60185241
  -OEChem-04262413452D

 69 74  0     1  0  0  0  0  0999 V2000
    7.4355   -1.2671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4977    4.6471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4355   -1.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355   -1.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695    4.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1675    4.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355   -0.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015    2.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    2.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336    2.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6232    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1675    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015   -2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3015   -3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355   -4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    4.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7656    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355   -5.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7656    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6316    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5810    0.8784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5136    1.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9121    1.7548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724    3.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    3.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0461    4.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6475    4.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857   -0.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    2.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -0.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336    2.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695    5.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7656    2.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0555   -5.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 50  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60185241

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQBAAAAAAAAAAAAAAABYAWAAAAA8YMEAAAAAAFgB9AAAHwQQSAAADizh3g4zx/PJlgKoAyRiVHDCiDAhIiAImTg+bJiOduLE8ZuUcChu1hvY6CeQ0PMPsAAAAgACAABgAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(p-tolylsulfonyl)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'-(4-methylphenyl)sulfonyl-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;-(4-methylphenyl)sulfonylspiro[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'-(4-methylphenyl)sulfonylspiro[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'-(4-methylphenyl)sulfonyl-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'-tosyl-spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H29FN4O5S/c1-18-3-10-22(11-4-18)40(37,38)33-15-29(16-33)17-34(28(36)31-20-7-5-19(30)6-8-20)25(14-35)27-26(29)23-12-9-21(39-2)13-24(23)32-27/h3-13,25,32,35H,14-17H2,1-2H3,(H,31,36)/t25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ONXWMFUGDMTSFO-RUZDIDTESA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
564.18426937

> <PUBCHEM_MOLECULAR_FORMULA>
C29H29FN4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
564.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CC3(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>
CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)CN([C@@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
564.18426937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
10  17  8
10  20  8
16  17  8
16  19  8
18  21  5
19  20  8
19  23  8
20  25  8
23  26  8
24  28  8
24  29  8
25  27  8
26  27  8
28  31  8
29  32  8
30  34  8
30  35  8
31  33  8
32  33  8
34  38  8
35  39  8
38  40  8
39  40  8

$$$$