4369414
  -OEChem-10051720383D

 40 42  0     1  0  0  0  0  0999 V2000
    2.4238   -3.0293    1.4066 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9711   -0.6519   -1.1257 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432   -0.7919    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028    0.7556   -1.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -1.4605   -2.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290    1.2484    0.6502 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7398    2.4643   -0.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    4.4383   -0.5913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    4.0796   -1.4174 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057   -1.4060   -0.9806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442   -4.4152   -1.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    1.2634    1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267    0.7069    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182    0.0723    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -0.6533    1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    1.5610    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -0.8628    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -0.1563   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -1.1691    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    1.0452    0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.3198    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    3.4460    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810    2.8823   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -2.0264    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336   -1.3197   -1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790   -2.2548   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768   -3.4464   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    0.7518    2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    2.2935    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -1.3125    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    2.6278    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -0.7205    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    0.5469   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    1.7340    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721    3.4033    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821    2.3088   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -2.7433    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -1.4846   -2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5055   -2.4226   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2022   -0.9224   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 27  3  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 24  1  0  0  0  0
 17 32  1  0  0  0  0
 18 25  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04600

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)OC1=CC=C(CN(N2C=NN=C2)C2=CC=C(C=C2)C#N)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)

> <INCHI_KEY>
GHDKYBCUDPSXGJ-UHFFFAOYSA-N

> <FORMULA>
C16H13BrN6O3S

> <MOLECULAR_WEIGHT>
449.282

> <EXACT_MASS>
447.995321649

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005704109199442242

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52046005526234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.3698873663333329

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20481857996781

> <JCHEM_PKA_STRONGEST_BASIC>
2.7489894746951666

> <JCHEM_POLAR_SURFACE_AREA>
127.13

> <JCHEM_REFRACTIVITY>
115.59070000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$