LI7
  Mrv0541 02231217052D          

 18 20  0  0  0  0            999 V2000
    1.8004    0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225   -1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    0.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    1.5101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -0.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815   -1.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   -1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  8 13  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03650

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)\N=C1/C(=O)NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N2O2/c17-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)16-14(13)18/h1-8,17H,(H,15,16,18)

> <INCHI_KEY>
ZJASRZFZRYISET-UHFFFAOYSA-N

> <FORMULA>
C14H10N2O2

> <MOLECULAR_WEIGHT>
238.2414

> <EXACT_MASS>
238.074227574

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06641092583113979

> <JCHEM_AVERAGE_POLARIZABILITY>
24.78428936728715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-3-[(4-hydroxyphenyl)imino]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.809736807666666

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.062670706748966

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.154088694077531

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4473573180367797

> <JCHEM_POLAR_SURFACE_AREA>
61.69

> <JCHEM_REFRACTIVITY>
71.20150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03650

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02029

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One

$$$$