24905142
  -OEChem-02092019263D

 41 45  0     0  0  0  0  0  0999 V2000
   -2.1911   -0.1820    0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -0.8261   -0.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    2.0727    0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728    3.7332    0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    3.1424   -0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762   -0.5211   -1.7232 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -1.0015   -0.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745   -0.9792    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554   -1.9620    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -1.8296   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730   -3.3504    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -3.0978   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671    1.1748    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    1.4379   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    0.1658   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -0.1390   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    2.7733    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.3397    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    3.3290    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8741   -0.2396   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213   -0.6348    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8879   -0.7056   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -0.8996    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259   -1.1211    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719   -0.2326    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4603   -1.7470    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -1.8950    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7667   -2.0839   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3338   -1.3056   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -4.0449    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -3.7669    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680   -3.9329   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472   -2.9235   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -0.2713    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -0.0880   -2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964    4.1227    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597    2.4500   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    4.1248   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -0.9263    2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232   -1.1138   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541   -1.3533    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  2  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5 17  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  2  0  0  0  0
  7 22  1  0  0  0  0
  7 24  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 36  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08052

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NVRXTLZYXZNATH-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1=NC=NC2=C1C(=NN2C1CCCC1)C1=CC2=C(NC=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)

> <INCHI_KEY>
NVRXTLZYXZNATH-UHFFFAOYSA-N

> <FORMULA>
C17H17N7

> <MOLECULAR_WEIGHT>
319.3638

> <EXACT_MASS>
319.154543579

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005438028930709258

> <JCHEM_AVERAGE_POLARIZABILITY>
34.57375530783874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopentyl-3-{1H-pyrrolo[2,3-b]pyridin-5-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.265796200333333

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.648331162152875

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.947338835049106

> <JCHEM_PKA_STRONGEST_BASIC>
3.7403646339095706

> <JCHEM_POLAR_SURFACE_AREA>
98.30000000000001

> <JCHEM_REFRACTIVITY>
102.9795

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$