4300
  -OEChem-10051720523D

 35 36  0     0  0  0  0  0  0999 V2000
    5.6038   -2.5851   -0.9550 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3826    0.3770   -2.5658 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -2.2090    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -0.1165    2.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    0.1901   -0.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0676   -0.3037    1.5128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2652    0.0330   -0.7912 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    0.1494    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    1.4938   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.1215   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    1.3948    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852    0.0721    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750   -0.9987    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    0.3465   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026   -0.8996   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    0.2638   -1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   -0.0886    1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -0.0142    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    0.1960   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -0.1564    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0913    2.8267   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -0.0928    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464    2.2868    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905    0.3394   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627    0.4360   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799    0.4279   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -0.2087    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -0.3217    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194    2.8705   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    3.6274   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090    3.0253    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273   -2.1102    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0777   -0.3569    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518   -0.4114    2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2408   -0.0516   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6 22  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 22  2  0  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06857

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(I)=C(O)C(=C1)C(=O)NC1=CC(Cl)=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)

> <INCHI_KEY>
QKGFTDAISIBIBV-UHFFFAOYSA-N

> <FORMULA>
C15H13ClIN3O2

> <MOLECULAR_WEIGHT>
429.64

> <EXACT_MASS>
428.974097802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6163606789418153

> <JCHEM_AVERAGE_POLARIZABILITY>
34.83277454695727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.4872543793986037

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.687638497215929

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.206889595568917

> <JCHEM_PKA_STRONGEST_BASIC>
10.274032870344854

> <JCHEM_POLAR_SURFACE_AREA>
99.2

> <JCHEM_REFRACTIVITY>
108.45339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$