60185971
  -OEChem-04262405342D

 62 65  0     1  0  0  0  0  0999 V2000
   10.6224    0.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3342   -3.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9845    2.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    4.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591   -1.9126    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.3495    0.5708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7355   -2.6162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6585   -0.3802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8495   -0.9680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4612   -0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1532   -1.9118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3495    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404   -0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4128   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5727   -2.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7410   -2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6645    1.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810   -3.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    1.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3233   -3.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3178   -3.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    1.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904    2.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9056   -4.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3468    0.1185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1624   -1.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8990   -1.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8720   -2.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9559    0.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2847    1.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980   -1.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0324   -0.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1413   -2.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593   -3.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403   -1.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151   -3.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2342   -4.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5470   -3.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9877   -2.0498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2124    0.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7660   -3.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4942   -4.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8750   -3.0489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469   -2.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049    1.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    2.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4040   -4.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2700   -4.6313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4072   -3.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    2.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    4.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    4.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    3.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    3.3187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 48  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  6  0  0  0
  9 13  1  0  0  0  0
  9 33  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  6  0  0  0
 10 34  1  0  0  0  0
 11 16  1  1  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  2  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  2  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60185971

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
756

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAAwQAAAAAAWAEABAAAAHgAQCAAADSzhmAYyBoPABgCIAiVSUACCCAAgIgAIiIGOCMgMdjKE9TuUcCAm1hGIqYe62YKeoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,3aR,9bR)-1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,3aR,9bR)-1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,3<I>a</I><I>R</I>,9<I>b</I><I>R</I>)-1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxo-<I>N</I>-propyl-3,3<I>a</I>,4,9<I>b</I>-tetrahydro-2<I>H</I>-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S,3S,3aR,9bR)-1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,3aR,9bR)-1-ethyl-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxidanylidene-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,3aR,9bR)-1-ethyl-6-keto-7-(4-methoxyphenyl)-3-methylol-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31N3O4/c1-4-12-25-23(29)22-19(14-28)18-13-27-20(21(18)26(22)5-2)11-10-17(24(27)30)15-6-8-16(31-3)9-7-15/h6-11,18-19,21-22,28H,4-5,12-14H2,1-3H3,(H,25,29)/t18-,19-,21+,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YYCGQFXWQYZKOB-MPJJRAAHSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
425.23145648

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)C2N1CC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@@H]2N1CC)CO

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.23145648

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10  14  6
11  16  5
13  17  8
17  21  8
18  20  8
20  21  8
23  25  8
23  26  8
25  28  8
26  29  8
28  30  8
29  30  8
6  13  8
6  18  8
8  32  6
9  33  6

$$$$