小分子和化合物库
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月桂酰精氨酸乙酯盐酸盐CAS号: 60372-77-2 Compound CID : 25229630分子式: C20H41ClN4O3 分子量: 421.02IUPAC Name: ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate;hydrochlorideSMILES: CCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)OCC.ClInChIKey: CUBZMGWLVMQKNE-LMOVPXPDSA-NInChI: 1S/C20H40N4O3.ClH/c1-3-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-4-2)14-13-16-23-20(21)22;/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23);1H/t17-;/m0./s1
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雌酮硫酸酯哌嗪分子式: C22H32N2O5S 分子量: 436.56IUPAC Name: [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazineSMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.C1CNCCN1InChIKey: HZEQBCVBILBTEP-ZFINNJDLSA-NInChI: 1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1
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44’- ( 1H -苯并[ d )咪唑- 47 -二基)二苯胺CAS号: 1998160-90-9分子式: C19H16N4 分子量: 300.357IUPAC Name: 4-[7-(4-aminophenyl)-3H-benzimidazol-4-yl]anilineSMILES: C1=CC(=CC=C1C2=C3C(=C(C=C2)C4=CC=C(C=C4)N)N=CN3)NInChIKey: VKSGBNJGARSEDW-UHFFFAOYSA-NInChI: 1S/C19H16N4/c20-14-5-1-12(2-6-14)16-9-10-17(19-18(16)22-11-23-19)13-3-7-15(21)8-4-13/h1-11H,20-21H2,(H,22,23)
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4-羟基丁磺酸(contains 15%H2O)CAS号: 26978-64-3分子式: C4H10O4S 分子量: 154.18IUPAC Name: 4-hydroxybutane-1-sulfonic acidSMILES: C(CCS(=O)(=O)O)COInChIKey: YEGPVWSPNYPPIK-UHFFFAOYSA-NInChI: 1S/C4H10O4S/c5-3-1-2-4-9(6,7)8/h5H,1-4H2,(H,6,7,8)
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吲哚美辛钠盐三水合物CAS号: 74252-25-8 Compound CID : 23674731分子式: C19H21ClNNaO7 分子量: 433.8IUPAC Name: sodium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrateSMILES: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)[O-].O.O.O.[Na+]InChIKey: UHYAQBLOGVNWNT-UHFFFAOYSA-MInChI: 1S/C19H16ClNO4.Na.3H2O/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;;;;/h3-9H,10H2,1-2H3,(H,22,23);;3*1H2/q;+1;;;/p-1
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乙酰丙酮镥CAS号: 17966-84-6分子式: C15H21LuO6 分子量: 472.3IUPAC Name: lutetium(3+);(Z)-4-oxopent-2-en-2-olateSMILES: CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].CC(=CC(=O)C)[O-].[Lu+3]InChIKey: KTSWQJPYHKLRMB-LNTINUHCSA-KInChI: 1S/3C5H8O2.Lu/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3/b3*4-3-;
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MESO-四(3,5-二溴-4-羟基苯基)卟啉CAS号: 125299-79-8 Compound CID : 86280290分子式: C44H22Br8N4O4 分子量: 1309.9IUPAC Name: 2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenolSMILES: C1=CC2=C(C3=NC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C1N2)C6=CC(=C(C(=C6)Br)O)Br)C7=CC(=C(C(=C7)Br)O)Br)C8=CC(=C(C(=C8)Br)O)Br)C=C3)C9=CC(=C(C(=C9)Br)O)BrInChIKey: HLEAALYDIBPCAV-UHFFFAOYSA-NInChI: See more
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美洛西林钠CAS号: 59798-30-0 Compound CID : 23685177分子式: C21H24N5NaO8S2 分子量: 561.564IUPAC Name: sodium;(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylateSMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)[O-])C.[Na+]InChIKey: GTGQRSIMEUWHPA-ZBJAFUORSA-MInChI: See more
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1-[(4-氯苯基)甲基]-5-(三氟甲基)苯并咪唑-2-胺(NS-638)CAS号: 150493-34-8分子式: C15H11ClF3N3 分子量: 325.72IUPAC Name: 1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-amineSMILES: C1=CC(=CC=C1CN2C3=C(C=C(C=C3)C(F)(F)F)N=C2N)ClInChIKey: GXQCVUZORDAARJ-UHFFFAOYSA-NInChI: 1S/C15H11ClF3N3/c16-11-4-1-9(2-5-11)8-22-13-6-3-10(15(17,18)19)7-12(13)21-14(22)20/h1-7H,8H2,(H2,20,21)
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N6-苄氧羰基-L-赖氨酸环内酸酐CAS号: 1676-86-4分子式: C15H18N2O5 分子量: 306.31IUPAC Name: benzyl N-[4-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]butyl]carbamateSMILES: C1=CC=C(C=C1)COC(=O)NCCCCC2C(=O)OC(=O)N2InChIKey: HLLIDIRDRPSCHN-LBPRGKRZSA-NInChI: 1S/C15H18N2O5/c18-13-12(17-15(20)22-13)8-4-5-9-16-14(19)21-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,16,19)(H,17,20)/t12-/m0/s1
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(R)-(-)-1-甲氧基-2-丙胺CAS号: 99636-38-1分子式: C4H11NO 分子量: 89.14IUPAC Name: (2R)-1-methoxypropan-2-amineSMILES: CC(COC)NInChIKey: NXMXETCTWNXSFG-SCSAIBSYSA-NInChI: 1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3/t4-/m1/s1
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