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小分子和化合物库
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二苯胺-d10CAS号: 37055-51-9分子式: C12HD10N 分子量: 179.28IUPAC Name: 2,3,4,5,6-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)anilineSMILES: C1=CC=C(C=C1)NC2=CC=CC=C2InChIKey: DMBHHRLKUKUOEG-LHNTUAQVSA-NInChI: 1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
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伊马替尼-d8CAS号: 1092942-82-9分子式: C29H23D8N7O 分子量: 501.65IUPAC Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)methyl]benzamideSMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5InChIKey: KTUFNOKKBVMGRW-AZGHYOHESA-NInChI: See more
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十六烷基三甲基溴化铵-d33CAS号: 347841-42-3分子式: C19H9D33BrN 分子量: 397.65IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosadeuteriohexadecyl-tris(trideuteriomethyl)azanium;bromideSMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]InChIKey: LZZYPRNAOMGNLH-NKQDAPHUSA-MInChI: 1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1/i2D3,3D3,4D3,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2,16D2,17D2,18D2,19D2;
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半胱胺-d4盐酸盐CAS号: 1219805-04-5分子式: C2H4D4ClNS 分子量: 117.63IUPAC Name: 2-amino-1,1,2,2-tetradeuterioethanethiol;hydrochlorideSMILES: C(CS)N.ClInChIKey: OGMADIBCHLQMIP-PBCJVBLFSA-NInChI: 1S/C2H7NS.ClH/c3-1-2-4;/h4H,1-3H2;1H/i1D2,2D2;
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双氯芬酸-d4CAS号: 153466-65-0分子式: C14H7D4Cl2NO2 分子量: 300.17IUPAC Name: 2-[2,3,4,5-tetradeuterio-6-(2,6-dichloroanilino)phenyl]acetic acidSMILES: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)ClInChIKey: DCOPUUMXTXDBNB-SCFZSLNVSA-NInChI: 1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/i1D,2D,4D,7D
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咖啡因-d9CAS号: 72238-85-8 EC号: 200-362-1 (unlabeled)分子式: C8HD9N4O2 分子量: 203.25IUPAC Name: 1,3,7-tris(trideuteriomethyl)purine-2,6-dioneSMILES: O=C(N(C([2H])([2H])[2H])C1=O)N(C2=C1N(C([2H])([2H])[2H])C=N2)C([2H])([2H])[2H]InChIKey: RYYVLZVUVIJVGH-GQALSZNTSA-NInChI: 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1D3,2D3,3D3
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坎地沙坦-d4CAS号: 1346604-70-3分子式: C24H16D4N6O3 分子量: 444.48IUPAC Name: 2-ethoxy-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acidSMILES: CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OInChIKey: HTQMVQVXFRQIKW-ZGAVCIBUSA-NInChI: 1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)/i10D,11D,12D,13D
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多潘立酮-d6CAS号: 1329614-18-7分子式: C22H18D6ClN5O2 分子量: 431.95IUPAC Name: 6-chloro-3-[1-[1,1,2,2,3,3-hexadeuterio-3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-oneSMILES: C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=OInChIKey: FGXWKSZFVQUSTL-WIQKFUDUSA-NInChI: 1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)/i3D2,10D2,11D2
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尼洛替尼-d6CAS号: 1268356-17-7分子式: C28H16D6F3N7O 分子量: 535.55IUPAC Name: 2,3,6-trideuterio-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamideSMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5InChIKey: HHZIURLSWUIHRB-AGINCAKFSA-NInChI: 1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)/i1D3,5D,6D,10D
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己酮可可碱-d6CAS号: 1185878-98-1 Compound CID : 46782702分子式: C13H12D6N4O3 分子量: 284.34IUPAC Name: 1-(5-oxohexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dioneSMILES: CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)CInChIKey: BYPFEZZEUUWMEJ-XERRXZQWSA-NInChI: 1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3/i2D3,3D3
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布地奈德-d8CAS号: 1105542-94-6分子式: C25H26D8O6 分子量: 438.58IUPAC Name: (1S,2S,4R,8S,9S,11S,12S,13R)-6-deuterio-6-(1,1,2,2,3,3,3-heptadeuteriopropyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-oneSMILES: CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)CInChIKey: VOVIALXJUBGFJZ-SMANYZGRSA-NInChI: See more
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艾沙康唑-D4CAS号: 1346598-58-0分子式: C22H13D4F2N5OS 分子量: 441.49IUPAC Name: 2,3,5,6-tetradeuterio-4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrileSMILES: CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)OInChIKey: DDFOUSQFMYRUQK-KUXFOAEVSA-NInChI: 1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1/i2D,3D,4D,5D
