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N,N-Dibromobenzenesulfonamide and N,N-Dibromo-p-toluenesulfonamide

  1. R. David Crouch1,
  2. Suresh Pindi2,
  3. Guigen Li2

Published Online: 16 SEP 2013

DOI: 10.1002/047084289X.rn00840.pub2

e-EROS Encyclopedia of Reagents for Organic Synthesis

e-EROS Encyclopedia of Reagents for Organic Synthesis

How to Cite

Crouch, R. D., Pindi, S. and Li, G. 2013. N,N-Dibromobenzenesulfonamide and N,N-Dibromo-p-toluenesulfonamide. e-EROS Encyclopedia of Reagents for Organic Synthesis. .

Author Information

  1. 1

    Dickinson College, Carlisle, PA, USA

  2. 2

    Texas Tech University, Lubbock, TX, USA

Publication History

  1. Published Online: 16 SEP 2013

Featured Compounds

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  1. 1 - 189
Compound Information
Drug synonym:Not Available
Molecular Weight:314.982
Molecular Formula:C6H5Br2NO2S
SMILES:BrN(Br)S(=O)(=O)C1=CC=CC=C1
InChI:1S/C6H5Br2NO2S/c7-9(8)12(10,11)6-4-2-1-3-5-6/h1-5H
InChIKey:OTVPURYEWXIAKH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:329.009
Molecular Formula:C7H7Br2NO2S
SMILES:CC1=CC=C(C=C1)S(=O)(=O)N(Br)Br
InChI:1S/C7H7Br2NO2S/c1-6-2-4-7(5-3-6)13(11,12)10(8)9/h2-5H,1H3
InChIKey:BEJBLYLRWIFFBD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:82.1436
Molecular Formula:C6H10
SMILES:C1CCC=CC1
InChI:1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2
InChIKey:HGCIXCUEYOPUTN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:318.23
Molecular Formula:C12H16BrNO2S
SMILES:Br[C@H]1CCCC[C@@H]1NS(=O)(=O)C1=CC=CC=C1
InChI:1S/C12H16BrNO2S/c13-11-8-4-5-9-12(11)14-17(15,16)10-6-2-1-3-7-10/h1-3,6-7,11-12,14H,4-5,8-9H2/t11-,12-/m0/s1
InChIKey:SDKRUASTRMZFTC-RYUDHWBXSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:318.23
Molecular Formula:C12H16BrNO2S
SMILES:Br[C@@H]1CCCC[C@@H]1NS(=O)(=O)C1=CC=CC=C1
InChI:1S/C12H16BrNO2S/c13-11-8-4-5-9-12(11)14-17(15,16)10-6-2-1-3-7-10/h1-3,6-7,11-12,14H,4-5,8-9H2/t11-,12+/m1/s1
InChIKey:SDKRUASTRMZFTC-NEPJUHHUSA-N
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Compound Information
Drug synonym:carbon tetrachloride, Carbona, pyrene
Molecular Weight:153.823
Molecular Formula:CCl4
SMILES:ClC(Cl)(Cl)Cl
InChI:1S/CCl4/c2-1(3,4)5
InChIKey:VZGDMQKNWNREIO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:226.08
Molecular Formula:C6H5Cl2NO2S
SMILES:ClN(Cl)S(=O)(=O)C1=CC=CC=C1
InChI:1S/C6H5Cl2NO2S/c7-9(8)12(10,11)6-4-2-1-3-5-6/h1-5H
InChIKey:PJBJJXCZRAHMCK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:273.779
Molecular Formula:C12H16ClNO2S
SMILES:Cl[C@H]1CCCC[C@@H]1NS(=O)(=O)C1=CC=CC=C1
InChI:1S/C12H16ClNO2S/c13-11-8-4-5-9-12(11)14-17(15,16)10-6-2-1-3-7-10/h1-3,6-7,11-12,14H,4-5,8-9H2/t11-,12-/m0/s1
InChIKey:VHVYFYASSLVPSH-RYUDHWBXSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:153.05
Molecular Formula:C6H10Cl2
SMILES:Cl[C@H]1CCCC[C@@H]1Cl
InChI:1S/C6H10Cl2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4H2/t5-,6-/m0/s1
InChIKey:GZEZIBFVJYNETN-WDSKDSINSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:118.1757
Molecular Formula:C9H10
SMILES:C\C=C\C1=CC=CC=C1
InChI:1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+
InChIKey:QROGIFZRVHSFLM-QHHAFSJGSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:354.262
Molecular Formula:C15H16BrNO2S
SMILES:CC(Br)C(NS(=O)(=O)C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C15H16BrNO2S/c1-12(16)15(13-8-4-2-5-9-13)17-20(18,19)14-10-6-3-7-11-14/h2-12,15,17H,1H3
InChIKey:NRKMGRUEXDHCGT-UHFFFAOYSA-N
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Compound Information
Drug synonym:methylene chloride, methylene dichloride
Molecular Weight:84.933
Molecular Formula:CH2Cl2
SMILES:ClCCl
InChI:1S/CH2Cl2/c2-1-3/h1H2
InChIKey:YMWUJEATGCHHMB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:148.2017
Molecular Formula:C10H12O
SMILES:COC1=CC=C(\C=C\C)C=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:463.184
Molecular Formula:C16H17Br2NO3S
SMILES:COC1=CC=C(C=C1Br)C(NS(=O)(=O)C1=CC=CC=C1)C(C)Br
InChI:1S/C16H17Br2NO3S/c1-11(17)16(12-8-9-15(22-2)14(18)10-12)19-23(20,21)13-6-4-3-5-7-13/h3-11,16,19H,1-2H3
InChIKey:FJFLRPIHENLMQQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:84.1164
Molecular Formula:C5H8O
SMILES:C1COC=CC1
