23576
  -OEChem-10051719303D

 51 55  0     1  0  0  0  0  0999 V2000
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    0.9603    0.8514   -0.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    1.1743    0.1275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7694    2.4283   -0.5096 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3607    1.4061    0.3351 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5899    2.8770    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4272    4.7247    0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    3.7870    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -0.0630   -1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -0.6990   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    0.9739   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -1.9752   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    0.0702   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   -3.1358   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7008    0.5389    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -1.2188   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223   -4.3182   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797   -3.1553    1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -0.2984    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -2.0561    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -4.3280    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692   -1.5959    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6145    3.2095    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6816    2.0187   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    0.7069   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -3.1406   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4861    1.5479    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.5885   -1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3779   -2.2479    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
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M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB01116

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CHQOEHPMXSHGCL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
O=C1N(CC2=CC=CC=C2)C2C[S+]3CCCC3C2N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1

> <INCHI_KEY>
CHQOEHPMXSHGCL-UHFFFAOYSA-N

> <FORMULA>
C22H25N2OS

> <MOLECULAR_WEIGHT>
365.512

> <EXACT_MASS>
365.168759122

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000000010128614

> <JCHEM_AVERAGE_POLARIZABILITY>
40.13415435907064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dibenzyl-4-oxo-8lambda4-thia-3,5-diazatricyclo[6.3.0.0^{2,6}]undecan-8-ylium

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
2.324136726457387

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9944499710851298

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
105.43010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$