小分子和化合物库
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槲皮素 3-β-D-葡萄糖甙分子式: C21H20O12 分子量: 464.38IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,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-QSOFNFLRSA-NInChI: InChI=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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SP-2509,组蛋白脱甲基酶LSD1抑制剂CAS号 : 1423715-09-6 Compound CID : 135743577分子式: C19H20ClN3O5S 分子量: 437.9IUPAC Name: N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-morpholin-4-ylsulfonylbenzamideSMILES: CC(=NNC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCOCC2)C3=C(C=CC(=C3)Cl)OInChIKey: NKUDGJUBIVEDTF-FYJGNVAPSA-NInChI: InChI=1S/C19H20ClN3O5S/c1-13(17-12-15(20)5-6-18(17)24)21-22-19(25)14-3-2-4-16(11-14)29(26,27)23-7-9-28-10-8-23/h2-6,11-12,24H,7-10H2,1H3,(H,22,25)/b21-13+
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NNC 63-0532,非肽NOP激动剂CAS号 : 250685-44-0 Compound CID : 9803475分子式: C27H29N3O3 分子量: 443.54IUPAC Name: methyl 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetateSMILES: COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC=CC4=CC=CC=C43)C5=CC=CC=C5InChIKey: AQMPIDSGLFVVPL-UHFFFAOYSA-NInChI: InChI=1S/C27H29N3O3/c1-33-25(31)19-29-20-30(23-11-3-2-4-12-23)27(26(29)32)14-16-28(17-15-27)18-22-10-7-9-21-8-5-6-13-24(21)22/h2-13H,14-20H2,1H3
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Pulrodemstat benzenesulfonateCAS号 : 2097523-60-7 Compound CID : 129096972分子式: C30H29F2N5O5S 分子量: 609.64IUPAC Name: 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile;benzenesulfonic acidSMILES: CN1C(=O)C(=C(N=C1N2CCC(CC2)N)C3=CC(=C(C=C3)C#N)F)C4=CC(=C(C=C4)OC)F.C1=CC=C(C=C1)S(=O)(=O)OInChIKey: AWZCBGWZNHQCIZ-UHFFFAOYSA-NInChI: InChI=1S/C24H23F2N5O2.C6H6O3S/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31;7-10(8,9)6-4-2-1-3-5-6/h3-6,11-12,17H,7-10,28H2,1-2H3;1-5H,(H,7,8,9)
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Domatinostat (4SC-202)CAS号 : 910462-43-0 Compound CID : 15985904分子式: C23H21N5O3S 分子量: 447.51IUPAC Name: (E)-N-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamideSMILES: CN1C=C(C=N1)C2=CC=C(C=C2)S(=O)(=O)N3C=CC(=C3)C=CC(=O)NC4=CC=CC=C4NInChIKey: PRXXYMVLYKJITB-IZZDOVSWSA-NInChI: InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+
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Iadademstat (ORY-1001) 2HClCAS号 : 1431326-61-2 Compound CID : 71664305分子式: C15H22N2 . 2HCl 分子量: 303.27IUPAC Name: 4-N-[(1R,2S)-2-phenylcyclopropyl]cyclohexane-1,4-diamine;dihydrochlorideSMILES: C1CC(CCC1N)NC2CC2C3=CC=CC=C3.Cl.ClInChIKey: UCINOBZMLCREGM-RNNUGBGQSA-NInChI: InChI=1S/C15H22N2.2ClH/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11;;/h1-5,12-15,17H,6-10,16H2;2*1H/t12?,13?,14-,15+;;/m0../s1
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Domatinostat (4SC-202)CAS号 : 910462-43-0 Compound CID : 15985904分子式: C23H21N5O3S 分子量: 447.51IUPAC Name: (E)-N-(2-aminophenyl)-3-[1-[4-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamideSMILES: CN1C=C(C=N1)C2=CC=C(C=C2)S(=O)(=O)N3C=CC(=C3)C=CC(=O)NC4=CC=CC=C4NInChIKey: PRXXYMVLYKJITB-IZZDOVSWSA-NInChI: InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+
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Epiberberine分子式: C20H18NO4+ 分子量: 336.36IUPAC Name: 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaeneSMILES: COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)OCInChIKey: FPJQGFLUORYYPE-UHFFFAOYSA-NInChI: InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
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GSK LSD1二盐酸盐CAS号 : 1431368-48-7 Compound CID : 71522234分子式: C14H22Cl2N2 分子量: 289.24IUPAC Name: N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amineSMILES: C1CNCCC1NC2CC2C3=CC=CC=C3InChIKey: BASFYRLYJAZPPL-UONOGXRCSA-NInChI: InChI=1S/C14H20N2/c1-2-4-11(5-3-1)13-10-14(13)16-12-6-8-15-9-7-12/h1-5,12-16H,6-10H2/t13-,14+/m0/s1
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Iadademstat (ORY-1001) 2HClCAS号 : 1431326-61-2 Compound CID : 71664305分子式: C15H22N2 . 2HCl 分子量: 303.27IUPAC Name: 4-N-[(1R,2S)-2-phenylcyclopropyl]cyclohexane-1,4-diamine;dihydrochlorideSMILES: C1CC(CCC1N)NC2CC2C3=CC=CC=C3.Cl.ClInChIKey: UCINOBZMLCREGM-RNNUGBGQSA-NInChI: InChI=1S/C15H22N2.2ClH/c16-12-6-8-13(9-7-12)17-15-10-14(15)11-4-2-1-3-5-11;;/h1-5,12-15,17H,6-10,16H2;2*1H/t12?,13?,14-,15+;;/m0../s1
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槲皮素 3-β-D-葡萄糖甙分子式: C21H20O12 分子量: 464.38IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,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-QSOFNFLRSA-NInChI: InChI=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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SP-2509CAS号 : 1423715-09-6 Compound CID : 135743577分子式: C19H20ClN3O5S 分子量: 437.9IUPAC Name: N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-morpholin-4-ylsulfonylbenzamideSMILES: CC(=NNC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCOCC2)C3=C(C=CC(=C3)Cl)OInChIKey: NKUDGJUBIVEDTF-FYJGNVAPSA-NInChI: InChI=1S/C19H20ClN3O5S/c1-13(17-12-15(20)5-6-18(17)24)21-22-19(25)14-3-2-4-16(11-14)29(26,27)23-7-9-28-10-8-23/h2-6,11-12,24H,7-10H2,1H3,(H,22,25)/b21-13+
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