InChI:1S/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2
InChIKey:BUDQDWGNQVEFAC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:320.203
Molecular Formula:C11H14BrNO3S
SMILES:Br[C@H]1CCCO[C@@H]1NS(=O)(=O)C1=CC=CC=C1
InChI:1S/C11H14BrNO3S/c12-10-7-4-8-16-11(10)13-17(14,15)9-5-2-1-3-6-9/h1-3,5-6,10-11,13H,4,7-8H2/t10-,11-/m0/s1
InChIKey:ZRWHPDHCKPKXLA-QWRGUYRKSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:320.203
Molecular Formula:C11H14BrNO3S
SMILES:Br[C@H]1CCCO[C@H]1NS(=O)(=O)C1=CC=CC=C1
InChI:1S/C11H14BrNO3S/c12-10-7-4-8-16-11(10)13-17(14,15)9-5-2-1-3-6-9/h1-3,5-6,10-11,13H,4,7-8H2/t10-,11+/m0/s1
InChIKey:ZRWHPDHCKPKXLA-WDEREUQCSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:257.306
Molecular Formula:C11H15NO4S
SMILES:O[C@@H]1OCCC[C@H]1NS(=O)(=O)C1=CC=CC=C1
InChI:1S/C11H15NO4S/c13-11-10(7-4-8-16-11)12-17(14,15)9-5-2-1-3-6-9/h1-3,5-6,10-13H,4,7-8H2/t10-,11-/m1/s1
InChIKey:WWFRHIQUHHJUDI-GHMZBOCLSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:39.9971
Molecular Formula:HNaO
SMILES:[Na+].[O-][H]
InChI:1S/Na.H2O/h;1H2/q+1;/p-1
InChIKey:HEMHJVSKTPXQMS-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:18.0153
Molecular Formula:H2O
SMILES:[H]O[H]
InChI:1S/H2O/h1H2
InChIKey:XLYOFNOQVPJJNP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:416.5088
Molecular Formula:C27H28O4
SMILES:C(OCC1=CC=CC=C1)[C@H]1OC=C[C@@H](OCC2=CC=CC=C2)[C@@H]1OCC1=CC=CC=C1
InChI:1S/C27H28O4/c1-4-10-22(11-5-1)18-28-21-26-27(31-20-24-14-8-3-9-15-24)25(16-17-29-26)30-19-23-12-6-2-7-13-23/h1-17,25-27H,18-21H2/t25-,26-,27+/m1/s1
InChIKey:MXYLLYBWXIUMIT-PFBJBMPXSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:699.596
Molecular Formula:C33H34INO6S
SMILES:I[C@@H]1[C@@H](NS(=O)(=O)C2=CC=CC=C2)O[C@H](COCC2=CC=CC=C2)[C@@H](OCC2=CC=CC=C2)[C@@H]1OCC1=CC=CC=C1
InChI:1S/C33H34INO6S/c34-30-32(40-23-27-17-9-3-10-18-27)31(39-22-26-15-7-2-8-16-26)29(24-38-21-25-13-5-1-6-14-25)41-33(30)35-42(36,37)28-19-11-4-12-20-28/h1-20,29-33,35H,21-24H2/t29-,30+,31-,32-,33+/m1/s1
InChIKey:DKTIKLXDKZUMIR-GGJJTXTCSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:468.714
Molecular Formula:C16H22ClIN2O4
SMILES:[O-][Cl](=O)(=O)=O.CC1=CC(C)=[N+]([I-][N+]2=C(C)C=C(C)C=C2C)C(C)=C1
InChI:1S/C16H22IN2.ClHO4/c1-11-7-13(3)18(14(4)8-11)17-19-15(5)9-12(2)10-16(19)6;2-1(3,4)5/h7-10H,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKey:CZZJZKKRULAAKJ-UHFFFAOYSA-M
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Compound Information
Drug synonym:Dextrose, D‐galactose, D‐glucose, galactose, glucose
Molecular Weight:180.1559
Molecular Formula:C6H12O6
SMILES:OCC1OC(O)C(O)C(O)C1O
InChI:1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
InChIKey:WQZGKKKJIJFFOK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:751.839
Molecular Formula:C39H45NO12S
SMILES:OCC1OC(O[C@@H]2O[C@H](COCC3=CC=CC=C3)[C@@H](OCC3=CC=CC=C3)[C@H](OCC3=CC=CC=C3)[C@H]2NS(=O)(=O)C2=CC=CC=C2)C(O)C(O)C1O
InChI:1S/C39H45NO12S/c41-21-30-33(42)34(43)35(44)39(50-30)52-38-32(40-53(45,46)29-19-11-4-12-20-29)37(49-24-28-17-9-3-10-18-28)36(48-23-27-15-7-2-8-16-27)31(51-38)25-47-22-26-13-5-1-6-14-26/h1-20,30-44H,21-25H2/t30?,31-,32-,33?,34?,35?,36-,37-,38+,39?/m1/s1
InChIKey:RXXRXBKXRYVKOV-LBXBYUEOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:147.187
Molecular Formula:C9H18LiN
SMILES:[Li+].CC1(C)CCCC(C)(C)[N-]1
InChI:1S/C9H18N.Li/c1-8(2)6-5-7-9(3,4)10-8;/h5-7H2,1-4H3;/q-1;+1
InChIKey:ANYSGBYRTLOUPO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:256.937
Molecular Formula:CHAgF3O3S
SMILES:[Ag+].[O-]S(=O)(=O)C(F)(F)F
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:72.1057
Molecular Formula:C4H8O
SMILES:C1CCOC1
InChI:1S/C4H8O/c1-2-4-5-3-1/h1-4H2
InChIKey:WYURNTSHIVDZCO-UHFFFAOYSA-N
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Compound Information
Drug synonym:safrole
Molecular Weight:162.1852
Molecular Formula:C10H10O2
SMILES:C=CCC1=CC2=C(OCO2)C=C1
InChI:1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
InChIKey:ZMQAAUBTXCXRIC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:398.272
Molecular Formula:C16H16BrNO4S
SMILES:BrCC(CNS(=O)(=O)C1=CC=CC=C1)C1=CC=C2OCOC2=C1
InChI:1S/C16H16BrNO4S/c17-9-13(12-6-7-15-16(8-12)22-11-21-15)10-18-23(19,20)14-4-2-1-3-5-14/h1-8,13,18H,9-11H2
