60193677
  -OEChem-05112415502D

 74 79  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
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    8.9946    3.8971    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
    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
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    9.8606    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8353    1.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2626   -3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6486    0.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1252    3.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1252    0.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2033    2.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 48  1  0  0  0  0
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 23 51  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60193677

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
909

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uQAAAAAAAAAAAAAAAABYAWAAAAA8YMEAAAAAAFgB9AAAHwAQCAAADyzhng4zxvPMFgCoAyVyVACCiCAhIiAI2CE+bJiOdvLE8ZuUcChu1hvY6CeY2POPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R)-2-(cyclohexanecarbonyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1R)-2-[cyclohexyl(oxo)methyl]-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>)-2-(cyclohexanecarbonyl)-<I>N</I>-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3&apos;-azetidine]-1&apos;-carboxamide

> <PUBCHEM_IUPAC_NAME>
(1R)-2-(cyclohexanecarbonyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R)-2-cyclohexylcarbonyl-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H35FN4O4/c1-33-24-14-22(39-2)11-12-23(24)26-27(33)25(15-36)35(28(37)19-7-4-3-5-8-19)18-30(26)16-34(17-30)29(38)32-21-10-6-9-20(31)13-21/h6,9-14,19,25,36H,3-5,7-8,15-18H2,1-2H3,(H,32,38)/t25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PJNWSULJKXSRME-VWLOTQADSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
534.26423377

> <PUBCHEM_MOLECULAR_FORMULA>
C30H35FN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
534.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CN(C4)C(=O)NC5=CC(=CC=C5)F)C(=O)C6CCCCC6)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)NC5=CC(=CC=C5)F)C(=O)C6CCCCC6)CO

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.26423377

> <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  21  6
17  18  8
17  25  8
18  27  8
25  31  8
27  32  8
31  32  8
33  34  8
33  35  8
34  37  8
35  38  8
37  39  8
38  39  8
8  15  8
8  18  8

$$$$