Mrv0541 07091309112D          

 23 26  0  0  0  0            999 V2000
   -1.0698   -3.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637    0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    0.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -0.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    1.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.9896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   -1.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867    1.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    1.1121    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
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 20  6  1  0  0  0  0
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 21  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00308

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(CO)S2

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,19,22H,6-9,11H2,1H3

> <INCHI_KEY>
FPDIERBPQFAFSI-UHFFFAOYSA-N

> <FORMULA>
C17H20N4OS

> <MOLECULAR_WEIGHT>
328.432

> <EXACT_MASS>
328.135781972

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6119419584015681

> <JCHEM_AVERAGE_POLARIZABILITY>
36.08580983307208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),5,8,10,12-hexaen-5-yl]methanol

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.1077239253333326

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.199803218778102

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.387219852661122

> <JCHEM_PKA_STRONGEST_BASIC>
7.196884928860132

> <JCHEM_POLAR_SURFACE_AREA>
51.10000000000001

> <JCHEM_REFRACTIVITY>
95.4174

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00308

> <NAME>
2-hydroxymethylolanzapine

> <UNII>
SZB3TH928Y

$$$$