46937054
  -OEChem-10051720573D

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    1.9225    0.2654    0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3417   -1.4178   -0.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5904    0.9097    0.3188 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    2.2505   -0.1687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9649   -1.5939    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625   -2.3797   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239   -2.5466    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6206   -3.3903   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544    0.4431    0.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3793   -0.4839   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    1.7201    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    2.2632    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258    2.7436    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    0.1711    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    2.8916   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    0.9887    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007    1.0083   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    0.0880   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -0.0989    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988   -0.5804   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726   -0.9542    1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997   -1.4356   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865   -1.6225    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1220   -1.9566   -2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07148

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HPAFVLDARQIHPU-HNNXBMFYSA-N/SDF?record_type=3d

> <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

$$$$