60190454
  -OEChem-04262418562D

 77 81  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
    7.2626   -1.5600    0.0000 N   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
    5.4503    2.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    2.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2626   -2.5600    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
    5.4503    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.9400    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
   11.5927    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    0.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    1.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    2.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3932   -2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961   -2.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    3.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    4.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961   -5.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3932   -5.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4712   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4712   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -0.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4621    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2592    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -0.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2827    1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1296    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9027    2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3467    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1067    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 68  1  0  0  0  0
  2 24  2  0  0  0  0
  3 32  1  0  0  0  0
  3 35  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 50  1  0  0  0  0
  7 30  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  6  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 25  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 26  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 27  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 31  2  0  0  0  0
 28 63  1  0  0  0  0
 29 32  2  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 32  1  0  0  0  0
 31 67  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60190454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
719

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB8AAAHgAQCAAADyzhngYyxvPJlgCoAyVyVACCiCAhIiAImSC+bJgOduLEsbuUcChm1hnY6AeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(1R)-1'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-(dimethylamino)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(1R)-1'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-2-(dimethylamino)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(1<I>R</I>)-1&apos;-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-2-yl]-2-(dimethylamino)ethanone

> <PUBCHEM_IUPAC_NAME>
1-[(1R)-1'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-(dimethylamino)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(1R)-1'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-(dimethylamino)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(1R)-1'-(cyclohexylmethyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-2-yl]-2-(dimethylamino)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H42N4O3/c1-30(2)17-25(34)32-19-28(11-13-31(14-12-28)16-20-7-5-4-6-8-20)26-22-10-9-21(35-3)15-23(22)29-27(26)24(32)18-33/h9-10,15,20,24,29,33H,4-8,11-14,16-19H2,1-3H3/t24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZRKITZYHNFGMNB-DEOSSOPVSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
482.32569121

> <PUBCHEM_MOLECULAR_FORMULA>
C28H42N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
482.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC(=O)N1CC2(CCN(CC2)CC3CCCCC3)C4=C(C1CO)NC5=C4C=CC(=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC(=O)N1CC2(CCN(CC2)CC3CCCCC3)C4=C([C@@H]1CO)NC5=C4C=CC(=C5)OC

> <PUBCHEM_CACTVS_TPSA>
72

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.32569121

> <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  15  8
12  19  8
16  23  6
19  20  8
19  28  8
20  29  8
28  31  8
29  32  8
31  32  8
6  15  8
6  20  8

$$$$