InChIKey:RJRWRNAHFGPTDU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:398.272
Molecular Formula:C16H16BrNO4S
SMILES:BrCC(CC1=CC=C2OCOC2=C1)NS(=O)(=O)C1=CC=CC=C1
InChI:1S/C16H16BrNO4S/c17-10-13(18-23(19,20)14-4-2-1-3-5-14)8-12-6-7-15-16(9-12)22-11-21-15/h1-7,9,13,18H,8,10-11H2
InChIKey:FXDJKLPNVGAYCC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:94.1543
Molecular Formula:C7H10
SMILES:C1C[C@@H]2C[C@H]1C=C2
InChI:1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2/t6-,7+
InChIKey:JFNLZVQOOSMTJK-KNVOCYPGSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:330.241
Molecular Formula:C13H16BrNO2S
SMILES:[H][C@@]12CC[C@@]([H])([C@@H](C1)NS(=O)(=O)C1=CC=CC=C1)C2Br
InChI:1S/C13H16BrNO2S/c14-13-9-6-7-11(13)12(8-9)15-18(16,17)10-4-2-1-3-5-10/h1-5,9,11-13,15H,6-8H2/t9-,11+,12-,13?/m1/s1
InChIKey:YMEYQKXGNDJPQH-YNKRRKJSSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:330.241
Molecular Formula:C13H16BrNO2S
SMILES:[H][C@]12CC[C@]([H])([C@H](C1)NS(=O)(=O)C1=CC=CC=C1)C2Br
InChI:1S/C13H16BrNO2S/c14-13-9-6-7-11(13)12(8-9)15-18(16,17)10-4-2-1-3-5-10/h1-5,9,11-13,15H,6-8H2/t9-,11+,12-,13?/m0/s1
InChIKey:YMEYQKXGNDJPQH-TXECMVRBSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:78.1118
Molecular Formula:C6H6
SMILES:C1=CC=CC=C1
InChI:1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChIKey:UHOVQNZJYSORNB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:86.0892
Molecular Formula:C4H6O2
SMILES:COC(=O)C=C
InChI:1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3
InChIKey:BAPJBEWLBFYGME-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:322.176
Molecular Formula:C10H12BrNO4S
SMILES:COC(=O)C(Br)CNS(=O)(=O)C1=CC=CC=C1
InChI:1S/C10H12BrNO4S/c1-16-10(13)9(11)7-12-17(14,15)8-5-3-2-4-6-8/h2-6,9,12H,7H2,1H3
InChIKey:RTPHSIZWXAZNPP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:86.0892
Molecular Formula:C4H6O2
SMILES:CC(=O)OC=C
InChI:1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3
InChIKey:XTXRWKRVRITETP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:32.0419
Molecular Formula:CH4O
SMILES:CO
InChI:1S/CH4O/c1-2/h2H,1H3
InChIKey:OKKJLVBELUTLKV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:197.027
Molecular Formula:C5H9BrO3
SMILES:COC(CBr)OC(C)=O
InChI:1S/C5H9BrO3/c1-4(7)9-5(3-6)8-2/h5H,3H2,1-2H3
InChIKey:HAPMAEADQCJZLS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:176.2118
Molecular Formula:C11H12O2
SMILES:CCOC(=O)\C=C\C1=CC=CC=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:46.0254
Molecular Formula:CH2O2
SMILES:[H]C(O)=O
InChI:1S/CH2O2/c2-1-3/h1H,(H,2,3)
InChIKey:BDAGIHXWWSANSR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:301.133
Molecular Formula:C12H13BrO4
SMILES:CCOC(=O)C(Br)C(C(O)=O)C1=CC=CC=C1
InChI:1S/C12H13BrO4/c1-2-17-12(16)10(13)9(11(14)15)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H,14,15)
InChIKey:MNBIKXJIQBCACB-UHFFFAOYSA-N
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Compound Information
Drug synonym:trichloromethane
Molecular Weight:119.378
Molecular Formula:CHCl3
SMILES:ClC(Cl)Cl
InChI:1S/CHCl3/c2-1(3)4/h1H
InChIKey:HEDRZPFGACZZDS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:160.1678
Molecular Formula:C7H12O4
SMILES:CCOC(=O)CC(=O)OCC
InChI:1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
InChIKey:IYXGSMUGOJNHAZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:239.064
Molecular Formula:C7H11BrO4
SMILES:CCOC(=O)C(Br)C(=O)OCC
InChI:1S/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
InChIKey:FNJVDWXUKLTFFL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:23.99771
Molecular Formula:HNa
SMILES:[Na][H]
InChI:1S/Na.H
InChIKey:MPMYQQHEHYDOCL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:102.1332
Molecular Formula:C8H6
SMILES:C#CC1=CC=CC=C1
InChI:1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
InChIKey:UEXCJVNBTNXOEH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:181.029
Molecular Formula:C8H5Br
SMILES:Br[C:2]#[C:1][C:3]1=[CH:4][CH:5]=[CH:6][CH:7]=[CH:8]1
InChI:1S/C8H5Br/c9-7-6-8-4-2-1-3-5-8/h1-5H
InChIKey:BPVHWNVBBDHIQU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:82.1436
Molecular Formula:C6H10
SMILES:CCCCC#C
InChI:1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3
InChIKey:CGHIBGNXEGJPQZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:161.04
