24748573
  -OEChem-05201911263D

 37 40  0     0  0  0  0  0  0999 V2000
    3.7951    3.0592   -2.1333 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930    2.9349   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    4.0382    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062    0.2545    0.4570 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -0.9315    0.6151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255   -4.5335   -0.5078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -0.8483   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -2.1034   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -2.1393    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    0.3022    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -0.9402    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -0.6912   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546    1.5367    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -3.3467    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801   -3.3487   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258    1.6730    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    0.5560   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    0.0399    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -4.5008   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    0.9578   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    0.0900    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    2.9814    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626    1.9259   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177    1.0580    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    1.9759   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019   -1.5441   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572    2.4167    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719   -3.4218    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -1.6770    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440   -3.4433   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580    0.6050   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -5.4584   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    0.9194   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   -0.6181    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0885    1.0971    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8544    2.7247   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6062    3.8221    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 22  1  0  0  0  0
  2 37  1  0  0  0  0
  3 22  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 19  2  0  0  0  0
 14 28  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  2  0  0  0  0
 21 34  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15408

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC2=C(C=C1)C1=C(C=CN=C1)C(NC1=CC(Cl)=CC=C1)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)

> <INCHI_KEY>
MUOKSQABCJCOPU-UHFFFAOYSA-N

> <FORMULA>
C19H12ClN3O2

> <MOLECULAR_WEIGHT>
349.77

> <EXACT_MASS>
349.06180435

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
35.31052589880835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3-chlorophenyl)amino]benzo[c]2,6-naphthyridine-8-carboxylic acid

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.2903040120839275

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.988911966733893

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0153200514962295

> <JCHEM_PKA_STRONGEST_BASIC>
4.613079902916225

> <JCHEM_POLAR_SURFACE_AREA>
75.11

> <JCHEM_REFRACTIVITY>
95.1333

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$