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Tetrahydro-1-methyl-3,3-diphenyl-1H, 3H-pyrrolo[1,2-c][1,3,2]oxazaborole

  1. David J. Mathre1,
  2. Ichiro Shinkai1,
  3. Marek Zaidlewicz2,
  4. Marek Krzemiński2,
  5. Krzysztof Łączkowski2,
  6. Angela Patti3,
  7. Sonia Pedotti3

Published Online: 16 SEP 2013

DOI: 10.1002/047084289X.rt035s.pub3

e-EROS Encyclopedia of Reagents for Organic Synthesis

e-EROS Encyclopedia of Reagents for Organic Synthesis

How to Cite

Mathre, D. J., Shinkai, I., Zaidlewicz, M., Krzemiński, M., Łączkowski, K., Patti, A. and Pedotti, S. 2013. Tetrahydro-1-methyl-3,3-diphenyl-1H, 3H-pyrrolo[1,2-c][1,3,2]oxazaborole. e-EROS Encyclopedia of Reagents for Organic Synthesis. .

Author Information

  1. 1

    Merck & Co., Inc., Rahway, NJ, USA

  2. 2

    Nicolaus Copernicus University, Toruń, Poland

  3. 3

    Istituto di Chimica Biomolecolare – CNR, Catania, Italy

Publication History

  1. Published Online: 16 SEP 2013

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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:1‐Phenylethanone, phenyl methyl ketone
Molecular Weight:120.1485
Molecular Formula:C8H8O
SMILES:CC(=O)C1=CC=CC=C1
InChI:1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey:KWOLFJPFCHCOCG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:122.1644
Molecular Formula:C8H10O
SMILES:C[C@@H](O)C1=CC=CC=C1
InChI:1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1
InChIKey:WAPNOHKVXSQRPX-SSDOTTSWSA-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:249.115
Molecular Formula:C16H16BNO
SMILES:[H][C@@]12CCN1BOC2(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C16H16BNO/c1-3-7-13(8-4-1)16(14-9-5-2-6-10-14)15-11-12-18(15)17-19-16/h1-10,15,17H,11-12H2/t15-/m0/s1
InChIKey:SAKPDONJCQOMHB-HNNXBMFYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:263.142
Molecular Formula:C17H18BNO
SMILES:[H][C@@]12CCCN1BOC2(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C17H18BNO/c1-3-8-14(9-4-1)17(15-10-5-2-6-11-15)16-12-7-13-19(16)18-20-17/h1-6,8-11,16,18H,7,12-13H2/t16-/m0/s1
InChIKey:NSAZIMJIRLGSEG-INIZCTEOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:277.169
Molecular Formula:C18H20BNO
SMILES:[H][C@@]12CCCN1B(C)OC2(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:311.185
Molecular Formula:C21H18BNO
SMILES:[H][C@@]12CC3=C(C=CC=C3)N1BOC2(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C21H18BNO/c1-3-10-17(11-4-1)21(18-12-5-2-6-13-18)20-15-16-9-7-8-14-19(16)23(20)22-24-21/h1-14,20,22H,15H2/t20-/m0/s1
InChIKey:UYRKHCYPJSYAGK-FQEVSTJZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:122.1644
Molecular Formula:C8H10O
SMILES:C[C@H](O)C1=CC=CC=C1
InChI:1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1
InChIKey:WAPNOHKVXSQRPX-ZETCQYMHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:317.232
Molecular Formula:C21H24BNO
SMILES:[H][C@]12C[C@]3([H])N(BOC3(C3=CC=CC=C3)C3=CC=CC=C3)[C@@]1([H])CCCC2
InChI:1S/C21H24BNO/c1-3-10-17(11-4-1)21(18-12-5-2-6-13-18)20-15-16-9-7-8-14-19(16)23(20)22-24-21/h1-6,10-13,16,19-20,22H,7-9,14-15H2/t16-,19-,20-/m0/s1
InChIKey:YLSBVOAKFURVKB-VDGAXYAQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:277.169
Molecular Formula:C18H20BNO
SMILES:[H][C@@]12CCCCN1BOC2(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C18H20BNO/c1-3-9-15(10-4-1)18(16-11-5-2-6-12-16)17-13-7-8-14-20(17)19-21-18/h1-6,9-12,17,19H,7-8,13-14H2/t17-/m0/s1
InChIKey:YRIXWELUJXAZRZ-KRWDZBQOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:325.211
Molecular Formula:C22H20BNO
SMILES:[H][C@@]12CC3=C(CN1BOC2(C1=CC=CC=C1)C1=CC=CC=C1)C=CC=C3
InChI:1S/C22H20BNO/c1-3-11-19(12-4-1)22(20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-24(21)23-25-22/h1-14,21,23H,15-16H2/t21-/m0/s1
InChIKey:LARYTFJFUSTJII-NRFANRHFSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:212.055
Molecular Formula:C12H13BN2O
SMILES:[H][C@]12COBN1CC1=C(C2)C2=C(N1)C=CC=C2
InChI:1S/C12H13BN2O/c1-2-4-11-9(3-1)10-5-8-7-16-13-15(8)6-12(10)14-11/h1-4,8,13-14H,5-7H2/t8-/m0/s1
InChIKey:DSYJKPZUODHHOR-QMMMGPOBSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:227.11
Molecular Formula:C14H18BNO
SMILES:[H][C@]12CCN3B(C)O[C@@](CC1)(C1=CC=CC=C1)[C@]23[H]
InChI:1S/C14H18BNO/c1-15-16-10-8-11-7-9-14(17-15,13(11)16)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3/t11-,13+,14+/m1/s1
InChIKey:STJLDLKNABFZLE-XBFCOCLRSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:146.1858
Molecular Formula:C10H10O
SMILES:O=C1CCCC2=C1C=CC=C2
InChI:1S/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2
InChIKey:XHLHPRDBBAGVEG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:148.2017
Molecular Formula:C10H12O
SMILES:O[C@@H]1CCCC2=C1C=CC=C2
InChI:1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10-11H,3,5,7H2/t10-/m1/s1
InChIKey:JAAJQSRLGAYGKZ-SNVBAGLBSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:148.2017
Molecular Formula:C10H12O
SMILES:O[C@H]1CCCC2=C1C=CC=C2
InChI:1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10-11H,3,5,7H2/t10-/m0/s1
InChIKey:JAAJQSRLGAYGKZ-JTQLQIEISA-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:13.835
Molecular Formula:BH3
SMILES:[H]B([H])[H]
InChI:1S/BH3/h1H3
InChIKey:UORVGPXVDQYIDP-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
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SMILES:Not Available
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InChIKey:Not Available
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Drug synonym:Not Available
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SMILES:Not Available
InChI:Not Available
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Drug synonym:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:101.1469
Molecular Formula:C5H11NO
SMILES:[H][C@@]1(CO)CCCN1
InChI:1S/C5H11NO/c7-4-5-2-1-3-6-5/h5-7H,1-4H2/t5-/m0/s1
InChIKey:HVVNJUAVDAZWCB-YFKPBYRVSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:232.173
Molecular Formula:C14H25BN2
SMILES:CCN(CC)B(N(CC)CC)C1=CC=CC=C1
InChI:1S/C14H25BN2/c1-5-16(6-2)15(17(7-3)8-4)14-12-10-9-11-13-14/h9-13H,5-8H2,1-4H3
InChIKey:OHKQEJDUCQUNJB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:187.046
Molecular Formula:C11H14BNO
SMILES:[H][C@@]12CCCN1B(OC2)C1=CC=CC=C1
InChI:1S/C11H14BNO/c1-2-5-10(6-3-1)12-13-8-4-7-11(13)9-14-12/h1-3,5-6,11H,4,7-9H2/t11-/m0/s1
InChIKey:CVETWPQQGSHSEB-NSHDSACASA-N
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Drug synonym:Not Available
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Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:265.989
Molecular Formula:C8H13BF6O2
SMILES:CCCCB(OCC(F)(F)F)OCC(F)(F)F
InChI:1S/C8H13BF6O2/c1-2-3-4-9(16-5-7(10,11)12)17-6-8(13,14)15/h2-6H2,1H3
InChIKey:PVQXCVKAXHNOOI-UHFFFAOYSA-N
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Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
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InChIKey:Not Available
