9954980
  -OEChem-10051721153D

 50 53  0     1  0  0  0  0  0999 V2000
    3.8873   -5.3200    1.3966 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -2.4503    0.6336 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    3.2540   -1.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -0.0784   -1.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200   -2.1930   -0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    2.0053    0.4885 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    0.3125   -0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    0.0312    0.1602 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    2.5328    0.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8527    1.7413   -0.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5059    2.5517    1.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    2.2560    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133    2.4390    1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.4167   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -0.4907   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.7944   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296   -1.9388   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    2.4924   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651    0.5385    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -2.8990   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    1.9082   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -0.0457    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2625    0.6391    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -4.1619   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -4.0617    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069   -1.3793    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035    0.8254    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0831   -1.9269    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9293    0.3131    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1199   -1.1061    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298    3.5657    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    1.9671   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489    3.4657    2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682    1.7069    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    3.2308   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0338    1.5875   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    1.5762    2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5468    3.3264    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    1.3295    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317   -0.1132    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070    3.4800   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.0400    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -2.7496   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984    2.4619   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -1.0112    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -5.0934   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5715    1.8990    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2105   -3.0032    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7895    0.9519    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1214   -1.4951    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
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  4 15  2  0  0  0  0
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 30 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08174

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCC[C@]1([H])NC(=O)C1=CC=C(C=C1)N1C=CC=CC1=O)NC(=O)C1=CC=C(Cl)S1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClN3O3S/c23-19-12-11-18(30-19)22(29)25-17-5-3-4-16(17)24-21(28)14-7-9-15(10-8-14)26-13-2-1-6-20(26)27/h1-2,6-13,16-17H,3-5H2,(H,24,28)(H,25,29)/t16-,17+/m0/s1

> <INCHI_KEY>
QCPYHSAHOYXXQK-DLBZAZTESA-N

> <FORMULA>
C22H20ClN3O3S

> <MOLECULAR_WEIGHT>
441.931

> <EXACT_MASS>
441.091389918

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9117081909215927e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
45.8393633843048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(1R,2S)-2-[4-(2-oxo-1,2-dihydropyridin-1-yl)benzamido]cyclopentyl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.5016723009999997

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.907880006868359

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.700062560321642

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6767390588117767

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
117.09579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$