68283444
  -OEChem-05132407462D

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    2.0000    2.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.9412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957   -1.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8396   -3.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5577   -1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    2.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469   -2.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974   -2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9075   -2.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -0.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    0.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    0.6290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479    1.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    3.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567   -1.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -1.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -2.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5439   -3.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097   -3.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710   -2.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -3.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333   -3.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
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 13 29  1  0  0  0  0
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 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68283444

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
397

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB/AAAHgAYAAAADAzBngY+xvNMFACiAzRnRACSjCAxsiAY2CA+/JgNZuLE8duUtCpmyBnK6Aew0LMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(5,6-dimethoxyindol-1-yl)ethyl]-3,5-dimethyl-pyrazol-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(5,6-dimethoxy-1-indolyl)ethyl]-3,5-dimethyl-4-pyrazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(5,6-dimethoxyindol-1-yl)ethyl]-3,5-dimethylpyrazol-4-amine

> <PUBCHEM_IUPAC_NAME>
1-[2-(5,6-dimethoxyindol-1-yl)ethyl]-3,5-dimethylpyrazol-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(5,6-dimethoxyindol-1-yl)ethyl]-3,5-dimethyl-pyrazol-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-[2-(5,6-dimethoxyindol-1-yl)ethyl]-3,5-dimethyl-pyrazol-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N4O2/c1-11-17(18)12(2)21(19-11)8-7-20-6-5-13-9-15(22-3)16(23-4)10-14(13)20/h5-6,9-10H,7-8,18H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ANGROUFEINKWJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
314.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NN1CCN2C=CC3=CC(=C(C=C32)OC)OC)C)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NN1CCN2C=CC3=CC(=C(C=C32)OC)OC)C)N

> <PUBCHEM_CACTVS_TPSA>
67.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.17427596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  13  8
10  16  8
11  13  8
12  15  8
14  18  8
15  17  8
16  19  8
18  19  8
3  11  8
3  9  8
4  12  8
4  5  8
5  17  8
9  10  8
9  14  8

$$$$