Y11
  Mrv0541 02241214182D          

 30 32  0  0  0  0            999 V2000
   -2.2642    0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787   -1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787    0.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642   -2.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642   -0.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    0.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    0.2005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8353   -0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937   -2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937   -0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    1.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937    0.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778    1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725    2.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -0.9375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    0.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
 10 18  1  0  0  0  0
 10  9  1  6  0  0  0
 10 30  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 29  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  3  0  0  0  0
 27 29  1  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08752

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08752

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide

$$$$