60192459
  -OEChem-05052404562D

 71 75  0     1  0  0  0  0  0999 V2000
    6.3966    3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    2.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8353    1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60192459

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
719

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB9AAAHgAQCAAADizhngYzxvPJlgCoAyRiVACCiCAhIiAImaA+bJiOduLEsZuUcChu1hvY6AeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(1R)-1-(hydroxymethyl)-7-methoxy-1'-(phenylmethyl)-N-propan-2-yl-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>)-1&apos;-benzyl-1-(hydroxymethyl)-7-methoxy-<I>N</I>-propan-2-ylspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(1R)-1'-benzyl-1-(hydroxymethyl)-7-methoxy-N-propan-2-ylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R)-1-(hydroxymethyl)-7-methoxy-1'-(phenylmethyl)-N-propan-2-yl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H36N4O3/c1-19(2)29-27(34)32-18-28(11-13-31(14-12-28)16-20-7-5-4-6-8-20)25-22-10-9-21(35-3)15-23(22)30-26(25)24(32)17-33/h4-10,15,19,24,30,33H,11-14,16-18H2,1-3H3,(H,29,34)/t24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XJPFUMPQUSJEKG-DEOSSOPVSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
476.27874102

> <PUBCHEM_MOLECULAR_FORMULA>
C28H36N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
476.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC(=O)N1CC2(CCN(CC2)CC3=CC=CC=C3)C4=C(C1CO)NC5=C4C=CC(=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC(=O)N1CC2(CCN(CC2)CC3=CC=CC=C3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.27874102

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
12  13  8
12  17  8
14  19  6
17  18  8
17  22  8
18  23  8
22  25  8
23  26  8
24  28  8
24  29  8
25  26  8
28  32  8
29  33  8
32  34  8
33  34  8
6  13  8
6  18  8

$$$$