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小分子和化合物库
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磺草酮CAS号: 99105-77-8 Compound CID : 91760分子式: C14H13ClO5S 分子量: 328.77IUPAC Name: 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dioneSMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)ClInChIKey: PQTBTIFWAXVEPB-UHFFFAOYSA-NInChI: 1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
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三辛酸甘油酯（羧基-13C₃）CAS号: 65402-55-3分子式: 13C3C26H50O6 分子量: 473.66IUPAC Name: 2,3-di((113C)octanoyloxy)propyl (113C)octanoateSMILES: CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCInChIKey: VLPFTAMPNXLGLX-UTXJEHKQSA-NInChI: 1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3/i25+1,26+1,27+1
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烯效唑CAS号: 83657-22-1分子式: C15H18ClN3O 分子量: 291.78IUPAC Name: (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-olSMILES: CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)OInChIKey: YNWVFADWVLCOPU-MDWZMJQESA-NInChI: 1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+
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氯化铵-15NCAS号: 39466-62-1分子式: 15NH4Cl 分子量: 54.48IUPAC Name: azanium;chlorideSMILES: [15NH4+].[Cl-]InChIKey: NLXLAEXVIDQMFP-IEOVAKBOSA-NInChI: 1S/ClH.H3N/h1H;1H3/i;1+1
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恩诺沙星-D5CAS号: 1173021-92-5分子式: C19H17D5FN3O3 分子量: 364.43IUPAC Name: 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]quinoline-3-carboxylic acidSMILES: CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)FInChIKey: SPFYMRJSYKOXGV-ZBJDZAJPSA-NInChI: 1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)/i1D3,2D2
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丙酮酸钠-1-13 CCAS号: 87976-71-4分子式: ¹³CC2H3NaO3 分子量: 111.04IUPAC Name: sodium;2-oxo(113C)propanoateSMILES: CC(=O)C(=O)[O-].[Na+]InChIKey: DAEPDZWVDSPTHF-FJUFCODESA-MInChI: 1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1/i3+1;
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琥珀酸-2,3-13C2CAS号: 61128-08-3分子式: C2(13C)2H6O4 分子量: 120.07IUPAC Name: (2,3-13C2)butanedioic acidSMILES: C(CC(=O)O)C(=O)OInChIKey: KDYFGRWQOYBRFD-ZDOIIHCHSA-NInChI: 1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/i1+1,2+1
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肉豆蔻酸-1-（¹³C）CAS号: 57677-52-8 EC号: 208-875-2 (unlabeled)分子式: C13(13C)H28O2 分子量: 229.36IUPAC Name: (113C)tetradecanoic acidSMILES: CCCCCCCCCCCCCC(=O)OInChIKey: TUNFSRHWOTWDNC-UJKGMGNHSA-NInChI: 1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/i14+1
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厄达替尼（JNJ-42756493）CAS号: 1346242-81-6 EC号: 807-395-6分子式: C25H30N6O2 分子量: 446.54IUPAC Name: N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamineSMILES: CC(C)NCCN(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)OCInChIKey: OLAHOMJCDNXHFI-UHFFFAOYSA-NInChI: 1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3
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25-羟基维生素D₃-23,24,25,26,27-¹³C₅溶液CAS号: 19356-17-3分子式: C27H44O2 分子量: 400.64IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-olSMILES: CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)CInChIKey: JWUBBDSIWDLEOM-DTOXIADCSA-NInChI: 1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
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L-半胱氨酸-¹³C₃,¹⁵NCAS号: 202406-97-1分子式: 13C3H715NO2S 分子量: 125.13IUPAC Name: (2S)-2-(15N)azanyl-3-sulfanyl(1,2,3-13C3)propanoic acidSMILES: C(C(C(=O)O)N)SInChIKey: XUJNEKJLAYXESH-ROQAEYOOSA-NInChI: 1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1/i1+1,2+1,3+1,4+1
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L-色氨酸-¹³C₁₁,¹⁵N₂CAS号: 202406-50-6分子式: C11H12N2O2 分子量: 217.13IUPAC Name: (2R)-2-(15N)azanyl-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acidSMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NInChIKey: QIVBCDIJIAJPQS-HNEHNLBWSA-NInChI: 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1
