XMK
  Mrv0541 02241214172D          

 31 34  0  0  0  0            999 V2000
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   -2.4038    4.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4541    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1686   -2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8830    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -1.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  2  0  0  0  0
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 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08746

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08746

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE

$$$$