60187015
  -OEChem-04182416302D

 72 77  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
60187015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYBAAAAAAAAAAAAAAAAAAWAAAAA8eMECAAAAAFgB9AAAHwQQSAAADizh3g4zx/PJlgKoAyRiVHDCiDAhIiAImTg+bJiOduLEsZuUcChu1hvY6CeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H30F2N4O5S/c1-41-22-9-10-24-25(16-22)34-28-26(17-37)36(29(38)33-21-7-5-19(31)6-8-21)18-30(27(24)28)11-13-35(14-12-30)42(39,40)23-4-2-3-20(32)15-23/h2-10,15-16,26,34,37H,11-14,17-18H2,1H3,(H,33,38)/t26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IIRCMEJERQETGC-AREMUKBSSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
596.19049757

> <PUBCHEM_MOLECULAR_FORMULA>
C30H30F2N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
596.6

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

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
596.19049757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
11  18  8
11  23  8
17  18  8
17  22  8
19  24  5
22  23  8
22  26  8
23  27  8
26  29  8
27  30  8
28  31  8
28  32  8
29  30  8
31  35  8
32  34  8
33  37  8
33  38  8
34  36  8
35  36  8
37  40  8
38  41  8
40  42  8
41  42  8

$$$$