Carpaine
  Mrv2104 06072104262D          

 34 36  0  0  1  0            999 V2000
   14.8474   -5.4267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8509   -4.5987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1294   -5.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5551   -5.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1362   -4.1796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5585   -4.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4148   -5.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5551   -6.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4183   -4.5919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8405   -7.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2696   -7.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7037   -4.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1294   -6.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9891   -4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4148   -7.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2814   -4.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7003   -6.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5669   -4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9856   -7.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8522   -4.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2745   -6.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1378   -4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5703   -7.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232   -4.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8591   -6.6532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7120   -4.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1446   -7.0654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8591   -5.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7120   -5.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9905   -4.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4301   -6.6532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1446   -5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4301   -5.8252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7120   -7.0620    0.0000 C   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
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  1  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 23  1  1  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 33 29  1  1  0  0  0
 31 34  1  1  0  0  0
  7  9  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000838

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@H]1N[C@H]2CC[C@@H]1OC(=O)CCCCCCC[C@@H]1CC[C@H](OC(=O)CCCCCCC2)[C@H](C)N1

> <INCHI_IDENTIFIER>
InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1

> <INCHI_KEY>
AMSCMASJCYVAIF-QCVMBYIASA-N

> <FORMULA>
C28H50N2O4

> <MOLECULAR_WEIGHT>
478.718

> <EXACT_MASS>
478.377058098

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9937130776750438

> <JCHEM_AVERAGE_POLARIZABILITY>
57.22302081152677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2^{11,14}]triacontane-3,16-dione

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
5.899795693999998

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.89867226939918

> <JCHEM_POLAR_SURFACE_AREA>
76.66

> <JCHEM_REFRACTIVITY>
134.67539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2^{11,14}]triacontane-3,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$