60192435
  -OEChem-04242405332D

 78 83  0     1  0  0  0  0  0999 V2000
    7.4355   -1.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4355   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    1.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6316    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015    2.9400    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4355   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    3.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    3.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5695    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1675    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0336    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7656    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7656    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4977    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5136    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9121    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9121    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5136    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9724    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5136   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9121    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306    3.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5661    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690    3.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2234    5.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    4.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857    0.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    2.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    0.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3015    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4966    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3026    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    2.4802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    2.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    1.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355   -6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0555   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8077    1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0346    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1877    2.4769    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  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2 22  1  0  0  0  0
  2 61  1  0  0  0  0
  5 28  1  0  0  0  0
  5 39  1  0  0  0  0
  6 37  1  0  0  0  0
  6 41  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 53  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 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 17  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 18  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  1  0  0  0
 15 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 24  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 27  2  0  0  0  0
 23 58  1  0  0  0  0
 24 28  2  0  0  0  0
 24 59  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 29 33  1  0  0  0  0
 29 62  1  0  0  0  0
 30 34  2  0  0  0  0
 30 63  1  0  0  0  0
 31 35  1  0  0  0  0
 31 64  1  0  0  0  0
 32 36  2  0  0  0  0
 32 65  1  0  0  0  0
 33 37  2  0  0  0  0
 33 66  1  0  0  0  0
 34 37  1  0  0  0  0
 34 67  1  0  0  0  0
 35 38  2  0  0  0  0
 35 68  1  0  0  0  0
 36 38  1  0  0  0  0
 36 69  1  0  0  0  0
 38 40  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 41 76  1  0  0  0  0
 41 77  1  0  0  0  0
 41 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
966

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OABAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFgB9AAAHgQQSAAADizh3gYyx/PJlgKgAyRiRHDCiDAhIiAImTg+bJgOduLEsZuUcChm0BnY6AeQ0PMPsAAAAgACAABgAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1'-(p-tolylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[(1S)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1&apos;-(4-methylphenyl)sulfonylspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-1-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[(1S)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S)-7-methoxy-2-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S)-7-methoxy-2-p-anisyl-1'-tosyl-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-1-yl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H37N3O5S/c1-22-4-11-26(12-5-22)41(37,38)35-16-14-32(15-17-35)21-34(19-23-6-8-24(39-2)9-7-23)29(20-36)31-30(32)27-13-10-25(40-3)18-28(27)33-31/h4-13,18,29,33,36H,14-17,19-21H2,1-3H3/t29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DUPNGABRXASNLM-GDLZYMKVSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
575.24539246

> <PUBCHEM_MOLECULAR_FORMULA>
C32H37N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
575.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)CN(C(C4=C3C5=C(N4)C=C(C=C5)OC)CO)CC6=CC=C(C=C6)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC3(CC2)CN([C@@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)CC6=CC=C(C=C6)OC

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
575.24539246

> <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>
14  16  8
14  19  8
15  22  5
19  21  8
19  23  8
21  24  8
23  27  8
24  28  8
25  29  8
25  30  8
26  31  8
26  32  8
27  28  8
29  33  8
30  34  8
31  35  8
32  36  8
33  37  8
34  37  8
35  38  8
36  38  8
9  16  8
9  21  8

$$$$