5278689
  -OEChem-10051721173D

 37 39  0     0  0  0  0  0  0999 V2000
   -3.4054   -4.1593    0.6449 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    4.1845   -1.1089 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    2.2107    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255    2.1525   -0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -0.6585    2.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    1.0888    0.9769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    1.6888   -0.8684 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    2.2406    1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -0.2037   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -1.0443    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337    1.1755   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -0.2146    1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631    3.0433    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -0.6912   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620   -2.4168    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -2.0792   -1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -2.9337   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    2.6198   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128    0.3247   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215   -0.5408   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -0.1103    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691   -1.8837   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943   -1.4531    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -2.3399    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235    2.8697    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435    1.8971    2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    3.4435   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    3.8778    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -0.0348   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -3.0739    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -2.5082   -2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -4.0094   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    1.9918   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847   -0.1952   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    0.5547    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472   -2.5616   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -1.7908    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 18  2  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08281

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BDVAWAILQCYMQE-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$