Mrv1909 12022020112D          

 31 33  0  0  0  0            999 V2000
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   -0.4135   -0.2920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    2.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960    0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7948   -0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    2.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5151    3.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    3.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9377   -0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8860    0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0199   -3.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -2.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8472   -4.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7454   -2.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 22  2  0  0  0  0
 10 14  2  0  0  0  0
  2  6  1  0  0  0  0
  3  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT003092

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CN1CCN(CC1)C1CC2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClN2S.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,13,17H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
GWKBZIADWSOIQV-BTJKTKAUSA-N

> <FORMULA>
C23H25ClN2O4S

> <MOLECULAR_WEIGHT>
460.97

> <EXACT_MASS>
460.1223562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8086703073445761

> <JCHEM_AVERAGE_POLARIZABILITY>
37.83853069367269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 1-{6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl}-4-methylpiperazine

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.654211878333335

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.625972516884223

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
101.1195

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl}-4-methylpiperazine; maleic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003092

> <NAME>
Clorotepine maleate

> <DRUG_DRUGBANK_ID>
DB15971

> <DRUG_NAME>
Clorotepine

> <CAS_NUMBER>
4789-68-8

> <UNII>
M5Z1H0WN1S

$$$$