12333094
  -OEChem-05271916093D

 50 53  0     0  0  0  0  0  0999 V2000
   -5.5160    2.6880    0.8831 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -1.9193   -1.5558 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -4.7640    0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    1.5092   -0.4006 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708    1.5561   -0.4284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.0486    0.6664 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    2.5195    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    1.0815   -1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    2.0205   -0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    1.9845    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175    0.5470   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    2.3457    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381    1.1670    1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    1.0433   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -1.1610    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    0.2413    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -2.1429   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -0.6016   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -1.4551    1.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    1.2546    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -3.3443   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -0.4107   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539   -2.6529    1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328    1.4368    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -3.5972    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379    0.6053   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    3.4418   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    2.7839    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    0.2799   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    1.9099   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    2.9239   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441    1.2815   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559    2.7840    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    1.1553    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -0.3739   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634    0.2834   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    3.1833    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    2.7380    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    1.4701    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    0.9500    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638    0.7671   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128    0.1651    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    1.8148    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -0.8059    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    1.9206    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -4.0946   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542   -1.0542   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   -2.8367    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492    0.7313   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -4.7681    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 25  1  0  0  0  0
  3 50  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 46  1  0  0  0  0
 22 26  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02567

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CCCN2C3=CC=C(O)C=C3SC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClN3OS/c1-22-9-11-23(12-10-22)7-2-8-24-17-5-4-16(25)14-20(17)26-19-6-3-15(21)13-18(19)24/h3-6,13-14,25H,2,7-12H2,1H3

> <INCHI_KEY>
BRUHMTGXYBUCRP-UHFFFAOYSA-N

> <FORMULA>
C20H24ClN3OS

> <MOLECULAR_WEIGHT>
389.94

> <EXACT_MASS>
389.1328613

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.889620440212724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazin-3-ol

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.078554499666666

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.112312113239339

> <JCHEM_PKA_STRONGEST_BASIC>
7.983348314158541

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
111.7873

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norprochlorperazine

> <JCHEM_VEBER_RULE>
1

$$$$