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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:278.993
Molecular Formula:C17H20B2NO
SMILES:[BH3-][NH+]1BOC([C@@H]1C(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C17H23B2NO/c1-13(2)16-17(21-19-20(16)18,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16,19-20H,1-2,18H3/t16-/m0/s1
InChIKey:YMDZZCFXTQPXFQ-INIZCTEOSA-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:123.531
Molecular Formula:C4H10Zn
SMILES:CC[Zn]CC
InChI:1S/2C2H5.Zn/c2*1-2;/h2*1H2,2H3;
InChIKey:HQWPLXHWEZZGKY-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:175.035
Molecular Formula:C10H14BNO
SMILES:C[C@H]1[C@H](OBN1C)C1=CC=CC=C1
InChI:1S/C10H14BNO/c1-8-10(13-11-12(8)2)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3/t8-,10-/m0/s1
InChIKey:BTPYAQNOWKOIBB-WPRPVWTQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:85.941
Molecular Formula:C4H11BO
SMILES:[H]B([H])[H].C1CCOC1
InChI:1S/C4H8O.BH3/c1-2-4-5-3-1;/h1-4H2;1H3
InChIKey:RMCYTHFAWCWRFA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:36.461
Molecular Formula:ClH
SMILES:Cl[H]
InChI:1S/ClH/h1H
InChIKey:VEXZGXHMUGYJMC-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:310.4299
Molecular Formula:C21H26O2
SMILES:[H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC)C=C3CC[C@@]21[H]
InChI:1S/C21H26O2/c1-13(22)19-8-9-20-18-6-4-14-12-15(23-3)5-7-16(14)17(18)10-11-21(19,20)2/h5,7-8,12,17-18,20H,4,6,9-11H2,1-3H3/t17-,18-,20+,21-/m1/s1
InChIKey:PROYTQBBWWDEMQ-RMVXJAJNSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:312.4458
Molecular Formula:C21H28O2
SMILES:[H][C@@]12CC=C([C@@H](C)O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC)C=C3CC[C@@]21[H]
InChI:1S/C21H28O2/c1-13(22)19-8-9-20-18-6-4-14-12-15(23-3)5-7-16(14)17(18)10-11-21(19,20)2/h5,7-8,12-13,17-18,20,22H,4,6,9-11H2,1-3H3/t13-,17-,18-,20+,21-/m1/s1
InChIKey:XJVIXSSOJNQRPC-PDGIXKCNSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:75.969
Molecular Formula:C2H9BS
SMILES:B.CSC
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:277.169
Molecular Formula:C18H20BNO
SMILES:[H][C@]12CCCN1B(C)OC2(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: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:163.068
Molecular Formula:C10H18BN
SMILES:[H]B([H])[H].CCN(CC)C1=CC=CC=C1
InChI:1S/C10H15N.BH3/c1-3-11(4-2)10-8-6-5-7-9-10;/h5-9H,3-4H2,1-2H3;1H3
InChIKey:YPWBYWNNJVSNPQ-UHFFFAOYSA-N
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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:Not Available
Molecular Weight:177.094
Molecular Formula:C11H20BN
SMILES:[H]B([H])[H].CCN(C(C)C)C1=CC=CC=C1
InChI:1S/C11H17N.BH3/c1-4-12(10(2)3)11-8-6-5-7-9-11;/h5-10H,4H2,1-3H3;1H3
InChIKey:XYUIGBMTIMBDDQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:232.275
Molecular Formula:C14H16O3
SMILES:CC1(COCC2=CC=CC=C2)C(=O)CCC1=O
InChI:1S/C14H16O3/c1-14(12(15)7-8-13(14)16)10-17-9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKey:RKHOYPJHXBLHHS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:236.3068
Molecular Formula:C14H20O3
SMILES:CC1(COCC2=CC=CC=C2)[C@@H](O)CC[C@@H]1O
InChI:1S/C14H20O3/c1-14(12(15)7-8-13(14)16)10-17-9-11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-10H2,1H3/t12-,13-/m0/s1
InChIKey:IXXAEURHCDVHIN-STQMWFEESA-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:246.3016
Molecular Formula:C15H18O3
SMILES:CC1(COCC2=CC=CC=C2)C(=O)CCCC1=O
InChI:1S/C15H18O3/c1-15(13(16)8-5-9-14(15)17)11-18-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3
InChIKey:BJLAYGJXAQYMTK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:250.3334
Molecular Formula:C15H22O3
SMILES:CC1(COCC2=CC=CC=C2)[C@@H](O)CCC[C@@H]1O
InChI:1S/C15H22O3/c1-15(13(16)8-5-9-14(15)17)11-18-10-12-6-3-2-4-7-12/h2-4,6-7,13-14,16-17H,5,8-11H2,1H3/t13-,14-/m0/s1
InChIKey:NMIMEFCJYOYYTA-KBPBESRZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:250.3334
Molecular Formula:C15H22O3
SMILES:CC1(COCC2=CC=CC=C2)[C@H](O)CCC[C@H]1O
InChI:1S/C15H22O3/c1-15(13(16)8-5-9-14(15)17)11-18-10-12-6-3-2-4-7-12/h2-4,6-7,13-14,16-17H,5,8-11H2,1H3/t13-,14-/m1/s1
InChIKey:NMIMEFCJYOYYTA-ZIAGYGMSSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:254.3221
Molecular Formula:C14H22O4
SMILES:CC(C)(C)C(=O)OCC1(C)C(=O)CCCCC1=O
InChI:1S/C14H22O4/c1-13(2,3)12(17)18-9-14(4)10(15)7-5-6-8-11(14)16/h5-9H2,1-4H3
InChIKey:VELGTMZOWGFSKB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:258.3538
Molecular Formula:C14H26O4
SMILES:CC(C)(C)C(=O)OCC1(C)[C@@H](O)CCCC[C@@H]1O
InChI:1S/C14H26O4/c1-13(2,3)12(17)18-9-14(4)10(15)7-5-6-8-11(14)16/h10-11,15-16H,5-9H2,1-4H3/t10-,11-/m0/s1
InChIKey:BRVJGUANLSIALM-QWRGUYRKSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:298.3331
Molecular Formula:C18H18O4
SMILES:[H]C1=CC(=CC(=C1OC)C1=CC(=CC([H])=C1OC)C(C)=O)C(C)=O
InChI:1S/C18H18O4/c1-11(19)13-5-7-17(21-3)15(9-13)16-10-14(12(2)20)6-8-18(16)22-4/h5-10H,1-4H3
InChIKey:ZXTXHSLLTSDUFL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:302.3649
Molecular Formula:C18H22O4
SMILES:[H]C1=CC(=CC(=C1OC)C1=CC(=CC([H])=C1OC)[C@H](C)O)[C@H](C)O
InChI:1S/C18H22O4/c1-11(19)13-5-7-17(21-3)15(9-13)16-10-14(12(2)20)6-8-18(16)22-4/h5-12,19-20H,1-4H3/t11-,12-/m0/s1
InChIKey:NZAICMJOXWOVLS-RYUDHWBXSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:302.3649
Molecular Formula:C18H22O4
SMILES:[H]C1=CC(=CC(=C1OC)C1=CC(=CC([H])=C1OC)[C@H](C)O)[C@@H](C)O
InChI:1S/C18H22O4/c1-11(19)13-5-7-17(21-3)15(9-13)16-10-14(12(2)20)6-8-18(16)22-4/h5-12,19-20H,1-4H3/t11-,12+
InChIKey:NZAICMJOXWOVLS-TXEJJXNPSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:358.3851
Molecular Formula:C20H22O6
SMILES:COC1=CC(=CC(=C1OC)C1=CC(=CC(OC)=C1OC)C(C)=O)C(C)=O
InChI:1S/C20H22O6/c1-11(21)13-7-15(19(25-5)17(9-13)23-3)16-8-14(12(2)22)10-18(24-4)20(16)26-6/h7-10H,1-6H3
InChIKey:UFABOERRPFSOJD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:362.4168
Molecular Formula:C20H26O6
SMILES:COC1=CC(=CC(=C1OC)C1=CC(=CC(OC)=C1OC)[C@H](C)O)[C@H](C)O
InChI:1S/C20H26O6/c1-11(21)13-7-15(19(25-5)17(9-13)23-3)16-8-14(12(2)22)10-18(24-4)20(16)26-6/h7-12,21-22H,1-6H3/t11-,12-/m0/s1
InChIKey:LIHAGRJHIZSBAR-RYUDHWBXSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:362.4168
Molecular Formula:C20H26O6
SMILES:COC1=CC(=CC(=C1OC)C1=CC(=CC(OC)=C1OC)[C@H](C)O)[C@@H](C)O
InChI:1S/C20H26O6/c1-11(21)13-7-15(19(25-5)17(9-13)23-3)16-8-14(12(2)22)10-18(24-4)20(16)26-6/h7-12,21-22H,1-6H3/t11-,12+
InChIKey:LIHAGRJHIZSBAR-TXEJJXNPSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:270.105
Molecular Formula:C14H14FeO2
SMILES:[Fe].CC(=O)[C]1[CH][CH][CH][CH]1.CC(=O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C7H12O.Fe/c2*1-6(8)7-4-2-3-5-7;/h2*7H,2-5H2,1H3;
InChIKey:KSGXANJLHYDMHT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:274.137
Molecular Formula:C14H18FeO2
SMILES:[Fe].C[C@@H](O)[C]1[CH][CH][CH][CH]1.C[C@@H](O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C7H14O.Fe/c2*1-6(8)7-4-2-3-5-7;/h2*6-8H,2-5H2,1H3;/t2*6-;/m11./s1
