1649
  -OEChem-10051719463D

 17 18  0     0  0  0  0  0  0999 V2000
    4.1115    0.2142    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -0.1890    0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4560    1.7068    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    1.7276   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    1.6909   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    0.4479   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2144   -0.3875    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    0.3812   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.2635   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -1.7711    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    0.5045    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -1.6728   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718   -2.3893   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -2.3348    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768   -2.2728   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -3.4783   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    2.6345   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <DATABASE_ID>
DB01997

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
BrC1=NNC2=C1C=CC=C2N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)

> <INCHI_KEY>
NFSTZPMYAZRZPC-UHFFFAOYSA-N

> <FORMULA>
C7H4BrN3O2

> <MOLECULAR_WEIGHT>
242.03

> <EXACT_MASS>
240.948689034

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0023096437120311637

> <JCHEM_AVERAGE_POLARIZABILITY>
17.911893188555084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromo-7-nitro-1H-indazole

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.210566517333333

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.635447726834386

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7898529180493404

> <JCHEM_POLAR_SURFACE_AREA>
74.5

> <JCHEM_REFRACTIVITY>
51.8628

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$