Mrv0541 02231219092D          

 27 30  0  0  1  0            999 V2000
   16.4154  -12.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4154  -12.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1298  -13.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8443  -12.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8443  -12.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1298  -11.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5588  -13.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2733  -12.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2733  -12.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5588  -11.6980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9878  -11.6980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9878  -10.8730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2733  -10.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5588  -10.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7724  -11.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2573  -11.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7724  -10.6181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0273   -9.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8343   -9.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4752   -9.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0740  -10.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2733  -11.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8443  -13.7605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0740  -12.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8443  -11.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7009  -13.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5588  -12.5230    0.0000 H   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
  6  1  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
 10  5  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
 14 10  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
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  1  0  0  0
  9 22  1  1  0  0  0
  4 23  1  6  0  0  0
 11 24  1  6  0  0  0
  5 25  1  1  0  0  0
  2 26  1  1  0  0  0
 10 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12972

> <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+/m0/s1

> <INCHI_KEY>
AURFZBICLPNKBZ-FZCSVUEKSA-N

> <FORMULA>
C21H34O2

> <MOLECULAR_WEIGHT>
318.4935

> <EXACT_MASS>
318.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.390043342218518e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
38.656934690186716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,3aS,3bR,5aS,7S,9aS,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]ethan-1-one

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.9869379340000006

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12972

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sepranolone

> <SYNONYMS>
Sepranolone

$$$$