小分子和化合物库
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槲皮素 3-D-半乳糖苷分子式: C21H20O12 分子量: 464.38IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneSMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OInChIKey: OVSQVDMCBVZWGM-DTGCRPNFSA-NInChI: 1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
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头孢地尼CAS号: 91832-40-5分子式: C14H13N5O5S2 分子量: 395.41IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidSMILES: C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)OInChIKey: RTXOFQZKPXMALH-GHXIOONMSA-NInChI: 1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1
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VTP 27999 三氟乙酸盐CAS号: 1013937-63-7 Compound CID : 121513870分子式: C26H41ClN4O5.CF3CO2H 分子量: 639.1IUPAC Name: methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acidSMILES: CNC(CC1CCCOC1)CNC(=O)N2CCCC(C2)C(C3=CC(=CC=C3)Cl)OCCNC(=O)OC.C(=O)(C(F)(F)F)OInChIKey: SYWYSVAEGXHOJO-VIEYARBJSA-NInChI: See more
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SR 142948 水合物,NTS受体拮抗剂, NTS 1 受体拮抗剂CAS号: 184162-64-9分子式: C39H51N5O6·xH2O 分子量: 685.86(anhydrous)IUPAC Name: 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acidSMILES: CC(C)C1=C(C=CC(=C1)C(=O)N(C)CCCN(C)C)N2C(=CC(=N2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)C6=C(C=CC=C6OC)OCInChIKey: LWULHXVBLMWCHO-UHFFFAOYSA-NInChI: See more
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牛磺胆酸钠 水合物CAS号: 345909-26-4 EC号: 205-653-7分子式: C26H44NNaO7S · xH2O 分子量: 537.68 (anhydrous basis)IUPAC Name: See moreSMILES: [Na+].[H]O[H].[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@H](CC[C@@]4([H])[C@]3([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS([O-])(=O)=OInChIKey: RDAJAQDLEFHVNR-NEMAEHQESA-MInChI: See more
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7-氨基放线菌素D(7-AAD)CAS号: 7240-37-1分子式: C62H87N13O16 分子量: 1270.43IUPAC Name: See moreSMILES: CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)NInChIKey: YXHLJMWYDTXDHS-IRFLANFNSA-NInChI: See more
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MC1568,HDAC IIa类抑制剂CAS号: 852475-26-4 EC号: 685-051-2分子式: C17H15FN2O3 分子量: 314.31IUPAC Name: (E)-3-[4-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]-N-hydroxyprop-2-enamideSMILES: CN1C=C(C=C1C=CC(=O)NO)C=CC(=O)C2=CC(=CC=C2)FInChIKey: QRDAPCMJAOQZSU-KQQUZDAGSA-NInChI: 1S/C17H15FN2O3/c1-20-11-12(9-15(20)6-8-17(22)19-23)5-7-16(21)13-3-2-4-14(18)10-13/h2-11,23H,1H3,(H,19,22)/b7-5+,8-6+
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