RXB
  Mrv0541 02241214082D          

 28 30  0  0  0  0            999 V2000
   -1.9123    3.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    3.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    3.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    0.2244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -1.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -1.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6601   -0.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -1.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -3.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -0.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 22  1  0  0  0  0
 17 28  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08497

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](OC(C)=O)(C(=O)NC1=CC=CC2=C1C(=O)C(=O)NC2=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1

> <INCHI_KEY>
NKBDSMREMMRFSI-INIZCTEOSA-N

> <FORMULA>
C19H14N2O6

> <MOLECULAR_WEIGHT>
366.3243

> <EXACT_MASS>
366.08518619

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9685109163433329

> <JCHEM_AVERAGE_POLARIZABILITY>
34.92674958902448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(S)-phenyl[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]methyl acetate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.001098930666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.117113057541717

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.513738931162028

> <JCHEM_PKA_STRONGEST_BASIC>
-7.002492129914741

> <JCHEM_POLAR_SURFACE_AREA>
118.64000000000001

> <JCHEM_REFRACTIVITY>
94.33090000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08497

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate

$$$$