72677307
  -OEChem-05042414362D

 70 75  0     1  0  0  0  0  0999 V2000
   13.3248    4.1471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    4.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    3.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267   -3.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -0.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    2.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    2.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    2.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    2.6471    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4503    0.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    3.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    4.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4587    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4587    3.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267   -4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171    0.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -0.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -0.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081    0.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    0.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    1.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    2.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520   -1.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   -2.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    3.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    3.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    4.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -0.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    2.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -0.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    4.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917   -3.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976   -1.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -4.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1897    3.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    1.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -0.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    4.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9957    2.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1067   -4.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267   -5.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3467   -4.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 20  1  0  0  0  0
  2 56  1  0  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  4 35  1  0  0  0  0
  5 32  1  0  0  0  0
  5 39  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 49  1  0  0  0  0
  9 21  1  0  0  0  0
  9 29  1  0  0  0  0
  9 55  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 24  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 25  2  0  0  0  0
 22 52  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 27 30  1  0  0  0  0
 27 57  1  0  0  0  0
 28 31  2  0  0  0  0
 28 58  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 33 36  1  0  0  0  0
 33 61  1  0  0  0  0
 34 37  2  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 38  2  0  0  0  0
 36 66  1  0  0  0  0
 37 38  1  0  0  0  0
 37 67  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72677307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
843

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAAAAAAAAAAAAAAAABYAWAAAAA8YMEAAAAAAFgB9AAAHwAQCAAADizhng4zxvPJlgCoAyRiVACCiCAhIiAImSA+bJiOduLE8ZuUcChu1hvY6CeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-[(4-methoxyphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-[(4-methoxyphenyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-[(4-methoxyphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H31FN4O4/c1-38-22-9-3-19(4-10-22)14-34-16-30(17-34)18-35(29(37)32-21-7-5-20(31)6-8-21)26(15-36)28-27(30)24-12-11-23(39-2)13-25(24)33-28/h3-13,26,33,36H,14-18H2,1-2H3,(H,32,37)

> <PUBCHEM_IUPAC_INCHIKEY>
CQROUUIOYJQPTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
530.23293364

> <PUBCHEM_MOLECULAR_FORMULA>
C30H31FN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
530.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CN2CC3(C2)CN(C(C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CN2CC3(C2)CN(C(C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F

> <PUBCHEM_CACTVS_TPSA>
90.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
530.23293364

> <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>
14  15  8
14  17  8
16  20  3
17  19  8
17  22  8
19  24  8
22  25  8
23  27  8
23  28  8
24  26  8
25  26  8
27  30  8
28  31  8
29  33  8
29  34  8
30  32  8
31  32  8
33  36  8
34  37  8
36  38  8
37  38  8
8  15  8
8  19  8

$$$$