Mrv1909 08192022012D          

 31 32  0  0  0  0            999 V2000
    3.8060    0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    1.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    0.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206   -1.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350   -0.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354    2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    2.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354    3.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    3.9377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    3.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9935    3.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788    3.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932    2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932    3.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2790    1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    1.0503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080    1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
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 17 20  1  0  0  0  0
 23 25  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002992

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2OS.C4H4O4/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;5-3(6)1-2-4(7)8/h5-11,14H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m1./s1

> <INCHI_KEY>
IFLZPECPTYCEBR-VIEYUMQNSA-N

> <FORMULA>
C23H28N2O5S

> <MOLECULAR_WEIGHT>
444.55

> <EXACT_MASS>
444.171893184

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9962243749808862

> <JCHEM_AVERAGE_POLARIZABILITY>
37.13216413976437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; [(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-2-methylpropyl]dimethylamine

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.252607859666666

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368308045276

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
99.83110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levomepromazine maleate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002992

> <NAME>
Methotrimeprazine maleate

> <DRUG_DRUGBANK_ID>
DB01403

> <DRUG_NAME>
Methotrimeprazine

> <CAS_NUMBER>
7104-38-3

> <UNII>
5KN5Y9V01K

$$$$