InChIKey:WKHXNWAQXMFRAR-GOPSZHOCSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:298.158
Molecular Formula:C16H18FeO2
SMILES:[Fe].CCC(=O)[C]1[CH][CH][CH][CH]1.CCC(=O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C8H14O.Fe/c2*1-2-8(9)7-5-3-4-6-7;/h2*7H,2-6H2,1H3;
InChIKey:ZSRGCOGMFHQPGY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:302.19
Molecular Formula:C16H22FeO2
SMILES:[Fe].CC[C@@H](O)[C]1[CH][CH][CH][CH]1.CC[C@@H](O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C8H16O.Fe/c2*1-2-8(9)7-5-3-4-6-7;/h2*7-9H,2-6H2,1H3;/t2*8-;/m11./s1
InChIKey:STESOANJLIRBSP-GGTCEIRZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:326.211
Molecular Formula:C18H22FeO2
SMILES:[Fe].CC(C)C(=O)[C]1[CH][CH][CH][CH]1.CC(C)C(=O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C9H16O.Fe/c2*1-7(2)9(10)8-5-3-4-6-8;/h2*7-8H,3-6H2,1-2H3;
InChIKey:PDTVGEVHYSJZEU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:330.243
Molecular Formula:C18H26FeO2
SMILES:[Fe].CC(C)[C@@H](O)[C]1[CH][CH][CH][CH]1.CC(C)[C@@H](O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C9H18O.Fe/c2*1-7(2)9(10)8-5-3-4-6-8;/h2*7-10H,3-6H2,1-2H3;/t2*9-;/m11./s1
InChIKey:NBMAGYDLEASYFT-GRDVFPNISA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:406.339
Molecular Formula:C24H30FeO2
SMILES:[Fe].O=C([C]1[CH][CH][CH][CH]1)C1CCCCC1.O=C([C]1[CH][CH][CH][CH]1)C1CCCCC1
InChI:1S/2C12H20O.Fe/c2*13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;/h2*10-11H,1-9H2;
InChIKey:JBZKHDBVVCRITO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:410.371
Molecular Formula:C24H34FeO2
SMILES:[Fe].O[C@@H]([C]1[CH][CH][CH][CH]1)C1CCCCC1.O[C@@H]([C]1[CH][CH][CH][CH]1)C1CCCCC1
InChI:1S/2C12H22O.Fe/c2*13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;/h2*10-13H,1-9H2;/t2*12-;/m11./s1
InChIKey:FJLMOCSBRJKGLX-IUWNWRFPSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:354.264
Molecular Formula:C20H26FeO2
SMILES:[Fe].CC(C)(C)C(=O)[C]1[CH][CH][CH][CH]1.CC(C)(C)C(=O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C10H18O.Fe/c2*1-10(2,3)9(11)8-6-4-5-7-8;/h2*8H,4-7H2,1-3H3;
InChIKey:PDAAWWYLBRWPCZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:358.296
Molecular Formula:C20H30FeO2
SMILES:[Fe].CC(C)(C)[C@@H](O)[C]1[CH][CH][CH][CH]1.CC(C)(C)[C@@H](O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C10H20O.Fe/c2*1-10(2,3)9(11)8-6-4-5-7-8;/h2*8-9,11H,4-7H2,1-3H3;/t2*9-;/m00./s1
InChIKey:CSSWQYTZTRYCGH-NAWJVIAPSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:394.244
Molecular Formula:C24H18FeO2
SMILES:[Fe].O=C([C]1[CH][CH][CH][CH]1)C1=CC=CC=C1.O=C([C]1[CH][CH][CH][CH]1)C1=CC=CC=C1
InChI:1S/2C12H14O.Fe/c2*13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;/h2*1-3,6-7,11H,4-5,8-9H2;
InChIKey:KBIMIPBDXSSJMN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:398.275
Molecular Formula:C24H22FeO2
SMILES:[Fe].O[C@@H]([C]1[CH][CH][CH][CH]1)C1=CC=CC=C1.O[C@@H]([C]1[CH][CH][CH][CH]1)C1=CC=CC=C1
InChI:1S/2C12H16O.Fe/c2*13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;/h2*1-3,6-7,11-13H,4-5,8-9H2;/t2*12-;/m11./s1
InChIKey:NEWKHSCTNFPWQO-IUWNWRFPSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:422.297
Molecular Formula:C26H22FeO2
SMILES:[Fe].CC1=CC=CC=C1C(=O)[C]1[CH][CH][CH][CH]1.CC1=C(C=CC=C1)C(=O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C13H16O.Fe/c2*1-10-6-2-5-9-12(10)13(14)11-7-3-4-8-11;/h2*2,5-6,9,11H,3-4,7-8H2,1H3;
InChIKey:YUZNIYIKVKCJRZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:426.328
Molecular Formula:C26H26FeO2
SMILES:[Fe].CC1=CC=CC=C1[C@@H](O)[C]1[CH][CH][CH][CH]1.CC1=C(C=CC=C1)[C@@H](O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C13H18O.Fe/c2*1-10-6-2-5-9-12(10)13(14)11-7-3-4-8-11;/h2*2,5-6,9,11,13-14H,3-4,7-8H2,1H3;/t2*13-;/m00./s1
InChIKey:FFIWZBMCWKUBEE-DHHADUQMSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:414.23
Molecular Formula:C20H22FeO6
SMILES:[Fe].COC(=O)CCC(=O)[C]1[CH][CH][CH][CH]1.COC(=O)CCC(=O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C10H16O3.Fe/c2*1-13-10(12)7-6-9(11)8-4-2-3-5-8;/h2*8H,2-7H2,1H3;
InChIKey:NWMUNWJIIKHBIW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:418.262
Molecular Formula:C20H26FeO6
SMILES:[Fe].COC(=O)CC[C@@H](O)[C]1[CH][CH][CH][CH]1.COC(=O)CC[C@@H](O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C10H18O3.Fe/c2*1-13-10(12)7-6-9(11)8-4-2-3-5-8;/h2*8-9,11H,2-7H2,1H3;/t2*9-;/m11./s1
InChIKey:SZABBXPZHMZMDC-GRDVFPNISA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:430.224
Molecular Formula:C24H16F2FeO2
SMILES:[Fe].FC1=CC=C(C=C1)C(=O)[C]1[CH][CH][CH][CH]1.FC1=CC=C(C=C1)C(=O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C12H13FO.Fe/c2*13-11-7-5-10(6-8-11)12(14)9-3-1-2-4-9;/h2*5-9H,1-4H2;
InChIKey:SXBAPSJBVWSRHO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:434.256
Molecular Formula:C24H20F2FeO2
SMILES:[Fe].O[C@@H]([C]1[CH][CH][CH][CH]1)C1=CC=C(F)C=C1.O[C@@H]([C]1[CH][CH][CH][CH]1)C1=CC=C(F)C=C1
InChI:1S/2C12H15FO.Fe/c2*13-11-7-5-10(6-8-11)12(14)9-3-1-2-4-9;/h2*5-9,12,14H,1-4H2;/t2*12-;/m00./s1
InChIKey:AAPYBRSJJYOMHF-NMFAMCKASA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:454.295
Molecular Formula:C26H22FeO4
SMILES:[Fe].COC1=CC=C(C=C1)C(=O)[C]1[CH][CH][CH][CH]1.COC1=CC=C(C=C1)C(=O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C13H16O2.Fe/c2*1-15-12-8-6-11(7-9-12)13(14)10-4-2-3-5-10;/h2*6-10H,2-5H2,1H3;
InChIKey:DDTIONGLHUCYTM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:458.327
Molecular Formula:C26H26FeO4
SMILES:[Fe].COC1=CC=C(C=C1)[C@@H](O)[C]1[CH][CH][CH][CH]1.COC1=CC=C(C=C1)[C@@H](O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C13H18O2.Fe/c2*1-15-12-8-6-11(7-9-12)13(14)10-4-2-3-5-10;/h2*6-10,13-14H,2-5H2,1H3;/t2*13-;/m00./s1
InChIKey:BASIVCLLAFAPNZ-DHHADUQMSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:315.33
Molecular Formula:C14H14O2Ru
SMILES:[Ru].CC(=O)[C]1[CH][CH][CH][CH]1.CC(=O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C7H12O.Ru.6H/c2*1-6(8)7-4-2-3-5-7;;;;;;;/h2*7H,2-5H2,1H3;;;;;;;
InChIKey:GQJUJAVJPMQXMN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:319.36
Molecular Formula:C14H18O2Ru
SMILES:[Ru].C[C@@H](O)[C]1[CH][CH][CH][CH]1.C[C@@H](O)[C]1[CH][CH][CH][CH]1
InChI:1S/2C7H14O.Ru.6H/c2*1-6(8)7-4-2-3-5-7;;;;;;;/h2*6-8H,2-5H2,1H3;;;;;;;/t2*6-;;;;;;;/m11......./s1
InChIKey:QGXSMOHXDDEYBK-GLFKECAFSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:439.47
Molecular Formula:C24H18O2Ru
SMILES:[Ru].O=C([C]1[CH][CH][CH][CH]1)C1=CC=CC=C1.O=C([C]1[CH][CH][CH][CH]1)C1=CC=CC=C1
InChI:1S/2C12H14O.Ru.6H/c2*13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;;;;;;;/h2*1-3,6-7,11H,4-5,8-9H2;;;;;;;
InChIKey:UWEVAHHCLOAADT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:443.5
Molecular Formula:C24H22O2Ru
SMILES:[Ru].O[C@@H]([C]1[CH][CH][CH][CH]1)C1=CC=CC=C1.O[C@@H]([C]1[CH][CH][CH][CH]1)C1=CC=CC=C1
InChI:1S/2C12H16O.Ru.6H/c2*13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;;;;;;;/h2*1-3,6-7,11-13H,4-5,8-9H2;;;;;;;/t2*12-;;;;;;;/m11......./s1
