70694711
  -OEChem-05012417222D

 50 53  0     0  0  0  0  0  0999 V2000
    9.0281    0.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    3.3117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    0.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    3.6860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -3.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    2.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    3.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654    2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    2.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293   -1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3413    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053    4.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984   -1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3618    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    3.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6837    2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    1.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894   -2.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0070    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    0.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858   -0.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4200    0.2039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819   -0.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476   -1.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    0.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1655    3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1949    4.0711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968    4.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156    4.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459   -2.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801   -1.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    0.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    3.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2897    2.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    1.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -2.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -3.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    2.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5670   -4.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650   -3.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1336   -0.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6140    0.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805    1.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5 24  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 12 14  1  0  0  0  0
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 12 29  1  0  0  0  0
 13 21  2  0  0  0  0
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 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 22  2  0  0  0  0
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 17 34  1  0  0  0  0
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 18 24  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70694711

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFix0AAAHgAQAAAADAzBnwYz9v/MFACgAyZiZACCiCkhIqAJ2KA+bJiMLuLE+duENChs0BPI6CewwPAOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-(2-methoxy-5-methyl-indolo[2,3-b]quinolin-11-yl)butane-1,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N'-(2-methoxy-5-methyl-11-indolo[2,3-b]quinolinyl)butane-1,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-(2-methoxy-5-methylindolo[2,3-b]quinolin-11-yl)butane-1,4-diamine

> <PUBCHEM_IUPAC_NAME>
N'-(2-methoxy-5-methylindolo[2,3-b]quinolin-11-yl)butane-1,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-(2-methoxy-5-methyl-indolo[2,3-b]quinolin-11-yl)butane-1,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminobutyl-(2-methoxy-5-methyl-quinindolin-11-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N4O/c1-25-18-10-9-14(26-2)13-16(18)20(23-12-6-5-11-22)19-15-7-3-4-8-17(15)24-21(19)25/h3-4,7-10,13,23H,5-6,11-12,22H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UHDIFVJJENNBGX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
348.19501140

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C=C(C=C2)OC)C(=C3C1=NC4=CC=CC=C43)NCCCCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C=C(C=C2)OC)C(=C3C1=NC4=CC=CC=C43)NCCCCN

> <PUBCHEM_CACTVS_TPSA>
65.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.19501140

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  16  8
11  13  8
11  19  8
13  21  8
15  20  8
16  22  8
19  23  8
2  10  8
2  8  8
20  22  8
21  25  8
23  25  8
4  13  8
4  8  8
6  11  8
6  7  8
7  9  8
9  10  8
9  15  8

$$$$