IP6
  Mrv0541 02241213472D          

 24 27  0  0  0  0            999 V2000
    2.9574   -1.2739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -2.5114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -2.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -1.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285   -0.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140    0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996    2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996    1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    3.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    3.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    3.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    3.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    2.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3294    2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 24  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  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
M  END
> <DATABASE_ID>
DB07993

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=CC=C1NCC1=CC=CC(=C1)C1=CC2=C(C=CN2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4/c21-20-18(5-2-9-23-20)24-13-14-3-1-4-16(11-14)17-7-6-15-8-10-22-19(15)12-17/h1-12,22,24H,13H2,(H2,21,23)

> <INCHI_KEY>
LPQUIIHPUGDHJK-UHFFFAOYSA-N

> <FORMULA>
C20H18N4

> <MOLECULAR_WEIGHT>
314.3837

> <EXACT_MASS>
314.153146596

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.929329645851795

> <JCHEM_AVERAGE_POLARIZABILITY>
35.80506371862696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N3-{[3-(1H-indol-6-yl)phenyl]methyl}pyridine-2,3-diamine

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.4643435646666667

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.291229680491675

> <JCHEM_PKA_STRONGEST_BASIC>
7.118932527929788

> <JCHEM_POLAR_SURFACE_AREA>
66.72999999999999

> <JCHEM_REFRACTIVITY>
99.94410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07993

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE

$$$$