59831280
  -OEChem-07171912043D

 31 33  0     1  0  0  0  0  0999 V2000
   -0.4157    0.3995   -2.1588 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -1.9437    2.3344 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436    1.8614   -0.7221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -3.3666   -0.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -1.5096   -1.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788   -0.4128    0.7727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5969    0.5839   -0.8348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0362    0.8060   -1.2844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3771   -0.3039    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671    0.0856   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167   -0.9169    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -0.7223    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    0.5217    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.1110    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    1.8808    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -1.3383    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    1.0594    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    2.8294    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812    2.4187    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469   -2.0432   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    0.8737   -2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010    0.2185   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892   -1.2310    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -1.1919    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    2.2488    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -1.8478    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -1.4695    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    0.7563    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    3.8883    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    3.1574    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -3.8237   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02619

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC2OC12Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO3/c15-9-5-6-11-14(16,20-11)13(9)17-10-4-2-1-3-8(10)7-12(18)19/h1-6,11,17H,7H2,(H,18,19)

> <INCHI_KEY>
FFEFAUPXSXXFBD-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl2NO3

> <MOLECULAR_WEIGHT>
312.15

> <EXACT_MASS>
311.0115986

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
28.580398789140947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-({1,3-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl}amino)phenyl]acetic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.597505410666667

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.3459628903563

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.156507344755071

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1013902080870226

> <JCHEM_POLAR_SURFACE_AREA>
61.86

> <JCHEM_REFRACTIVITY>
79.96360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-2-[(3-{[2-(carboxymethyl)phenyl]amino}-2,4-dichloro-6-hydroxyphenyl)sulfanyl]-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$