54662714
  -OEChem-05221313012D

 58 62  0     1  0  0  0  0  0999 V2000
    9.1663    0.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    2.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0415   -3.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317    1.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -1.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5415   -2.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683    0.2294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3003   -0.5294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2095   -0.7365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0415   -1.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8654   -0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -1.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317    3.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317    2.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5415   -2.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7317    2.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2317    4.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0415   -3.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088   -2.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6347   -4.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360   -3.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779   -4.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2439   -4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9612   -3.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883    1.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922   -0.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895   -1.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327   -1.9615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    0.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.5973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    3.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3784   -0.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7769    0.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2067    2.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2067    3.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197    5.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672    4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672    3.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685   -3.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791   -2.7074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8515   -1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0978   -3.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703   -4.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526   -3.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360   -2.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171   -5.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7423   -5.3117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961   -4.8765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8336   -4.1185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7032    1.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0284   -4.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067   -3.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 56  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  1  0  0  0
 11 17  1  6  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 21  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 28  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54662714

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
781

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAGAAAAeIAAAAsQAAABYAAAACAAAAAHgAQCAAADSjhgAYAAAPAAgCIACVSUACAAAAgAgAICIEIAEgIUBoAwQAUQAAGlgCIgYO+EQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29N3O4/c26-12-15-17-11-24-16(6-3-7-18(24)27)21(25(17)19(28)10-13-8-9-13)20(15)22(29)23-14-4-1-2-5-14/h3,6-7,13-15,17,20-21,26H,1-2,4-5,8-12H2,(H,23,29)/t15-,17-,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VTFXNYFHEZOADU-SLWXAUBPSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
399.215806

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
399.48336

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)NC(=O)C2C(C3CN4C(=O)C=CC=C4C2N3C(=O)CC5CC5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3C(=O)CC5CC5)CO

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.215806

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  32  5
11  17  6
13  21  8
21  28  8
23  29  8
28  29  8
6  13  8
6  23  8
8  30  6
9  15  5

$$$$