Mrv0541 11221315322D          

 23 24  0  0  0  0            999 V2000
   11.9276   -8.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9276   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6439   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3559   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3559   -8.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6439   -7.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0652   -7.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7777   -8.3820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4903   -7.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2053   -8.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4893   -7.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7795   -9.2070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4950   -9.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4968  -10.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2086   -9.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7843  -10.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7862  -11.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016  -12.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2152  -11.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2134  -10.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016  -12.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2161  -13.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7871  -13.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  8 12  1  6  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
  5  7  1  0  0  0  0
 13 15  2  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01324

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=C)C1CC[C@@H](CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,15-17H,1,8-12H2,2H3,(H,20,21)(H,22,23)/t15?,16-,17-/m1/s1

> <INCHI_KEY>
QKNIFXOGUWQRIF-YJEKIOLLSA-N

> <FORMULA>
C19H25NO3

> <MOLECULAR_WEIGHT>
315.4067

> <EXACT_MASS>
315.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989669482738435

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6472579622213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-phenyl-2-{[4-(prop-1-en-2-yl)cyclohexyl]formamido}propanoic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.680924920333334

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.24494536985639

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.014595972468089

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0545384180943909

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
89.238

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01324

> <NAME>
Nateglinide metabolite M7

$$$$