4PY
  Mrv0541 02241213132D          

 30 34  0  0  0  0            999 V2000
    2.8551   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    0.9041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6952    3.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    3.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    5.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    4.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    4.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033    5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    6.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -1.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    0.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    2.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    3.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923    4.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    4.0426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    5.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    6.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7283    5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    6.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    6.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    1.0255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  3  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  6  0  0  0
  5 30  1  6  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  6 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  2  0  0  0  0
  8 23  1  0  0  0  0
  8 10  1  0  0  0  0
  9 24  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 26  1  0  0  0  0
 12 28  2  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07124

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(COC1=CN=CC(=C1)C1=NCC2=NN=CC2=C1)CC1=C2C=CCC=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2/t17-/m0/s1

> <INCHI_KEY>
CCIACUJJBPSOHE-KRWDZBQOSA-N

> <FORMULA>
C22H20N6O

> <MOLECULAR_WEIGHT>
384.4338

> <EXACT_MASS>
384.169859292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1609258722333156

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88986110729101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(6H-indol-3-yl)-3-[(5-{7H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propan-2-amine

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
-0.008304440999999163

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.843551323291322

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.331914606970148

> <JCHEM_PKA_STRONGEST_BASIC>
9.49594572577598

> <JCHEM_POLAR_SURFACE_AREA>
97.58

> <JCHEM_REFRACTIVITY>
115.7251

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07124

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE

$$$$