60188429
  -OEChem-04192421022D

 68 72  0     1  0  0  0  0  0999 V2000
   10.6224    1.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3342   -2.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9845    3.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    4.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591   -1.1432    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.3495    1.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7355   -1.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9056   -3.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6585    0.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8495   -0.1986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4612   -0.1972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1532   -1.1423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3495    1.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404    0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4128    0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7410   -1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5727   -1.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6645    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3233   -2.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3178   -2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5966   -4.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9056   -3.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4056   -4.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2146   -4.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904    3.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    3.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    4.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3468    0.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1624   -0.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8990   -0.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8720   -1.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9559    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2847    1.9569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980   -0.5039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0324    0.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705   -1.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092   -2.4554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749   -2.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403   -0.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    0.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9877   -1.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2124    1.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7660   -2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4942   -3.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8750   -2.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469   -1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0302   -4.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2866   -4.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5120   -3.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8408   -2.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9907   -5.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8204   -5.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5246   -4.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7810   -4.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049    1.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    3.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    3.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    4.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    5.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    4.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    4.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 49  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 48  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  6  0  0  0
 10 14  1  0  0  0  0
 10 36  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  6  0  0  0
 11 37  1  0  0  0  0
 12 16  1  1  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  2  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 31  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  2  0  0  0  0
 30 63  1  0  0  0  0
 31 33  2  0  0  0  0
 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60188429

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
844

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWLFgAAwQAAAAAAWAEABAAAAHgAQCAAADSzhmAYyBoPABgCIAiVSUACCCAAgIgAIiIGOCMgMdjKE9TuUcCAm1hGIqYe62YKeoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H34N4O4/c1-28-23-20(21(16-31)24(28)25(32)27-11-14-29-12-3-4-13-29)15-30-22(23)10-9-19(26(30)33)17-5-7-18(34-2)8-6-17/h5-10,20-21,23-24,31H,3-4,11-16H2,1-2H3,(H,27,32)/t20-,21-,23+,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KQGNKEOAGCWYJN-ZQRMPTRQSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
466.25800558

> <PUBCHEM_MOLECULAR_FORMULA>
C26H34N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
466.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2C(CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)C(C1C(=O)NCCN5CCCC5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@@H]([C@H]1C(=O)NCCN5CCCC5)CO

> <PUBCHEM_CACTVS_TPSA>
85.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.25800558

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  36  6
11  15  6
12  16  5
14  18  8
18  21  8
19  20  8
20  21  8
23  29  8
23  30  8
29  31  8
30  32  8
31  33  8
32  33  8
6  14  8
6  19  8
9  35  6

$$$$