54660673
  -OEChem-05042420462D

 58 62  0     1  0  0  0  0  0999 V2000
   10.6224    0.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3342   -3.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9845    2.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7245   -2.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    3.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591   -2.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    0.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7355   -2.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6585   -0.6279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8495   -1.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4612   -1.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1532   -2.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3495    0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404   -0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4128   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7410   -2.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6645    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221   -0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3233   -3.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1422   -1.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3178   -3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1367   -1.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    1.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904    2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    2.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    3.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3468   -0.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1624   -1.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8990   -1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8720   -2.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9559    0.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2847    0.9397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956   -2.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4980   -1.5211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0324   -0.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403   -1.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -0.2227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2124    0.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7660   -3.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4942   -4.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1855   -1.3319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5406   -1.8004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2745   -4.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9194   -3.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6940   -1.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9659   -1.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049    0.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    2.7213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    2.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    3.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    4.2848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    3.5513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    3.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 43  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 38  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  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 32  1  6  0  0  0
 10 14  1  0  0  0  0
 10 33  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  6  0  0  0
 11 34  1  0  0  0  0
 12 16  1  1  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54660673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAA8QIAAAAAWAEABAAAAHgAQCAAADSzhmAYyBoPABgCIAiVSUACCCAAgIgAIiIGOCMgOdjKE9TuXcCAm1hGYqYe62YKeoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-2-(morpholine-4-carbonyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-2-[4-morpholinyl(oxo)methyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one

> <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)-2-(morpholine-4-carbonyl)-1,2,3,3<I>a</I>,4,9<I>b</I>-hexahydropyrrolo[2,3-a]indolizin-6-one

> <PUBCHEM_IUPAC_NAME>
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-2-(morpholine-4-carbonyl)-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-2-morpholin-4-ylcarbonyl-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,3aR,9bR)-7-(4-methoxyphenyl)-3-methylol-2-(morpholine-4-carbonyl)-1,2,3,3a,4,9b-hexahydropyrrol[2,3-a]indolizin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O5/c1-30-15-4-2-14(3-5-15)16-6-7-19-20-17(12-26(19)22(16)28)18(13-27)21(24-20)23(29)25-8-10-31-11-9-25/h2-7,17-18,20-21,24,27H,8-13H2,1H3/t17-,18-,20+,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RQVCODLPKQRLQQ-MMKMLUHNSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
425.19507097

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CC=C3C4C(CN3C2=O)C(C(N4)C(=O)N5CCOCC5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4)C(=O)N5CCOCC5)CO

> <PUBCHEM_CACTVS_TPSA>
91.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.19507097

> <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  33  6
11  15  6
12  16  5
14  17  8
17  20  8
18  19  8
19  20  8
23  26  8
23  27  8
26  28  8
27  29  8
28  30  8
29  30  8
7  14  8
7  18  8
9  32  6

$$$$