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小分子和化合物库
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三硬脂基亚磷酸酯分子式: C54H111O3P 分子量: 839.45IUPAC Name: trioctadecyl phosphiteSMILES: CCCCCCCCCCCCCCCCCCOP(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCCInChIKey: CNUJLMSKURPSHE-UHFFFAOYSA-NInChI: 1S/C54H111O3P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58(56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3
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焦磷酸铜（II）水合物CAS号: 304671-71-4 Compound CID : 16212263分子式: Cu₂P₂O₇·xH₂O (x≈₃-₄)IUPAC Name: dicopper;phosphonato phosphate;hydrateSMILES: O.[O-]P(=O)([O-])OP(=O)([O-])[O-].[Cu+2].[Cu+2]InChIKey: PXZSJEBZWADSIY-UHFFFAOYSA-JInChI: 1S/2Cu.H4O7P2.H2O/c;;1-8(2,3)7-9(4,5)6;/h;;(H2,1,2,3)(H2,4,5,6);1H2/q2*+2;;/p-4
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(S)-反-2-氨基-4-(2-氨基乙氧基)-3-丁烯酸 盐酸盐CAS号: 55720-26-8分子式: C6H12N2O3 · HCl 分子量: 196.63IUPAC Name: (E,2S)-2-amino-4-(2-aminoethoxy)but-3-enoic acid;hydrochlorideSMILES: C(COC=CC(C(=O)O)N)N.ClInChIKey: ZDCPLYVEFATMJF-BTIOQYSDSA-NInChI: 1S/C6H12N2O3.ClH/c7-2-4-11-3-1-5(8)6(9)10;/h1,3,5H,2,4,7-8H2,(H,9,10);1H/b3-1+;/t5-;/m0./s1
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磷烯醇丙酮酸 环己铵盐CAS号: 10526-80-4 EC号: 234-084-7分子式: C3H4O6P · C6H14N 分子量: 267.22IUPAC Name: cyclohexanamine;2-phosphonooxyprop-2-enoic acidSMILES: C=C(C(=O)O)OP(=O)(O)O.C1CCC(CC1)NInChIKey: VHFCNZDHPABZJO-UHFFFAOYSA-NInChI: 1S/C6H13N.C3H5O6P/c7-6-4-2-1-3-5-6;1-2(3(4)5)9-10(6,7)8/h6H,1-5,7H2;1H2,(H,4,5)(H2,6,7,8)
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2-苯基-5-苯并咪唑磺酸CAS号: 27503-81-7 Compound CID : 33919分子式: C13H10N2O3S 分子量: 274.29IUPAC Name: 2-phenyl-3H-benzimidazole-5-sulfonic acidSMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)OInChIKey: UVCJGUGAGLDPAA-UHFFFAOYSA-NInChI: 1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)
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酞磺胺噻唑分子式: C17H13N3O5S2 分子量: 403.43IUPAC Name: 2-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzoic acidSMILES: C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)C(=O)OInChIKey: PBMSWVPMRUJMPE-UHFFFAOYSA-NInChI: 1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H,18,20)(H,19,21)(H,22,23)
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10,12-二十三联炔酸CAS号: 66990-30-5 Compound CID : 538457分子式: C23H38O2 分子量: 346.56IUPAC Name: tricosa-10,12-diynoic acidSMILES: CCCCCCCCCCC#CC#CCCCCCCCCC(=O)OInChIKey: DIEDVCMBPCRJFQ-UHFFFAOYSA-NInChI: 1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-10,15-22H2,1H3,(H,24,25)
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2-氨基-6,8-二羟基嘌呤盐酸盐CAS号: 1246818-54-1 Compound CID : 136257790分子式: C5H6ClN5O2 分子量: 203.59IUPAC Name: 2-amino-7,9-dihydro-1H-purine-6,8-dione;hydrochlorideSMILES: C12=C(NC(=O)N1)N=C(NC2=O)N.ClInChIKey: NZKRTEBHJIBRHK-UHFFFAOYSA-NInChI: 1S/C5H5N5O2.ClH/c6-4-8-2-1(3(11)10-4)7-5(12)9-2;/h(H5,6,7,8,9,10,11,12);1H
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5-甲基四氢叶酸二钠盐CAS号: 68792-52-9分子式: C20H23N7Na2O6 分子量: 503.42IUPAC Name: disodium;2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioateSMILES: CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]InChIKey: KKIWVYLOTHCGRV-UHFFFAOYSA-LInChI: See more
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D-葡萄糖-¹³C₆,1,2,3,4,5,6,6-d₇CAS号: 201417-01-8分子式: 13C6H5D7O6 分子量: 193.15IUPAC Name: (2R,3S,4R,5R)-1,2,3,4,5,6,6-heptadeuterio-2,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexan-1-oneSMILES: C(C(C(C(C(C=O)O)O)O)O)OInChIKey: GZCGUPFRVQAUEE-VVZLUFAVSA-NInChI: 1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1/i1+1D,2+1D2,3+1D,4+1D,5+1D,6+1D
