9824345
  -OEChem-04252406432D

 55 59  0     0  0  0  0  0  0999 V2000
   10.1097    0.0586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007   -2.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3480    1.5266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497   -1.2202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497   -2.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9597    0.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5850    2.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9596    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4924    2.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5947    1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3868    2.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698    1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0608    0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6486   -0.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1097   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0608   -1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3971    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0886    0.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4561    3.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9651    2.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8126    0.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5141    0.4432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8862    3.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1131    3.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9740    1.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1572    1.7536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0067    2.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5338    3.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482    1.9383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7558    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2686   -0.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -0.9511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -0.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2524   -1.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -2.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -2.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  2  0  0  0  0
  7 27  1  0  0  0  0
  8 27  2  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 27  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  2  0  0  0  0
 23 25  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9824345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWLEgAAwAAAABYAAAFgB8AAAHgQEAAAADADB2wQxEYcYEAitAiNyNgCDgIkkCLBpiDk4DNiILrKg3RGEMQhkxyOoiYedyICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindoline-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[5-[5-(1-azepanylmethyl)-2-thiophenyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindoline-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N4O3S/c28-22-17-7-3-4-8-18(17)23(29)27(22)14-11-20-24-21(30-25-20)19-10-9-16(31-19)15-26-12-5-1-2-6-13-26/h3-4,7-10H,1-2,5-6,11-15H2

> <PUBCHEM_IUPAC_INCHIKEY>
QUKKMGJVXHURCY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
436.15691181

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.15691181

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1  16  8
1  18  8
16  17  8
17  20  8
18  20  8
2  26  8
2  8  8
22  23  8
22  28  8
23  29  8
28  30  8
29  31  8
30  31  8
7  26  8
7  27  8
8  27  8

$$$$