444703
  Mrv0541 02241213272D          

 20 23  0  0  1  0            999 V2000
    4.5933    0.5604    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -2.0398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356    0.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1107    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702    0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679   -0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051    1.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039   -0.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    2.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07472

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC=C1)[C@]12SCCN1C(=O)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/m1/s1

> <INCHI_KEY>
FQVDJZWFSZSGGA-QGZVFWFLSA-N

> <FORMULA>
C17H15NOS

> <MOLECULAR_WEIGHT>
281.372

> <EXACT_MASS>
281.087434797

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.734721418692017e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.29063860374776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9bR)-9b-(3-methylphenyl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-5-one

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.130055387666667

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0587509412752767

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
83.28790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07472

> <DRUG_GROUPS>
experimental

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

$$$$