P44
  Mrv0541 02241214022D          

 26 29  0  0  0  0            999 V2000
   -1.6674   -0.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -0.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683    0.6394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -0.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -1.8356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -2.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -3.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -3.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -3.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -2.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    0.6394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    2.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3 25  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08353

> <DATABASE_NAME>
drugbank

> <SMILES>
N#CC1=C2N=C(NCC3CCCCC3)N=C(NC3=CC=CC=C3)N2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25)

> <INCHI_KEY>
NCVMTHVSAJMOPI-UHFFFAOYSA-N

> <FORMULA>
C19H21N7

> <MOLECULAR_WEIGHT>
347.4169

> <EXACT_MASS>
347.185843707

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.546928549919333e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
37.82510613742062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(cyclohexylmethyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.2125723656666665

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.51896451510593

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.161616641367376

> <JCHEM_PKA_STRONGEST_BASIC>
0.3005671127961419

> <JCHEM_POLAR_SURFACE_AREA>
90.93

> <JCHEM_REFRACTIVITY>
112.51360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08353

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

$$$$