小分子和化合物库
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S3I-201,STAT3抑制剂CAS号: 501919-59-1 Compound CID : 252682分子式: C16H15NO7S 分子量: 365.36IUPAC Name: 2-hydroxy-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acidSMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)NC2=CC(=C(C=C2)C(=O)O)OInChIKey: HWNUSGNZBAISFM-UHFFFAOYSA-NInChI: 1S/C16H15NO7S/c1-10-2-5-12(6-3-10)25(22,23)24-9-15(19)17-11-4-7-13(16(20)21)14(18)8-11/h2-8,18H,9H2,1H3,(H,17,19)(H,20,21)
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(3S,4S)-托法替尼CAS号: 1092578-47-6 Compound CID : 20111936分子式: C16H20N6O 分子量: 312.37IUPAC Name: 3-[(3S,4S)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrileSMILES: CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#NInChIKey: UJLAWZDWDVHWOW-WCQYABFASA-NInChI: 1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m0/s1
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(3S,4R)-托法替尼CAS号: 1092578-48-7 Compound CID : 9966538分子式: C16H20N6O 分子量: 312.37IUPAC Name: 3-[(3S,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrileSMILES: CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#NInChIKey: UJLAWZDWDVHWOW-DGCLKSJQSA-NInChI: 1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13-/m1/s1
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3-[3-(胆酰胺丙基)二甲基铵]-1-丙磺酸内盐CAS号: 75621-03-3分子式: C32H58N2O7S 分子量: 614.88IUPAC Name: See moreSMILES: CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)CInChIKey: UMCMPZBLKLEWAF-BCTGSCMUSA-NInChI: See more
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双烯雌酚分子式: C18H18O2 分子量: 266.33IUPAC Name: 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenolSMILES: CC=C(C1=CC=C(C=C1)O)C(=CC)C2=CC=C(C=C2)OInChIKey: NFDFQCUYFHCNBW-SCGPFSFSSA-NInChI: 1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+
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德尔塔拉辛CAS号: 1440898-61-2分子式: C40H37N5O 分子量: 603.75IUPAC Name: 1-benzyl-2-[4-[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazoleSMILES: C1CNCCC1C(COC2=CC=C(C=C2)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5)N6C7=CC=CC=C7N=C6C8=CC=CC=C8InChIKey: LTZKEDSUXKTTTC-KXQOOQHDSA-NInChI: 1S/C40H37N5O/c1-3-11-29(12-4-1)27-44-36-17-9-7-15-34(36)42-39(44)32-19-21-33(22-20-32)46-28-38(30-23-25-41-26-24-30)45-37-18-10-8-16-35(37)43-40(45)31-13-5-2-6-14-31/h1-22,30,38,41H,23-28H2/t38-/m1/s1
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ANA-12,TrkB拮抗剂CAS号: 219766-25-3分子式: C22H21N3O3S 分子量: 407.49IUPAC Name: N-[2-[(2-oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamideSMILES: C1CCNC(=O)C(C1)NC(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4S3InChIKey: TUSCYCAIGRVBMD-UHFFFAOYSA-NInChI: 1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26)
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N,N-二乙基对苯二胺草酸盐分子式: C12H18N2O4 分子量: 254.28IUPAC Name: 4-N,4-N-diethylbenzene-1,4-diamine;oxalic acidSMILES: CCN(CC)C1=CC=C(C=C1)N.CCN(CC)C1=CC=C(C=C1)N.C(=O)(C(=O)O)OInChIKey: JJEXNPALAITIMN-UHFFFAOYSA-NInChI: 1S/2C10H16N2.C2H2O4/c2*1-3-12(4-2)10-7-5-9(11)6-8-10;3-1(4)2(5)6/h2*5-8H,3-4,11H2,1-2H3;(H,3,4)(H,5,6)
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(4-氨基-2-硝基苯基)甲醇CAS号: 22996-17-4分子式: C7H8N2O3 分子量: 168.15IUPAC Name: (4-amino-2-nitrophenyl)methanolSMILES: C1=CC(=C(C=C1N)[N+](=O)[O-])COInChIKey: LYFKDORDJDVFOZ-UHFFFAOYSA-NInChI: 1S/C7H8N2O3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-3,10H,4,8H2
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4,4''-二胺基四联苯CAS号: 53693-67-7分子式: C24H20N2 分子量: 336.43IUPAC Name: 4-[4-[4-(4-aminophenyl)phenyl]phenyl]anilineSMILES: C1=CC(=CC=C1C2=CC=C(C=C2)C3=CC=C(C=C3)N)C4=CC=C(C=C4)NInChIKey: JZIAOTUERDUSJC-UHFFFAOYSA-NInChI: 1S/C24H20N2/c25-23-13-9-21(10-14-23)19-5-1-17(2-6-19)18-3-7-20(8-4-18)22-11-15-24(26)16-12-22/h1-16H,25-26H2
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