24779678
  -OEChem-10051721183D

 41 44  0     0  0  0  0  0  0999 V2000
    2.1777    0.5074   -0.6752 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -1.1330   -0.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    1.0755   -0.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    0.2057   -0.6098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6939   -0.6116    0.2999 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -2.1437   -0.4933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    1.6288    0.4660 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418    0.5678    1.5503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685   -4.5105    0.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    1.8561   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    1.8954   -1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    0.2041   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    1.2287   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.5334    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391    0.6520    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -2.9089    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853    1.4340    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271   -3.2276   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6458    1.5442    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -0.1583    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315    2.2610    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336    0.7435   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -3.7904    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051    2.1771    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5071    0.6596   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3928    1.3764   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    2.4005   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    2.3694    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    2.9400   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    1.4201   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345   -0.2450   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591   -0.2091   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    2.1613    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -4.2026   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435    2.5506    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3069   -0.9531    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635    2.8881    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    0.1946   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5948    2.7354    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869    0.0413   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4622    1.3122   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  4 32  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  2  0  0  0  0
  9 23  3  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08345

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N#CC1=C2N=C(NC3=CC=CC=C3)N=C(NCCC3=CN=CN3)N2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)

> <INCHI_KEY>
IWUUKHQIKFHWIW-UHFFFAOYSA-N

> <FORMULA>
C17H15N9

> <MOLECULAR_WEIGHT>
345.3613

> <EXACT_MASS>
345.145041525

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6635225819045308

> <JCHEM_AVERAGE_POLARIZABILITY>
35.42855759831304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.6842530543333334

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.512243750249358

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.068409864967556

> <JCHEM_PKA_STRONGEST_BASIC>
7.294916532327259

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
109.0789

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$