60192328
  -OEChem-05082421442D

 68 73  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
    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  1  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
    8.1286   -2.0171    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
    8.9946   -3.5171    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
   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
    8.9946   -4.5171    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
    2.0000   -0.1481    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
   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
   12.4587    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171    0.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -0.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.7392   -2.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -1.4345    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
    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
    9.5316   -3.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7256   -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
    9.5316   -4.8271    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
    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
    8.1286   -5.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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
  1 39  1  0  0  0  0
  2 20  1  0  0  0  0
  2 56  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 35  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  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 18  1  0  0  0  0
  8 47  1  0  0  0  0
  9 21  1  0  0  0  0
  9 28  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  1  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 25  2  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  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 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 57  1  0  0  0  0
 30 34  2  0  0  0  0
 30 58  1  0  0  0  0
 31 37  1  0  0  0  0
 31 59  1  0  0  0  0
 32 38  2  0  0  0  0
 32 60  1  0  0  0  0
 33 36  2  0  0  0  0
 33 61  1  0  0  0  0
 34 36  1  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 66  1  0  0  0  0
 37 39  2  0  0  0  0
 37 67  1  0  0  0  0
 38 39  1  0  0  0  0
 38 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192328

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
886

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAAAAAAAAAAAAAAAABYAWAAAAA8YMEAAAAAAFgB9AAAHwAQCAAADizhng4zxvPJlgCoAyVyVACCiCAhIiAImSE+bJiOdvLE9ZuUcChu1hvY6CeY2POPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H29FN4O4/c1-39-22-11-12-23-24(14-22)33-28-25(15-36)35(29(38)32-21-9-7-20(31)8-10-21)18-30(27(23)28)16-34(17-30)26(37)13-19-5-3-2-4-6-19/h2-12,14,25,33,36H,13,15-18H2,1H3,(H,32,38)/t25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XAQJKRDUCBGEHR-RUZDIDTESA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
528.21728358

> <PUBCHEM_MOLECULAR_FORMULA>
C30H29FN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
528.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)C(=O)CC5=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@H](N(CC34CN(C4)C(=O)CC5=CC=CC=C5)C(=O)NC6=CC=C(C=C6)F)CO

> <PUBCHEM_CACTVS_TPSA>
97.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
528.21728358

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
14  15  8
14  17  8
16  20  5
17  18  8
17  22  8
18  24  8
22  25  8
24  26  8
25  26  8
27  29  8
27  30  8
28  31  8
28  32  8
29  33  8
30  34  8
31  37  8
32  38  8
33  36  8
34  36  8
37  39  8
38  39  8
8  15  8
8  18  8

$$$$