60192593
  -OEChem-05191319552D

 68 72  0     1  0  0  0  0  0999 V2000
    3.6685   -0.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -2.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0361    2.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740   -0.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361    1.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1083   -1.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361    2.9607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593   -2.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -3.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    0.2461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4005   -0.2628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0583   -0.7199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6593   -1.2287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8327   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793   -1.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0361    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3359   -2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0515   -1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0361    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6293    4.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0306    3.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1321   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725    5.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2385    4.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -2.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -3.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -4.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569   -4.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -5.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5794    1.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -0.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2783   -1.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578   -1.7037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8377    0.5549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4470    0.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    0.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330    0.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8179   -2.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4169    3.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9161    2.9607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493   -1.5578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    3.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0924    4.4303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    5.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0306    3.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094   -3.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    0.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6904   -2.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9117    5.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7369    5.9110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4907    5.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8282    4.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419   -3.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -3.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -2.7487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670   -2.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -3.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -3.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030   -4.4303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -5.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -5.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585   -5.9110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -5.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -4.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 51  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 44  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  8 45  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  6  0  0  0
 11 13  1  0  0  0  0
 11 16  1  1  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  1  0  0  0
 13 17  1  6  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 33  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
846

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAeLEAAAsQAAABYAAAACAAAAAHgAQCAAADSjhgAYBAAPAAgCIACVSUACAAAAgAgAICIEIAEiIUBoAwQAUQAAOlgKIgYO+EQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H35N5O4/c30-15-17-19-14-28-18(8-5-9-20(28)31)22(29(19)24(33)26-16-6-1-2-7-16)21(17)23(32)25-10-13-27-11-3-4-12-27/h5,8-9,16-17,19,21-22,30H,1-4,6-7,10-15H2,(H,25,32)(H,26,33)/t17-,19-,21+,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LNPUGDVIARYJMT-HVJHZFLKSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
457.268905

> <PUBCHEM_MOLECULAR_FORMULA>
C24H35N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
457.5658

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)NC(=O)N2C3CN4C(=O)C=CC=C4C2C(C3CO)C(=O)NCCN5CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)NC(=O)N2[C@H]3CN4C(=O)C=CC=C4[C@@H]2[C@@H]([C@H]3CO)C(=O)NCCN5CCCC5

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.268905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  34  6
11  16  5
12  36  5
13  17  6
15  19  8
19  24  8
20  25  8
24  25  8
6  15  8
6  20  8

$$$$