52490798
  -OEChem-04232421342D

 59 62  0     1  0  0  0  0  0999 V2000
    2.8680   -0.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2145    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.1007    0.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097   -0.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0788    0.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788    0.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2641    0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575    1.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5654    2.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5165    2.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244    3.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.0245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.7605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995    1.7605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.9401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.9045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.9045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7827    1.6814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0290    0.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.5245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.5245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    3.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9458    2.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.3345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028    2.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1361    2.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.0660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3309    3.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8533    4.3209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1180    3.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    2.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    2.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 28  1  0  0  0  0
  2 19  1  0  0  0  0
  2 29  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  1  0  0  0
  8 31  1  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 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 18 19  2  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
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 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 30  1  0  0  0  0
 27 49  1  0  0  0  0
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 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
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 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52490798

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx0AAAHgAIAAAADCzBmwYzFocIBACiAiJiJACCCAMgoIAdyAAejIiNZiKEuRuUMCpkwBOKqAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N5O2/c1-4-5-12-28-22(24-25-26-28)16-27-13-11-18-14-20(29-2)21(30-3)15-19(18)23(27)17-9-7-6-8-10-17/h6-10,14-15,23H,4-5,11-13,16H2,1-3H3/t23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LTKWACRIPMICPR-QHCPKHFHSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
407.23212518

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1C(=NN=N1)CN2CCC3=CC(=C(C=C3C2C4=CC=CC=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1C(=NN=N1)CN2CCC3=CC(=C(C=C3[C@@H]2C4=CC=CC=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
65.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.23212518

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  12  8
10  15  8
12  16  8
14  20  8
14  21  8
15  18  8
16  19  8
18  19  8
20  23  8
21  24  8
23  26  8
24  26  8
4  17  8
4  6  8
5  17  8
5  7  8
6  7  8
8  14  5

$$$$