710
  Mrv0541 02241213162D          

 32 37  0  0  0  0            999 V2000
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   -2.8725   -0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0440   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    1.2936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    1.5485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364    0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    1.5485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    0.4686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    1.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994   -2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530   -2.5985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051   -1.9854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926   -1.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704   -2.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  2 26  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  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
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07213

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=NNN=C1C1=CC2=C(C=C1)C(=NN2)C1=CC2=C(N1)C=CC(CN1CCCCC1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)

> <INCHI_KEY>
FNWHPLLNMLOZTL-UHFFFAOYSA-N

> <FORMULA>
C24H25N7O

> <MOLECULAR_WEIGHT>
427.5016

> <EXACT_MASS>
427.212058457

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9886209456972248

> <JCHEM_AVERAGE_POLARIZABILITY>
48.289592853330774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-(3-{5-[(piperidin-1-yl)methyl]-1H-indol-2-yl}-1H-indazol-6-yl)-2H-1,2,3-triazol-4-yl]methanol

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.5035204901724613

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.260868948024457

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.914200580616283

> <JCHEM_PKA_STRONGEST_BASIC>
9.016609380580586

> <JCHEM_POLAR_SURFACE_AREA>
109.51

> <JCHEM_REFRACTIVITY>
126.15989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07213

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL

$$$$