Mrv0541 09041313442D          

 21 23  0  0  0  0            999 V2000
    3.6958   -2.3626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -2.3955    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
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01213

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=CC(O)=CC=C12

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

> <INCHI_KEY>
FCWHSDRYYOAXGG-UHFFFAOYSA-N

> <FORMULA>
C17H20N2OS

> <MOLECULAR_WEIGHT>
300.418

> <EXACT_MASS>
300.129633962

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9921488493636698

> <JCHEM_AVERAGE_POLARIZABILITY>
33.843405457814654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(dimethylamino)propyl]-10H-phenothiazin-3-ol

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.3185211484055763

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.161420062727787

> <JCHEM_PKA_STRONGEST_BASIC>
9.146999815418795

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
90.93240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01213

> <NAME>
3-Hydroxypromazine

$$$$