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小分子和化合物库
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龙胆紫-d6CAS号: 1266676-01-0分子式: C25H24D6ClN3 分子量: 414.02IUPAC Name: [4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(trideuteriomethyl)azanium;chlorideSMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]InChIKey: ZXJXZNDDNMQXFV-TXHXQZCNSA-MInChI: 1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1/i1D3,2D3;
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Mafosfamide Sodium SaltCAS号: 84211-05-2分子式: C9H18Cl2N2NaO5PS2 分子量: 423.25IUPAC Name: 2-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl]ethanesulfonic acidSMILES: C1COP(=O)(NC1SCCS(=O)(=O)O)N(CCCl)CCClInChIKey: PBUUPFTVAPUWDE-UHFFFAOYSA-NInChI: 1S/C9H19Cl2N2O5PS2/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17/h9H,1-8H2,(H,12,14)(H,15,16,17)
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西咪替丁-d3（Cimetidine-d3）CAS号: 1185237-29-9分子式: C10H13D3N6S 分子量: 255.34IUPAC Name: 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-(trideuteriomethyl)guanidineSMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#NInChIKey: AQIXAKUUQRKLND-BMSJAHLVSA-NInChI: 1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)/i2D3
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邻苯二甲酸二己酯-3,4,5,6-d4CAS号: 1015854-55-3分子式: C20D4H26O4 分子量: 338.47IUPAC Name: dihexyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylateSMILES: CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCInChIKey: KCXZNSGUUQJJTR-LSQQNFJSSA-NInChI: 1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3/i9D,10D,13D,14D
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醛固酮-d7CAS号: 1261254-31-2分子式: C21D7H21O5 分子量: 367.49SMILES: [2H]C1=C2C([2H])([2H])C[C@H]3[C@@H]4CCC([2H])(C(=O)C(O)([*])[*])[C@]4(C[C@H](O)[C@@H]3[C@@]2(C)CC([2H])([2H])C1=O)C=O
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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
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L-丝氨酸-¹³C₃,¹⁵NCAS号: 202407-34-9 Compound CID : 71310240分子式: (¹³C)₃H₇(₁₅N)O₃ 分子量: 109.06SMILES: [13CH2]([C@@H]([13C](=O)O)[15NH2])O
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L-天冬氨酸-¹³C₄,¹⁵NCAS号: 202468-27-7分子式: HO213C13CH213CH(15NH2)13CO2H 分子量: 138.07IUPAC Name: (2S)-2-(15N)azanyl(1,2,3,4-13C4)butanedioic acidSMILES: C(C(C(=O)O)N)C(=O)OInChIKey: CKLJMWTZIZZHCS-NYTNKSBQSA-NInChI: 1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/i1+1,2+1,3+1,4+1,5+1
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羟胺-d₃氘代氯化物CAS号: 15588-23-5分子式: D2NOD·DCl 分子量: 73.52IUPAC Name: (2H)chlorane;[(2H)hydroxy](2H2)amineSMILES: NO.ClInChIKey: WTDHULULXKLSOZ-MUONFQNCSA-NInChI: 1S/ClH.H3NO/c;1-2/h1H;2H,1H2/i;1D2,2D/hD
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Acetaminophen-d7CAS号: 1219798-53-4分子式: C8H2D7NO2 分子量: 158.21IUPAC Name: 2,2,2-trideuterio-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetamideSMILES: CC(=O)NC1=CC=C(C=C1)OInChIKey: RZVAJINKPMORJF-AAYPNNLASA-NInChI: 1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/i1D3,2D,3D,4D,5D
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