991
  Mrv0541 02231215432D          

 26 29  0  0  0  0            999 V2000
    2.0534   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -1.7046    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -1.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823   -0.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    0.7704    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1602   -1.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    0.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    0.5494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8871    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432    2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156    2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  2  10   1  21  -1
M  END
> <DATABASE_ID>
DB01771

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=[NH2+])C1=C(Cl)C=C2NC(=CC2=C1)C1=CC=CC(OC2CCCC2)=C1[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)

> <INCHI_KEY>
QXAURVOBXQBPAP-UHFFFAOYSA-N

> <FORMULA>
C20H20ClN3O2

> <MOLECULAR_WEIGHT>
369.845

> <EXACT_MASS>
369.124404606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971409093438199

> <JCHEM_AVERAGE_POLARIZABILITY>
40.25432211012153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-6-chloro-1H-indol-2-yl}-6-(cyclopentyloxy)benzen-1-olate

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
3.5891561001243066

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.757121531255663

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.490081797002716

> <JCHEM_PKA_STRONGEST_BASIC>
10.142514401915756

> <JCHEM_POLAR_SURFACE_AREA>
99.69000000000001

> <JCHEM_REFRACTIVITY>
124.84309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01771

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00350

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_10991

$$$$