Mrv1652306031606472D          

 30 34  0  0  0  0            999 V2000
    4.8735    0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689   -0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    1.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209   -0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245    2.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    1.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278    0.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446    1.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  4  1  0  0  0  0
 23 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 23  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  7  1  0  0  0  0
 22  8  1  0  0  0  0
 22 12  1  0  0  0  0
 22 18  1  0  0  0  0
 14  8  1  0  0  0  0
 13  7  1  0  0  0  0
 23 12  1  0  0  0  0
 24 11  3  0  0  0  0
 25 18  1  4  0  0  0
 25 20  2  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 19  2  0  0  0  0
 28 20  1  0  0  0  0
 29 23  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043275

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)OC(O)=NC(C(=O)N1C2CC2CC1C#N)C12CC3CC(CC(O)(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N3O4/c1-21(2,3)30-20(28)25-18(19(27)26-16(11-24)5-15-6-17(15)26)22-7-13-4-14(8-22)10-23(29,9-13)12-22/h13-18,29H,4-10,12H2,1-3H3,(H,25,28)

> <INCHI_KEY>
DZEAFYQJPRVNIQ-UHFFFAOYSA-N

> <FORMULA>
C23H33N3O4

> <MOLECULAR_WEIGHT>
415.534

> <EXACT_MASS>
415.247106555

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.36270532812679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{[(tert-butoxy)(hydroxy)methylidene]amino}-2-(3-hydroxyadamantan-1-yl)acetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.1991004149999993

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.742318968582225

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.980625528899999

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5354985457542262

> <JCHEM_POLAR_SURFACE_AREA>
106.15

> <JCHEM_REFRACTIVITY>
109.65490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{[tert-butoxy(hydroxy)methylidene]amino}-2-(3-hydroxyadamantan-1-yl)acetyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
tert-butyl ((1S)-2-((1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hex-2-yl)-1-(3-hydroxyadamantan-1-yl)-2-oxoethyl)carbamate

> <CAS>
709031-43-6

$$$$