135409468
  -OEChem-03172212173D

 39 42  0     0  0  0  0  0  0999 V2000
    5.2591    2.3990   -0.8100 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    1.1734    0.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    2.2589    0.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    1.1020    0.2135 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -1.7003    0.8674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    2.4264   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    0.8567    1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    2.4831   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694    0.9577    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    0.4572    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -0.9993   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -1.9728    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757    0.6055    0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -0.6580    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -1.3974   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -3.3319    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -2.7453   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    1.5374   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -0.9499    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -3.7162   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    1.2304   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -0.0165    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    2.5180   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    3.2694    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.5640    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787   -0.1448    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    1.7390   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    3.4666   -1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742    0.1553    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717    0.8249    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3731    2.2768   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -2.4844    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6455   -0.6641   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -4.1113    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658   -3.0317   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.5308   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -1.9325    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -4.7689   -0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775   -0.2823    0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00100

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C2NC3=C(C=CC=C3)C(=NC2=C1)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2

> <INCHI_KEY>
JNNOSTQEZICQQP-UHFFFAOYSA-N

> <FORMULA>
C17H17ClN4

> <MOLECULAR_WEIGHT>
312.797

> <EXACT_MASS>
312.114174271

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9859494569881264

> <JCHEM_AVERAGE_POLARIZABILITY>
33.571283134416625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-10-(piperazin-1-yl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.017193087

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.900137390894255

> <JCHEM_PKA_STRONGEST_BASIC>
8.825952885691505

> <JCHEM_POLAR_SURFACE_AREA>
39.660000000000004

> <JCHEM_REFRACTIVITY>
92.06179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
1

$$$$