446346
  -OEChem-10051721263D

 60 63  0     0  0  0  0  0  0999 V2000
   -7.2031    5.1773   -0.4439 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351   -2.5164    0.4801 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -2.7625    1.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673   -3.3049   -0.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6552   -2.2150   -0.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    0.2244   -0.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -2.6824    0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2833    3.0701    0.2969 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040   -1.6800   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494   -2.6115   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -0.2316   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594   -2.1099   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    0.7070    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331   -1.1637    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -3.0595   -1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -2.2871    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -2.6275   -1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555   -1.8397    0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    1.1684    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    2.2616   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2015    1.0506    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0651   -0.8436    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3213    3.1679   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1980    2.0111    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230   -0.4257    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7870    0.9583    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251    1.4447    0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770    1.7467   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2649    2.7549    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6168    3.0569   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6608    3.5610   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -1.7317    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -2.5820   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -3.6467   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920   -0.1691   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    0.1269   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111   -3.1290    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -2.1278   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    1.7109   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559    0.7727    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276   -1.2626    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515   -1.4702    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -2.9744   -2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -4.1155   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237   -3.3065    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -1.6151    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -3.3126   -1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -1.6128   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.7824    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049   -1.9553    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    2.4000   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    0.2399    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -0.1876   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    4.0229   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778    1.9535    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0828   -1.1208    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3041    0.8287    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738    1.3795   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0792    3.1345    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1394    3.6726   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 23  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
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 11 35  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08746

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(\C=C\S(=O)(=O)N2CCN(CC3CCN(CC3)C3=CC=NC=C3)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+

> <INCHI_KEY>
ZOSSOFIFNGGDKG-GIJQJNRQSA-N

> <FORMULA>
C23H29ClN4O2S

> <MOLECULAR_WEIGHT>
461.02

> <EXACT_MASS>
460.169974589

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7203279262211908

> <JCHEM_AVERAGE_POLARIZABILITY>
50.33788661060931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1E)-2-(4-chlorophenyl)ethenesulfonyl]-4-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazine

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.859608368

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.74561490289699

> <JCHEM_POLAR_SURFACE_AREA>
56.75000000000001

> <JCHEM_REFRACTIVITY>
127.25139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$