4826
  -OEChem-11191922213D

 37 37  0     1  0  0  0  0  0999 V2000
    0.9001    0.1186    0.4069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -1.0828    0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -2.2135    0.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    1.9101   -0.1392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -4.1128   -0.9306 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    1.2526   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -0.0124    0.3597 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4309    1.5131   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042    2.4914    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216    1.0974   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -0.3274    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -0.9674    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -0.0774    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -0.3268    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115    1.1610   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685   -3.2294   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860    0.6921    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120    2.1134   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.8128   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    2.3741   -2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    0.6450   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    1.7219   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945    3.3996    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    2.6428    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795    2.4219    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885    0.1934   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    1.0428    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679    1.9513   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -0.4743    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    0.4707    2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -1.2396    2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -1.9949    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027   -2.3116    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -1.2826    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.4081   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    0.5502    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    3.0945   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5 16  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06762

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(N\C(NC#N)=N\C1=CC=NC=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)

> <INCHI_KEY>
IVVNZDGDKPTYHK-UHFFFAOYSA-N

> <FORMULA>
C13H19N5

> <MOLECULAR_WEIGHT>
245.33

> <EXACT_MASS>
245.164045632

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.30580208942726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.9358666239999998

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.794247694497937

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.284053190520932

> <JCHEM_PKA_STRONGEST_BASIC>
8.157498314073473

> <JCHEM_POLAR_SURFACE_AREA>
73.1

> <JCHEM_REFRACTIVITY>
73.0447

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$