InChIKey:ICSNWYHOCKBULE-NCGZURTQSA-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:71.121
Molecular Formula:C4H9N
SMILES:CN=C(C)C
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:73.1368
Molecular Formula:C4H11N
SMILES:CNC(C)C
InChI:1S/C4H11N/c1-4(2)5-3/h4-5H,1-3H3
InChIKey:XHFGWHUWQXTGAT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:92.1384
Molecular Formula:C7H8
SMILES:CC1=CC=CC=C1
InChI:1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChIKey:YXFVVABEGXRONW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:99.1741
Molecular Formula:C6H13N
SMILES:C\N=C(/C)C(C)C
InChI:1S/C6H13N/c1-5(2)6(3)7-4/h5H,1-4H3/b7-6+
InChIKey:ZTNVYCIKQPQLIP-VOTSOKGWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:101.19
Molecular Formula:C6H15N
SMILES:CNC(C)C(C)C
InChI:1S/C6H15N/c1-5(2)6(3)7-4/h5-7H,1-4H3
InChIKey:LJLWVVCWBURGCC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:133.1903
Molecular Formula:C9H11N
SMILES:[CH3:9]\[N:10]=[C:7](/[CH3:8])[C:5]1=[CH:6][CH:1]=[CH:2][CH:3]=[CH:4]1
InChI:1S/C9H11N/c1-8(10-2)9-6-4-3-5-7-9/h3-7H,1-2H3/b10-8+
InChIKey:KDUZUMYJQDSBRY-CSKARUKUSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:135.2062
Molecular Formula:C9H13N
SMILES:CNC(C)C1=CC=CC=C1
InChI:1S/C9H13N/c1-8(10-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3
InChIKey:RCSSHZGQHHEHPZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:97.1582
Molecular Formula:C6H11N
SMILES:CC1=NCCCC1
InChI:1S/C6H11N/c1-6-4-2-3-5-7-6/h2-5H2,1H3
InChIKey:BJGMTCROJYGHSX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:99.1741
Molecular Formula:C6H13N
SMILES:CC1CCCCN1
InChI:1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3
InChIKey:NNWUEBIEOFQMSS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:277.3157
Molecular Formula:C15H19NO4
SMILES:CCOC(=O)C1=CC(=CC=C1O)C(=O)\C=N\C(C)(C)C
InChI:1S/C15H19NO4/c1-5-20-14(19)11-8-10(6-7-12(11)17)13(18)9-16-15(2,3)4/h6-9,17H,5H2,1-4H3/b16-9+
InChIKey:KAWDVMQYMISCNT-CXUHLZMHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:239.3107
Molecular Formula:C13H21NO3
SMILES:CC(C)(C)NC[C@@H](O)C1=CC=C(O)C(CO)=C1
InChI:1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m1/s1
InChIKey:NDAUXUAQIAJITI-GFCCVEGCSA-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: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:274.3133
Molecular Formula:C19H14O2
SMILES:[CH3:21][C:16]1=[CH:15][C:14]2=[C:19]([C:18]([CH3:20])=[CH:17]1)[C:6]1=[C:5]3[CH:3]=[CH:2][CH:1]=[CH:4][C:10]3=[CH:9][CH:8]=[C:7]1[C:11](=[O:12])[O:13]2
InChI:1S/C19H14O2/c1-11-9-12(2)17-16(10-11)21-19(20)15-8-7-13-5-3-4-6-14(13)18(15)17/h3-10H,1-2H3
InChIKey:WNACBTKCPVDYFL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:278.345
Molecular Formula:C19H18O2
SMILES:[CH3:21][C:16]1=[CH:15][C:14]([OH:13])=[C:19]([C:18]([CH3:20])=[CH:17]1)[C:6]1=[C:5]2[CH:3]=[CH:2][CH:1]=[CH:4][C:10]2=[CH:9][CH:8]=[C:7]1[CH2:11][OH:12]
InChI:1S/C19H18O2/c1-12-9-13(2)18(17(21)10-12)19-15(11-20)8-7-14-5-3-4-6-16(14)19/h3-10,20-21H,11H2,1-2H3
InChIKey:XTKBHDJXIYPMMV-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:26.0174
Molecular Formula:CHN
SMILES:[C-:1]#[N:2]
InChI:1S/CN/c1-2/q-1
InChIKey:XFXPMWWXUTWYJX-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: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:66.1011
Molecular Formula:C5H6
SMILES:C1C=CC=C1
InChI:1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2
InChIKey:ZSWFCLXCOIISFI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:96.1271
Molecular Formula:C6H8O
SMILES:O=CC1=CCCC1
InChI:1S/C6H8O/c7-5-6-3-1-2-4-6/h3,5H,1-2,4H2
InChIKey:RALDHUZFXJKFQB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:162.2283
Molecular Formula:C11H14O
SMILES:[H][C@]12C[C@]([H])(C=C1)[C@@]1(CCC[C@]21[H])C=O
InChI:1S/C11H14O/c12-7-11-5-1-2-10(11)8-3-4-9(11)6-8/h3-4,7-10H,1-2,5-6H2/t8-,9+,10-,11-/m1/s1
InChIKey:QLFBZOCAOIRQEZ-LMLFDSFASA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:581.572
Molecular Formula:C35H40BNO4S
SMILES:CC1=CC=C(C=C1)S([O-])(=O)=O.[H][C@@]12CCC[N@+]1([H])B(OC2(C1=CC(C)=CC(C)=C1)C1=CC(C)=CC(C)=C1)C1=CC=CC=C1C
InChI:1S/C28H32BNO.C7H8O3S/c1-19-13-20(2)16-24(15-19)28(25-17-21(3)14-22(4)18-25)27-11-8-12-30(27)29(31-28)26-10-7-6-9-23(26)5;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3;2-5H,1H3,(H,8,9,10)/t27-;/m0./s1
InChIKey:GRWJZWJDFBRHOO-YCBFMBTMSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:278.2849
Molecular Formula:C18H15OP
SMILES:O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
InChI:1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKey:FIQMHBFVRAXMOP-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: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: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:690.525
Molecular Formula:C30H33BF6N2O5S2
SMILES:FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.[H][C@@]12CCC[N@+]1([H])B(OC2(C1=CC(C)=CC(C)=C1)C1=CC(C)=CC(C)=C1)C1=C(C)C=CC=C1
InChI:1S/C28H32BNO.C2F6NO4S2/c1-19-13-20(2)16-24(15-19)28(25-17-21(3)14-22(4)18-25)27-11-8-12-30(27)29(31-28)26-10-7-6-9-23(26)5;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3;/q;-1/p+1/t27-;/m0./s1
InChIKey:GKXYNHXLLJVETL-YCBFMBTMSA-O
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Compound Information
Drug synonym:Not Available
Molecular Weight:120.1485
Molecular Formula:C8H8O
SMILES:[H]C(=O)C1=CC=CC=C1C
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:136.1479
Molecular Formula:C8H8O2
SMILES:[H]C(=O)C1=CC=C(OC)C=C1
InChI:1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
InChIKey:ZRSNZINYAWTAHE-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:131.1314
Molecular Formula:C8H5NO
SMILES:O=CC1=CC=C(C=C1)C#N
InChI:1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H
InChIKey:WZWIQYMTQZCSKI-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:114.1855
Molecular Formula:C7H14O
SMILES:CCCCCCC=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:112.1696
Molecular Formula:C7H12O
SMILES:O=CC1CCCCC1
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:86.1323
Molecular Formula:C5H10O
SMILES:CC(C)(C)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:355.3596
Molecular Formula:C20H18FNO4
SMILES:Fc1ccc(cc1)C(=O)CCCC(=O)N1[C@H](COC1=O)c1ccccc1
InChI:1S/C20H18FNO4/c21-16-11-9-15(10-12-16)18(23)7-4-8-19(24)22-17(13-26-20(22)25)14-5-2-1-3-6-14/h1-3,5-6,9-12,17H,4,7-8,13H2/t17-/m1/s1
InChIKey:XXSSRSVXDNUAQX-QGZVFWFLSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:357.3755
Molecular Formula:C20H20FNO4
SMILES:O[C@@H](CCCC(=O)N1[C@H](COC1=O)c1ccccc1)c1ccc(F)cc1
InChI:1S/C20H20FNO4/c21-16-11-9-15(10-12-16)18(23)7-4-8-19(24)22-17(13-26-20(22)25)14-5-2-1-3-6-14/h1-3,5-6,9-12,17-18,23H,4,7-8,13H2/t17-,18+/m1/s1
InChIKey:AVAZNWOHQJYCEL-MSOLQXFVSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:37.833
Molecular Formula:BH4Na
SMILES:[Na+].[H][B-]([H])([H])[H]
InChI:1S/BH4.Na/h1H4;/q-1;+1
