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褪黑素D4CAS号 : 66521-38-8 Compound CID : 12358981分子式: C13H12D4N2O2 分子量: 236.3IUPAC Name: N-[1,1,2,2-tetradeuterio-2-(5-methoxy-1H-indol-3-yl)ethyl]acetamideSMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OCInChIKey: DRLFMBDRBRZALE-NZLXMSDQSA-NInChI: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)/i5D2,6D2
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盐酸二甲双胍-d6CAS号 : 1185166-01-1 Compound CID : 45039707分子式: C4H6D6ClN5 分子量: 171.66IUPAC Name: 3-(diaminomethylidene)-1,1-bis(trideuteriomethyl)guanidine;hydrochlorideSMILES: CN(C)C(=N)N=C(N)N.ClInChIKey: OETHQSJEHLVLGH-TXHXQZCNSA-NInChI: InChI=1S/C4H11N5.ClH/c1-9(2)4(7)8-3(5)6;/h1-2H3,(H5,5,6,7,8);1H/i1D3,2D3;
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伊马替尼-d8CAS号 : 1092942-82-9 Compound CID : 25235773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: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/i14D2,15D2,16D2,17D2
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奥氮平-d3CAS号 : 786686-79-1 Compound CID : 136102015分子式: C17H17D3N4S 分子量: 315.45IUPAC Name: 2-methyl-4-[4-(trideuteriomethyl)piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepineSMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)CInChIKey: KVWDHTXUZHCGIO-BMSJAHLVSA-NInChI: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3/i2D3
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奥美拉唑-d3CAS号 : 922731-01-9 Compound CID : 45040154分子式: C17H16D3N3O3S 分子量: 348.43IUPAC Name: 2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-6-(trideuteriomethoxy)-1H-benzimidazoleSMILES: CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OCInChIKey: SUBDBMMJDZJVOS-HPRDVNIFSA-NInChI: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/i3D3
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孕烯醇酮-d4CAS号 : 61574-54-7分子式: C21H28D4O2 分子量: 320.58IUPAC Name: 2,2,2-trideuterio-1-[(3S,8S,9S,10R,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanoneSMILES: CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)CInChIKey: ORNBQBCIOKFOEO-QVFJSNPXSA-NInChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1/i1D3,17D
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尼洛替尼-d6CAS号 : 1268356-17-7 Compound CID : 131667930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: InChI=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: InChI=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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脱氧鹅胆酸-2,2,4,4-d4CAS号 : 99102-69-9 Compound CID : 16217615分子式: C24H36D4O4 分子量: 396.6IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7-dihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidSMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)CInChIKey: RUDATBOHQWOJDD-PSTGXAJBSA-NInChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/i8D2,12D2
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美洛昔康-d3CAS号 : 942047-63-4分子式: C14H10D3N3O4S2 分子量: 354.42IUPAC Name: 4-hydroxy-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-2-(trideuteriomethyl)-1λ6,2-benzothiazine-3-carboxamideSMILES: CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)OInChIKey: ZRVUJXDFFKFLMG-BMSJAHLVSA-NInChI: InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)/i2D3
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D-Glucos胺-1-¹³C盐酸盐CAS号 : 143553-09-7 Compound CID : 71311197分子式: C6H14ClNO5 分子量: 216.62IUPAC Name: (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)(213C)oxane-2,4,5-triol;hydrochlorideSMILES: C(C1C(C(C(C(O1)O)N)O)O)O.ClInChIKey: QKPLRMLTKYXDST-GVSDTCGFSA-NInChI: InChI=1S/C6H13NO5.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;/h2-6,8-11H,1,7H2;1H/t2-,3-,4-,5-,6?;/m1./s1/i6+1;
