60190408
  -OEChem-04262410152D

 70 75  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
    5.7034   -4.2671    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
    6.7284    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1426    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    3.1471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6232    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    4.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.5695   -3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
   12.6316    4.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034   -5.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900    0.8784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900    0.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5810    0.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0325   -2.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384   -2.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3627    4.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7656    2.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    2.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    2.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7656    5.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1686    2.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7034   -5.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234   -5.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
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  5 22  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  6  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 27  2  0  0  0  0
 24 52  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 29 32  2  0  0  0  0
 29 57  1  0  0  0  0
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 30 58  1  0  0  0  0
 31 35  2  0  0  0  0
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 36 62  1  0  0  0  0
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 37 64  1  0  0  0  0
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 41 69  1  0  0  0  0
 41 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60190408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQBAAAAAAAAAAAAAAABYAWAAAAA8YMEAAAAAAFgB9AAAHwQQSAAADizh3g4zx/PJlgKoAyRiVHDCiDAhIiAImTg+bJiOduLE8ZuUcChu1hvY6CeQ0PMPoAAABgACAABAAAAMAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H29FN4O6S/c1-39-20-4-3-5-22(12-20)41(37,38)33-15-29(16-33)17-34(28(36)31-19-8-6-18(30)7-9-19)25(14-35)27-26(29)23-11-10-21(40-2)13-24(23)32-27/h3-13,25,32,35H,14-17H2,1-2H3,(H,31,36)/t25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NPGHHQBIIRMYGN-VWLOTQADSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
580.17918399

> <PUBCHEM_MOLECULAR_FORMULA>
C29H29FN4O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
580.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC=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>
COC1=CC(=CC=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>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
580.17918399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
11  18  8
11  21  8
17  18  8
17  20  8
19  22  6
20  21  8
20  24  8
21  26  8
24  27  8
25  29  8
25  30  8
26  28  8
27  28  8
29  32  8
30  33  8
31  35  8
31  36  8
32  34  8
33  34  8
35  38  8
36  39  8
38  40  8
39  40  8

$$$$