InChIKey:YOQDYZUWIQVZSF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:149.2328
Molecular Formula:C10H15N
SMILES:CCN(CC)C1=CC=CC=C1
InChI:1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKey:GGSUCNLOZRCGPQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:126.132
Molecular Formula:C2H6O4S
SMILES:COS(=O)(=O)OC
InChI:1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3
InChIKey:VAYGXNSJCAHWJZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:42.394
Molecular Formula:ClLi
SMILES:[Li+].[Cl-]
InChI:1S/ClH.Li/h1H;/q;+1/p-1
InChIKey:KWGKDLIKAYFUFQ-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:432.5082
Molecular Formula:C27H28O5
SMILES:COCc1cccc(CC(=O)\C=C\[C@H]2[C@@H](C[C@@H]3CC(=O)C[C@H]23)OC(=O)c2ccccc2)c1
InChI:1S/C27H28O5/c1-31-17-19-7-5-6-18(12-19)13-22(28)10-11-24-25-16-23(29)14-21(25)15-26(24)32-27(30)20-8-3-2-4-9-20/h2-12,21,24-26H,13-17H2,1H3/b11-10+/t21-,24+,25-,26+/m0/s1
InChIKey:ZTUXRMWNQOUZNE-UPPPFQKLSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:434.5241
Molecular Formula:C27H30O5
SMILES:COCc1cccc(C[C@H](O)\C=C\[C@H]2[C@@H](C[C@@H]3CC(=O)C[C@H]23)OC(=O)c2ccccc2)c1
InChI:1S/C27H30O5/c1-31-17-19-7-5-6-18(12-19)13-22(28)10-11-24-25-16-23(29)14-21(25)15-26(24)32-27(30)20-8-3-2-4-9-20/h2-12,21-22,24-26,28H,13-17H2,1H3/b11-10+/t21-,22+,24+,25-,26+/m0/s1
InChIKey:XNUPVKOBNMTWCB-PCTLLHDVSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:434.5241
Molecular Formula:C27H30O5
SMILES:COCc1cccc(C[C@@H](O)\C=C\[C@H]2[C@@H](C[C@@H]3CC(=O)C[C@H]23)OC(=O)c2ccccc2)c1
InChI:1S/C27H30O5/c1-31-17-19-7-5-6-18(12-19)13-22(28)10-11-24-25-16-23(29)14-21(25)15-26(24)32-27(30)20-8-3-2-4-9-20/h2-12,21-22,24-26,28H,13-17H2,1H3/b11-10+/t21-,22-,24+,25-,26+/m0/s1
InChIKey:XNUPVKOBNMTWCB-WGYHOMMQSA-N
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Compound Information
Drug synonym:benzenol, carbolic acid, hydroxybenzene, phenylic acid
Molecular Weight:94.1112
Molecular Formula:C6H6O
SMILES:[H]C1=CC=C(O)C=C1
InChI:1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKey:ISWSIDIOOBJBQZ-UHFFFAOYSA-N
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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:260.4143
Molecular Formula:C18H28O
SMILES:CCCCCCCCCCCC(=O)C1=CC=CC=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:262.4302
Molecular Formula:C18H30O
SMILES:CCCCCCCCCCC[C@H](O)c1ccccc1
InChI:1S/C18H30O/c1-2-3-4-5-6-7-8-9-13-16-18(19)17-14-11-10-12-15-17/h10-12,14-15,18-19H,2-9,13,16H2,1H3/t18-/m0/s1
InChIKey:DTXGFKMOQIMZIS-SFHVURJKSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:262.4302
Molecular Formula:C18H30O
SMILES:CCCCCCCCCCC[C@@H](O)c1ccccc1
InChI:1S/C18H30O/c1-2-3-4-5-6-7-8-9-13-16-18(19)17-14-11-10-12-15-17/h10-12,14-15,18-19H,2-9,13,16H2,1H3/t18-/m1/s1
InChIKey:DTXGFKMOQIMZIS-GOSISDBHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:274.4409
Molecular Formula:C19H30O
SMILES:CCCCCCCCCCCCC(=O)C1=CC=CC=C1
InChI:1S/C19H30O/c1-2-3-4-5-6-7-8-9-10-14-17-19(20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKey:ZZNDQCACFUJAKJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:276.4568
Molecular Formula:C19H32O
SMILES:CCCCCCCCCCCC[C@H](O)c1ccccc1
InChI:1S/C19H32O/c1-2-3-4-5-6-7-8-9-10-14-17-19(20)18-15-12-11-13-16-18/h11-13,15-16,19-20H,2-10,14,17H2,1H3/t19-/m0/s1
InChIKey:PSKDDNIJZBIJHR-IBGZPJMESA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:276.4568
Molecular Formula:C19H32O
SMILES:CCCCCCCCCCCC[C@@H](O)c1ccccc1
InChI:1S/C19H32O/c1-2-3-4-5-6-7-8-9-10-14-17-19(20)18-15-12-11-13-16-18/h11-13,15-16,19-20H,2-10,14,17H2,1H3/t19-/m1/s1
InChIKey:PSKDDNIJZBIJHR-LJQANCHMSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:288.4675
Molecular Formula:C20H32O
SMILES:CCCCCCCCCCCCCC(=O)C1=CC=CC=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:290.4834
Molecular Formula:C20H34O
SMILES:CCCCCCCCCCCCC[C@H](O)c1ccccc1
InChI:1S/C20H34O/c1-2-3-4-5-6-7-8-9-10-11-15-18-20(21)19-16-13-12-14-17-19/h12-14,16-17,20-21H,2-11,15,18H2,1H3/t20-/m0/s1
InChIKey:AEVLTPGKSSZINH-FQEVSTJZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:290.4834
Molecular Formula:C20H34O
SMILES:CCCCCCCCCCCCC[C@@H](O)c1ccccc1
InChI:1S/C20H34O/c1-2-3-4-5-6-7-8-9-10-11-15-18-20(21)19-16-13-12-14-17-19/h12-14,16-17,20-21H,2-11,15,18H2,1H3/t20-/m1/s1
InChIKey:AEVLTPGKSSZINH-HXUWFJFHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:302.4941
Molecular Formula:C21H34O
SMILES:CCCCCCCCCCCCCCC(=O)c1ccccc1
InChI:1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22)20-17-14-13-15-18-20/h13-15,17-18H,2-12,16,19H2,1H3
InChIKey:SDNCECLJQYEDRK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:304.5099
Molecular Formula:C21H36O
SMILES:CCCCCCCCCCCCCC[C@H](O)c1ccccc1
InChI:1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22)20-17-14-13-15-18-20/h13-15,17-18,21-22H,2-12,16,19H2,1H3/t21-/m0/s1
InChIKey:PJPWREUFKLTREV-NRFANRHFSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:304.5099
Molecular Formula:C21H36O
SMILES:CCCCCCCCCCCCCC[C@@H](O)c1ccccc1
InChI:1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-21(22)20-17-14-13-15-18-20/h13-15,17-18,21-22H,2-12,16,19H2,1H3/t21-/m1/s1
InChIKey:PJPWREUFKLTREV-OAQYLSRUSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:316.5206
Molecular Formula:C22H36O
SMILES:CCCCCCCCCCCCCCCC(=O)c1ccccc1
InChI:1S/C22H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(23)21-18-15-14-16-19-21/h14-16,18-19H,2-13,17,20H2,1H3
InChIKey:IIOLAWJMOGLOIB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:318.5365
Molecular Formula:C22H38O
SMILES:CCCCCCCCCCCCCCC[C@H](O)c1ccccc1
InChI:1S/C22H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(23)21-18-15-14-16-19-21/h14-16,18-19,22-23H,2-13,17,20H2,1H3/t22-/m0/s1
InChIKey:DYVZWVFBXNGQEC-QFIPXVFZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:318.5365
Molecular Formula:C22H38O
SMILES:CCCCCCCCCCCCCCC[C@@H](O)c1ccccc1
InChI:1S/C22H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(23)21-18-15-14-16-19-21/h14-16,18-19,22-23H,2-13,17,20H2,1H3/t22-/m1/s1
InChIKey:DYVZWVFBXNGQEC-JOCHJYFZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:358.6004
Molecular Formula:C25H42O
SMILES:CCCCCCCCCCCCCCCCCCC(=O)c1ccccc1
InChI:1S/C25H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25(26)24-21-18-17-19-22-24/h17-19,21-22H,2-16,20,23H2,1H3
InChIKey:WTWRNRBSHQDWMY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:360.6163
Molecular Formula:C25H44O
SMILES:CCCCCCCCCCCCCCCCCC[C@H](O)c1ccccc1
InChI:1S/C25H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25(26)24-21-18-17-19-22-24/h17-19,21-22,25-26H,2-16,20,23H2,1H3/t25-/m0/s1
InChIKey:GGAJTVQLYUDYRD-VWLOTQADSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:360.6163
Molecular Formula:C25H44O
SMILES:CCCCCCCCCCCCCCCCCC[C@@H](O)c1ccccc1
InChI:1S/C25H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-25(26)24-21-18-17-19-22-24/h17-19,21-22,25-26H,2-16,20,23H2,1H3/t25-/m1/s1
InChIKey:GGAJTVQLYUDYRD-RUZDIDTESA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:372.627