Molecular Formula:C6H9Br
SMILES:CCCCC#CBr
InChI:1S/C6H9Br/c1-2-3-4-5-6-7/h2-4H2,1H3
InChIKey:IOKIELYKONFEPP-UHFFFAOYSA-N
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Compound Information
Drug synonym:acetylacetone
Molecular Weight:100.1158
Molecular Formula:C5H8O2
SMILES:CC(=O)CC(C)=O
InChI:1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
InChIKey:YRKCREAYFQTBPV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:257.908
Molecular Formula:C5H6Br2O2
SMILES:CC(=O)C(Br)(Br)C(C)=O
InChI:1S/C5H6Br2O2/c1-3(8)5(6,7)4(2)9/h1-2H3
InChIKey:HYWUDRGFXJAZMM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:130.1418
Molecular Formula:C6H10O3
SMILES:CCOC(=O)CC(C)=O
InChI:1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
InChIKey:XYIBRDXRRQCHLP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:287.934
Molecular Formula:C6H8Br2O3
SMILES:CCOC(=O)C(Br)(Br)C(C)=O
InChI:1S/C6H8Br2O3/c1-3-11-5(10)6(7,8)4(2)9/h3H2,1-2H3
InChIKey:IITXNQIANVXHOS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:224.2546
Molecular Formula:C15H12O2
SMILES:O=C(CC(=O)C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2
InChIKey:NZZIMKJIVMHWJC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:382.047
Molecular Formula:C15H10Br2O2
SMILES:BrC(Br)(C(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1
InChI:1S/C15H10Br2O2/c16-15(17,13(18)11-7-3-1-4-8-11)14(19)12-9-5-2-6-10-12/h1-10H
InChIKey:GSWSUDFFJVJMLG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:244.3303
Molecular Formula:C19H16
SMILES:C1=CC=C(C=C1)C(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H
InChIKey:AAAQKTZKLRYKHR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:323.226
Molecular Formula:C19H15Br
SMILES:BrC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C19H15Br/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKey:NZHXEWZGTQSYJM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Lucidol
Molecular Weight:242.2268
Molecular Formula:C14H10O4
SMILES:O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:287.3981
Molecular Formula:C21H21N
SMILES:C(N(CC1=CC=CC=C1)CC1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2
InChIKey:MXHTZQSKTCCMFG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:278.188
Molecular Formula:C14H16BrN
SMILES:[Br-].C([NH2+]CC1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C14H15N.BrH/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;/h1-10,15H,11-12H2;1H
InChIKey:WZBCIFZVBDLSDN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:435.98
Molecular Formula:C14H13Br3N
SMILES:Br[Br-]Br.C(\[NH+]=C\C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C14H13N.Br3/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-3-2/h1-11H,12H2;/q;-1/p+1/b15-11+;
InChIKey:TWVHPBRZYQFGMU-KRWCAOSLSA-O
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Compound Information
Drug synonym:Not Available
Molecular Weight:198.2604
Molecular Formula:C14H14O
SMILES:C(OCC1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey:MHDVGSVTJDSBDK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:171.034
Molecular Formula:C7H7Br
SMILES:BrCC1=CC=CC=C1
InChI:1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey:AGEZXYOZHKGVCM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:106.1219
Molecular Formula:C7H6O
SMILES:[H]C(=O)C1=CC=CC=C1
InChI:1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
InChIKey:HUMNYLRZRPPJDN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:286.004
Molecular Formula:C8H14Br2O
SMILES:BrCCCC[C@H]1OCC[C@@H]1Br
InChI:1S/C8H14Br2O/c9-5-2-1-3-8-7(10)4-6-11-8/h7-8H,1-6H2/t7-,8+/m0/s1
InChIKey:ONYNAHODSXQLDD-JGVFFNPUSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:86.0892
Molecular Formula:C4H6O2
SMILES:O=C1CCCO1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:105.9884
Molecular Formula:CNa2O3
SMILES:[Na+].[Na+].[O-]C([O-])=O
InChI:1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2
InChIKey:CDBYLPFSWZWCQE-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:180.2435
Molecular Formula:C11H16O2
SMILES:[H]C(OCC)(OCC)C1=CC=CC=C1
InChI:1S/C11H16O2/c1-3-12-11(13-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKey:MAQMEXSLUSZDQM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:150.1745
Molecular Formula:C9H10O2
