68169770
  -OEChem-04192404062D

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    7.1441    0.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    1.9807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.6370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4083    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7189    4.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3653    4.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6974    4.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0937    0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4473   -0.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802    0.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    1.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664    2.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    1.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -0.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -3.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   -4.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476   -5.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443   -4.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4687    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    5.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9720    4.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6200   -4.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
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  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
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 11 40  1  0  0  0  0
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 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
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 28 57  1  0  0  0  0
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 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68169770

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAAAAAADAzBngYyxvMMFACgAyRiRACCiCAhIiAI2CA+7JgNZuLEsZuUMCpmwBnK6Aew0PMOoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,6-dimethoxy-1,2-dimethyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]indole

> <PUBCHEM_IUPAC_CAS_NAME>
5,6-dimethoxy-1,2-dimethyl-3-[2-(4-phenyl-1-piperazinyl)ethyl]indole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,6-dimethoxy-1,2-dimethyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]indole

> <PUBCHEM_IUPAC_NAME>
5,6-dimethoxy-1,2-dimethyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,6-dimethoxy-1,2-dimethyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,6-dimethoxy-1,2-dimethyl-3-[2-(4-phenylpiperazino)ethyl]indole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31N3O2/c1-18-20(21-16-23(28-3)24(29-4)17-22(21)25(18)2)10-11-26-12-14-27(15-13-26)19-8-6-5-7-9-19/h5-9,16-17H,10-15H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
NFPXNRJIABFZGM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
393.24162724

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC(=C(C=C2N1C)OC)OC)CCN3CCN(CC3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC(=C(C=C2N1C)OC)OC)CCN3CCN(CC3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
29.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.24162724

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
12  13  8
12  14  8
13  15  8
13  17  8
15  19  8
16  23  8
16  24  8
17  21  8
19  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
5  14  8
5  15  8

$$$$