RXC
  Mrv0541 02241214082D          

 29 31  0  0  0  0            999 V2000
   -2.1607    2.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    2.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    2.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    1.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    0.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -1.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -1.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4116   -0.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    0.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -1.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -3.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -0.5434    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 29  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 28  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  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08498

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1

> <INCHI_KEY>
OVSAMUIBGQSLDC-INIZCTEOSA-N

> <FORMULA>
C19H13ClN2O6

> <MOLECULAR_WEIGHT>
400.769

> <EXACT_MASS>
400.046213865

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9685109169461757

> <JCHEM_AVERAGE_POLARIZABILITY>
37.06750915326146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.6051436069999996

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.11709103588584

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.513738928095249

> <JCHEM_PKA_STRONGEST_BASIC>
-7.002503561480599

> <JCHEM_POLAR_SURFACE_AREA>
118.64000000000001

> <JCHEM_REFRACTIVITY>
99.13570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08498

> <DRUG_GROUPS>
experimental

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

$$$$