54664472
  -OEChem-05072411362D

 70 74  0     1  0  0  0  0  0999 V2000
    9.2899    0.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   -3.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520    2.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1554   -4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   -1.2896    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0169    1.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4030   -1.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260    0.2428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5169   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1287   -0.3436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8207   -1.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0169    1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079    0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0803   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402   -2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084   -2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925    0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    1.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485   -3.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896    0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9908   -2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    3.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    2.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9853   -2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5731   -3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3920   -1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5676   -3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3865   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9743   -2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1499   -4.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143    0.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299   -0.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5665   -0.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394   -1.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6234    1.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9521    1.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655   -0.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998   -0.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8087   -1.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268   -2.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -0.5813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -3.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017   -3.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2145   -2.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -1.4268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8798    1.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4335   -3.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1616   -3.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    3.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    3.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    1.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    4.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616    4.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    3.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    2.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    4.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    4.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3209   -4.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276   -1.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6387   -1.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5909   -2.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2147   -4.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7665   -4.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0851   -3.4901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 52  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 32  1  0  0  0  0
  4 35  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 23  1  0  0  0  0
  7 51  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 36  1  1  0  0  0
  9 13  1  0  0  0  0
  9 37  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  1  0  0  0
 10 38  1  0  0  0  0
 11 16  1  6  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 29  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 64  1  0  0  0  0
 31 33  2  0  0  0  0
 31 65  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54664472

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
925

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAWLAAAAwQIAAAAAWAEABAAAAHgAQCAAADSzhmAYyBoPABgCIAiVSUACCCAAgIgAIiIGODMgMdjKE8TuUcChm1hGIqYe62ZKegAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,3aS,9bS)-7-(1-cyclohexenyl)-1-ethyl-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-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>)-7-(cyclohexen-1-yl)-1-ethyl-3-(hydroxymethyl)-<I>N</I>-[(3-methoxyphenyl)methyl]-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)-7-(cyclohexen-1-yl)-1-ethyl-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,3aS,9bS)-7-(cyclohexen-1-yl)-1-ethyl-3-(hydroxymethyl)-N-[(3-methoxyphenyl)methyl]-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)-1-ethyl-6-keto-N-m-anisyl-3-methylol-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H35N3O4/c1-3-30-25-22(16-31-24(25)13-12-21(28(31)34)19-9-5-4-6-10-19)23(17-32)26(30)27(33)29-15-18-8-7-11-20(14-18)35-2/h7-9,11-14,22-23,25-26,32H,3-6,10,15-17H2,1-2H3,(H,29,33)/t22-,23-,25+,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UFSHBIPBYQDRPR-VHCQPULKSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
477.26275661

> <PUBCHEM_MOLECULAR_FORMULA>
C28H35N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
477.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2C(CN3C2=CC=C(C3=O)C4=CCCCC4)C(C1C(=O)NCC5=CC(=CC=C5)OC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1[C@H]2[C@H](CN3C2=CC=C(C3=O)C4=CCCCC4)[C@H]([C@@H]1C(=O)NCC5=CC(=CC=C5)OC)CO

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.26275661

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  5
11  16  6
13  17  8
17  21  8
18  19  8
19  21  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
6  13  8
6  18  8
8  36  5
9  37  5

$$$$