60193935
  -OEChem-04232414102D

 69 74  0     1  0  0  0  0  0999 V2000
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    8.3015    2.1471    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60193935

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
916

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAA8YMEAAAAAAFgB9AAAHgQQSAAADizh3gYyx/PJlgKgAyRiRHDCiDAhIiAImTg+bJgOduLE8ZuUcChm0BnY6AeQ0PMPoAAAAgAKAABAAAAEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R)-1'-(benzenesulfonyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[(1R)-1'-(benzenesulfonyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>)-1&apos;-(benzenesulfonyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]spiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-1-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[(1R)-1'-(benzenesulfonyl)-7-methoxy-2-[(2-methoxyphenyl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R)-7-methoxy-2-[(2-methoxyphenyl)methyl]-1'-(phenylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1R)-1'-besyl-7-methoxy-2-o-anisyl-spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1-yl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H31N3O5S/c1-36-21-12-13-23-24(14-21)30-28-25(16-33)31(15-20-8-6-7-11-26(20)37-2)17-29(27(23)28)18-32(19-29)38(34,35)22-9-4-3-5-10-22/h3-14,25,30,33H,15-19H2,1-2H3/t25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JVSIWPBYEWNBFM-VWLOTQADSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
533.19844227

> <PUBCHEM_MOLECULAR_FORMULA>
C29H31N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
533.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)S(=O)(=O)C5=CC=CC=C5)CC6=CC=CC=C6OC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)[C@@H](N(CC34CN(C4)S(=O)(=O)C5=CC=CC=C5)CC6=CC=CC=C6OC)CO

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
533.19844227

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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  20  6
17  19  8
17  21  8
19  23  8
21  25  8
22  27  8
22  28  8
23  26  8
24  29  8
24  30  8
25  26  8
27  31  8
28  32  8
29  33  8
30  34  8
31  35  8
32  35  8
33  36  8
34  36  8
9  16  8
9  19  8

$$$$