5892137
  -OEChem-04262411232D

 49 53  0     1  0  0  0  0  0999 V2000
    7.5438    5.2934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0247   -4.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -1.9798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.8307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   -3.6754    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4878   -3.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839   -4.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338   -5.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527   -2.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    1.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6255    2.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9235    3.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701    4.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    4.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527   -3.5807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -3.3738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -4.0432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8675   -4.9135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527   -5.5867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1794   -5.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695   -5.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2990   -3.0187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -2.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795   -2.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.4507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -1.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    2.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.7466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    2.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672    3.0291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    4.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 19  2  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  4 39  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 40  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
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  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
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 13 17  2  0  0  0  0
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 14 20  2  0  0  0  0
 15 22  2  0  0  0  0
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 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 41  1  0  0  0  0
 20 23  1  0  0  0  0
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 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  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
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 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5892137

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAFgB/gAAHwAQAAAADBzhng4wwPLJlACoAyVyVACCgCQnEiAImaG4dNgKYPLAlbGXIQhklgDYyYeYmcKegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-fluorophenyl)-N-(tetrahydrofuran-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-fluorophenyl)-N-(2-oxolanylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-fluorophenyl)-<I>N</I>-(oxolan-2-ylmethyl)-9<I>H</I>-pyrido[3,4-b]indole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-fluorophenyl)-N-(tetrahydrofurfuryl)-9H-beta-carboline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20FN3O2/c24-15-9-7-14(8-10-15)21-22-18(17-5-1-2-6-19(17)26-22)12-20(27-21)23(28)25-13-16-4-3-11-29-16/h1-2,5-10,12,16,26H,3-4,11,13H2,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
AXSGJZFDQFXCKM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
389.15395505

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
389.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(OC1)CNC(=O)C2=NC(=C3C(=C2)C4=CC=CC=C4N3)C5=CC=C(C=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(OC1)CNC(=O)C2=NC(=C3C(=C2)C4=CC=CC=C4N3)C5=CC=C(C=C5)F

> <PUBCHEM_CACTVS_TPSA>
67

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.15395505

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
12  13  8
12  14  8
12  18  8
13  17  8
14  15  8
14  20  8
15  22  8
16  18  8
20  23  8
21  25  8
21  26  8
22  24  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
5  13  8
5  15  8
6  16  8
6  17  8
7  11  3

$$$$