5735
  -OEChem-10051719313D

 44 47  0     1  0  0  0  0  0999 V2000
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    1.6032   -0.3113    2.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506    2.2600   -1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -1.4185    0.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166   -2.1171   -1.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669    0.7157    0.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    2.2058    1.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    3.6541   -0.8779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    0.0719   -0.9109 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -1.9219   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -1.7992    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711   -1.6221   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -1.4976    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    0.5785    0.9512 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4241   -0.7355    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545   -1.8567   -1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    1.8068    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032    2.5153   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    1.8495   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453   -0.1614   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446   -1.2384    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103    3.3594    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    4.0649   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178   -2.1215    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643   -0.8077   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512   -1.9091   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676   -1.4883   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -3.0039   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087   -2.8734    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -1.2809    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -2.1061   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332   -0.5399   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -0.4103    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484   -1.8886    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    0.5688    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -2.3542   -2.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755   -2.2638   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024   -0.7860   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622   -1.4296    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    3.7072    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    4.9858   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380   -2.9694    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5381   -0.5872   -1.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
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 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01198

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C(=O)OC1N(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

> <INCHI_KEY>
GBBSUAFBMRNDJC-UHFFFAOYSA-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>
38.22177037333028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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

$$$$