72287
  -OEChem-10051719353D

 47 49  0     1  0  0  0  0  0999 V2000
   -0.8838    1.9389    1.8208 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227    0.9053   -1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839    0.2141   -0.7484 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628   -3.6722    0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -2.1599   -0.9838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4611   -0.9204   -1.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119   -2.5812    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196   -3.3452   -1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    0.7758   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885    0.7028   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    1.5955    0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.5153    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    0.5734   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761    0.4325   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -4.0295    2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -3.3051    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    2.1560    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    2.0034    0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    1.1367   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595    0.9243   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    1.9262    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929    1.7077    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    1.5055   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -1.9050   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -0.6379   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -1.2750   -2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -2.8907    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.7247    0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699   -4.1903   -1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -3.0519   -2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -3.6968   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -0.0124   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722   -0.1118   -2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -3.2024    2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917   -4.8917    2.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -4.3252    1.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910   -3.3257    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863   -4.0423    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -2.3247    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    2.7791    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6432    2.6218    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702    0.7047   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831    2.3930    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876    2.0934    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962    1.1235    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314    2.5990   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364    1.2164   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
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  9 13  1  0  0  0  0
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 19 21  1  0  0  0  0
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 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01403

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2OS/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/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1

> <INCHI_KEY>
VRQVVMDWGGWHTJ-CQSZACIVSA-N

> <FORMULA>
C19H24N2OS

> <MOLECULAR_WEIGHT>
328.472

> <EXACT_MASS>
328.16093409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9962243749808862

> <JCHEM_AVERAGE_POLARIZABILITY>
36.7821157325742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(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>
0

> <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>
99.83109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$