-86-5分子式: C14H11Cl2NO2 分子量: 296.15IUPAC Name: 2-[2-(2,6-dichloroanilino)phenyl]acetic acidSMILES: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)ClInChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-NInChI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
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异樱红素分子式: C16H14O5 分子量: 286.28IUPAC Name: (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-oneSMILES: COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)OInChIKey: HMUJXQRRKBLVOO-AWEZNQCLSA-NInChI: InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
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IRAK1 / 4抑制剂ICAS号 : 509093-47-4 Compound CID : 11983295分子式: C20H21N5O4 分子量: 395.41IUPAC Name: N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-3-nitrobenzamideSMILES: C1COCCN1CCN2C3=CC=CC=C3N=C2NC(=O)C4=CC(=CC=C4)[N+](=O)[O-]InChIKey: QTCFYQHZJIIHBS-UHFFFAOYSA-NInChI: InChI=1S/C20H21N5O4/c26-19(15-4-3-5-16(14-15)25(27)28)22-20-21-17-6-1-2-7-18(17)24(20)9-8-23-10-12-29-13-11-23/h1-7,14H,8-13H2,(H,21,22,26)
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JH-X-119-01CAS号 : 2227368-54-7 Compound CID : 131704492分子式: C25H20N6O3 分子量: 452.46IUPAC Name: N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamideSMILES: C=CC(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC(=O)C3=CC=CC(=N3)C4=CC=NN4InChIKey: WQVPGYMGERDXLH-UHFFFAOYSA-NInChI: InChI=1S/C25H20N6O3/c1-2-23(32)27-19-6-3-5-16(15-19)24(33)28-17-9-11-18(12-10-17)29-25(34)22-8-4-7-20(30-22)21-13-14-26-31-21/h2-15H,1H2,(H,26,31)(H,27,32)(H,28,33)(H,29,34)
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JH-X-119-01CAS号 : 2227368-54-7(DMSO) Compound CID : 131704492分子式: C25H20N6O3 分子量: 452.46IUPAC Name: N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamideSMILES: C=CC(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC(=O)C3=CC=CC(=N3)C4=CC=NN4InChIKey: WQVPGYMGERDXLH-UHFFFAOYSA-NInChI: InChI=1S/C25H20N6O3/c1-2-23(32)27-19-6-3-5-16(15-19)24(33)28-17-9-11-18(12-10-17)29-25(34)22-8-4-7-20(30-22)21-13-14-26-31-21/h2-15H,1H2,(H,26,31)(H,27,32)(H,28,33)(H,29,34)
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JH-VIII-157-02CAS号 : 1639422-97-1(DMSO)分子式: C28H27N5O2 分子量: 465.55SMILES: CCC1=CC2=C(C=C1C3=CN(N=C3)CC(=O)N(C)C)C(C4=C(C2=O)C5=C(N4)C=C(C=C5)C#N)(C)C
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JH-VIII-157-02CAS号 : 1639422-97-1 Compound CID : 127037084分子式: C28H27N5O2 分子量: 465.55IUPAC Name: 2-[4-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)pyrazol-1-yl]-N,N-dimethylacetamideSMILES: CCC1=CC2=C(C=C1C3=CN(N=C3)CC(=O)N(C)C)C(C4=C(C2=O)C5=C(N4)C=C(C=C5)C#N)(C)CInChIKey: IDGNCVHQDDOPND-UHFFFAOYSA-NInChI: InChI=1S/C28H27N5O2/c1-6-17-10-21-22(11-20(17)18-13-30-33(14-18)15-24(34)32(4)5)28(2,3)27-25(26(21)35)19-8-7-16(12-29)9-23(19)31-27/h7-11,13-14,31H,6,15H2,1-5H3
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