66384
  -OEChem-10061700293D

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   -3.9068   -0.4279    0.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655    1.0485   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.2440    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    2.2470    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -0.2497    0.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8230    2.5624    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    3.5637   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    3.7503    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -1.4614    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -0.4000   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    0.8783   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472   -0.9309    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3994    0.7632   -1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2827   -1.1521    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8156    0.8202   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0507    0.1472    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605   -0.3623    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -0.4338   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -1.8674   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -2.3024    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -3.0027   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    1.0024   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    0.4345    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    1.2283    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    2.1542   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    2.2912    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -0.1877    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765    2.6977    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243    2.5253   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    3.5850   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    4.4001   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    3.8738    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909    4.6691    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    1.6030    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287    1.3125   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8539   -0.2766    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8035   -1.7291    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4924    0.3800   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1215    1.8705   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8146    0.8500    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1252   -0.0571    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13753

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(OCCN1CCCCCC1)C(C1CCCCC1)C1=CSC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2

> <INCHI_KEY>
MMNICIJVQJJHHF-UHFFFAOYSA-N

> <FORMULA>
C20H31NO2S

> <MOLECULAR_WEIGHT>
349.53

> <EXACT_MASS>
349.207550416

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.41848647876416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(azepan-1-yl)ethyl 2-cyclohexyl-2-(thiophen-3-yl)acetate

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
4.995463565333333

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.732878524456499

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
99.72749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(azepan-1-yl)ethyl cyclohexyl(thiophen-3-yl)acetate

> <JCHEM_VEBER_RULE>
1

$$$$