60192305
  -OEChem-04192411432D

 58 62  0     1  0  0  0  0  0999 V2000
    6.3966   -3.0171    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
    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  2  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
    9.8606    2.3971    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
    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
    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
    8.1286   -5.0171    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
    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
    9.5506    1.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976    2.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1707    2.9340    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
    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
    9.5316   -4.8271    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
  1 28  1  0  0  0  0
  2 20  1  0  0  0  0
  2 51  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 30  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 41  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  1  0  0  0  0
  9 46  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 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  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  6  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
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 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  2  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192305

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAAAAAAAAAAAAAAAABYAWAAAAA8YIAAAAAAAFgB9AAAHwAQCAAADizhng4zxvPJlgCoAyVyVACCiCAhIiAImSA+bJiOduLE8ZuUcChu1hvY6CeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25FN4O4/c1-14(31)29-13-24(11-28(12-24)23(32)27-18-6-4-3-5-17(18)25)21-16-8-7-15(33-2)9-19(16)26-22(21)20(29)10-30/h3-9,20,26,30H,10-13H2,1-2H3,(H,27,32)/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FUEKNFTXOVIIEY-FQEVSTJZSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
452.18598345

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25FN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
452.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CC2(CN(C2)C(=O)NC3=CC=CC=C3F)C4=C(C1CO)NC5=C4C=CC(=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CC2(CN(C2)C(=O)NC3=CC=CC=C3F)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC

> <PUBCHEM_CACTVS_TPSA>
97.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.18598345

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  6
17  18  8
17  22  8
18  23  8
22  24  8
23  26  8
24  26  8
27  28  8
27  29  8
28  31  8
29  32  8
31  33  8
32  33  8
8  15  8
8  18  8

$$$$