449582
  -OEChem-10311712363D

 32 32  0     1  0  0  0  0  0999 V2000
   -3.0505   -3.2961    0.1992 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -1.2456    0.1684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    0.1922    0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    1.5782   -0.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -2.1817    0.1784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -0.7372    0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    1.4982    2.1270 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -0.1468    0.1096 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2622    0.5877   -1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -0.7389    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -0.2943   -2.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -1.0733    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    0.7744    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    0.2815   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727    2.7563   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -1.9387    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519    3.9839   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    1.3887   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    1.1114   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    0.0330    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -1.1992    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -1.5242   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -2.1978    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    0.3027   -3.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411   -1.1214   -2.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687   -0.7034   -2.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    2.8558    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931    2.7064   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    1.6414   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    3.9295   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    4.0816    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    4.8889   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07551

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC1=NC(Cl)=NC(NC(C)(CC)C#N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1

> <INCHI_KEY>
IUCVBFHDSFSEIK-JTQLQIEISA-N

> <FORMULA>
C10H15ClN6

> <MOLECULAR_WEIGHT>
254.719

> <EXACT_MASS>
254.104672217

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.00266512580952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.484203314

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.691303571116542

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.3986828844777

> <JCHEM_PKA_STRONGEST_BASIC>
0.5659886160050501

> <JCHEM_POLAR_SURFACE_AREA>
86.52000000000001

> <JCHEM_REFRACTIVITY>
71.8435

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile

> <JCHEM_VEBER_RULE>
0

$$$$