11399764
  -OEChem-04242409022D

 87 93  0     1  0  0  0  0  0999 V2000
    2.0000    2.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2891   -4.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2774   -4.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2319   -0.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0501   -1.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0222    2.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5323    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   11.5865    0.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6872   -0.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5016    0.9155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679    0.1698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6527   -0.9110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    4.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6645   -0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0677   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0618   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4768   -2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4651   -2.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8800   -3.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8742   -3.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6469   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2378   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4196    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8228    0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8345    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4254    1.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0220    2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8564    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0584    2.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4784    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6924   -5.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2715   -4.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0089    3.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    4.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    1.5487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    1.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856    4.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    4.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    1.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6589    1.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5305    2.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7334    3.0021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4522    0.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8646    3.1390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8521   -0.1010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    2.3235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    5.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    5.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8605   -2.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0814   -2.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4028   -0.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2182    0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7655    2.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0998   -0.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4228    2.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0944    1.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250   -5.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9424   -5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2597   -4.8031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2043   -5.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8878   -4.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3387   -3.8468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 31  1  0  0  0  0
  2 24  1  0  0  0  0
  2 32  1  0  0  0  0
  3 38  1  0  0  0  0
  3 50  1  0  0  0  0
  4 39  1  0  0  0  0
  4 51  1  0  0  0  0
  5 41  1  0  0  0  0
  5 43  1  0  0  0  0
  6 40  2  0  0  0  0
  7 45  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 33  2  0  0  0  0
 11 12  2  0  0  0  0
 12 33  1  0  0  0  0
 13 35  1  0  0  0  0
 13 40  1  0  0  0  0
 13 76  1  0  0  0  0
 14 16  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 17  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 18  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 25  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 23  1  0  0  0  0
 21 62  1  0  0  0  0
 22 24  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 64  1  0  0  0  0
 27 29  2  0  0  0  0
 27 65  1  0  0  0  0
 28 30  2  0  0  0  0
 28 66  1  0  0  0  0
 29 30  1  0  0  0  0
 29 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 74  1  0  0  0  0
 37 39  1  0  0  0  0
 37 75  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  0  0  0  0
 41 44  2  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  2  0  0  0  0
 43 47  2  0  0  0  0
 44 45  1  0  0  0  0
 44 77  1  0  0  0  0
 46 48  1  0  0  0  0
 46 78  1  0  0  0  0
 47 49  1  0  0  0  0
 47 79  1  0  0  0  0
 48 49  2  0  0  0  0
 48 80  1  0  0  0  0
 49 81  1  0  0  0  0
 50 82  1  0  0  0  0
 50 83  1  0  0  0  0
 50 84  1  0  0  0  0
 51 85  1  0  0  0  0
 51 86  1  0  0  0  0
 51 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11399764

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1220

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAWAAAAA8YMGCAAAAAACx1AAAHgAYAAAADAzBmwYz1ofABACqAqdycAKSDAIlIgAciCFu7NgPJrbE9Z+HOWrm/Bna6Ye42LOOqEABAgAaQABQgAIEADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxo-chromene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-tetrazolyl]-4,5-dimethoxyphenyl]-4-oxo-1-benzopyran-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1<I>H</I>-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-chromene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-keto-chromene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H36N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,39,46)

> <PUBCHEM_IUPAC_INCHIKEY>
AHJUHHDDCJQACA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
688.26454751

> <PUBCHEM_MOLECULAR_FORMULA>
C38H36N6O7

> <PUBCHEM_MOLECULAR_WEIGHT>
688.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)N4N=C(N=N4)C5=CC(=C(C=C5NC(=O)C6=CC(=O)C7=CC=CC=C7O6)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)N4N=C(N=N4)C5=CC(=C(C=C5NC(=O)C6=CC(=O)C7=CC=CC=C7O6)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
139

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
688.26454751

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <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>
10  33  8
11  12  8
12  33  8
17  18  8
17  21  8
18  22  8
21  23  8
22  24  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
34  35  8
34  36  8
35  37  8
36  38  8
37  39  8
38  39  8
41  44  8
42  43  8
42  45  8
42  46  8
43  47  8
44  45  8
46  48  8
47  49  8
48  49  8
5  41  8
5  43  8
9  10  8
9  11  8

$$$$