SMILES:CCOC(=O)C1=CC=CC=C1
InChI:1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey:MTZQAGJQAFMTAQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:150.1745
Molecular Formula:C9H10O2
SMILES:C1COC(O1)C1=CC=CC=C1
InChI:1S/C9H10O2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5,9H,6-7H2
InChIKey:LYINTWKRUWVLBA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:229.071
Molecular Formula:C9H9BrO2
SMILES:BrCCOC(=O)C1=CC=CC=C1
InChI:1S/C9H9BrO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey:KNBBDZULQFKSIE-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:84.1595
Molecular Formula:C6H12
SMILES:C1CCCCC1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:147.1739
Molecular Formula:C9H9NO
SMILES:O\N=C\C=C\C1=CC=CC=C1
InChI:1S/C9H9NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-8,11H/b7-4+,10-8+
InChIKey:RUQDOYIAKHIMAN-DAAQNPAKSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:132.1592
Molecular Formula:C9H8O
SMILES:O=C\C=C\C1=CC=CC=C1
InChI:1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
InChIKey:KJPRLNWUNMBNBZ-QPJJXVBHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:153.093
Molecular Formula:C3H9BrSi
SMILES:C[Si](C)(C)Br
InChI:1S/C3H9BrSi/c1-5(2,3)4/h1-3H3
InChIKey:IYYIVELXUANFED-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:104.1491
Molecular Formula:C8H8
SMILES:C=CC1=CC=CC=C1
InChI:1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
InChIKey:PPBRXRYQALVLMV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:73.0938
Molecular Formula:C3H7NO
SMILES:CN(C)C=O
InChI:1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3
InChIKey:ZMXDDKWLCZADIW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:229.071
Molecular Formula:C9H9BrO2
SMILES:BrCC(OC=O)c1ccccc1
InChI:1S/C9H9BrO2/c10-6-9(12-7-11)8-4-2-1-3-5-8/h1-5,7,9H,6H2
InChIKey:STMOHRYMVADTEC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:180.2451
Molecular Formula:C14H12
SMILES:C(=C/C1=CC=CC=C1)\C1=CC=CC=C1
InChI:1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+
InChIKey:PJANXHGTPQOBST-VAWYXSNFSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:305.167
Molecular Formula:C15H13BrO2
SMILES:BrC(C(OC=O)c1ccccc1)c1ccccc1
InChI:1S/C15H13BrO2/c16-14(12-7-3-1-4-8-12)15(18-11-17)13-9-5-2-6-10-13/h1-11,14-15H
InChIKey:SCTHFVQVDZCZNA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:110.1968
Molecular Formula:C8H14
SMILES:C=CC1CCCCC1
InChI:1S/C8H14/c1-2-8-6-4-3-5-7-8/h2,8H,1,3-7H2
InChIKey:LDLDYFCCDKENPD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:235.118
Molecular Formula:C9H15BrO2
SMILES:BrCC(OC=O)C1CCCCC1
InChI:1S/C9H15BrO2/c10-6-9(12-7-11)8-4-2-1-3-5-8/h7-9H,1-6H2
InChIKey:YRUOOSPKOFSJBG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:100.1158
Molecular Formula:C5H8O2
SMILES:CCOC(=O)C=C
InChI:1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3
InChIKey:JIGUQPWFLRLWPJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:225.037
Molecular Formula:C6H9BrO4
SMILES:CCOC(=O)C(Br)COC=O
InChI:1S/C6H9BrO4/c1-2-11-6(9)5(7)3-10-4-8/h4-5H,2-3H2,1H3
InChIKey:OJVVFPIFFCPJPV-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:301.133
Molecular Formula:C12H13BrO4
SMILES:CCOC(=O)C(Br)C(OC=O)c1ccccc1
InChI:1S/C12H13BrO4/c1-2-16-12(15)10(13)11(17-8-14)9-6-4-3-5-7-9/h3-8,10-11H,2H2,1H3
InChIKey:FCBFOAQMWDBJQY-UHFFFAOYSA-N
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Compound Information
Drug synonym:ethanoic acid
Molecular Weight:60.052
Molecular Formula:C2H4O2
SMILES:CC(O)=O
InChI:1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
InChIKey:QTBSBXVTEAMEQO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:243.097
Molecular Formula:C10H11BrO2
SMILES:CC(=O)OC(CBr)c1ccccc1
InChI:1S/C10H11BrO2/c1-8(12)13-10(7-11)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKey:HYZUUGCDDLLYSL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:319.193
Molecular Formula:C16H15BrO2
SMILES:CC(=O)OC(C(Br)c1ccccc1)c1ccccc1
InChI:1S/C16H15BrO2/c1-12(18)19-16(14-10-6-3-7-11-14)15(17)13-8-4-2-5-9-13/h2-11,15-16H,1H3
InChIKey:WTZWTXQYKJIAIP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:249.145
Molecular Formula:C10H17BrO2
SMILES:CC(=O)OC(CBr)C1CCCCC1
InChI:1S/C10H17BrO2/c1-8(12)13-10(7-11)9-5-3-2-4-6-9/h9-10H,2-7H2,1H3
