Mrv0541 02231219012D          

 33 36  0  0  1  0            999 V2000
    9.6312  -19.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312  -20.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3457  -20.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0603  -20.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0603  -19.4894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3457  -19.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7747  -20.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4893  -20.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4893  -19.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7747  -19.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2038  -19.0769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2038  -18.2518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4893  -17.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7747  -18.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9885  -19.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4734  -18.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9885  -17.9969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2425  -17.2149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0468  -17.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6924  -16.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5970  -17.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4012  -17.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9514  -18.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6973  -18.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7557  -17.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8005  -17.8682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2898  -17.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0603  -18.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2898  -19.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9192  -20.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3457  -21.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0578  -21.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337  -21.1381    0.0000 C   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  2  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  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
 12 27  1  1  0  0  0
  5 28  1  1  0  0  0
 11 29  1  6  0  0  0
  2 30  1  1  0  0  0
  3 31  1  0  0  0  0
  4 32  1  6  0  0  0
  3 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03696

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1

> <INCHI_KEY>
CAHGCLMLTWQZNJ-BQNIITSRSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5596191927020906e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
55.05559169383237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aR,5aR,7S,9aS,11aR)-3a,6,6,9a,11a-pentamethyl-1-[(2R)-6-methylhept-5-en-2-yl]-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
7.706672521

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553786825962863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069736423238432

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
134.5447

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03696

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02002

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lanosterol

$$$$