547
  Mrv0541 02241213142D          

 30 34  0  0  0  0            999 V2000
    2.3376   -4.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -5.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -4.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -4.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -3.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -4.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -5.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -4.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -3.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309   -3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -4.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -5.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -5.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -4.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -3.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -3.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -2.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -1.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  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 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07146

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CN1CCNCC1)NC1=CC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28)

> <INCHI_KEY>
QUIQCYFSBGOBKE-UHFFFAOYSA-N

> <FORMULA>
C25H26N4O

> <MOLECULAR_WEIGHT>
398.5001

> <EXACT_MASS>
398.210661474

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9960693694720194

> <JCHEM_AVERAGE_POLARIZABILITY>
45.2416314234726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-diphenyl-N-[2-(piperazin-1-yl)ethyl]furo[2,3-b]pyridin-4-amine

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.4521049836666666

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.239594460870252

> <JCHEM_POLAR_SURFACE_AREA>
53.330000000000005

> <JCHEM_REFRACTIVITY>
121.81299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07146

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE

$$$$