Molecular Formula:C26H44O
SMILES:CCCCCCCCCCCCCCCCCCCC(=O)c1ccccc1
InChI:1S/C26H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-26(27)25-22-19-18-20-23-25/h18-20,22-23H,2-17,21,24H2,1H3
InChIKey:ARPGYWDTCNVFIR-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:374.6428
Molecular Formula:C26H46O
SMILES:CCCCCCCCCCCCCCCCCCC[C@H](O)c1ccccc1
InChI:1S/C26H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-26(27)25-22-19-18-20-23-25/h18-20,22-23,26-27H,2-17,21,24H2,1H3/t26-/m0/s1
InChIKey:OPDCMCRZKBEGDC-SANMLTNESA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:374.6428
Molecular Formula:C26H46O
SMILES:CCCCCCCCCCCCCCCCCCC[C@@H](O)c1ccccc1
InChI:1S/C26H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-26(27)25-22-19-18-20-23-25/h18-20,22-23,26-27H,2-17,21,24H2,1H3/t26-/m1/s1
InChIKey:OPDCMCRZKBEGDC-AREMUKBSSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:242.3544
Molecular Formula:C14H26O3
SMILES:CCCCCCCCCCC(=O)CC(=O)OC
InChI:1S/C14H26O3/c1-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17-2/h3-12H2,1-2H3
InChIKey:MGQBBYDQFRXTMY-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:244.3703
Molecular Formula:C14H28O3
SMILES:CCCCCCCCCC[C@@H](O)CC(=O)OC
InChI:1S/C14H28O3/c1-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17-2/h13,15H,3-12H2,1-2H3/t13-/m1/s1
InChIKey:MBIWBGYNTOAAKH-CYBMUJFWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:244.3703
Molecular Formula:C14H28O3
SMILES:CCCCCCCCCC[C@H](O)CC(=O)OC
InChI:1S/C14H28O3/c1-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17-2/h13,15H,3-12H2,1-2H3/t13-/m0/s1
InChIKey:MBIWBGYNTOAAKH-ZDUSSCGKSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:270.4076
Molecular Formula:C16H30O3
SMILES:CCCCCCCCCCCCC(=O)CC(=O)OC
InChI:1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19-2/h3-14H2,1-2H3
InChIKey:CFDZNJRIILJIAU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:272.4235
Molecular Formula:C16H32O3
SMILES:CCCCCCCCCCCC[C@@H](O)CC(=O)OC
InChI:1S/C16H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19-2/h15,17H,3-14H2,1-2H3/t15-/m1/s1
InChIKey:CYLYTGDXNHUARG-OAHLLOKOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:272.4235
Molecular Formula:C16H32O3
SMILES:CCCCCCCCCCCC[C@H](O)CC(=O)OC
InChI:1S/C16H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19-2/h15,17H,3-14H2,1-2H3/t15-/m0/s1
InChIKey:CYLYTGDXNHUARG-HNNXBMFYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:298.4608
Molecular Formula:C18H34O3
SMILES:CCCCCCCCCCCCCCC(=O)CC(=O)OC
InChI:1S/C18H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21-2/h3-16H2,1-2H3
InChIKey:BBOBPQAONAMWMU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:300.4766
Molecular Formula:C18H36O3
SMILES:CCCCCCCCCCCCCC[C@@H](O)CC(=O)OC
InChI:1S/C18H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21-2/h17,19H,3-16H2,1-2H3/t17-/m1/s1
InChIKey:OJTSKRLQHYPZAM-QGZVFWFLSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:300.4766
Molecular Formula:C18H36O3
SMILES:CCCCCCCCCCCCCC[C@H](O)CC(=O)OC
InChI:1S/C18H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21-2/h17,19H,3-16H2,1-2H3/t17-/m0/s1
InChIKey:OJTSKRLQHYPZAM-KRWDZBQOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:326.5139
Molecular Formula:C20H38O3
SMILES:CCCCCCCCCCCCCCCCC(=O)CC(=O)OC
InChI:1S/C20H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23-2/h3-18H2,1-2H3
InChIKey:KQBOCKGRSVWTAU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:328.5298
Molecular Formula:C20H40O3
SMILES:CCCCCCCCCCCCCCCC[C@@H](O)CC(=O)OC
InChI:1S/C20H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23-2/h19,21H,3-18H2,1-2H3/t19-/m1/s1
InChIKey:QWGVQGWBRXYGMD-LJQANCHMSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:328.5298
Molecular Formula:C20H40O3
SMILES:CCCCCCCCCCCCCCCC[C@H](O)CC(=O)OC
InChI:1S/C20H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23-2/h19,21H,3-18H2,1-2H3/t19-/m0/s1
InChIKey:QWGVQGWBRXYGMD-IBGZPJMESA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:316.353
Molecular Formula:C14H21O4PS
SMILES:CCOP(=O)(OCC)SCCCC(=O)c1ccccc1
InChI:1S/C14H21O4PS/c1-3-17-19(16,18-4-2)20-12-8-11-14(15)13-9-6-5-7-10-13/h5-7,9-10H,3-4,8,11-12H2,1-2H3
InChIKey:DNDQACAJHKKMAC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:318.369
Molecular Formula:C14H23O4PS
SMILES:CCOP(=O)(OCC)SCCC[C@@H](O)c1ccccc1
InChI:1S/C14H23O4PS/c1-3-17-19(16,18-4-2)20-12-8-11-14(15)13-9-6-5-7-10-13/h5-7,9-10,14-15H,3-4,8,11-12H2,1-2H3/t14-/m1/s1
InChIKey:PLIRGGNUGQUUMB-CQSZACIVSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:318.369
Molecular Formula:C14H23O4PS
SMILES:CCOP(=O)(OCC)SCCC[C@H](O)c1ccccc1
InChI:1S/C14H23O4PS/c1-3-17-19(16,18-4-2)20-12-8-11-14(15)13-9-6-5-7-10-13/h5-7,9-10,14-15H,3-4,8,11-12H2,1-2H3/t14-/m0/s1
InChIKey:PLIRGGNUGQUUMB-AWEZNQCLSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:330.379
Molecular Formula:C15H23O4PS
SMILES:CCOP(=O)(OCC)SCCCC(=O)c1ccc(C)cc1
InChI:1S/C15H23O4PS/c1-4-18-20(17,19-5-2)21-12-6-7-15(16)14-10-8-13(3)9-11-14/h8-11H,4-7,12H2,1-3H3
InChIKey:QADXDTWDKIOTPU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:332.395
Molecular Formula:C15H25O4PS
SMILES:CCOP(=O)(OCC)SCCC[C@@H](O)c1ccc(C)cc1
InChI:1S/C15H25O4PS/c1-4-18-20(17,19-5-2)21-12-6-7-15(16)14-10-8-13(3)9-11-14/h8-11,15-16H,4-7,12H2,1-3H3/t15-/m1/s1
InChIKey:PVEFHDHQZIJETO-OAHLLOKOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:332.395
Molecular Formula:C15H25O4PS
SMILES:CCOP(=O)(OCC)SCCC[C@H](O)c1ccc(C)cc1
InChI:1S/C15H25O4PS/c1-4-18-20(17,19-5-2)21-12-6-7-15(16)14-10-8-13(3)9-11-14/h8-11,15-16H,4-7,12H2,1-3H3/t15-/m0/s1
InChIKey:PVEFHDHQZIJETO-HNNXBMFYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:372.459
Molecular Formula:C18H29O4PS
SMILES:CCOP(=O)(OCC)SCCCC(=O)c1ccc(cc1)C(C)(C)C
InChI:1S/C18H29O4PS/c1-6-21-23(20,22-7-2)24-14-8-9-17(19)15-10-12-16(13-11-15)18(3,4)5/h10-13H,6-9,14H2,1-5H3
InChIKey:BFKGQCBOTLOZDK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:374.475
Molecular Formula:C18H31O4PS
SMILES:CCOP(=O)(OCC)SCCC[C@@H](O)c1ccc(cc1)C(C)(C)C
InChI:1S/C18H31O4PS/c1-6-21-23(20,22-7-2)24-14-8-9-17(19)15-10-12-16(13-11-15)18(3,4)5/h10-13,17,19H,6-9,14H2,1-5H3/t17-/m1/s1
InChIKey:FFTKLXVSKGPTRI-QGZVFWFLSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:374.475
Molecular Formula:C18H31O4PS
SMILES:CCOP(=O)(OCC)SCCC[C@H](O)c1ccc(cc1)C(C)(C)C
InChI:1S/C18H31O4PS/c1-6-21-23(20,22-7-2)24-14-8-9-17(19)15-10-12-16(13-11-15)18(3,4)5/h10-13,17,19H,6-9,14H2,1-5H3/t17-/m0/s1
InChIKey:FFTKLXVSKGPTRI-KRWDZBQOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:334.343
Molecular Formula:C14H20FO4PS
SMILES:CCOP(=O)(OCC)SCCCC(=O)c1ccc(F)cc1
InChI:1S/C14H20FO4PS/c1-3-18-20(17,19-4-2)21-11-5-6-14(16)12-7-9-13(15)10-8-12/h7-10H,3-6,11H2,1-2H3
InChIKey:REJJGPXJYLFGMX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:336.359
Molecular Formula:C14H22FO4PS
SMILES:CCOP(=O)(OCC)SCCC[C@@H](O)c1ccc(F)cc1
