Mrv1909 01272316272D          

 34 37  0  0  1  0            999 V2000
   -3.5104   -0.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221   -0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823    0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225   -2.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886    1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183   -0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.1821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3543   -2.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6983   -1.5327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2698   -1.7277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1868   -0.8334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0819   -1.5825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2619   -1.0970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5777    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740   -1.2422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3622   -0.8066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5104   -1.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841    2.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    0.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -1.3874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -2.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -2.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970   -0.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -0.9518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -1.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 15  1  6  0  0  0
 20  8  1  0  0  0  0
 18 20  1  0  0  0  0
 21 11  1  0  0  0  0
 18 21  1  0  0  0  0
 22  9  1  0  0  0  0
 23  2  1  6  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
 21 23  1  0  0  0  0
 24  3  1  6  0  0  0
 24 13  1  0  0  0  0
 24 19  1  0  0  0  0
 20 24  1  0  0  0  0
 17 25  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 15 28  1  1  0  0  0
 16 29  1  6  0  0  0
 17 30  1  6  0  0  0
 18 31  1  6  0  0  0
 19 32  1  1  0  0  0
 20 33  1  1  0  0  0
 21 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET03598

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

> <INCHI_KEY>
SMEROWZSTRWXGI-HVATVPOCSA-N

> <FORMULA>
C24H40O3

> <MOLECULAR_WEIGHT>
376.581

> <EXACT_MASS>
376.297745148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.993857189768734

> <JCHEM_AVERAGE_POLARIZABILITY>
45.80324899910681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
5.022070320666666

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296396321121705

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.791043111632056

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569565580180343

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
107.68129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03598

> <NAME>
Lithocholic acid

> <UNII>
5QU0I8393U

$$$$