71512108
  -OEChem-11162218203D

 38 39  0     0  0  0  0  0  0999 V2000
   -5.7047    1.7770   -0.3290 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430    0.1276    0.6596 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7887    0.7595    1.4060 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238   -0.3576   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    0.2684    0.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    1.5899   -0.1682 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -0.7164    0.4785 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -0.8248   -0.5403 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.2117    1.7809 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9244    0.9091   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8332   -0.5916   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    1.3898   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -0.9338    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    0.3350    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -0.5737    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -0.7067   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823    0.5120   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -1.8081   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -0.4721   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    0.6293   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732   -1.6908   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5273    0.5898    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1610    1.1141    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6848    1.3884   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -0.8117   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273   -1.1482    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    2.3016    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4163    1.5951   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845   -1.1299    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397   -1.8134   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    1.7864   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049    2.3380   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    1.3752   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -2.7619    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -0.0974    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -0.0464    2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    1.5825   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877   -2.5520    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17121

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)OC1=CC=C(NC(=N)NC(=N)N2CCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)

> <INCHI_KEY>
NGFUHJWVBKTNOE-UHFFFAOYSA-N

> <FORMULA>
C13H16F3N5O

> <MOLECULAR_WEIGHT>
315.3

> <EXACT_MASS>
315.130694644

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9177342334046432

> <JCHEM_AVERAGE_POLARIZABILITY>
29.460599226948858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(pyrrolidine-1-carboximidoyl)-N-[4-(trifluoromethoxy)phenyl]guanidine

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.102557632666666

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.16928085593577

> <JCHEM_POLAR_SURFACE_AREA>
84.23

> <JCHEM_REFRACTIVITY>
93.58699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-cyclopropyl-N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}carbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$