小分子和化合物库
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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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                        (+)-假木贼碱盐酸盐CAS号: 53912-89-3分子式: C10H15ClN2 分子量: 198.69IUPAC Name: 3-[(2S)-piperidin-2-yl]pyridine;hydrochlorideSMILES: C1CCNC(C1)C2=CN=CC=C2.ClInChIKey: VTMZQNZVYCJLGG-PPHPATTJSA-NInChI: 1S/C10H14N2.ClH/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;/h3-4,6,8,10,12H,1-2,5,7H2;1H/t10-;/m0./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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                        ASC-J9,二甲基姜黄素CAS号: 52328-98-0分子式: C23H24O6 分子量: 396.43IUPAC Name: (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-oneSMILES: COC1=C(C=C(C=C1)C=CC(=CC(=O)C=CC2=CC(=C(C=C2)OC)OC)O)OCInChIKey: ZMGUKFHHNQMKJI-CIOHCNBKSA-NInChI: 1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15-
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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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                        腺嘌呤盐酸盐 半水合物CAS号: 2922-28-3分子式: C5H5N5·HCl· 1/2H2O 分子量: 171.59 (anhydrous basis)IUPAC Name: 7H-purin-6-amine;hydrochlorideSMILES: C1=NC2=NC=NC(=C2N1)N.ClInChIKey: UQVDQSWZQXDUJB-UHFFFAOYSA-NInChI: 1S/C5H5N5.ClH/c6-4-3-5(9-1-7-3)10-2-8-4;/h1-2H,(H3,6,7,8,9,10);1H
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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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                        阿扎司琼盐酸盐CAS号: 123040-16-4分子式: C17H20ClN3O3·HCl 分子量: 386.27IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;hydrochlorideSMILES: CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4.ClInChIKey: DBMKBKPJYAHLQP-UHFFFAOYSA-NInChI: 1S/C17H20ClN3O3.ClH/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);1H
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                        阿法替尼CAS号: 439081-18-2分子式: C24H25ClFN5O3 分子量: 485.94IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamideSMILES: CN(C)CC=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OC4CCOC4InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-NInChI: 1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
 
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