3261
  -OEChem-10051719323D

 32 35  0     0  0  0  0  0  0999 V2000
   -0.9872    4.4647    0.6744 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -0.3473   -0.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -1.7543    1.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510   -2.3332   -0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651   -1.6664   -0.9949 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885    0.7672   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847    0.6343    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.6829    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -1.5290    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -1.7555    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -0.7951    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    2.0417   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637    1.7945    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284   -0.4755   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    3.1796   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    3.0577    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.0231   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -1.6703    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -0.1280   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -1.7753    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -1.0040   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765   -2.7329    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -1.0165    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    2.1862   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571    1.7216    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    0.2885   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    4.1573   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    0.6372   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4857   -2.2739    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9997    0.4650   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8026   -2.4561    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5724   -1.0871   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01215

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2

> <INCHI_KEY>
CDCHDCWJMGXXRH-UHFFFAOYSA-N

> <FORMULA>
C16H11ClN4

> <MOLECULAR_WEIGHT>
294.738

> <EXACT_MASS>
294.067224079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00793767429967308

> <JCHEM_AVERAGE_POLARIZABILITY>
29.829970014350867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.9000876929999997

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.298645392926357

> <JCHEM_PKA_STRONGEST_BASIC>
4.903208620492341

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
94.43830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$