60186876
  -OEChem-04252410382D

 72 77  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
60186876

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQBAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFgB9AAAHwQQSAAADizh3g4zx/PJlgKoAyRiVHDCiDAhIiAImTg+bJiOduLEsZuUcChu1hvY6CeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S)-1'-(benzenesulfonyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1S)-1'-(benzenesulfonyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>)-1&apos;-(benzenesulfonyl)-<I>N</I>-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(1S)-1'-(benzenesulfonyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S)-N-(3-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(phenylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S)-1'-besyl-N-(3-fluorophenyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H31FN4O5S/c1-40-22-10-11-24-25(17-22)33-28-26(18-36)35(29(37)32-21-7-5-6-20(31)16-21)19-30(27(24)28)12-14-34(15-13-30)41(38,39)23-8-3-2-4-9-23/h2-11,16-17,26,33,36H,12-15,18-19H2,1H3,(H,32,37)/t26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DLODIHSEMZELCB-AREMUKBSSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
578.19991944

> <PUBCHEM_MOLECULAR_FORMULA>
C30H31FN4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
578.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CCN(CC4)S(=O)(=O)C5=CC=CC=C5)C(=O)NC6=CC(=CC=C6)F)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)S(=O)(=O)C5=CC=CC=C5)C(=O)NC6=CC(=CC=C6)F)CO

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
578.19991944

> <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>
10  17  8
10  22  8
16  17  8
16  21  8
18  23  5
21  22  8
21  25  8
22  26  8
25  28  8
26  29  8
27  30  8
27  31  8
28  29  8
30  33  8
31  34  8
32  36  8
32  37  8
33  35  8
34  35  8
36  39  8
37  40  8
39  41  8
40  41  8

$$$$