60192844
  -OEChem-05072423452D

 68 69  0     1  0  0  0  0  0999 V2000
    5.0000   -4.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980   -1.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578    3.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -2.5192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0180    1.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898    3.1206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.8852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5000   -3.8852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0000   -3.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -3.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.2872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0000   -4.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5074   -3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -5.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420    0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501    1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937    4.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7616    4.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7655    5.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -3.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -3.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -2.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -3.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.8241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -2.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -3.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -4.4412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -5.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -5.0612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    0.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -0.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318   -3.6841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9051   -3.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831   -2.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -5.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -6.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -5.9273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -1.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631   -0.9771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6754   -0.2305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095    1.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456    2.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538    1.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256    2.8086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6839    4.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2827    4.0153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9714    4.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3726    4.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    5.6149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7679    6.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455    5.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 23  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 29  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  1  0  0  0  0
  8 60  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 61  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  1  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  1  0  0  0
 14 37  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  2  0  0  0  0
 25 57  1  0  0  0  0
 26 28  2  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 28 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 32  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADTzhmAYzxoPABACIAiVSUACCCAAlIgAIiIEObMiOJjbEtZuHOWju9hPY6ae8yCCOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propyl-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(4<I>S</I>,7<I>S</I>,8<I>R</I>)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea

> <PUBCHEM_IUPAC_NAME>
1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(4S,7S,8R)-5-ethanoyl-8-methoxy-4,7,10-trimethyl-11-oxidanylidene-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propyl-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(4S,7S,8R)-5-acetyl-11-keto-8-methoxy-4,7,10-trimethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propyl-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H36N4O5/c1-7-10-24-23(30)25-18-8-9-20-19(11-18)22(29)26(5)13-21(31-6)15(2)12-27(17(4)28)16(3)14-32-20/h8-9,11,15-16,21H,7,10,12-14H2,1-6H3,(H2,24,25,30)/t15-,16-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AQNXNBUYRLAZPE-QYWGDWMGSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
448.26857026

> <PUBCHEM_MOLECULAR_FORMULA>
C23H36N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
448.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)NC1=CC2=C(C=C1)OCC(N(CC(C(CN(C2=O)C)OC)C)C(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.26857026

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
11  1  6
10  15  5
14  17  5
21  22  8
21  25  8
22  26  8
25  27  8
26  28  8
27  28  8

$$$$