72676267
  -OEChem-05112422142D

 70 75  0     1  0  0  0  0  0999 V2000
    6.3966   -5.0171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    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
    2.4110    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4587    0.8971    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  3  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
    7.2626    2.8971    0.0000 C   0  0  3  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
    5.4503    1.0924    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
    4.8667    1.8971    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
    7.2626   -1.5171    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
    9.8606    2.3971    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
   10.7267    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.3971    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
   11.5927    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    1.3971    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
   13.3248    1.3971    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
    9.3932    3.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961    3.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505    4.4797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    3.7894    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
    8.1286    5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    3.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3237    1.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1296    2.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    0.2771    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
    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
    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
   13.6348    0.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8617    1.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0148    1.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  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 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 47  1  0  0  0  0
  9 21  1  0  0  0  0
  9 29  1  0  0  0  0
  9 54  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 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  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 26  2  0  0  0  0
 23 53  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  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
 37 38  1  0  0  0  0
 37 66  1  0  0  0  0
 38 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>
72676267

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
851

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
AUZAHNIGPMYELL-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(CN(C3)C(=O)NC4=CC(=CC=C4)F)C5=C(C2CO)NC6=C5C=CC(=C6)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CN2CC3(CN(C3)C(=O)NC4=CC(=CC=C4)F)C5=C(C2CO)NC6=C5C=CC(=C6)OC

> <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  16  8
14  17  8
15  20  3
17  19  8
17  22  8
19  23  8
22  25  8
23  26  8
24  27  8
24  28  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  16  8
8  19  8

$$$$