46261378
  -OEChem-05072406002D

 59 63  0     0  0  0  0  0  0999 V2000
   13.6850    1.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3531    2.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0602   -0.5408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.0840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5602   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0602   -0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0602   -2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5602   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0602   -2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5602    0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8190    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8531    1.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0852   -1.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0852   -1.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6428   -0.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9525    0.0698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776   -2.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1678   -2.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0351   -1.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0351   -1.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9525   -2.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6428   -2.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    1.0590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    1.0590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -1.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.8909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.0590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    1.0590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 22  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 49  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46261378

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
777

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAABAAAAAAAA8eIEAAAAAAACxQAAAHgAQAAAADAzBmAQwAIPAAACIAqVSUACCAAAkAAAIiIGIBMgIIDqAlTGEIQhghgCIiccYiICOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]-4-(1-piperidyl)cyclobut-3-ene-1,2-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methyl]phenyl]methylamino]-4-(1-piperidinyl)cyclobut-3-ene-1,2-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[4-(3,4-dihydro-1<I>H</I>-isoquinoline-2-carbonyl)phenyl]methylamino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione

> <PUBCHEM_IUPAC_NAME>
3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)phenyl]methylamino]-4-piperidin-1-yl-cyclobut-3-ene-1,2-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzyl]amino]-4-piperidino-cyclobut-3-ene-1,2-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27N3O3/c30-24-22(23(25(24)31)28-13-4-1-5-14-28)27-16-18-8-10-20(11-9-18)26(32)29-15-12-19-6-2-3-7-21(19)17-29/h2-3,6-11,27H,1,4-5,12-17H2

> <PUBCHEM_IUPAC_INCHIKEY>
BYORBMGUHBWGHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
429.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
429.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C2=C(C(=O)C2=O)NCC3=CC=C(C=C3)C(=O)N4CCC5=CC=CC=C5C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C2=C(C(=O)C2=O)NCC3=CC=C(C=C3)C(=O)N4CCC5=CC=CC=C5C4

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.20524173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
12  13  8
12  14  8
13  15  8
14  15  8
19  20  8
19  24  8
20  25  8
23  29  8
23  30  8
24  27  8
25  28  8
26  31  8
26  32  8
27  28  8
29  31  8
30  32  8

$$$$