128682
  -OEChem-05261305092D

 45 48  0     1  0  0  0  0  0999 V2000
    6.9343   -0.0825    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.5381   -0.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7202    2.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.5826    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2022   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    2.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -3.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -3.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -3.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8044   -1.0076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018   -1.0575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1988   -1.0575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776    1.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    2.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    2.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763   -0.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033    0.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563    0.4544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -1.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -1.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    3.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712   -3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -4.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7226    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2560    2.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 19  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 28  1  0  0  0  0
 12 19  2  0  0  0  0
 12 29  1  0  0  0  0
 13 20  2  0  0  0  0
 13 30  1  0  0  0  0
 14 21  2  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 22  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128682

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
419

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACxUAAAHAAQAAAADCjBGAQywINAAACAAiRCQACCAAAhAgAIiAAIZIgIICLA0dGEIAhgkADIyAcQgMAOiAAAQAQSAAAQAACACCQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-ethyl-6-phenyl-6H-phenanthridine-3,8-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
5-ethyl-6-phenyl-6H-phenanthridine-3,8-diamine

> <PUBCHEM_IUPAC_NAME>
5-ethyl-6-phenyl-6H-phenanthridine-3,8-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethyl-6-phenyl-6H-phenanthridine-3,8-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-amino-5-ethyl-6-phenyl-6H-phenanthridin-8-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,21H,2,22-23H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XYJODUBPWNZLML-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
315.173548

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3

> <PUBCHEM_MOLECULAR_WEIGHT>
315.41154

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)N)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)N)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
55.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.173548

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
12  19  8
13  20  8
14  21  8
15  20  8
17  22  8
18  23  8
19  21  8
22  24  8
23  24  8
4  25  3
5  11  8
5  7  8
6  12  8
6  8  8
7  13  8
8  14  8
9  17  8
9  18  8

$$$$