NNB
  Mrv0541 02241213592D          

 24 26  0  0  0  0            999 V2000
    2.6547   33.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   33.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   34.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   34.9071    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   34.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   34.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   33.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   33.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981   33.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981   34.4946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126   33.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2271   33.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9415   33.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560   33.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4097   33.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812   32.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617   33.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7867   33.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1992   34.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7867   35.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617   35.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   34.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   34.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291   35.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 17  2  0  0  0  0
 23 24  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08281

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC1=CC=C(NC(=S)OCCN2C(=O)C3=C(C=CC=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13BrN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)

> <INCHI_KEY>
BDVAWAILQCYMQE-UHFFFAOYSA-N

> <FORMULA>
C17H13BrN2O3S

> <MOLECULAR_WEIGHT>
405.266

> <EXACT_MASS>
403.983025629

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6852099567099311

> <JCHEM_AVERAGE_POLARIZABILITY>
36.53350309433199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-bromophenyl)[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]carbothioamide

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
4.234443689666666

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.662197319145709

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8074817752368988

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
100.40079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08281

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate

$$$$