小分子和化合物库
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双氯非那胺CAS号 : 120-97-8(DMSO) Compound CID : 3038分子式: C6H6Cl2N2O4S2 分子量: 305.16IUPAC Name: 4,5-dichlorobenzene-1,3-disulfonamideSMILES: C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)NInChIKey: GJQPMPFPNINLKP-UHFFFAOYSA-NInChI: InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)
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p-Hydroxyphenethyl trans-ferulateCAS号 : 84873-15-4 Compound CID : 637308分子式: C18H18O5 分子量: 314.33IUPAC Name: 2-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateSMILES: COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=C(C=C2)O)OInChIKey: JMSFLLZUCIXALN-WEVVVXLNSA-NInChI: InChI=1S/C18H18O5/c1-22-17-12-14(4-8-16(17)20)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5+
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FIIN-3CAS号 : 1637735-84-2 Compound CID : 73707531分子式: C34H36Cl2N8O4 分子量: 691.61IUPAC Name: N-[4-[[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamideSMILES: CN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(CC4=CC=C(C=C4)NC(=O)C=C)C(=O)NC5=C(C(=CC(=C5Cl)OC)OC)ClInChIKey: SFLKJNSBBVSPFE-UHFFFAOYSA-NInChI: InChI=1S/C34H36Cl2N8O4/c1-5-30(45)40-24-8-6-22(7-9-24)20-44(34(46)41-33-31(35)26(47-3)18-27(48-4)32(33)36)29-19-28(37-21-38-29)39-23-10-12-25(13-11-23)43-16-14-42(2)15-17-43/h5-13,18-19,21H,1,14-17,20H2,2-4H3,(H,40,45)(H,41,46)(H,37,38,39)
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FIIN-3CAS号 : 1637735-84-2(DMSO)分子式: C34H36Cl2N8O4 分子量: 691.61SMILES: CN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(CC4=CC=C(C=C4)NC(=O)C=C)C(=O)NC5=C(C(=CC(=C5Cl)OC)OC)Cl
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AZD4547,新型FGFR抑制剂CAS号 : 1035270-39-3 Compound CID : 51039095分子式: C26H33N5O3 分子量: 463.57IUPAC Name: N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]benzamideSMILES: CC1CN(CC(N1)C)C2=CC=C(C=C2)C(=O)NC3=NNC(=C3)CCC4=CC(=CC(=C4)OC)OCInChIKey: VRQMAABPASPXMW-HDICACEKSA-NInChI: InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+
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BGJ398 (NVP-BGJ398),FGFR抑制剂CAS号 : 872511-34-7 Compound CID : 53235510分子式: C26H31Cl2N7O3 分子量: 560.48IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylureaSMILES: CCN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)ClInChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-NInChI: InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)
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尼达尼布 (BIBF 1120)CAS号 : 656247-17-5 Compound CID : 135423438分子式: C31H33N5O4 分子量: 539.62IUPAC Name: methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylateSMILES: CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)OInChIKey: CPMDPSXJELVGJG-UHFFFAOYSA-NInChI: InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3
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普纳替尼 (AP24534)CAS号 : 943319-70-8 Compound CID : 24826799分子式: C29H27F3N6O 分子量: 532.57IUPAC Name: 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamideSMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-NInChI: InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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TAE684(NVP-TAE684),ALK抑制剂CAS号 : 761439-42-3 Compound CID : 16038120分子式: C30H40ClN7O3S 分子量: 614.2IUPAC Name: 5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamineSMILES: CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OCInChIKey: QQWUGDVOUVUTOY-UHFFFAOYSA-NInChI: InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
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布林佐胺CAS号 : 138890-62-7 Compound CID : 68844分子式: C12H21N3O5S3 分子量: 383.51IUPAC Name: (4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamideSMILES: CCNC1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOCInChIKey: HCRKCZRJWPKOAR-JTQLQIEISA-NInChI: InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
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