2118
  -OEChem-10051719143D

 35 38  0     0  0  0  0  0  0999 V2000
   -1.0909    4.4620    0.7689 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -0.4252   -0.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -1.7860    1.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015   -2.4389    0.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -1.7788   -0.6808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    0.7097    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    0.6054    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.6148    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -0.6943    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -1.8310    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -0.5720   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786    1.9745   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    1.7819    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -0.7614    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    3.1295   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    3.0345    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    0.3867   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    0.0363   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -1.6211    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -0.0266   -1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -1.6840    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928   -0.8867   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -2.8198    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -1.1071    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127    2.1417   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    1.7302    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814    4.0998   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975    1.1120   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -0.1548   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    0.8931   -2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    0.6853   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -2.2444    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    0.5867   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853   -2.3523    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952   -0.9370   -1.4537 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  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00404

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3

> <INCHI_KEY>
VREFGVBLTWBCJP-UHFFFAOYSA-N

> <FORMULA>
C17H13ClN4

> <MOLECULAR_WEIGHT>
308.765

> <EXACT_MASS>
308.082874143

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01015186948353514

> <JCHEM_AVERAGE_POLARIZABILITY>
32.21940056345654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.0231524236666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.199129499128258

> <JCHEM_PKA_STRONGEST_BASIC>
5.011161295763456

> <JCHEM_POLAR_SURFACE_AREA>
43.07

> <JCHEM_REFRACTIVITY>
98.87900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$