134511
  -OEChem-04112219313D

 35 35  0     1  0  0  0  0  0999 V2000
   -1.5611    2.7268   -1.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185    2.9617   -0.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240    0.8189    2.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -2.0809    0.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -2.9361   -0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -1.9783    1.1493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    1.0938    0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446   -2.5433   -1.3824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    1.4481    0.5211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4364    0.2131    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -0.5650   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302    2.4585   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    0.8047    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1155    0.4832    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -1.7975   -0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   -0.8212   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    1.5289    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6623   -1.0922   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173    1.2578   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563   -0.0526   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -1.9284    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    1.9549    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546   -0.4533    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    0.5235    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    0.0549   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -0.8877   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656    1.0512   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    2.5517    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -2.1035   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137    2.0671   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177   -0.2636   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    3.3650   -2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970   -3.3916   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -2.2800   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -3.6766   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5 21  1  0  0  0  0
  5 35  1  0  0  0  0
  6 21  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01120

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)CCC(NC(=O)C1=C(C=CC=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O6/c14-10(16)6-5-9(13(20)21)15-11(17)7-3-1-2-4-8(7)12(18)19/h1-4,9H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)(H,20,21)

> <INCHI_KEY>
ZIMWCUUEMGFXNW-UHFFFAOYSA-N

> <FORMULA>
C13H14N2O6

> <MOLECULAR_WEIGHT>
294.263

> <EXACT_MASS>
294.085186179

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04835198354186669

> <JCHEM_AVERAGE_POLARIZABILITY>
27.733225370753164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-carbamoyl-1-carboxypropyl)carbamoyl]benzoic acid

> <JCHEM_LOGP>
-0.4082006839999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.0728337227295865

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0551907064704515

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3761827186522158

> <JCHEM_POLAR_SURFACE_AREA>
146.79

> <JCHEM_REFRACTIVITY>
70.4804

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-carbamoyl-1-carboxypropyl)carbamoyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$