Mrv0541 05041400272D          

 31 34  0  0  1  0            999 V2000
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -1.3054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    0.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  1  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  2  0  0  0  0
 20  5  1  0  0  0  0
 21  9  1  0  0  0  0
 15 22  1  1  0  0  0
 23  4  1  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24 10  1  0  0  0  0
 17 24  1  6  0  0  0
 24 20  1  0  0  0  0
 25 20  2  0  0  0  0
 26  1  1  0  0  0  0
 26 18  1  0  0  0  0
 27  2  1  0  0  0  0
 27 19  1  0  0  0  0
 12 28  1  6  0  0  0
 15 29  1  6  0  0  0
 16 30  1  6  0  0  0
 17 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12268

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CF)CN(C(=O)C1)[C@@]1([H])CN2CCC3=CC(OC)=C(OC)C=C3[C@]2([H])C[C@]1([H])N

> <INCHI_IDENTIFIER>
InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15+,16+,17+/m1/s1

> <INCHI_KEY>
GUYMHFIHHOEFOA-ZCPGHIKRSA-N

> <FORMULA>
C20H28FN3O3

> <MOLECULAR_WEIGHT>
377.453

> <EXACT_MASS>
377.211469982

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.047218198576488

> <JCHEM_AVERAGE_POLARIZABILITY>
39.93231686052988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.243425289666667

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.917647079629756

> <JCHEM_POLAR_SURFACE_AREA>
68.03

> <JCHEM_REFRACTIVITY>
100.48849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12268

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Carmegliptin

> <SYNONYMS>
Carmegliptin

$$$$