InChI:1S/C14H22FO4PS/c1-3-18-20(17,19-4-2)21-11-5-6-14(16)12-7-9-13(15)10-8-12/h7-10,14,16H,3-6,11H2,1-2H3/t14-/m1/s1
InChIKey:PWQFJTHNLXCYTO-CQSZACIVSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:336.359
Molecular Formula:C14H22FO4PS
SMILES:CCOP(=O)(OCC)SCCC[C@H](O)c1ccc(F)cc1
InChI:1S/C14H22FO4PS/c1-3-18-20(17,19-4-2)21-11-5-6-14(16)12-7-9-13(15)10-8-12/h7-10,14,16H,3-6,11H2,1-2H3/t14-/m0/s1
InChIKey:PWQFJTHNLXCYTO-AWEZNQCLSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:350.798
Molecular Formula:C14H20ClO4PS
SMILES:CCOP(=O)(OCC)SCCCC(=O)c1ccc(Cl)cc1
InChI:1S/C14H20ClO4PS/c1-3-18-20(17,19-4-2)21-11-5-6-14(16)12-7-9-13(15)10-8-12/h7-10H,3-6,11H2,1-2H3
InChIKey:PWBQPINDKBLRNK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:352.814
Molecular Formula:C14H22ClO4PS
SMILES:CCOP(=O)(OCC)SCCC[C@@H](O)c1ccc(Cl)cc1
InChI:1S/C14H22ClO4PS/c1-3-18-20(17,19-4-2)21-11-5-6-14(16)12-7-9-13(15)10-8-12/h7-10,14,16H,3-6,11H2,1-2H3/t14-/m1/s1
InChIKey:PCQRQZMCFAEDTI-CQSZACIVSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:352.814
Molecular Formula:C14H22ClO4PS
SMILES:CCOP(=O)(OCC)SCCC[C@H](O)c1ccc(Cl)cc1
InChI:1S/C14H22ClO4PS/c1-3-18-20(17,19-4-2)21-11-5-6-14(16)12-7-9-13(15)10-8-12/h7-10,14,16H,3-6,11H2,1-2H3/t14-/m0/s1
InChIKey:PCQRQZMCFAEDTI-AWEZNQCLSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:346.379
Molecular Formula:C15H23O5PS
SMILES:CCOP(=O)(OCC)SCCCC(=O)c1ccc(OC)cc1
InChI:1S/C15H23O5PS/c1-4-19-21(17,20-5-2)22-12-6-7-15(16)13-8-10-14(18-3)11-9-13/h8-11H,4-7,12H2,1-3H3
InChIKey:HUQGYQYPPAIYOI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:348.395
Molecular Formula:C15H25O5PS
SMILES:CCOP(=O)(OCC)SCCC[C@@H](O)c1ccc(OC)cc1
InChI:1S/C15H25O5PS/c1-4-19-21(17,20-5-2)22-12-6-7-15(16)13-8-10-14(18-3)11-9-13/h8-11,15-16H,4-7,12H2,1-3H3/t15-/m1/s1
InChIKey:XADXEOSNJKGAPY-OAHLLOKOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:348.395
Molecular Formula:C15H25O5PS
SMILES:CCOP(=O)(OCC)SCCC[C@H](O)c1ccc(OC)cc1
InChI:1S/C15H25O5PS/c1-4-19-21(17,20-5-2)22-12-6-7-15(16)13-8-10-14(18-3)11-9-13/h8-11,15-16H,4-7,12H2,1-3H3/t15-/m0/s1
InChIKey:XADXEOSNJKGAPY-HNNXBMFYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:240.079
Molecular Formula:C13H12FeO
SMILES:[Fe].O=C(CC[C]1[CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH]1
InChI:1S/C13H22O.Fe/c14-13(12-7-3-4-8-12)10-9-11-5-1-2-6-11;/h11-12H,1-10H2;
InChIKey:WWWCRAAALDZNTC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:242.095
Molecular Formula:C13H14FeO
SMILES:[Fe].O[C@H](CC[C]1[CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH]1
InChI:1S/C13H24O.Fe/c14-13(12-7-3-4-8-12)10-9-11-5-1-2-6-11;/h11-14H,1-10H2;/t13-;/m1./s1
InChIKey:JJPBPFOFHQAOJA-BTQNPOSSSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:242.095
Molecular Formula:C13H14FeO
SMILES:[Fe].O[C@@H](CC[C]1[CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH]1
InChI:1S/C13H24O.Fe/c14-13(12-7-3-4-8-12)10-9-11-5-1-2-6-11;/h11-14H,1-10H2;/t13-;/m0./s1
InChIKey:JJPBPFOFHQAOJA-ZOWNYOTGSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:254.105
Molecular Formula:C14H14FeO
SMILES:[Fe].O=C(CCC[C]1[CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH]1
InChI:1S/C14H24O.Fe/c15-14(13-9-3-4-10-13)11-5-8-12-6-1-2-7-12;/h12-13H,1-11H2;
InChIKey:VDUIGRVCYRVESK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:256.121
Molecular Formula:C14H16FeO
SMILES:[Fe].O[C@H](CCC[C]1[CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH]1
InChI:1S/C14H26O.Fe/c15-14(13-9-3-4-10-13)11-5-8-12-6-1-2-7-12;/h12-15H,1-11H2;/t14-;/m1./s1
InChIKey:DEBCKKWERXUBLJ-PFEQFJNWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:256.121
Molecular Formula:C14H16FeO
SMILES:[Fe].O[C@@H](CCC[C]1[CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH]1
InChI:1S/C14H26O.Fe/c15-14(13-9-3-4-10-13)11-5-8-12-6-1-2-7-12;/h12-15H,1-11H2;/t14-;/m0./s1
InChIKey:DEBCKKWERXUBLJ-UQKRIMTDSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:268.132
Molecular Formula:C15H16FeO
SMILES:[Fe].O=C(CCCC[C]1[CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH]1
InChI:1S/C15H26O.Fe/c16-15(14-10-4-5-11-14)12-6-3-9-13-7-1-2-8-13;/h13-14H,1-12H2;
InChIKey:BMVHPIUPGYZUQM-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:270.148
Molecular Formula:C15H18FeO
SMILES:[Fe].O[C@H](CCCC[C]1[CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH]1
InChI:1S/C15H28O.Fe/c16-15(14-10-4-5-11-14)12-6-3-9-13-7-1-2-8-13;/h13-16H,1-12H2;/t15-;/m1./s1
InChIKey:QAZSGKAMPXRAAE-XFULWGLBSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:270.148
Molecular Formula:C15H18FeO
SMILES:[Fe].O[C@@H](CCCC[C]1[CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH]1
InChI:1S/C15H28O.Fe/c16-15(14-10-4-5-11-14)12-6-3-9-13-7-1-2-8-13;/h13-16H,1-12H2;/t15-;/m0./s1
InChIKey:QAZSGKAMPXRAAE-RSAXXLAASA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:448.3739
Molecular Formula:C22H19F7O2
SMILES:C[C@@H](O[C@H]1CCC(=O)C[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:1S/C22H19F7O2/c1-12(14-8-15(21(24,25)26)10-16(9-14)22(27,28)29)31-20-7-6-18(30)11-19(20)13-2-4-17(23)5-3-13/h2-5,8-10,12,19-20H,6-7,11H2,1H3/t12-,19-,20+/m1/s1
InChIKey:JBMZHXRXDWAWQH-BYYRLHKVSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:450.3898
Molecular Formula:C22H21F7O2
SMILES:C[C@@H](O[C@H]1CC[C@H](O)C[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:1S/C22H21F7O2/c1-12(14-8-15(21(24,25)26)10-16(9-14)22(27,28)29)31-20-7-6-18(30)11-19(20)13-2-4-17(23)5-3-13/h2-5,8-10,12,18-20,30H,6-7,11H2,1H3/t12-,18+,19-,20+/m1/s1
InChIKey:VZKVMXLKJDYFGZ-ZTZKXTLQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:450.3898
Molecular Formula:C22H21F7O2
SMILES:C[C@@H](O[C@H]1CC[C@@H](O)C[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:1S/C22H21F7O2/c1-12(14-8-15(21(24,25)26)10-16(9-14)22(27,28)29)31-20-7-6-18(30)11-19(20)13-2-4-17(23)5-3-13/h2-5,8-10,12,18-20,30H,6-7,11H2,1H3/t12-,18-,19-,20+/m1/s1
InChIKey:VZKVMXLKJDYFGZ-MDHFDEBZSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:277.145
Molecular Formula:C15H10Cl2O
SMILES:ClC1=C(Cl)C=C(C=C1)C1CC(=O)C2=CC=CC=C12
InChI:1S/C15H10Cl2O/c16-13-6-5-9(7-14(13)17)12-8-15(18)11-4-2-1-3-10(11)12/h1-7,12H,8H2
InChIKey:KNKXPMHZNDQQHO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:279.161
Molecular Formula:C15H12Cl2O
SMILES:O[C@@H]1C[C@H](c2ccccc12)c1ccc(Cl)c(Cl)c1
InChI:1S/C15H12Cl2O/c16-13-6-5-9(7-14(13)17)12-8-15(18)11-4-2-1-3-10(11)12/h1-7,12,15,18H,8H2/t12-,15+/m0/s1
InChIKey:JAIFCNUSJBEKTO-SWLSCSKDSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:279.161
Molecular Formula:C15H12Cl2O
SMILES:O[C@@H]1C[C@@H](c2ccccc12)c1ccc(Cl)c(Cl)c1
InChI:1S/C15H12Cl2O/c16-13-6-5-9(7-14(13)17)12-8-15(18)11-4-2-1-3-10(11)12/h1-7,12,15,18H,8H2/t12-,15-/m1/s1
InChIKey:JAIFCNUSJBEKTO-IUODEOHRSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:279.161
Molecular Formula:C15H12Cl2O
SMILES:O[C@H]1C[C@H](c2ccccc12)c1ccc(Cl)c(Cl)c1
InChI:1S/C15H12Cl2O/c16-13-6-5-9(7-14(13)17)12-8-15(18)11-4-2-1-3-10(11)12/h1-7,12,15,18H,8H2/t12-,15-/m0/s1
