132
  Mrv0541 02231217142D          

 26 29  0  0  0  0            999 V2000
    3.0137   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992   -1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -0.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    1.0240    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.2934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098    0.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973    1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    2.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    2.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473    1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -1.4510    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
DB03865

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])C1=CC2=C(NC(=C2)C2=CC=CC(=C2O)C2=CC=CC=C2)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1

> <INCHI_KEY>
FEKRWNWZMOSVBX-UHFFFAOYSA-O

> <FORMULA>
C21H17ClN3O

> <MOLECULAR_WEIGHT>
362.832

> <EXACT_MASS>
362.106014888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9948560749105393

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74149680955791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino(6-chloro-2-{2-hydroxy-[1,1'-biphenyl]-3-yl}-1H-indol-5-yl)methylidene]azanium

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
3.9732921997274913

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.802339527247891

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.268178370828773

> <JCHEM_PKA_STRONGEST_BASIC>
10.062519407113692

> <JCHEM_POLAR_SURFACE_AREA>
87.63000000000001

> <JCHEM_REFRACTIVITY>
116.5526

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03865

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00023

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-Chloro-2-(2-Hydroxy-Biphenyl-3-Yl)-1h-Indole-5-Carboxamidine

$$$$