558813
  -OEChem-10261720153D

 48 51  0     1  0  0  0  0  0999 V2000
    3.9111    0.3401    0.4353 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    4.5352   -0.1470 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -0.2957    0.9889 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -0.3736    0.4440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -1.2907    0.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7019   -1.4171   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972   -0.8807   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437   -1.7467   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6681   -0.7535    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -0.6431    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -0.7247    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    1.0040    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -1.4393    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    1.4501    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -1.2353    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    1.9840    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971   -2.7368   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261    2.8168    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306   -2.2938   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867    3.3405    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -3.7841   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    3.7577    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341   -3.5632   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    3.9499   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -2.2638    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119   -2.2005   -1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855   -0.4809   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -1.6173   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    0.0454   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906   -2.7620   -0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783   -1.7322   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865    0.2316   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6610   -1.0656    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812    0.6171    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870    0.1281    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7058   -1.5835    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    0.0217    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -1.6475    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    1.7156    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -2.9974   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    3.1631    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073   -2.1398   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682   -4.7720   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    4.8068   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.3741   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    2.9766   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    3.8718   -2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    4.6645   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4 11  1  0  0  0  0
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  5  6  1  0  0  0  0
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  5 25  1  0  0  0  0
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 24 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01843

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C([H])=C2N(C3=C(SC2=C1[H])C([H])=C([H])C(SC([H])([H])[H])=C3[H])C([H])([H])C([H])([H])C1([H])NC([H])([H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2S2/c1-23-16-9-10-20-18(14-16)22(13-11-15-6-4-5-12-21-15)17-7-2-3-8-19(17)24-20/h2-3,7-10,14-15,21H,4-6,11-13H2,1H3

> <INCHI_KEY>
UFDCSHQNNVQXAS-UHFFFAOYSA-N

> <FORMULA>
C20H24N2S2

> <MOLECULAR_WEIGHT>
356.55

> <EXACT_MASS>
356.138091129

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.14277120629806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(methylsulfanyl)-10-[2-(piperidin-2-yl)ethyl]-10H-phenothiazine

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
5.086257968666666

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.059971846649319

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
108.22789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylsulfanyl)-10-[2-(piperidin-2-yl)ethyl]phenothiazine

> <JCHEM_VEBER_RULE>
1

$$$$