66872341
  -OEChem-04252422152D

 50 54  0     0  0  0  0  0  0999 V2000
    8.3374    1.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0027   -1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.1856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -0.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814   -0.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3534   -0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3307   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6361    0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9800   -1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6520   -1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2854   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6294   -1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2627   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9347   -0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -1.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -1.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    1.2883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    1.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   -1.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466   -0.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.5462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147   -0.9336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1641   -1.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5701    1.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1534    1.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2420    0.4231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4627   -2.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8688    0.2221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0460   -2.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4520    0.5650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5407   -0.6347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 36  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 41  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
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66872341

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB9AAAHgAQAAAADAzBngQxxvPJlACoAyRiVACCiCAhIiAImSA+bJiMZuLEsZuWOCju1hvI6CeQ0MMOgAAAAgACAAAAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-phenoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-phenoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-phenoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3-phenoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-phenoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-phenoxyphenyl)-1,3,4,9-tetrahydro-beta-carboline-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21N3O2/c28-24(25-17-7-6-10-19(15-17)29-18-8-2-1-3-9-18)27-14-13-21-20-11-4-5-12-22(20)26-23(21)16-27/h1-12,15,26H,13-14,16H2,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
DSHUQCWFRVNOQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
383.16337692

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
383.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC2=C1C3=CC=CC=C3N2)C(=O)NC4=CC(=CC=C4)OC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC2=C1C3=CC=CC=C3N2)C(=O)NC4=CC(=CC=C4)OC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
57.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.16337692

> <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>
11  12  8
11  13  8
12  15  8
13  16  8
15  17  8
16  17  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
4  12  8
4  7  8
6  11  8
6  7  8

$$$$