Y15
  Mrv0541 02241214182D          

 34 36  0  0  0  0            999 V2000
   -2.6462    0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765    1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247    2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    0.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -0.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    2.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    1.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    0.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    0.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3497   -0.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -1.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949   -1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    1.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    0.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.2396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    0.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074   -1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609   -0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485    0.5458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1485    1.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  3  2  1  0  0  0  0
  4  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  6  0  0  0
 10 18  1  0  0  0  0
 10 34  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 17  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 22  1  0  0  0  0
 19 18  2  0  0  0  0
 20 23  1  0  0  0  0
 33 21  1  6  0  0  0
 33 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 25  2  0  0  0  0
 30 29  1  0  0  0  0
 31 32  3  0  0  0  0
 31 33  1  0  0  0  0
 33 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08755

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1CCCCC1)(NC(=O)N1CCOCC1)C(=O)N[C@@](C)(COCC1=CC=CC=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/t22-,25+/m0/s1

> <INCHI_KEY>
MQWUTQCRGGBPBT-WIOPSUGQSA-N

> <FORMULA>
C25H36N4O4

> <MOLECULAR_WEIGHT>
456.5777

> <EXACT_MASS>
456.27365566

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.757586467361403e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
48.96760759802247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.534417092666665

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.826890689317114

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75539645923663

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7106225177383207

> <JCHEM_POLAR_SURFACE_AREA>
103.69

> <JCHEM_REFRACTIVITY>
125.0576

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08755

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide

$$$$