444704
  Mrv0541 02241213272D          

 23 26  0  0  1  0            999 V2000
    3.9904   -0.6931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    1.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024    0.5711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    0.0862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0646    0.0874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0675    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105   -0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475    1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225    1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -1.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  1  0  0  0
  7  9  1  0  0  0  0
  7 14  1  6  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07473

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)[C@@H]1CS[C@]2(N1C(=O)C1=CC=CC=C21)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3/t15-,18+/m0/s1

> <INCHI_KEY>
JYIHODAXBBPFQF-MAUKXSAKSA-N

> <FORMULA>
C18H15NO3S

> <MOLECULAR_WEIGHT>
325.382

> <EXACT_MASS>
325.077264041

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.283465147841438e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.09408158941193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3R,9bR)-5-oxo-9b-phenyl-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.4524676503333334

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4836602697290893

> <JCHEM_POLAR_SURFACE_AREA>
46.61000000000001

> <JCHEM_REFRACTIVITY>
88.84570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07473

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER

$$$$