10451115
  -OEChem-05271916003D

 46 49  0     0  0  0  0  0  0999 V2000
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    1.7251   -2.0657    1.4951 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    1.2642    0.4346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    1.2556    0.4060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -0.0695   -0.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    1.8063    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    0.8440    1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105    2.2443   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027    2.1918   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891    0.2863    1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    1.6785   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    1.0474   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    0.1517   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -1.3039   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -0.7000    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -2.3000    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    1.2040   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -1.6084   -1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -0.4808    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -3.5260    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575    1.4144   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -2.8305   -1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903    0.5730    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261   -3.7891   -0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    2.6927    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    1.0692    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    1.6824    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    0.0590    2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    2.4924   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    3.1784    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    3.0348   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    2.6006    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603   -0.6422    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0632    0.0323    2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378    2.4479   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452    0.8342   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    1.3933   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.8103   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261    0.8307    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    1.8801   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.9472   -2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608   -1.1314    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -4.2914    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -3.0336   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980    0.7204    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -4.7405   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 39  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02565

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC2=C(SC3=CC=CC=C3N2CCCN2CCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN3S/c20-15-6-7-19-17(14-15)23(16-4-1-2-5-18(16)24-19)11-3-10-22-12-8-21-9-13-22/h1-2,4-7,14,21H,3,8-13H2

> <INCHI_KEY>
ZWIQAXTYRCAVFE-UHFFFAOYSA-N

> <FORMULA>
C19H22ClN3S

> <MOLECULAR_WEIGHT>
359.92

> <EXACT_MASS>
359.1222966

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.63342440013177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-10-[3-(piperazin-1-yl)propyl]-10H-phenothiazine

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.9990718839999992

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.230564013395234

> <JCHEM_POLAR_SURFACE_AREA>
18.509999999999998

> <JCHEM_REFRACTIVITY>
104.51170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norprochlorperazine

> <JCHEM_VEBER_RULE>
1

$$$$