13327
  -OEChem-12102010433D

 54 57  0     1  0  0  0  0  0999 V2000
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    4.4927    0.6198   -0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153    0.6427   -1.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727   -0.6170   -1.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -0.8547   -0.0446 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    0.3398    0.2908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1975   -0.7696    0.6604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9215    0.5429    0.1925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3554    0.6709    0.8269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3945    1.6185   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    1.7895    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297   -0.0795   -0.4975 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0523   -2.0675    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -2.0156    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -1.5922   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -0.6173    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    0.4971    1.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -1.8827    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    1.9273    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885    0.8179    2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    1.7929   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622   -0.6325   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861    0.6075   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    0.2519   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8005    1.0728   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -0.8443   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -0.7278    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    0.4447   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    1.5896   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    2.4996    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    2.0427    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    2.6573   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    0.0915   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307   -2.9381   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -2.3566    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -2.9003    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -2.1956   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894   -1.8249    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597   -2.1214   -1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -1.8613    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -2.7882    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606    1.3653    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228    0.6495    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -0.3745    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217    2.8335    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    2.0969    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.7931    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896    0.7433    2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711    0.0593    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7243    0.7671   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15984

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(Cl)C(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1

> <INCHI_KEY>
XYGMEFJSKQEBTO-KUJXMBTLSA-N

> <FORMULA>
C21H29ClO3

> <MOLECULAR_WEIGHT>
364.91

> <EXACT_MASS>
364.1805225

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
40.68316548849435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9aR,9bS,11aS)-6-chloro-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.195501024666667

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.242019815115108

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
98.37259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menglytate

> <JCHEM_VEBER_RULE>
0

$$$$