Mrv0541 05031422532D          

 35 39  0  0  0  0            999 V2000
    4.2468    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    3.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600    2.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219    1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    1.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7248    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629    1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9798   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613    4.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277   -0.8702    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.7867   -0.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    4.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    4.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    3.3960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613    3.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 14  2  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  2  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24  7  1  0  0  0  0
 24 15  2  0  0  0  0
 25  8  1  0  0  0  0
 26 15  1  0  0  0  0
 26 25  2  0  0  0  0
 27 21  1  0  0  0  0
 28 17  2  0  0  0  0
 29 27  2  0  0  0  0
 30 27  1  0  0  0  0
 31 18  2  0  0  0  0
 31 25  1  0  0  0  0
 32 11  1  0  0  0  0
 32 12  1  0  0  0  0
 32 17  1  0  0  0  0
 33 16  1  0  0  0  0
 33 18  1  0  0  0  0
 33 26  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 28  1  0  0  0  0
M  CHG  1  29   1
M  END
> <DATABASE_ID>
DB03373

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N=C(C)N1CCC(CC1)OC1=CC2=C(C=C1)N=C(C)N2CC1=CC2=C(C=C1)C=CC(=C2)C(N)=[NH2+]

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16H2,1-2H3,(H3,29,30)/p+1/b28-17-

> <INCHI_KEY>
JABMRQOJSAZJAD-QRQIAZFYSA-O

> <FORMULA>
C27H31N6O

> <MOLECULAR_WEIGHT>
455.5746

> <EXACT_MASS>
455.255934644

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.1195635641818997

> <JCHEM_AVERAGE_POLARIZABILITY>
51.6808347945437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{amino[7-({6-[(1-ethanimidoylpiperidin-4-yl)oxy]-2-methyl-1H-1,3-benzodiazol-1-yl}methyl)naphthalen-2-yl]methylidene}azanium

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.498753856

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.450702636948305

> <JCHEM_POLAR_SURFACE_AREA>
105.74999999999999

> <JCHEM_REFRACTIVITY>
156.89669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03373

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00295

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ZK-806711

$$$$