8614
  -OEChem-05201911323D

 22 22  0     0  0  0  0  0  0999 V2000
   -0.8574   -2.8196   -0.2384 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -0.2516   -1.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -0.9121    1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492   -0.0277    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    0.9808    0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060    0.2420   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853    0.2886   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    1.1354   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802   -0.9546   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636    1.4603   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -0.9329    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956    1.4820    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699    0.2853    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    0.0241    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    2.0812    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160    1.1605   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408    1.3860    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    2.4035   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593   -1.8516    0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084    2.4305    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    0.3025    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980   -1.6242    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15445

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CNC(=O)C1=CC=CC=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

> <INCHI_KEY>
CORFWQGVBFFZHF-UHFFFAOYSA-N

> <FORMULA>
C9H8INO3

> <MOLECULAR_WEIGHT>
305.071

> <EXACT_MASS>
304.95489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
22.866968336203342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-iodophenyl)formamido]acetic acid

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.4544899626666665

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.605831588811062

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6524442101532015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6680057814217681

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
59.48020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 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

$$$$