4066
  -OEChem-10051719293D

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    0.6434    0.0070    0.6115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751   -0.3908    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -0.4238    0.2951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8033    0.3361   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6838    1.0591    0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -1.1505   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    1.6503   -0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274   -0.5164   -1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    0.1225    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    1.2080    0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -1.2991    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527    1.2383   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -1.5170   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    2.4133    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -2.4310    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    2.4304   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088   -2.8136   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    3.5942    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -3.7169    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    3.6035   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -3.9088   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836   -0.8535    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -1.4749    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    1.2514   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -0.2865   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6951    1.0777    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8278   -2.2085   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399    1.9370   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0018    2.4572   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -2.9842   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811    4.5003    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -4.5641    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707    4.5178   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523   -4.9057   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
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  3 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01071

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(C1CN2CCC1CC2)N1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2

> <INCHI_KEY>
HOKDBMAJZXIPGC-UHFFFAOYSA-N

> <FORMULA>
C20H22N2S

> <MOLECULAR_WEIGHT>
322.467

> <EXACT_MASS>
322.150369404

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.975990020754007

> <JCHEM_AVERAGE_POLARIZABILITY>
35.849446399643746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-({1-azabicyclo[2.2.2]octan-3-yl}methyl)-10H-phenothiazine

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
4.194801120666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.60905359210875

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
99.05430000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$