969472
  -OEChem-10051719143D

 44 47  0     1  0  0  0  0  0999 V2000
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    0.2421   -0.5864    0.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -0.3115    2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506    2.2608   -1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -1.4186    0.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -2.1170   -1.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669    0.7158    0.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    2.2055    1.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    3.6541   -0.8777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384    0.0721   -0.9110 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -1.9219   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -1.7993    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -1.6220   -1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -1.4977    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    0.5784    0.9511 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4240   -0.7357    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -1.8565   -1.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    1.8067    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    2.5153   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    1.8497   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   -0.1611   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -1.2384    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    3.3591    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114    4.0647   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -2.1216    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -0.8078   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -1.9093   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -1.4882   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -3.0039   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -2.8735    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -1.2813    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -2.1059   -2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334   -0.5397   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -0.4104    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485   -1.8887    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    0.5686    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148   -2.3538   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6758   -2.2637   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028   -0.7858   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   -1.4296    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    3.7067    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    4.9856   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382   -2.9694    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -0.5871   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
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  5 11  1  0  0  0  0
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  5 16  1  0  0  0  0
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 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00402

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)C2=NC=CN=C12)C1=NC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1

> <INCHI_KEY>
GBBSUAFBMRNDJC-INIZCTEOSA-N

> <FORMULA>
C17H17ClN6O3

> <MOLECULAR_WEIGHT>
388.808

> <EXACT_MASS>
388.105066147

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3275891614259299

> <JCHEM_AVERAGE_POLARIZABILITY>
37.82192078738319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.5173320772251374

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.03671229818132

> <JCHEM_PKA_STRONGEST_BASIC>
6.8555308194673055

> <JCHEM_POLAR_SURFACE_AREA>
91.76000000000002

> <JCHEM_REFRACTIVITY>
95.8855

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$