Mrv1909 09191915422D          

 28 31  0  0  0  0            999 V2000
   -3.2748    2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631    2.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700    2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2467    1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -1.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    2.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437    2.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151   -0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -0.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -0.0783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    1.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    1.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    1.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2582   -2.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    2.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    0.1979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16 15  2  0  0  0  0
 17  3  2  0  0  0  0
 18  6  1  0  0  0  0
 19  4  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24  9  1  0  0  0  0
 24 10  1  0  0  0  0
 24 21  1  0  0  0  0
 25 12  1  0  0  0  0
 26 16  1  0  0  0  0
 27 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02794

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCOCCN1CCN(CC1)C1=NC2=C(SC3=CC=CC=C13)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O3S/c25-12-14-27-13-11-23-7-9-24(10-8-23)21-17-3-1-2-4-19(17)28-20-15-16(26)5-6-18(20)22-21/h1-6,15,25-26H,7-14H2

> <INCHI_KEY>
VEGVCHRFYPFJFO-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O3S

> <MOLECULAR_WEIGHT>
399.51

> <EXACT_MASS>
399.161662851

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.82227118614361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.327363564350934

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.121227789545097

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.476061185867097

> <JCHEM_PKA_STRONGEST_BASIC>
7.059419883227086

> <JCHEM_POLAR_SURFACE_AREA>
68.53

> <JCHEM_REFRACTIVITY>
116.06629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02794

> <NAME>
7-Hydroxyquetiapine

> <UNII>
LO2PHD1746

$$$$