9887557
  -OEChem-10051721263D

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    0.8555   -1.1344   -0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9104    1.6819    0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    1.7200   -0.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -2.4062    2.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    1.8598    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    1.5276   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919    2.9235    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    2.3214    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    1.1142   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    2.5080    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    2.1700   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    1.2418   -0.1245 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0302   -2.4596    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3433   -4.4936   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8061    2.3751    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    1.0906   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    0.9535    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0122    3.3157    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380    1.8120   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    3.0792   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    1.0107   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0168   -3.1579   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08752

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1CCCCC1)(NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1

> <INCHI_KEY>
IRSOCWQJNYLTDD-SFHVURJKSA-N

> <FORMULA>
C21H35N5O3

> <MOLECULAR_WEIGHT>
405.5343

> <EXACT_MASS>
405.273990011

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7422581682895196

> <JCHEM_AVERAGE_POLARIZABILITY>
44.73426940263121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(morpholine-4-carbonyl)amino]propanamide

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.4671505859999998

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.966267683220378

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.96199232457064

> <JCHEM_PKA_STRONGEST_BASIC>
7.459394839542292

> <JCHEM_POLAR_SURFACE_AREA>
97.69999999999999

> <JCHEM_REFRACTIVITY>
110.43379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$