60192595
  -OEChem-05042402172D

 69 74  0     1  0  0  0  0  0999 V2000
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    6.0169    0.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030   -2.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60192595

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
990

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAWLEgAAwQIAAAAAWAEgBAAAAHgAQCAAADSzhmAcyDoPABgCIAiVSUACCCAAgIgAIiIGOjMgddjKE8Tu0cCpm1hGOqYe62ZKeoAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,3aS,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-7-(cyclohexen-1-yl)-N-ethyl-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,3aS,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-7-(1-cyclohexenyl)-N-ethyl-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,3<I>a</I><I>S</I>,9<I>b</I><I>S</I>)-1-(1,3-benzodioxol-5-ylmethyl)-7-(cyclohexen-1-yl)-<I>N</I>-ethyl-3-(hydroxymethyl)-6-oxo-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>
(2R,3R,3aS,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-7-(cyclohexen-1-yl)-N-ethyl-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,3aS,9bS)-1-(1,3-benzodioxol-5-ylmethyl)-7-(cyclohexen-1-yl)-N-ethyl-3-(hydroxymethyl)-6-oxidanylidene-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-N-ethyl-6-keto-3-methylol-1-piperonyl-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H33N3O5/c1-2-29-27(33)26-21(15-32)20-14-30-22(10-9-19(28(30)34)18-6-4-3-5-7-18)25(20)31(26)13-17-8-11-23-24(12-17)36-16-35-23/h6,8-12,20-21,25-26,32H,2-5,7,13-16H2,1H3,(H,29,33)/t20-,21-,25+,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YRVPWXLEVNSCPT-YTFNCPKPSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
491.24202116

> <PUBCHEM_MOLECULAR_FORMULA>
C28H33N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
491.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CCCCC4)C2N1CC5=CC6=C(C=C5)OCO6)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@H]2N1CC5=CC6=C(C=C5)OCO6)CO

> <PUBCHEM_CACTVS_TPSA>
91.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.24202116

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  38  5
11  15  5
12  17  6
14  18  8
18  22  8
19  20  8
20  22  8
21  24  8
21  25  8
24  30  8
25  31  8
30  34  8
31  34  8
7  14  8
7  19  8
9  37  5

$$$$