InChIKey:WICUQLQXQGVSGO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:315.16
Molecular Formula:C13H15BrO4
SMILES:CCOC(=O)C(Br)C(OC(C)=O)c1ccccc1
InChI:1S/C13H15BrO4/c1-3-17-13(16)11(14)12(18-9(2)15)10-7-5-4-6-8-10/h4-8,11-12H,3H2,1-2H3
InChIKey:OTUKOFLQCYEOBN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:163.1733
Molecular Formula:C9H9NO2
SMILES:C\C(=C/C1=CC=CC=C1)[N+]([O-])=O
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:171.217
Molecular Formula:C7H9NO2S
SMILES:CC1=CC=C(C=C1)S(N)(=O)=O
InChI:1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChIKey:LMYRWZFENFIFIT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:173.0261
Molecular Formula:C4H6MnO4
SMILES:[Mn++].CC([O-])=O.CC([O-])=O
InChI:1S/2C2H4O2.Mn/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
InChIKey:UOGMEBQRZBEZQT-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:197.618
Molecular Formula:C9H8ClNO2
SMILES:C\C(=C/C1=C(Cl)C=CC=C1)[N+]([O-])=O
InChI:1S/C9H8ClNO2/c1-7(11(12)13)6-8-4-2-3-5-9(8)10/h2-6H,1H3/b7-6+
InChIKey:FCXHCITVQOIVMI-VOTSOKGWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:208.1708
Molecular Formula:C9H8N2O4
SMILES:C\C(=C/C1=CC=C(C=C1)[N+]([O-])=O)[N+]([O-])=O
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:183.001
Molecular Formula:C4H7BrO3
SMILES:[H]C(O)C(Br)C(=O)OC
InChI:1S/C4H7BrO3/c1-8-4(7)3(5)2-6/h3,6H,2H2,1H3/t3-/m1/s1
InChIKey:GVXAFLUDYYQGCG-GSVOUGTGSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:41.0519
Molecular Formula:C2H3N
SMILES:CC#N
InChI:1S/C2H3N/c1-2-3/h1H3
InChIKey:WEVYAHXRMPXWCK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:201.06
Molecular Formula:C8H9BrO
SMILES:OC(CBr)C1=CC=CC=C1
InChI:1S/C8H9BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6H2
InChIKey:DAHHEUQBMDBSLO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:162.1852
Molecular Formula:C10H10O2
SMILES:COC(=O)\C=C\C1=CC=CC=C1
InChI:1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+
InChIKey:CCRCUPLGCSFEDV-BQYQJAHWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:259.097
Molecular Formula:C10H11BrO3
SMILES:COC(=O)[C@H](Br)[C@H](O)C1=CC=CC=C1
InChI:1S/C10H11BrO3/c1-14-10(13)8(11)9(12)7-5-3-2-4-6-7/h2-6,8-9,12H,1H3/t8-,9-/m1/s1
InChIKey:BQQYOGGLSCGZIP-RKDXNWHRSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:273.123
Molecular Formula:C11H13BrO3
SMILES:CCOC(=O)[C@H](Br)[C@H](O)c1ccccc1
InChI:1S/C11H13BrO3/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h3-7,9-10,13H,2H2,1H3/t9-,10-/m1/s1
InChIKey:VCVOZQQASPCFJH-NXEZZACHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:204.2649
Molecular Formula:C13H16O2
SMILES:CCOC(=O)\C=C\CCC1=CC=CC=C1
InChI:1S/C13H16O2/c1-2-15-13(14)11-7-6-10-12-8-4-3-5-9-12/h3-5,7-9,11H,2,6,10H2,1H3/b11-7+
InChIKey:KODUAASIAODNCH-YRNVUSSQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:301.176
Molecular Formula:C13H17BrO3
SMILES:CCOC(=O)[C@H](Br)[C@H](O)CCc1ccccc1
InChI:1S/C13H17BrO3/c1-2-17-13(16)12(14)11(15)9-8-10-6-4-3-5-7-10/h3-7,11-12,15H,2,8-9H2,1H3/t11-,12-/m1/s1
InChIKey:ALSWBHKQWDLWLG-VXGBXAGGSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:179.055
Molecular Formula:C6H11BrO
SMILES:[OH:1][C@@H:4]1[CH2:9][CH2:13][CH2:12][CH2:8][C@H:3]1[Br:7]
InChI:1S/C6H11BrO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4H2/t5-,6-/m1/s1
InChIKey:AAMCLCZHZXKWRV-PHDIDXHHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:74.1216
Molecular Formula:C4H10O
SMILES:CC(C)(C)O
InChI:1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
InChIKey:DKGAVHZHDRPRBM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:273.123
Molecular Formula:C11H13BrO3
SMILES:CO[C@@H]([C@@H](Br)C(=O)OC)C1=CC=CC=C1
InChI:1S/C11H13BrO3/c1-14-10(9(12)11(13)15-2)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3/t9-,10-/m1/s1
InChIKey:KOMNPVFCQMJEHR-NXEZZACHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:287.15
Molecular Formula:C12H15BrO3
SMILES:CCOC(=O)[C@H](Br)[C@H](OC)c1ccccc1
InChI:1S/C12H15BrO3/c1-3-16-12(14)10(13)11(15-2)9-7-5-4-6-8-9/h4-8,10-11H,3H2,1-2H3/t10-,11-/m1/s1
InChIKey:KSTXVFPYXMZRAI-GHMZBOCLSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:215.087
Molecular Formula:C9H11BrO
SMILES:[H]C(Br)C(OC)c1ccccc1
InChI:1S/C9H11BrO/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m0/s1
