552
  Mrv0541 02241213142D          

 28 31  0  0  0  0            999 V2000
   -0.1226   -2.3266    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371   -0.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -0.0092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8766    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    0.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246    1.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    0.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -0.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    0.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208   -0.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497   -0.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    1.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    1.3859    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    0.4037    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  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  6  0  0  0
  6  7  1  1  0  0  0
  7 13  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
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 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
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 17 16  2  0  0  0  0
 18  3  2  0  0  0  0
 19 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07148

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C=CC2=C(Cl)N=C(OCC3=CC=C(F)C=C3)C(=O)N12)C(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,15H,1-2,9-11H2/t15-/m0/s1

> <INCHI_KEY>
HPAFVLDARQIHPU-HNNXBMFYSA-N

> <FORMULA>
C19H17ClFN3O3

> <MOLECULAR_WEIGHT>
389.808

> <EXACT_MASS>
389.094247337

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.070946663118068e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
37.21826504547296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-1-chloro-3-[(4-fluorophenyl)methoxy]-6-(pyrrolidine-1-carbonyl)-4H,6H-pyrrolo[1,2-a]pyrazin-4-one

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.3861511316666664

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.042307966345916

> <JCHEM_PKA_STRONGEST_BASIC>
-4.295964697941384

> <JCHEM_POLAR_SURFACE_AREA>
62.209999999999994

> <JCHEM_REFRACTIVITY>
109.5404

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07148

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one

$$$$