6419766
  -OEChem-10051721213D

 38 41  0     0  0  0  0  0  0999 V2000
   -1.9508    0.5797    0.4563 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -0.2955    0.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    1.1624   -0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593   -2.2820   -0.5264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -1.5909   -0.4578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962    2.0943    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653    0.7958    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    2.2310   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -0.0427    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985   -0.4942    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    3.2188    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   -1.1819    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    3.5153   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -0.4274    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -1.6291    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    4.4905   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    4.6386   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335   -1.0539    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -2.4260   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9766   -2.2169    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -2.1584    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   -3.5305   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148   -3.3969    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    1.3253    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    3.1446    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    3.6583   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996    0.3576    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    5.3615   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    5.6277   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -3.1976   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286   -0.1052    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -2.5619   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9803   -3.1574    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938   -1.5398    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3290   -2.4201   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141   -2.0551    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -4.4945   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7779   -4.2569   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08454

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(NC2=C3C=CC=CC3=NC(=N2)C2=CC=CC=C2)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)

> <INCHI_KEY>
JYCUVOXSZBECAY-UHFFFAOYSA-N

> <FORMULA>
C18H15N5

> <MOLECULAR_WEIGHT>
301.3452

> <EXACT_MASS>
301.132745505

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00021104116205142347

> <JCHEM_AVERAGE_POLARIZABILITY>
33.537385522899996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.801885142

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.482864939576565

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.80716511685861

> <JCHEM_PKA_STRONGEST_BASIC>
3.3208479166687415

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
102.16190000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$