A46
  Mrv0541 02241213212D          

 24 26  0  0  0  0            999 V2000
   -0.1192   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -0.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058    0.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -0.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    1.0380    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -0.5015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0067    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -1.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317    0.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    0.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
  3  5  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  9  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12 13  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 20 24  1  6  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07315

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CO)C1=CC=C(NC(=O)C2=CC3=CC(Cl)=CC=C3N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClN2O3/c18-12-3-6-14-11(7-12)8-15(20-14)17(23)19-13-4-1-10(2-5-13)16(22)9-21/h1-8,16,20-22H,9H2,(H,19,23)/t16-/m0/s1

> <INCHI_KEY>
SHCHFGSUYJUEBR-INIZCTEOSA-N

> <FORMULA>
C17H15ClN2O3

> <MOLECULAR_WEIGHT>
330.766

> <EXACT_MASS>
330.077120063

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6905919063506203e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
34.96870179372343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.290253705333333

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.640814943281972

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.778025648773006

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980954294137794

> <JCHEM_POLAR_SURFACE_AREA>
85.35000000000001

> <JCHEM_REFRACTIVITY>
90.1387

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07315

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide

$$$$