72675020
  -OEChem-04182420532D

 67 72  0     1  0  0  0  0  0999 V2000
   13.3248    4.3971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    4.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -2.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -0.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    2.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    2.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    2.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    2.8971    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4503    1.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4587    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -5.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4587    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4081   -0.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081    0.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    0.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    1.5048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    3.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    3.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    3.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    4.4797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -0.3573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    2.3117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6655   -1.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -0.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5316   -3.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1897    4.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    1.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    0.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -0.7133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.4029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7256   -4.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5927    5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9957    2.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -5.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
  2 55  1  0  0  0  0
  3 20  2  0  0  0  0
  4 22  2  0  0  0  0
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  5 33  1  0  0  0  0
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  8 16  1  0  0  0  0
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  8 47  1  0  0  0  0
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  9 52  1  0  0  0  0
 10 22  1  0  0  0  0
 10 28  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
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 17 46  1  0  0  0  0
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 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 25  2  0  0  0  0
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 27 29  2  0  0  0  0
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 29 34  1  0  0  0  0
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 31 36  1  0  0  0  0
 31 58  1  0  0  0  0
 32 37  2  0  0  0  0
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 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
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 35 38  1  0  0  0  0
 35 64  1  0  0  0  0
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 38 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72675020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
889

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAAAAAAAAAAAAAAAABYAWAAAAA8YMEAAAAAAFgB9AAAHwAQCAAADizhng4zxvPJlgCoAyRiVACCiCAhIiAImSA+bJiOduLE8ZuUcChu1hvY6CeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-N1'-phenyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-N1'-phenylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1-<I>N</I>&apos;-phenylspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-1&apos;,2-dicarboxamide

> <PUBCHEM_IUPAC_NAME>
2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1-N'-phenylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-N1'-phenyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-(4-fluorophenyl)-7-methoxy-1-methylol-N-phenyl-spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1',2-dicarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H28FN5O4/c1-39-21-11-12-22-23(13-21)33-26-24(14-36)35(28(38)32-20-9-7-18(30)8-10-20)17-29(25(22)26)15-34(16-29)27(37)31-19-5-3-2-4-6-19/h2-13,24,33,36H,14-17H2,1H3,(H,31,37)(H,32,38)

> <PUBCHEM_IUPAC_INCHIKEY>
XRKPXLPYEZNIPA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
529.21253255

> <PUBCHEM_MOLECULAR_FORMULA>
C29H28FN5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
529.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)C(=O)NC5=CC=CC=C5)C(=O)NC6=CC=C(C=C6)F)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)C(=O)NC5=CC=CC=C5)C(=O)NC6=CC=C(C=C6)F)CO

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
529.21253255

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
15  16  8
15  18  8
17  21  3
18  19  8
18  23  8
19  24  8
23  25  8
24  26  8
25  26  8
27  29  8
27  30  8
28  31  8
28  32  8
29  34  8
30  35  8
31  36  8
32  37  8
34  38  8
35  38  8
36  39  8
37  39  8
8  16  8
8  19  8

$$$$