60194061
  -OEChem-05092419352D

 63 67  0     1  0  0  0  0  0999 V2000
    7.2626   -2.7671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2626   -2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626   -2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    2.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -0.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -1.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    1.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    1.6471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3966    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -0.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -1.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -1.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -0.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -0.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    0.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    1.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    2.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    3.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2501    0.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6486   -0.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1252    2.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3281    2.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -1.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426   -3.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -4.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826   -3.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3281   -0.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1252   -0.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2033    1.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8048    1.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8048   -0.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2033    0.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -1.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    3.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -1.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 60  1  0  0  0  0
  5 18  2  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 40  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 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  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 21  1  1  0  0  0
 15 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 30  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 31  2  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60194061

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAA8YIAAAAAAAFgB8AAAHgQQSAAADyzhngayxvPJlgKoAyVyVHCCiCAhIiAImSE+bJgOdvLE8ZuUcChm1hnY6AeY2POPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
cyclohexyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
cyclohexyl-[(1<I>S</I>)-1-(hydroxymethyl)-7-methoxy-1&apos;-methylsulfonylspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-2-yl]methanone

> <PUBCHEM_IUPAC_NAME>
cyclohexyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-methylsulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexyl-[(1S)-1'-mesyl-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-2-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31N3O5S/c1-31-16-8-9-17-18(10-16)24-21-19(11-27)26(22(28)15-6-4-3-5-7-15)14-23(20(17)21)12-25(13-23)32(2,29)30/h8-10,15,19,24,27H,3-7,11-14H2,1-2H3/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BTRNYTXWGJLTGI-LJQANCHMSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
461.19844227

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
461.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)S(=O)(=O)C)C(=O)C5CCCCC5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)S(=O)(=O)C)C(=O)C5CCCCC5)CO

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.19844227

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  16  8
14  17  8
15  21  5
17  19  8
17  24  8
19  28  8
24  30  8
28  31  8
30  31  8
9  16  8
9  19  8

$$$$