8593
  -OEChem-10061700243D

 30 32  0     0  0  0  0  0  0999 V2000
    2.2549    2.8120    1.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    2.9466   -1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -1.2666    0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -0.1629   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -1.3266    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -0.0474   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    1.0798   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1171    1.1450   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -0.0681   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -0.2627   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -2.5610    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -1.5101   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -2.6604    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601   -0.0956   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -0.0612    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956    2.3458   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3548   -0.1160   -1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -0.0816    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481   -0.1089    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    2.1003   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    0.6197   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -3.4772    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183   -1.5836   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   -3.6379    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -0.1021   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -0.0406    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9011   -0.1374   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867   -0.0763    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1341   -0.1249    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    3.6624    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 30  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13551

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC(=NC2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,(H,18,19)

> <INCHI_KEY>
YTRMTPPVNRALON-UHFFFAOYSA-N

> <FORMULA>
C16H11NO2

> <MOLECULAR_WEIGHT>
249.269

> <EXACT_MASS>
249.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.58871883735901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylquinoline-4-carboxylic acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.821559067000001

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.571710865307206

> <JCHEM_PKA_STRONGEST_BASIC>
1.255840339772059

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
71.9997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tervalon

> <JCHEM_VEBER_RULE>
0

$$$$