38072
  -OEChem-10061700273D

 30 32  0     0  0  0  0  0  0999 V2000
   -0.1190   -3.2853    0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    4.3211   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922    2.6061    1.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178    0.7156   -0.4884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    0.1190   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    0.0343   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -1.2665   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192   -1.3534   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773   -2.0649    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651    2.1129   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    0.8357   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    0.6665   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -1.9112    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993   -2.0807    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807    0.1976   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723   -0.0543   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -1.1749    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263   -1.4268    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    3.0092    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    2.3838   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    2.3073   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    1.9121   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    1.7379   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -2.9813    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -3.1518    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984    0.7792   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276    0.4630   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -1.6682    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -1.9842    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    4.8950    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 19  1  0  0  0  0
  2 30  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13674

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CN1C2=CC=CC=C2C(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)

> <INCHI_KEY>
UOMKBIIXHQIERR-UHFFFAOYSA-N

> <FORMULA>
C15H11NO3

> <MOLECULAR_WEIGHT>
253.2527

> <EXACT_MASS>
253.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995250478519273

> <JCHEM_AVERAGE_POLARIZABILITY>
25.57105521363737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(9-oxo-9,10-dihydroacridin-10-yl)acetic acid

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.6009381866666663

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6768581416325596

> <JCHEM_PKA_STRONGEST_BASIC>
-3.175671366361697

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
70.04299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$