420
  Mrv0541 02271201062D          

 21 23  0  0  0  0            999 V2000
    3.6959   -2.3626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -0.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539    1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -3.1548    0.0000 O   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
  3 16  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 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
  1 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022006

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2S(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2OS/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)21(20)17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3

> <INCHI_KEY>
KSHDHDWHIWBNHA-UHFFFAOYSA-N

> <FORMULA>
C17H20N2OS

> <MOLECULAR_WEIGHT>
300.418

> <EXACT_MASS>
300.129633962

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.51231066452834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(dimethylamino)propyl]-10H-5λ⁴-phenothiazin-5-one

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.556813509

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.796976960833007

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
90.32320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[3-(dimethylamino)propyl]-5λ⁴-phenothiazin-5-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Promazine 5-sulfoxide

$$$$