52227649
  -OEChem-04252408342D

 54 58  0     1  0  0  0  0  0999 V2000
    2.8680   -0.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007    1.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4426    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.0788    1.6451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097    0.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788    0.7791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0485    3.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794    2.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1301   -0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761    1.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    3.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668    3.5459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536    2.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471    1.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -0.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -0.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    2.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    2.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995    2.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.5973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.6774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    2.9644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    2.9692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 28  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  1  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52227649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
541

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAGAAAAWAAAAA8YIAAAAAAAACx0AAAHgAIAAAADCzBmwYzFocIBACiAiJiJACCCAMgoIAdyAAejIiNZiKEuRuUMCpkwBOKqAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S)-2-[(1-cyclopropyltetrazol-5-yl)methyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_CAS_NAME>
(1S)-2-[(1-cyclopropyl-5-tetrazolyl)methyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>)-2-[(1-cyclopropyltetrazol-5-yl)methyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1<I>H</I>-isoquinoline

> <PUBCHEM_IUPAC_NAME>
(1S)-2-[(1-cyclopropyltetrazol-5-yl)methyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S)-2-[(1-cyclopropyl-1,2,3,4-tetrazol-5-yl)methyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S)-2-[(1-cyclopropyltetrazol-5-yl)methyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N5O2/c1-28-19-12-16-10-11-26(14-21-23-24-25-27(21)17-8-9-17)22(15-6-4-3-5-7-15)18(16)13-20(19)29-2/h3-7,12-13,17,22H,8-11,14H2,1-2H3/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RYIVBJXJTPZQKZ-QFIPXVFZSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
391.20082506

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(N(CCC2=C1)CC3=NN=NN3C4CC4)C5=CC=CC=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2[C@@H](N(CCC2=C1)CC3=NN=NN3C4CC4)C5=CC=CC=C5)OC

> <PUBCHEM_CACTVS_TPSA>
65.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.20082506

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  18  5
15  17  8
15  19  8
17  20  8
18  23  8
18  24  8
19  21  8
20  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
3  13  8
3  5  8
5  7  8
6  13  8
6  7  8

$$$$