809
  Mrv0541 02241213182D          

 25 28  0  0  0  0            999 V2000
    0.6500   -2.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -1.1519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    0.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -3.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -0.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    2.6980    0.0000 C   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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07257

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(CCO)C2=C1C=C(C1=C2C(=O)NC1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C19H15ClN2O3/c1-22-9-10(6-7-23)15-14(22)8-12(11-4-2-3-5-13(11)20)16-17(15)19(25)21-18(16)24/h2-5,8-9,23H,6-7H2,1H3,(H,21,24,25)

> <INCHI_KEY>
WHMQZCPGFZBLBG-UHFFFAOYSA-N

> <FORMULA>
C19H15ClN2O3

> <MOLECULAR_WEIGHT>
354.787

> <EXACT_MASS>
354.077120063

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.08022154165144976

> <JCHEM_AVERAGE_POLARIZABILITY>
36.26242056795293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methyl-1H,2H,3H,6H-pyrrolo[3,4-e]indole-1,3-dione

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.788442573

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.794409989783436

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.059477511948321

> <JCHEM_PKA_STRONGEST_BASIC>
-2.464233747445572

> <JCHEM_POLAR_SURFACE_AREA>
71.33000000000001

> <JCHEM_REFRACTIVITY>
96.8099

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07257

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione

$$$$