5326977
  -OEChem-10051720403D

 19 20  0     0  0  0  0  0  0999 V2000
   -1.3235    3.2775    0.0023 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -3.2724    0.0008 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851    1.1661   -0.0071 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -2.1354    0.0029 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.8031   -0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    1.4359    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -0.7551    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    0.8531    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -0.5145    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    1.3886    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576   -1.4163   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    0.4350    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    0.4767    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -0.9012   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140   -0.8412   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    2.4286    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222   -1.3990   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248   -1.4020    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992   -0.7116   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04720

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSC1=NC2=C(N1)C(Br)=C(Br)C(Br)=C2Br

> <INCHI_IDENTIFIER>
InChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)

> <INCHI_KEY>
ZIGJZZDDPXRGTL-UHFFFAOYSA-N

> <FORMULA>
C8H4Br4N2S

> <MOLECULAR_WEIGHT>
479.812

> <EXACT_MASS>
475.682869416

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011312783113215505

> <JCHEM_AVERAGE_POLARIZABILITY>
31.126439124027762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,7-tetrabromo-2-(methylsulfanyl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.646981643666667

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.936621180136736

> <JCHEM_PKA_STRONGEST_BASIC>
3.100712062048596

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
77.6919

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$