RBS
  Mrv0541 02241214062D          

 22 24  0  0  0  0            999 V2000
   -1.6561   -1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -0.1202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -0.5327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -1.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    0.7048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307    1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08462

> <DATABASE_NAME>
drugbank

> <SMILES>
C=CC(=O)NC1=CC=C2N=CN=C(NC3=CC=CC=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21)

> <INCHI_KEY>
JGWHILNNHLDARR-UHFFFAOYSA-N

> <FORMULA>
C17H14N4O

> <MOLECULAR_WEIGHT>
290.3193

> <EXACT_MASS>
290.11676109

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015985128566835779

> <JCHEM_AVERAGE_POLARIZABILITY>
31.02354386235573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(phenylamino)quinazolin-6-yl]prop-2-enamide

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.453449218

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.301006624572924

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.435818820542728

> <JCHEM_PKA_STRONGEST_BASIC>
3.988651577953805

> <JCHEM_POLAR_SURFACE_AREA>
66.91

> <JCHEM_REFRACTIVITY>
87.11090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08462

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE

$$$$