40326
  -OEChem-01271917113D

 46 48  0     1  0  0  0  0  0999 V2000
    3.4190    3.7987    0.1519 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    2.0378   -2.2091 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -1.9145    0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -3.4098    1.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    0.7756    0.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886   -1.1656   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809   -0.1646   -0.0566 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6707   -1.2335    0.9717 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9857   -0.6758   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -2.2532   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    1.2108    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -2.3134    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    2.2276   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   -2.8873    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406   -2.3061    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -1.0214    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -3.0472   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -0.4778   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769   -2.5036   -1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1785   -1.2189   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396    1.7698    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    1.8676   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931    2.6394    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    2.8691   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224    3.6408    1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    3.7557    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -0.2495   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876   -0.9530    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -0.1339   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -0.0201    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -1.5215    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913   -1.9689   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310   -3.1776   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -2.4737   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    1.4280    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -3.7665    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -3.1889    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -0.4652    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -4.0498   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746   -3.0806   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898   -0.8006   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905    1.2045   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    2.5508    2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    2.9614   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    4.3310    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    4.5355    0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
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  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
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  8 28  1  0  0  0  0
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  9 30  1  0  0  0  0
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 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04930

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RLLPVAHGXHCWKJ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3

> <INCHI_KEY>
RLLPVAHGXHCWKJ-UHFFFAOYSA-N

> <FORMULA>
C21H20Cl2O3

> <MOLECULAR_WEIGHT>
391.288

> <EXACT_MASS>
390.07894992

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.43070122486337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
5.696099242333333

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.691437473534804

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
114.28240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftobiprole

> <JCHEM_VEBER_RULE>
1

$$$$