60192348
  -OEChem-04192415142D

 62 66  0     1  0  0  0  0  0999 V2000
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    5.7034   -4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3015    2.9400    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
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    4.0082    2.3486    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
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    2.0000    2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9724    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
> <PUBCHEM_COMPOUND_CID>
60192348

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
782

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB9AAAHgQQSAAADizh3gYyx/LJlgKgAyRiRHDCiDAhIiAImbg+bJgOduLEsZuUcChm0BnY6AeQ0PMPoAAABgACAABAAAAMAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R)-7-methoxy-1'-(3-methoxyphenyl)sulfonyl-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[(1R)-7-methoxy-1'-(3-methoxyphenyl)sulfonyl-1-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>)-7-methoxy-1&apos;-(3-methoxyphenyl)sulfonylspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4&apos;-piperidine]-1-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[(1R)-7-methoxy-1'-(3-methoxyphenyl)sulfonylspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R)-7-methoxy-1'-(3-methoxyphenyl)sulfonyl-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1R)-7-methoxy-1'-(3-methoxyphenyl)sulfonyl-spiro[1,2,3,9-tetrahydro-beta-carboline-4,4'-piperidine]-1-yl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N3O5S/c1-31-16-4-3-5-18(12-16)33(29,30)27-10-8-24(9-11-27)15-25-21(14-28)23-22(24)19-7-6-17(32-2)13-20(19)26-23/h3-7,12-13,21,25-26,28H,8-11,14-15H2,1-2H3/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SGFNHUBONVHBBW-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
471.18279221

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
471.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC=C1)S(=O)(=O)N2CCC3(CC2)CNC(C4=C3C5=C(N4)C=C(C=C5)OC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC=C1)S(=O)(=O)N2CCC3(CC2)CN[C@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.18279221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
13  17  8
13  19  8
18  21  6
19  20  8
19  22  8
20  23  8
22  25  8
23  26  8
24  27  8
24  28  8
25  26  8
27  29  8
28  30  8
29  31  8
30  31  8
9  17  8
9  20  8

$$$$