2014
  -OEChem-10051720333D

 33 34  0     0  0  0  0  0  0999 V2000
    7.4923    0.9588    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    1.0859   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -0.9833   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -0.9156   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2649    1.7968   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7974   -0.4786    0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656   -0.6255   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623    0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    0.7208   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -1.6147   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -0.4666   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789    1.0780   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974   -1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -0.1403   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595   -1.3970   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    0.8941    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8682    0.4607   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823   -0.9542   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156    1.3367    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604    0.4126    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    1.5437   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -2.6676   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    2.1379   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8377   -2.0530   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -1.9831   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -1.9251   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -2.4638   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    1.6717    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863   -1.6858   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0189    2.4048    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2510    2.0362   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6202    2.5773   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7165   -0.0224    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  2  0  0  0  0
  6 33  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04336

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)C1=CC=C(NC(=O)NC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)

> <INCHI_KEY>
HQWKMDKTTCPCMQ-UHFFFAOYSA-N

> <FORMULA>
C14H13ClN4O

> <MOLECULAR_WEIGHT>
288.732

> <EXACT_MASS>
288.077788765

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999889792879305

> <JCHEM_AVERAGE_POLARIZABILITY>
28.2573186006256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-carbamimidoylphenyl)-1-(4-chlorophenyl)urea

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.026512548936511

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.116436727937785

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.756566561470953

> <JCHEM_PKA_STRONGEST_BASIC>
11.135414650640573

> <JCHEM_POLAR_SURFACE_AREA>
91.0

> <JCHEM_REFRACTIVITY>
92.5301

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$