68282782
  -OEChem-05072401252D

 39 41  0     0  0  0  0  0  0999 V2000
    2.0000    0.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    6.8335    0.0094    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
    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
    3.7320    2.9708    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
    6.5577   -1.7512    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
    8.0974   -2.2485    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
    5.9377   -1.7523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997   -2.6121    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
    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
    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 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  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 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68282782

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB/AAAHgAYAAAADAzBngY+xvNMFACiAzRnRACSjCAxsiAY2CA+/JgNZuLE8duUtCpm2BnK6Aew0LMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N4O2/c1-20-14-7-11-3-4-18(13(11)8-15(14)21-2)5-6-19-10-12(16)9-17-19/h3-4,7-10H,5-6,16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QGXVBMKHNQMUAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
286.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
286.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C=CN2CCN3C=C(C=N3)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C=CN2CCN3C=C(C=N3)N)OC

> <PUBCHEM_CACTVS_TPSA>
67.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.14297583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

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

$$$$