InChIKey:XLUICHSZBNGJHF-VIFPVBQESA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:193.082
Molecular Formula:C7H13BrO
SMILES:CO[C@@H]1CCCC[C@H]1Br
InChI:1S/C7H13BrO/c1-9-7-5-3-2-4-6(7)8/h6-7H,2-5H2,1H3/t6-,7-/m1/s1
InChIKey:DGMAOHYUXAZIFR-RNFRBKRXSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:329.229
Molecular Formula:C15H21BrO3
SMILES:CCOC(=O)[C@H](Br)[C@H](OC(C)(C)C)c1ccccc1
InChI:1S/C15H21BrO3/c1-5-18-14(17)12(16)13(19-15(2,3)4)11-9-7-6-8-10-11/h6-10,12-13H,5H2,1-4H3/t12-,13-/m1/s1
InChIKey:SGTGPHSJPZUVAI-CHWSQXEVSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:257.167
Molecular Formula:C12H17BrO
SMILES:[H]C(Br)C(OC(C)(C)C)c1ccccc1
InChI:1S/C12H17BrO/c1-12(2,3)14-11(9-13)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m0/s1
InChIKey:LBPUUSKIVSOARH-NSHDSACASA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:235.161
Molecular Formula:C10H19BrO
SMILES:CC(C)(C)O[C@@H]1CCCC[C@H]1Br
InChI:1S/C10H19BrO/c1-10(2,3)12-9-7-5-4-6-8(9)11/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKey:CNXOIRFTDZIXCO-RKDXNWHRSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:115.2092
Molecular Formula:C3H9N3Si
SMILES:C[Si](C)(C)N=[N+]=[N-]
InChI:1S/C3H9N3Si/c1-7(2,3)6-5-4/h1-3H3
InChIKey:SEDZOYHHAIAQIW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:190.45
Molecular Formula:CuI
SMILES:[Cu+].[I-]
InChI:1S/Cu.HI/h;1H/q+1;/p-1
InChIKey:LSXDOTMGLUJQCM-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:262.2855
Molecular Formula:C18H15P
SMILES:C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKey:RIOQSEWOXXDEQQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:260.52
Molecular Formula:Cl4Sn
SMILES:Cl[Sn](Cl)(Cl)Cl
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Benzenemethanol, phenylmethanol
Molecular Weight:108.1378
Molecular Formula:C7H8O
SMILES:OCC1=CC=CC=C1
InChI:1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey:WVDDGKGOMKODPV-UHFFFAOYSA-N
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Compound Information
Drug synonym:benzenecarboxylic acid
Molecular Weight:122.1213
Molecular Formula:C7H6O2
SMILES:OC(=O)C1=CC=CC=C1
InChI:1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKey:WPYMKLBDIGXBTP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:102.0886
Molecular Formula:C4H6O3
SMILES:CC(=O)OC(C)=O
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:152.2334
Molecular Formula:C10H16O
SMILES:[H][C@:3]12[CH2:2][C@:1]3([H])[CH2:6][C@:5]([H])([CH2:4]1)[CH2:10][C@:8](O)([CH2:7]2)[CH2:9]3
InChI:1S/C10H16O/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2/t7-,8+,9-,10-
InChIKey:VLLNJDMHDJRNFK-CHIWXEEVSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:194.2701
Molecular Formula:C12H18O2
SMILES:CC(=O)O[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2
InChI:1S/C12H18O2/c1-8(13)14-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3/t9-,10+,11-,12-
InChIKey:ZYLRDAOEBRPIGT-CDECOKDKSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:178.1846
Molecular Formula:C10H10O3
SMILES:COC(=O)C1OC1C1=CC=CC=C1
InChI:1S/C10H10O3/c1-12-10(11)9-8(13-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3
InChIKey:HAFFKTJSQPQAPC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:138.2055
Molecular Formula:CK2O3
SMILES:[K+].[K+].[O-]C([O-])=O
InChI:1S/CH2O3.2K/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2
InChIKey:BWHMMNNQKKPAPP-UHFFFAOYSA-L
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Compound Information
Drug synonym:Not Available
Molecular Weight:192.2112
Molecular Formula:C11H12O3
SMILES:CCOC(=O)C1OC1C1=CC=CC=C1
InChI:1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
InChIKey:GOMAKLPNAAZVCJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:176.2118
Molecular Formula:C11H12O2
SMILES:COC(=O)\C=C\C1=CC=C(C)C=C1
InChI:1S/C11H12O2/c1-9-3-5-10(6-4-9)7-8-11(12)13-2/h3-8H,1-2H3/b8-7+
InChIKey:WLJBRXRCJNSDHT-BQYQJAHWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:192.2112
Molecular Formula:C11H12O3
SMILES:COC(=O)C1OC1c1ccc(C)cc1
InChI:1S/C11H12O3/c1-7-3-5-8(6-4-7)9-10(14-9)11(12)13-2/h3-6,9-10H,1-2H3
InChIKey:NRVPICMUQWVTEE-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:190.2384
Molecular Formula:C12H14O2
SMILES:CCOC(=O)\C=C\C1=CC=C(C)C=C1
InChI:1S/C12H14O2/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3/b9-8+
