Mrv0541 02241219062D          

 34 36  0  0  0  0            999 V2000
    1.5371   -2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   -1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089    2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    3.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    3.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274    2.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705    2.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795    1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645   -0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -1.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -3.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -3.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -3.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -4.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -1.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    3.0337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746    3.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  2  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002103

> <DATABASE_NAME>
foodb

> <SMILES>
CC1NC2CCC1OC(=O)CCCCCCCC1CCC(OC(=O)CCCCCCC2)C(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

> <INCHI_KEY>
AMSCMASJCYVAIF-UHFFFAOYSA-N

> <FORMULA>
C28H50N2O4

> <MOLECULAR_WEIGHT>
478.7076

> <EXACT_MASS>
478.377058098

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
57.12076516902798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2¹¹,¹⁴]triacontane-3,16-dione

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
5.899795693999998

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.89867226939918

> <JCHEM_POLAR_SURFACE_AREA>
76.66

> <JCHEM_REFRACTIVITY>
134.6754

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carpaine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002103

> <GENERIC_NAME>
Carpaine

$$$$