Mrv0541 07091309092D          

 23 26  0  0  0  0            999 V2000
   -2.0524    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -3.7289    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
    2.1781    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
    2.5273   -0.3938    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
    3.1383    0.1605    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
    1.5671    0.6645    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
    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
    3.9238   -0.0914    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
  4  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
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 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 17 13  2  0  0  0  0
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 18 16  2  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
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 20  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21  8  1  0  0  0  0
 21 16  1  0  0  0  0
 22 12  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00264

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC1)C1=NC2=C(NC3=C1C=C(C)S3)C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4OS/c1-11-9-13-16(21-7-5-20(2)6-8-21)18-15-10-12(22)3-4-14(15)19-17(13)23-11/h3-4,9-10,19,22H,5-8H2,1-2H3

> <INCHI_KEY>
SMNUCABXNXAPBY-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>
0.6283338392009866

> <JCHEM_AVERAGE_POLARIZABILITY>
36.16576979148215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),5,8,11,13-hexaen-12-ol

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.084929760333334

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.22604016952469

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.892352577938349

> <JCHEM_PKA_STRONGEST_BASIC>
7.230059206806098

> <JCHEM_POLAR_SURFACE_AREA>
51.10000000000001

> <JCHEM_REFRACTIVITY>
95.8546

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00264

> <NAME>
7-hydroxyolanzapine

$$$$