ABZ
  Mrv0541 02241213222D          

 27 30  0  0  0  0            999 V2000
    1.7414    1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    2.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -0.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -1.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -0.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165   -3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -3.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    1.4458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 27  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  3  0  0  0  0
M  END
> <DATABASE_ID>
DB07337

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(CC2=C3C=CNC3=CC=C2Cl)=NC(NC2=CC=C(C=C2)C#N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27)

> <INCHI_KEY>
SOKOHDQTKSROQZ-UHFFFAOYSA-N

> <FORMULA>
C19H14ClN7

> <MOLECULAR_WEIGHT>
375.814

> <EXACT_MASS>
375.09992119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08052829378409718

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73969023807344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.424715774333333

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.18199459607394

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.887718583173013

> <JCHEM_PKA_STRONGEST_BASIC>
5.963992878608699

> <JCHEM_POLAR_SURFACE_AREA>
116.30000000000001

> <JCHEM_REFRACTIVITY>
106.55940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07337

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE

$$$$