15051738
  -OEChem-05042416172D

 66 69  0     1  0  0  0  0  0999 V2000
    5.1991    3.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180    0.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919   -0.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -1.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    0.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056   -2.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6549    3.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    0.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    0.1523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357    2.4227    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.8352   -2.2431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    0.5911    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6268    1.1503    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6769    1.4568    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9024    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485    0.6621    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7257    1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103    3.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4136    1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9442   -1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    3.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4328   -0.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4186   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7661   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7519   -2.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0995   -3.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0853   -3.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4329   -4.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721    0.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    1.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    2.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    2.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149    0.4099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -0.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -0.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564    0.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    0.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -0.5637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -1.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    3.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4422    4.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8228   -1.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4364   -1.5505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -2.8623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552   -1.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0285   -0.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149   -0.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1562   -2.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7698   -2.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3619   -2.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7483   -1.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4896   -3.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1031   -3.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6952   -3.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0817   -2.6894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8515   -4.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6483   -4.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0142   -4.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 43  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 28  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 26  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 35  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051738

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
840

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUCAAADSzhmAYyzoNQBgCIAi3S2ACCCAAlIgAgiAEObMkOZjLE9ZueeyjnxhnY6Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] octanoate

> <PUBCHEM_IUPAC_CAS_NAME>
octanoic acid [11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-trien-6-yl] octanoate

> <PUBCHEM_IUPAC_NAME>
[11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] octanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[8-(aminocarbonyloxymethyl)-11-ethanoyl-4-methanoyl-9-oxidanyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] octanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
caprylic acid [11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31N3O8/c1-3-4-5-6-7-8-20(30)34-19-10-15(12-28)9-17-21(19)16(13-33-23(25)31)24(32)22-18(11-26(17)35-24)27(22)14(2)29/h9-10,12,16,18,22,32H,3-8,11,13H2,1-2H3,(H2,25,31)

> <PUBCHEM_IUPAC_INCHIKEY>
GMYMEWGVVFQDFS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
489.21111496

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31N3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
489.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4C(=O)C)CN2O3)O)COC(=O)N)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4C(=O)C)CN2O3)O)COC(=O)N)C=O

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.21111496

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  3
16  20  3
17  19  8
17  21  8
19  23  8
14  2  3
21  24  8
23  25  8
24  25  8
12  9  3

$$$$