219018
  -OEChem-09022212373D

 36 37  0     1  0  0  0  0  0999 V2000
   -4.6425   -0.5760    0.3826 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -2.1935   -0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -2.2840   -0.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    2.9181    0.5670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -0.6686    1.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    1.1308   -0.6736 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8233    1.6085   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    0.8522   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    0.4785    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769    1.6973    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    2.8741    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804    2.2344   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -0.4741   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    1.2805    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -0.9049   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -0.0394    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -1.9588    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -2.9725    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -3.0026   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    0.3651   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    1.1890    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765    0.1677    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    3.7507    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    1.8069   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    2.7100   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    3.0129   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689    3.7287    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -1.0948   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    1.9646    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -0.5142    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -3.8668    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -3.2432    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7662   -2.5707    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -3.9885   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094   -3.1576   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -2.6185   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16909

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(NC=C2[C@@H](C)CNC(C)=O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H17ClN2O2/c1-8(6-16-9(2)18)11-7-17-13-5-12(15)14(19-3)4-10(11)13/h4-5,7-8,17H,6H2,1-3H3,(H,16,18)/t8-/m0/s1

> <INCHI_KEY>
RKHCTAKUYDTFHE-QMMMGPOBSA-N

> <FORMULA>
C14H17ClN2O2

> <MOLECULAR_WEIGHT>
280.75

> <EXACT_MASS>
280.0978555

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0355393330724686

> <JCHEM_AVERAGE_POLARIZABILITY>
29.503954667871202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R)-2-(6-chloro-5-methoxy-1H-indol-3-yl)propyl]acetamide

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.1166302900000002

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.263601228643783

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.34738922908043

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4335867168619203

> <JCHEM_POLAR_SURFACE_AREA>
54.12

> <JCHEM_REFRACTIVITY>
75.5563

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-2-(6-chloro-5-methoxy-1H-indol-3-yl)propyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$