InChIKey:JAIFCNUSJBEKTO-WFASDCNBSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:248.3175
Molecular Formula:C15H20O3
SMILES:CC\C=C\C(=O)C[C@@H](O)COCc1ccccc1
InChI:1S/C15H20O3/c1-2-3-9-14(16)10-15(17)12-18-11-13-7-5-4-6-8-13/h3-9,15,17H,2,10-12H2,1H3/b9-3+/t15-/m1/s1
InChIKey:KMRXEOIIEJJQCO-RUGXIKGKSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:250.3334
Molecular Formula:C15H22O3
SMILES:CC\C=C\[C@@H](O)C[C@@H](O)COCc1ccccc1
InChI:1S/C15H22O3/c1-2-3-9-14(16)10-15(17)12-18-11-13-7-5-4-6-8-13/h3-9,14-17H,2,10-12H2,1H3/b9-3+/t14-,15-/m1/s1
InChIKey:XYEVZUOBARLQLM-CDWCUXFHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:262.3441
Molecular Formula:C16H22O3
SMILES:CC\C=C(/C)C(=O)C[C@@H](O)COCc1ccccc1
InChI:1S/C16H22O3/c1-3-7-13(2)16(18)10-15(17)12-19-11-14-8-5-4-6-9-14/h4-9,15,17H,3,10-12H2,1-2H3/b13-7+/t15-/m1/s1
InChIKey:ZKGDUXVOSRDLAU-MYWXAZLQSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:264.36
Molecular Formula:C16H24O3
SMILES:CC\C=C(/C)[C@@H](O)C[C@@H](O)COCc1ccccc1
InChI:1S/C16H24O3/c1-3-7-13(2)16(18)10-15(17)12-19-11-14-8-5-4-6-9-14/h4-9,15-18H,3,10-12H2,1-2H3/b13-7+/t15-,16+/m1/s1
InChIKey:ROGLGQPIANGBEU-AKXCLDFRSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:264.36
Molecular Formula:C16H24O3
SMILES:CC\C=C(/C)[C@H](O)C[C@@H](O)COCc1ccccc1
InChI:1S/C16H24O3/c1-3-7-13(2)16(18)10-15(17)12-19-11-14-8-5-4-6-9-14/h4-9,15-18H,3,10-12H2,1-2H3/b13-7+/t15-,16-/m1/s1
InChIKey:ROGLGQPIANGBEU-VFGVELGVSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:310.3869
Molecular Formula:C20H22O3
SMILES:C\C(=C/c1ccccc1)C(=O)C[C@@H](O)COCc1ccccc1
InChI:1S/C20H22O3/c1-16(12-17-8-4-2-5-9-17)20(22)13-19(21)15-23-14-18-10-6-3-7-11-18/h2-12,19,21H,13-15H2,1H3/b16-12+/t19-/m1/s1
InChIKey:AECIGEOKJUUOIL-APEZIOSESA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:312.4028
Molecular Formula:C20H24O3
SMILES:C\C(=C/c1ccccc1)[C@@H](O)C[C@@H](O)COCc1ccccc1
InChI:1S/C20H24O3/c1-16(12-17-8-4-2-5-9-17)20(22)13-19(21)15-23-14-18-10-6-3-7-11-18/h2-12,19-22H,13-15H2,1H3/b16-12+/t19-,20+/m1/s1
InChIKey:NOFHSOMOZODDNG-PZBSJLNOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:250.3334
Molecular Formula:C15H22O3
SMILES:CC\C=C\[C@H](O)C[C@@H](O)COCc1ccccc1
InChI:1S/C15H22O3/c1-2-3-9-14(16)10-15(17)12-18-11-13-7-5-4-6-8-13/h3-9,14-17H,2,10-12H2,1H3/b9-3+/t14-,15+/m0/s1
InChIKey:XYEVZUOBARLQLM-QRUJBMOCSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:312.4028
Molecular Formula:C20H24O3
SMILES:C\C(=C/c1ccccc1)[C@H](O)C[C@@H](O)COCc1ccccc1
InChI:1S/C20H24O3/c1-16(12-17-8-4-2-5-9-17)20(22)13-19(21)15-23-14-18-10-6-3-7-11-18/h2-12,19-22H,13-15H2,1H3/b16-12+/t19-,20-/m1/s1
InChIKey:NOFHSOMOZODDNG-SQHFCFANSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:327.171
Molecular Formula:C14H15BrO4
SMILES:COc1cc2CCC(=O)C(Br)=Cc2c(OC)c1OC
InChI:1S/C14H15BrO4/c1-17-12-6-8-4-5-11(16)10(15)7-9(8)13(18-2)14(12)19-3/h6-7H,4-5H2,1-3H3
InChIKey:FVDPBVXPGIGSFP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:329.186
Molecular Formula:C14H17BrO4
SMILES:COc1cc2CC[C@@H](O)C(Br)=Cc2c(OC)c1OC
InChI:1S/C14H17BrO4/c1-17-12-6-8-4-5-11(16)10(15)7-9(8)13(18-2)14(12)19-3/h6-7,11,16H,4-5H2,1-3H3/t11-/m1/s1
InChIKey:RZLXVYRVSVMTKY-LLVKDONJSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:327.171
Molecular Formula:C14H15BrO4
SMILES:COc1cc2CCC(=O)C=C(Br)c2c(OC)c1OC
InChI:1S/C14H15BrO4/c1-17-11-6-8-4-5-9(16)7-10(15)12(8)14(19-3)13(11)18-2/h6-7H,4-5H2,1-3H3
InChIKey:GWDZIHNMBGNFAL-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:329.186
Molecular Formula:C14H17BrO4
SMILES:COc1cc2CC[C@@H](O)C=C(Br)c2c(OC)c1OC
InChI:1S/C14H17BrO4/c1-17-11-6-8-4-5-9(16)7-10(15)12(8)14(19-3)13(11)18-2/h6-7,9,16H,4-5H2,1-3H3/t9-/m1/s1
InChIKey:ICLZGOVPEQZNAW-SECBINFHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:329.186
Molecular Formula:C14H17BrO4
SMILES:COc1cc2CC[C@H](O)C=C(Br)c2c(OC)c1OC
InChI:1S/C14H17BrO4/c1-17-11-6-8-4-5-9(16)7-10(15)12(8)14(19-3)13(11)18-2/h6-7,9,16H,4-5H2,1-3H3/t9-/m0/s1
InChIKey:ICLZGOVPEQZNAW-VIFPVBQESA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:512.693
Molecular Formula:C26H32N2O5SSi
SMILES:CC[Si](CC)(CC)C#CC(=O)[C@@H](Cc1ccccc1)N(CC=C)S(=O)(=O)c1ccccc1[N+]([O-])=O
InChI:1S/C26H32N2O5SSi/c1-5-19-27(34(32,33)26-17-13-12-16-23(26)28(30)31)24(21-22-14-10-9-11-15-22)25(29)18-20-35(6-2,7-3)8-4/h5,9-17,24H,1,6-8,19,21H2,2-4H3/t24-/m1/s1
InChIKey:IAQYZKRVGHPYRJ-XMMPIXPASA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:514.709
Molecular Formula:C26H34N2O5SSi
SMILES:CC[Si](CC)(CC)C#C[C@H](O)[C@@H](Cc1ccccc1)N(CC=C)S(=O)(=O)c1ccccc1[N+]([O-])=O
InChI:1S/C26H34N2O5SSi/c1-5-19-27(34(32,33)26-17-13-12-16-23(26)28(30)31)24(21-22-14-10-9-11-15-22)25(29)18-20-35(6-2,7-3)8-4/h5,9-17,24-25,29H,1,6-8,19,21H2,2-4H3/t24-,25+/m1/s1
InChIKey:CPKOJMQDMDENLM-RPBOFIJWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:514.709
Molecular Formula:C26H34N2O5SSi
SMILES:CC[Si](CC)(CC)C#C[C@@H](O)[C@@H](Cc1ccccc1)N(CC=C)S(=O)(=O)c1ccccc1[N+]([O-])=O
InChI:1S/C26H34N2O5SSi/c1-5-19-27(34(32,33)26-17-13-12-16-23(26)28(30)31)24(21-22-14-10-9-11-15-22)25(29)18-20-35(6-2,7-3)8-4/h5,9-17,24-25,29H,1,6-8,19,21H2,2-4H3/t24-,25-/m1/s1
InChIKey:CPKOJMQDMDENLM-JWQCQUIFSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:360.444
Molecular Formula:C21H28O5
SMILES:CCCC#CC(=O)[C@H]1OC(C)(C)O[C@@H]1CCOCc1ccc(OC)cc1
InChI:1S/C21H28O5/c1-5-6-7-8-18(22)20-19(25-21(2,3)26-20)13-14-24-15-16-9-11-17(23-4)12-10-16/h9-12,19-20H,5-6,13-15H2,1-4H3/t19-,20-/m1/s1
InChIKey:BXEVPHLRMXMYAG-WOJBJXKFSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:362.4599
Molecular Formula:C21H30O5
SMILES:CCCC#C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1CCOCc1ccc(OC)cc1
InChI:1S/C21H30O5/c1-5-6-7-8-18(22)20-19(25-21(2,3)26-20)13-14-24-15-16-9-11-17(23-4)12-10-16/h9-12,18-20,22H,5-6,13-15H2,1-4H3/t18-,19+,20+/m0/s1
InChIKey:YQXVIZWYCYTUIA-XUVXKRRUSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:362.4599
Molecular Formula:C21H30O5
SMILES:CCCC#C[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1CCOCc1ccc(OC)cc1
InChI:1S/C21H30O5/c1-5-6-7-8-18(22)20-19(25-21(2,3)26-20)13-14-24-15-16-9-11-17(23-4)12-10-16/h9-12,18-20,22H,5-6,13-15H2,1-4H3/t18-,19-,20-/m1/s1
InChIKey:YQXVIZWYCYTUIA-VAMGGRTRSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:126.1531
Molecular Formula:C7H10O2
SMILES:CC1(C)C(=O)CCC1=O
InChI:1S/C7H10O2/c1-7(2)5(8)3-4-6(7)9/h3-4H2,1-2H3
InChIKey:VXVZVJNSRQRUTI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:128.169
Molecular Formula:C7H12O2
SMILES:CC1(C)[C@H](O)CCC1=O
InChI:1S/C7H12O2/c1-7(2)5(8)3-4-6(7)9/h5,8H,3-4H2,1-2H3/t5-/m1/s1
InChIKey:XVHMBUPUDJIIOX-RXMQYKEDSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:128.169
Molecular Formula:C7H12O2
SMILES:CC1(C)[C@@H](O)CCC1=O
InChI:1S/C7H12O2/c1-7(2)5(8)3-4-6(7)9/h5,8H,3-4H2,1-2H3/t5-/m0/s1
InChIKey:XVHMBUPUDJIIOX-YFKPBYRVSA-N
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