420
  Mrv0541 02271201062D          

 19 21  0  0  0  0            999 V2000
    3.6957   -2.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -0.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    1.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -1.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -1.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022007

> <DATABASE_NAME>
chemdb

> <SMILES>
CNCCCN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2S/c1-17-11-6-12-18-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3

> <INCHI_KEY>
WOCOVPRTRIBGFZ-UHFFFAOYSA-N

> <FORMULA>
C16H18N2S

> <MOLECULAR_WEIGHT>
270.393

> <EXACT_MASS>
270.119069276

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.333138071653117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[3-(10H-phenothiazin-10-yl)propyl]amine

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.5479076286666666

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.018711477190703

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
83.65680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl[3-(phenothiazin-10-yl)propyl]amine

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Desmethylpromazine

$$$$