CHI
  Mrv0541 02231216542D          

 32 35  0  0  0  0            999 V2000
    4.6419    1.9431    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    0.4507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    1.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    0.4037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    0.4037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2461   -0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -0.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -1.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -1.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -3.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461   -1.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461    1.1181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416   -0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 32  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03383

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=C(F)C=C1)(NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2)C(=O)N1CCC(O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1

> <INCHI_KEY>
InChIKey=YDCGVASFVACWKF-NRFANRHFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.615559833038056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
443.141197529

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H23ClFN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.474614934

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
443.898

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.561302286918771

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.236682120362016

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9560977275020903

> <JCHEM_POLAR_SURFACE_AREA>
85.43

> <JCHEM_REFRACTIVITY>
116.55569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1H-indole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03383

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Chloro-1h-Indole-2-Carboxylic Acid [1-(4-Fluorobenzyl)-2-(4-Hydroxypiperidin-1yl)-2-Oxoethyl]Amide

$$$$