CR3
  Mrv0541 02231216452D          

 25 28  0  0  0  0            999 V2000
    2.8151   -0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -1.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   -1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -1.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1007   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296   -0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -0.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    0.6012    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6016   -1.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -0.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    0.3801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    0.3801    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1254    1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9459    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  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 19  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  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  2   9   1  20  -1
M  END
> <DATABASE_ID>
DB03173

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O2/c21-20(22)12-8-9-16-13(10-12)11-17(23-16)15-6-3-7-18(19(15)24)25-14-4-1-2-5-14/h3,6-11,14,23-24H,1-2,4-5H2,(H3,21,22)

> <INCHI_KEY>
CFSQPEBVGUSQII-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O2

> <MOLECULAR_WEIGHT>
335.3996

> <EXACT_MASS>
335.163376931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9977320086314421

> <JCHEM_AVERAGE_POLARIZABILITY>
37.910607063066415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
3.006427512747631

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.996019994926112

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.65527201183687

> <JCHEM_PKA_STRONGEST_BASIC>
11.225752699158026

> <JCHEM_POLAR_SURFACE_AREA>
99.69000000000001

> <JCHEM_REFRACTIVITY>
120.03829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03173

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01012

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_10433

$$$$