70774774
  -OEChem-04262419332D

 47 50  0     1  0  0  0  0  0999 V2000
    5.7876   -2.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440   -3.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    0.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.8138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102   -1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015   -2.5020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6229   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -3.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373   -1.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -0.9744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -1.6988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   -3.1218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2122   -0.7537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663   -0.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896   -3.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560   -3.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553   -2.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5847   -1.3747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    4.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543   -3.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    4.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    4.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    2.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 40  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70774774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABYAAAFgB8AAAHgAACAAADBzhngY8wLMMHgCoA7V3VACCgCA3AiAI2CG4ZNgLMPrA1bGHIQhihgDbyQcYicCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2-phenyl-3-indolizinyl)ethane-1,2-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_NAME>
1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(6-oxidanyl-1,4-oxazepan-4-yl)-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2-phenylindolizin-3-yl)ethane-1,2-dione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O4/c24-17-13-22(10-11-27-14-17)21(26)20(25)19-18(15-6-2-1-3-7-15)12-16-8-4-5-9-23(16)19/h1-9,12,17,24H,10-11,13-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
HWNVOVZZJCTDTD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
364.14230712

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCC(CN1C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCC(CN1C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
71.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.14230712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  14  8
14  17  8
16  17  8
16  20  8
18  23  8
18  24  8
19  21  8
8  2  3
20  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
6  12  8
6  16  8
6  19  8

$$$$