3828324
  -OEChem-06181323492D

 45 48  0     0  0  0  0  0  0999 V2000
   12.6747   -2.5392    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7433   -1.1266    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2621   -2.4706    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5748    2.5392    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2217    1.2816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3172    1.8923    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -0.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -0.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -1.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814   -0.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867    0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3534   -1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3307   -1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6361   -0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0027   -1.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2694    1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -1.7331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -1.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    0.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    1.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466   -1.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147   -1.3313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -0.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5701    0.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1641   -1.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2420    0.0254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 37  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3828324

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IcAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwAQAAAADAjBHhQxwPPJkACoAyRiVACCgCAhAiAImSA4ZJiIYOLAkZGUIAholgLIyCcQgMAOgAACQAACAAAAAASAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3,5-bis(trifluoromethyl)phenyl]-1,3,4,9-tetrahydro-$b-carboline-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H15F6N3O/c21-19(22,23)11-7-12(20(24,25)26)9-13(8-11)27-18(30)29-6-5-15-14-3-1-2-4-16(14)28-17(15)10-29/h1-4,7-9,28H,5-6,10H2,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
IGEGVCAMWZUDOX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
427.111931

> <PUBCHEM_MOLECULAR_FORMULA>
C20H15F6N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
427.343019

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

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

> <PUBCHEM_CACTVS_TPSA>
48.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.111931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  16  8
16  17  8
16  19  8
17  20  8
19  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
9  12  8
9  17  8

$$$$