InChIKey:IMKVSWPEZCELRM-CMDGGOBGSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:206.2378
Molecular Formula:C12H14O3
SMILES:CCOC(=O)C1OC1c1ccc(C)cc1
InChI:1S/C12H14O3/c1-3-14-12(13)11-10(15-11)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3
InChIKey:UMSHXRVBYUKRDF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:180.1757
Molecular Formula:C10H9FO2
SMILES:COC(=O)\C=C\C1=CC=C(F)C=C1
InChI:1S/C10H9FO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4+
InChIKey:HSNCAEKOZRUMTB-QPJJXVBHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:196.1751
Molecular Formula:C10H9FO3
SMILES:COC(=O)C1OC1c1ccc(F)cc1
InChI:1S/C10H9FO3/c1-13-10(12)9-8(14-9)6-2-4-7(11)5-3-6/h2-5,8-9H,1H3
InChIKey:IURCTQVKJWILJD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:194.2022
Molecular Formula:C11H11FO2
SMILES:CCOC(=O)\C=C\c1ccc(F)cc1
InChI:1S/C11H11FO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8H,2H2,1H3/b8-5+
InChIKey:UNAXNPTZJKKUGO-VMPITWQZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:210.2016
Molecular Formula:C11H11FO3
SMILES:CCOC(=O)C1OC1c1ccc(F)cc1
InChI:1S/C11H11FO3/c1-2-14-11(13)10-9(15-10)7-3-5-8(12)6-4-7/h3-6,9-10H,2H2,1H3
InChIKey:LOQUCVJPGYTPKB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:196.63
Molecular Formula:C10H9ClO2
SMILES:COC(=O)\C=C\C1=CC=C(Cl)C=C1
InChI:1S/C10H9ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4+
InChIKey:IIBXQGYKZKOORG-QPJJXVBHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:212.63
Molecular Formula:C10H9ClO3
SMILES:COC(=O)C1OC1c1ccc(Cl)cc1
InChI:1S/C10H9ClO3/c1-13-10(12)9-8(14-9)6-2-4-7(11)5-3-6/h2-5,8-9H,1H3
InChIKey:VSNXKSFFZDSGMY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:210.657
Molecular Formula:C11H11ClO2
SMILES:CCOC(=O)\C=C\C1=CC=C(Cl)C=C1
InChI:1S/C11H11ClO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8H,2H2,1H3/b8-5+
InChIKey:MHZFMMSRIDAQIB-VMPITWQZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:226.656
Molecular Formula:C11H11ClO3
SMILES:CCOC(=O)C1OC1c1ccc(Cl)cc1
InChI:1S/C11H11ClO3/c1-2-14-11(13)10-9(15-10)7-3-5-8(12)6-4-7/h3-6,9-10H,2H2,1H3
InChIKey:FUGNCVSLDARBAA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:192.2112
Molecular Formula:C11H12O3
SMILES:COC(=O)\C=C\C1=CC=C(OC)C=C1
InChI:1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3/b8-5+
InChIKey:VEZIKIAGFYZTCI-VMPITWQZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:208.2106
Molecular Formula:C11H12O4
SMILES:COC(=O)C1OC1c1ccc(OC)cc1
InChI:1S/C11H12O4/c1-13-8-5-3-7(4-6-8)9-10(15-9)11(12)14-2/h3-6,9-10H,1-2H3
InChIKey:CVZUMGUZDAWOGA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:206.2378
Molecular Formula:C12H14O3
SMILES:CCOC(=O)\C=C\C1=CC=C(OC)C=C1
InChI:1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+
InChIKey:DHNGCHLFKUPGPX-RMKNXTFCSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:222.2372
Molecular Formula:C12H14O4
SMILES:CCOC(=O)C1OC1c1ccc(OC)cc1
InChI:1S/C12H14O4/c1-3-15-12(13)11-10(16-11)8-4-6-9(14-2)7-5-8/h4-7,10-11H,3H2,1-2H3
InChIKey:VLSGACWGKWLNCR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:192.2112
Molecular Formula:C11H12O3
SMILES:[H]\C(=C\C(=O)OC)C1=C(OC)C=CC=C1
InChI:1S/C11H12O3/c1-13-10-6-4-3-5-9(10)7-8-11(12)14-2/h3-8H,1-2H3/b8-7-
InChIKey:FCMNDLLGEGVMQQ-FPLPWBNLSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:208.2106
Molecular Formula:C11H12O4
SMILES:COC(=O)C1OC1c1ccccc1OC
InChI:1S/C11H12O4/c1-13-8-6-4-3-5-7(8)9-10(15-9)11(12)14-2/h3-6,9-10H,1-2H3
InChIKey:BRZNUGSVQMGEQG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:206.2378
Molecular Formula:C12H14O3
SMILES:CCOC(=O)\C=C\C1=C(OC)C=CC=C1
InChI:1S/C12H14O3/c1-3-15-12(13)9-8-10-6-4-5-7-11(10)14-2/h4-9H,3H2,1-2H3/b9-8+
InChIKey:ATAFSLBAINHGTN-CMDGGOBGSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:222.2372
Molecular Formula:C12H14O4
SMILES:CCOC(=O)C1OC1c1ccccc1OC
InChI:1S/C12H14O4/c1-3-15-12(13)11-10(16-11)8-6-4-5-7-9(8)14-2/h4-7,10-11H,3H2,1-2H3
InChIKey:NHDMGUMZAQFRIC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:88.1051
Molecular Formula:C4H8O2
SMILES:CCOC(C)=O
InChI:1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
InChIKey:XEKOWRVHYACXOJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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