25134250
  -OEChem-10051721083D

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   -0.9170   -0.8949   -0.3940 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -0.9812   -0.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -1.6951    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -2.5781   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -0.7287    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -1.7561   -1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378    0.0314    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.1563   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380    0.3454   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -0.6423    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    0.0973   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -0.5359   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    1.6912   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2076    0.4802    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738   -0.0712    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368    2.1556    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611    1.2744    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1245    1.2261   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0860   -2.6817   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    3.9232   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -2.3378    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -3.2769    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1846   -1.2977    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -1.1635   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -2.4607   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    0.6379    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    0.7232   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205   -0.8097   -2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5444   -0.6671   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    0.9995   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.5453   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    1.1004    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -0.4311    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6364    2.1432   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    0.6059   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07735

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC(OC)=C1CN1CCC(CC1)NC(=O)CCCS

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21)

> <INCHI_KEY>
MUDVORCZGBAHNA-UHFFFAOYSA-N

> <FORMULA>
C18H28N2O3S

> <MOLECULAR_WEIGHT>
352.492

> <EXACT_MASS>
352.182063462

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7452975652717269

> <JCHEM_AVERAGE_POLARIZABILITY>
39.91884257226768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-4-sulfanylbutanamide

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.589119742

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.642549557039134

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.197282190627524

> <JCHEM_PKA_STRONGEST_BASIC>
7.46775214957518

> <JCHEM_POLAR_SURFACE_AREA>
50.8

> <JCHEM_REFRACTIVITY>
99.5379

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$