小分子和化合物库
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AMG-208,C-Met/RON双抑制剂,CAS号: 1002304-34-8分子式: C22H17N5O2 分子量: 383.41IUPAC Name: 7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinolineSMILES: COC1=CC2=NC=CC(=C2C=C1)OCC3=NN=C4N3N=C(C=C4)C5=CC=CC=C5InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-NInChI: 1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3
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AIM-100,Ack1(TNK2)抑制剂CAS号: 873305-35-2分子式: C23H21N3O2 分子量: 371.43IUPAC Name: N-[[(2S)-oxolan-2-yl]methyl]-5,6-diphenylfuro[2,3-d]pyrimidin-4-amineSMILES: C1CC(OC1)CNC2=C3C(=C(OC3=NC=N2)C4=CC=CC=C4)C5=CC=CC=C5InChIKey: XNFHHOXCDUAYSR-SFHVURJKSA-NInChI: 1S/C23H21N3O2/c1-3-8-16(9-4-1)19-20-22(24-14-18-12-7-13-27-18)25-15-26-23(20)28-21(19)17-10-5-2-6-11-17/h1-6,8-11,15,18H,7,12-14H2,(H,24,25,26)/t18-/m0/s1
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AP26113CAS号: 1197958-12-5分子式: C26H34ClN6O2P 分子量: 529.01IUPAC Name: 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamineSMILES: CN(C)C1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4P(=O)(C)C)Cl)OCInChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-NInChI: 1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
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Anguizole,抗病毒剂CAS号: 442666-98-0分子式: C17H11ClF2N4O2S 分子量: 408.81IUPAC Name: 7-[chloro(difluoro)methyl]-5-(furan-2-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamideSMILES: C1=COC(=C1)C2=NC3=CC(=NN3C(=C2)C(F)(F)Cl)C(=O)NCC4=CC=CS4InChIKey: GBNREAYNZPJROB-UHFFFAOYSA-NInChI: 1S/C17H11ClF2N4O2S/c18-17(19,20)14-7-11(13-4-1-5-26-13)22-15-8-12(23-24(14)15)16(25)21-9-10-3-2-6-27-10/h1-8H,9H2,(H,21,25)
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阿夫唑嗪盐酸盐CAS号: 81403-68-1分子式: C19H27N5O4.HCl 分子量: 425.91IUPAC Name: N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide;hydrochlorideSMILES: CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC.ClInChIKey: YTNKWDJILNVLGX-UHFFFAOYSA-NInChI: 1S/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H
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A922500,DGAT-1抑制剂CAS号: 959122-11-3分子式: C26H24N2O4 分子量: 428.48IUPAC Name: (1R,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acidSMILES: C1CC(C(C1)C(=O)O)C(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)NC(=O)NC4=CC=CC=C4InChIKey: BOZRFEQDOFSZBV-DHIUTWEWSA-NInChI: 1S/C26H24N2O4/c29-24(22-7-4-8-23(22)25(30)31)19-11-9-17(10-12-19)18-13-15-21(16-14-18)28-26(32)27-20-5-2-1-3-6-20/h1-3,5-6,9-16,22-23H,4,7-8H2,(H,30,31)(H2,27,28,32)/t22-,23-/m1/s1
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阿米洛利盐酸盐水合物CAS号: 2016-88-8分子式: C6H8ClN7O.HCl 分子量: 266.09IUPAC Name: 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;hydrochlorideSMILES: C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.ClInChIKey: ACHKKGDWZVCSNH-UHFFFAOYSA-NInChI: 1S/C6H8ClN7O.ClH/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;/h(H4,8,9,13)(H4,10,11,14,15);1H
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3-[2-(2-氨基乙氧基)乙氧基]-丙酸CAS号: 791028-27-8分子式: C7H15NO4 分子量: 177.2IUPAC Name: 3-[2-(2-aminoethoxy)ethoxy]propanoic acidSMILES: C(COCCOCCN)C(=O)OInChIKey: DEZXLFKSYRODPB-UHFFFAOYSA-NInChI: 1S/C7H15NO4/c8-2-4-12-6-5-11-3-1-7(9)10/h1-6,8H2,(H,9,10)
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3-氨基-1-丙磺酸 钠盐CAS号: 81028-90-2分子式: C3H8NO3SNa 分子量: 161.16IUPAC Name: sodium;3-aminopropane-1-sulfonateSMILES: C(CN)CS(=O)(=O)[O-].[Na+]InChIKey: KMGJRCNLDZGSFX-UHFFFAOYSA-MInChI: 1S/C3H9NO3S.Na/c4-2-1-3-8(5,6)7;/h1-4H2,(H,5,6,7);/q;+1/p-1
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4-(2-氨乙基)苯磺酰氟盐酸盐(AEBSF)CAS号: 30827-99-7 Compound CID : 186136分子式: C8H10FNO2S · HCl 分子量: 239.69IUPAC Name: 4-(2-aminoethyl)benzenesulfonyl fluoride;hydrochlorideSMILES: C1=CC(=CC=C1CCN)S(=O)(=O)F.ClInChIKey: WRDABNWSWOHGMS-UHFFFAOYSA-NInChI: 1S/C8H10FNO2S.ClH/c9-13(11,12)8-3-1-7(2-4-8)5-6-10;/h1-4H,5-6,10H2;1H
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安塞蜜CAS号: 55589-62-3 EC号: 259-715-3分子式: C4H4KNO4S 分子量: 201.24IUPAC Name: potassium;6-methyl-2,2-dioxo-1-oxa-2λ6-thia-3-azanidacyclohex-5-en-4-oneSMILES: CC1=CC(=O)[N-]S(=O)(=O)O1.[K+]InChIKey: WBZFUFAFFUEMEI-UHFFFAOYSA-MInChI: 1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1
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