NA4
  Mrv0541 02241213582D          

 26 27  0  0  0  0            999 V2000
   -0.2451    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    1.7645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -0.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    0.5270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    0.1145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3273    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    0.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -0.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174   -1.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5319   -0.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    0.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  6  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08251

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(O)=O)(NC(=O)C1=CN=CC(=C1)C1=CC=C(C=C1)C(O)=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1

> <INCHI_KEY>
JNRAPROKLOUIRA-AWEZNQCLSA-N

> <FORMULA>
C17H14N2O6

> <MOLECULAR_WEIGHT>
342.3029

> <EXACT_MASS>
342.08518619

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9985301430846685

> <JCHEM_AVERAGE_POLARIZABILITY>
33.48475524485342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}pyridin-3-yl)benzoic acid

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-0.13159230270119737

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.29255233682619

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7025429513162544

> <JCHEM_PKA_STRONGEST_BASIC>
2.9160001551273123

> <JCHEM_POLAR_SURFACE_AREA>
133.66

> <JCHEM_REFRACTIVITY>
85.9571

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08251

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID

$$$$