Mrv2104 06072104303D          

 19 22  0  0  0  0            999 V2000
   -4.3328   -0.1122   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -0.9650   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811    1.1448   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398   -0.5363   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -0.4679   -1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -1.3600    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829    0.3945    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -0.4983   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    1.0773    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0595   -0.8441 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1811   -0.0580    1.2022 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9284    0.5066    0.8323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8545   -0.1519   -0.8889 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4563    0.3197    0.4822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0484    1.6178    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -0.6034   -0.5874 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8642    0.8397    0.1705 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939    0.2892    1.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982    2.7702    0.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
 13  2  1  1  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 14  7  1  1  0  0  0
 10  8  1  1  0  0  0
  8 16  1  0  0  0  0
 11  9  1  6  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  1  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001464

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1CCN2C[C@H]3C[C@H](CN4[C@@H]3CCCC4=O)[C@H]2C1

> <INCHI_IDENTIFIER>
InChI=1/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12+,13-,14-/s2

> <INCHI_KEY>
JVYKIBAJVKEZSQ-UWSPHAEVNA-N

> <FORMULA>
C15H24N2O2

> <MOLECULAR_WEIGHT>
264.369

> <EXACT_MASS>
264.183778021

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9942101610368492

> <JCHEM_AVERAGE_POLARIZABILITY>
29.496943311503617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,9R,10R,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
-0.4563792270000015

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.16945581161129

> <JCHEM_PKA_STRONGEST_BASIC>
9.234808806424702

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
73.0308

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,9R,10R,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$