小分子和化合物库
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1,3,5-三(二甲基胺丙基)-1,3,5-六氢化三嗪CAS号: 15875-13-5 Compound CID : 85160分子式: C18H42N6 分子量: 342.56IUPAC Name: 3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amineSMILES: CN(C)CCCN1CN(CN(C1)CCCN(C)C)CCCN(C)CInChIKey: FZQMJOOSLXFQSU-UHFFFAOYSA-NInChI: 1S/C18H42N6/c1-19(2)10-7-13-22-16-23(14-8-11-20(3)4)18-24(17-22)15-9-12-21(5)6/h7-18H2,1-6H3
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93 反式-2-(3-氯苯基)环丙烷-1-羧酸CAS号: 16633-45-7 Compound CID : 11206387分子式: C10H9ClO2 分子量: 196.63IUPAC Name: (1R,2R)-2-(3-chlorophenyl)cyclopropane-1-carboxylic acidSMILES: C1C(C1C(=O)O)C2=CC(=CC=C2)ClInChIKey: YGWYJGWUNQIPPV-DTWKUNHWSA-NInChI: 1S/C10H9ClO2/c11-7-3-1-2-6(4-7)8-5-9(8)10(12)13/h1-4,8-9H,5H2,(H,12,13)/t8-,9+/m0/s1
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2,2,6,6-四甲基-4-哌啶硬脂酸酯CAS号: 167078-06-0 Compound CID : 14113416分子式: C27H53NO2 分子量: 423.72IUPAC Name: (2,2,6,6-tetramethylpiperidin-4-yl) octadecanoateSMILES: CCCCCCCCCCCCCCCCCC(=O)OC1CC(NC(C1)(C)C)(C)CInChIKey: JMUOXOJMXILBTE-UHFFFAOYSA-NInChI: 1S/C27H53NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)30-24-22-26(2,3)28-27(4,5)23-24/h24,28H,6-23H2,1-5H3
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玉米黄质分子式: C40H56O2 分子量: 568.87IUPAC Name: (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-olSMILES: CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)CInChIKey: JKQXZKUSFCKOGQ-QAYBQHTQSA-NInChI: See more
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莫西克汀CAS号: 113507-06-5分子式: C37H53NO8 分子量: 639.82IUPAC Name: See moreSMILES: CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)CInChIKey: YZBLFMPOMVTDJY-LSGXYNIPSA-NInChI: See more
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金链菌素CAS号: 2825-00-5分子式: C22H23NO6 分子量: 397.42IUPAC Name: 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-oneSMILES: CC1=C(OC(=C(C1=O)C)OC)C2CC(=CC(=CC3=CC=C(C=C3)[N+](=O)[O-])C)CO2InChIKey: GQKXCBCSVYJUMI-WACKOAQBSA-NInChI: 1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10-/t19-/m1/s1
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3-羟基十八烷酸CAS号: 45261-96-9分子式: C18H36O3 分子量: 300.48IUPAC Name: 3-hydroxyoctadecanoic acidSMILES: CCCCCCCCCCCCCCCC(CC(=O)O)OInChIKey: POMQYTSPMKEQNB-UHFFFAOYSA-NInChI: 1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)
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AG 825,ErbB2抑制剂CAS号: 149092-50-2分子式: C19H15N3O3S2 分子量: 397.47IUPAC Name: (E)-3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]-2-cyanoprop-2-enamideSMILES: COC1=CC(=CC(=C1O)CSC2=NC3=CC=CC=C3S2)C=C(C#N)C(=O)NInChIKey: KXDONFLNGBQLTN-WUXMJOGZSA-NInChI: 1S/C19H15N3O3S2/c1-25-15-8-11(6-12(9-20)18(21)24)7-13(17(15)23)10-26-19-22-14-4-2-3-5-16(14)27-19/h2-8,23H,10H2,1H3,(H2,21,24)/b12-6+
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C 87,TNF-α抑制剂CAS号: 332420-90-3分子式: C24H15ClN6O3S 分子量: 502.93IUPAC Name: 4-[(4-chloro-3-nitrophenyl)diazenyl]-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-oneSMILES: C1=CC=C(C=C1)C2=CSC(=N2)N3C(=O)C(=C(N3)C4=CC=CC=C4)N=NC5=CC(=C(C=C5)Cl)[N+](=O)[O-]InChIKey: HTEQQWJUYYUNQG-UHFFFAOYSA-NInChI: 1S/C24H15ClN6O3S/c25-18-12-11-17(13-20(18)31(33)34)27-28-22-21(16-9-5-2-6-10-16)29-30(23(22)32)24-26-19(14-35-24)15-7-3-1-4-8-15/h1-14,29H
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DPPI 1c盐酸盐CAS号: 866396-70-5 Compound CID : 11381415分子式: C14H20N4O2•HCl 分子量: 276.333646IUPAC Name: (2S,5R)-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochlorideSMILES: C1CCC(C1)(CO)NCC(=O)N2C(CCC2C#N)C#N.ClInChIKey: RHCWAHDCHQTNBR-IWKKHLOMSA-NInChI: 1S/C14H20N4O2.ClH/c15-7-11-3-4-12(8-16)18(11)13(20)9-17-14(10-19)5-1-2-6-14;/h11-12,17,19H,1-6,9-10H2;1H/t11-,12+;
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Latrunculin B,肌动蛋白聚合抑制剂CAS号: 76343-94-7分子式: C20H29NO5S 分子量: 395.51IUPAC Name: (4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-oneSMILES: CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=C1)CInChIKey: NSHPHXHGRHSMIK-JRIKCGFMSA-NInChI: 1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1
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