2187
  -OEChem-01281918363D

 41 42  0     0  0  0  0  0  0999 V2000
   -3.3646   -0.2989   -0.4641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -1.3975    0.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868   -2.5830   -0.9327 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719    3.2156    2.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8415    0.4715    0.9118 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -2.3341    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    2.5999   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -1.1481   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    1.2363   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    0.1272    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -0.2052   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -1.3143   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081    1.0701   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -0.3826   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -3.7115    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -2.2006    1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    3.7669   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    2.6853   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   -2.4881   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    2.9621    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    0.8061   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501   -0.8770    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    0.2566    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -2.2884   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    1.9067   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    0.3858   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -1.3526   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -3.9403   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709   -3.7376    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -4.5320    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406   -1.3345    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -2.0883    2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -3.0830    2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    3.8420   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    3.6429   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    4.7351   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    2.0016   -0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064    2.4338   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233    3.6936   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    1.7998   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1863   -1.4997    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  2  0  0  0  0
  3 19  3  0  0  0  0
  4 20  3  0  0  0  0
  5 21  2  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01217

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3

> <INCHI_KEY>
YBBLVLTVTVSKRW-UHFFFAOYSA-N

> <FORMULA>
C17H19N5

> <MOLECULAR_WEIGHT>
293.3663

> <EXACT_MASS>
293.164045633

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.96544035444743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(1-cyano-1-methylethyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]phenyl]-2-methylpropanenitrile

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
3.0284548219999996

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9978867807338194

> <JCHEM_POLAR_SURFACE_AREA>
78.29

> <JCHEM_REFRACTIVITY>
97.4729

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitoxantrone

> <JCHEM_VEBER_RULE>
0

$$$$