5556
  -OEChem-10051719253D

 35 38  0     0  0  0  0  0  0999 V2000
   -1.0459    4.6011    0.2014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -1.7941   -2.0306 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -0.3523    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -1.5306    1.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -2.2986    0.6435 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454   -1.7758   -0.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.7887    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    0.7459    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -1.4306    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -0.5263    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.4922    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -0.6049   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    2.0017   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -0.6775    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    1.9429    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    3.1745   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    3.1485    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    0.2002   -1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -1.2381   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -0.2379    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -1.3610   -1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -0.3609    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -0.9225   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -2.4056    2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -0.6575    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    2.1305   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    1.9590    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    4.1087   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    0.9858   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -0.4427   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    0.6183   -2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    0.1890    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -1.7965   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -0.0223    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009   -1.0189   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00897

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3

> <INCHI_KEY>
JOFWLTCLBGQGBO-UHFFFAOYSA-N

> <FORMULA>
C17H12Cl2N4

> <MOLECULAR_WEIGHT>
343.21

> <EXACT_MASS>
342.043901818

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0018194045941978445

> <JCHEM_AVERAGE_POLARIZABILITY>
34.187802417636824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.6271971

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.97783975394493

> <JCHEM_PKA_STRONGEST_BASIC>
4.261726569219557

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
103.68380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$