Mrv0541 02231220402D          

 28 30  0  0  1  0            999 V2000
   14.3402  -12.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5152  -12.5788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1026  -11.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5152  -11.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3402  -11.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7526  -11.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5776  -11.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9902  -12.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7526  -10.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1026  -10.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1026  -13.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8152  -12.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2276  -11.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2276  -13.2932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0526  -13.2932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4652  -12.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0526  -11.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9728  -14.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6402  -14.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3076  -14.0778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0922  -14.3328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2638  -15.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7053  -13.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4899  -14.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1030  -13.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6615  -14.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8649  -13.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4154  -13.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  4 10  1  6  0  0  0
  2 11  1  1  0  0  0
 12  8  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  1  0  0  0
 23 21  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 23 24  1  0  0  0  0
 15 27  1  1  0  0  0
 14 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00575

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CC(O)=O)[C@@]1(C)CCC\C2=C/C=C1\C[C@@H](O)C[C@H](O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7+/t14-,18-,19-,20+,21+,23-/m1/s1

> <INCHI_KEY>
MBLYZRMZFUWLOZ-WLWRUGSRSA-N

> <FORMULA>
C23H34O4

> <MOLECULAR_WEIGHT>
374.5137

> <EXACT_MASS>
374.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9918532157990165

> <JCHEM_AVERAGE_POLARIZABILITY>
43.68076483314886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[(1R,3aS,4E,7aR)-4-{2-[(1E,3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]butanoic acid

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
2.880888825333334

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.392873609971764

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.914541246041758

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
108.01019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00575

> <NAME>
Calcitroic acid

> <UNII>
F7KIE52YT0

$$$$