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6-氨基青霉烷酸分子式: C8H12N2O3S 分子量: 216.26IUPAC Name: (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidSMILES: CC1(C(N2C(S1)C(C2=O)N)C(=O)O)CInChIKey: NGHVIOIJCVXTGV-ALEPSDHESA-NInChI: InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
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17-AAG,HSP90抑制剂CAS号 : 75747-14-7分子式: C31H43N3O8 分子量: 585.69IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamateSMILES: CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OCInChIKey: AYUNIORJHRXIBJ-TXHRRWQRSA-NInChI: InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
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2-溴-6-氨基吡啶CAS号 : 19798-81-3 Compound CID : 300809分子式: C5H5BrN2 分子量: 173.01IUPAC Name: 6-bromopyridin-2-amineSMILES: C1=CC(=NC(=C1)Br)NInChIKey: BKLJUYPLUWUEOQ-UHFFFAOYSA-NInChI: InChI=1S/C5H5BrN2/c6-4-2-1-3-5(7)8-4/h1-3H,(H2,7,8)
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氨曲南CAS号 : 78110-38-0 Compound CID : 5742832分子式: C13H17N5O8S2 分子量: 435.43IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acidSMILES: CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)NInChIKey: WZPBZJONDBGPKJ-VEHQQRBSSA-NInChI: InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1
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阿苯达唑CAS号 : 54965-21-8 Compound CID : 2082分子式: C12H15N3O2S 分子量: 265.33IUPAC Name: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamateSMILES: CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OCInChIKey: HXHWSAZORRCQMX-UHFFFAOYSA-NInChI: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
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桃叶珊瑚苷分子式: C15H22O9 分子量: 346.33IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triolSMILES: C1=COC(C2C1C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)OInChIKey: RJWJHRPNHPHBRN-FKVJWERZSA-NInChI: InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1
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Amadacycline,抗生素CAS号 : 389139-89-3 Compound CID : 54697325分子式: C29H40N4O7 分子量: 556.65IUPAC Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamideSMILES: CC(C)(C)CNCC1=CC(=C2CC3CC4C(C(=O)C(=C(C4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)CInChIKey: VJYKVCURWJGLPG-IQZGDKDPSA-NInChI: InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1
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来氟米特CAS号 : 75706-12-6 Compound CID : 3899分子式: C12H9F3N2O2 分子量: 270.21IUPAC Name: 5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamideSMILES: CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)FInChIKey: VHOGYURTWQBHIL-UHFFFAOYSA-NInChI: InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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兰索拉唑CAS号 : 103577-45-3 Compound CID : 3883分子式: C16H14F3N3O2S 分子量: 369.36IUPAC Name: 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazoleSMILES: CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)FInChIKey: MJIHNNLFOKEZEW-UHFFFAOYSA-NInChI: InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
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硝酸咪康唑CAS号 : 22832-87-7 Compound CID : 68553分子式: C18H14Cl4N2O · HNO3 分子量: 479.14IUPAC Name: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;nitric acidSMILES: C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]InChIKey: MCCACAIVAXEFAL-UHFFFAOYSA-NInChI: InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)
