Mrv1533006051501312D          
 
 27 30  0  0  1  0            999 V2000
    9.1110  -10.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1110  -11.2046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8255  -11.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5400  -11.2046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5400  -10.3796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8255   -9.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2544  -11.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9688  -11.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9688  -10.3796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2544   -9.9672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6833   -9.9672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6833   -9.1422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9688   -8.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2544   -9.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1122   -9.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1122   -9.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3978   -8.7297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3978   -7.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6833   -8.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9688   -9.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5400   -9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5400  -12.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3966  -11.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2544  -10.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6833  -10.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1146   -7.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6857   -7.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
  5 21  1  1  0  0  0
  4 22  1  1  0  0  0
  2 23  1  6  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 18 26  1  0  0  0  0
 18 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12308

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1

> <INCHI_KEY>
AURFZBICLPNKBZ-YZRLXODZSA-N

> <FORMULA>
C21H34O2

> <MOLECULAR_WEIGHT>
318.501

> <EXACT_MASS>
318.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
38.35699497395201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,2S,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethan-1-one

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.9869379340000006

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.403041090785273

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569558150513044

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.90669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pregnanolone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12308

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Eltanolone

> <SYNONYMS>
eltanolona; Eltanolone; Pregnanolone

$$$$