72677848
  -OEChem-04232414122D

 72 76  0     1  0  0  0  0  0999 V2000
    6.3966    3.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    3.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -1.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.7912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    2.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    2.2912    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2626   -2.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0422   -2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113   -4.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113   -3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    0.3738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -0.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -0.3164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    0.3738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    0.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    0.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -1.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -1.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -1.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -1.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    2.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520   -2.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   -3.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1610   -2.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131   -4.2033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1683   -4.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437   -2.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7322   -2.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    2.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197   -5.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777   -4.6634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2129   -3.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1261   -3.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    3.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    3.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -0.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.7058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4621    1.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2592    1.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -1.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    4.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1252    2.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3281    2.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2827    1.2543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1296    1.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9027    2.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.3192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 64  1  0  0  0  0
  2 25  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  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 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 18 26  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  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 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 59  1  0  0  0  0
 27 30  2  0  0  0  0
 27 60  1  0  0  0  0
 28 31  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 31 32  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72677848

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAeIAAAA8WIAAAAAAAFgB8AAAHgAQCAAADyzhngYyxvPJlgCoAyVyVACCiCAhIiAImSE+bJgOdvLEsZuUcChm1hnY6AeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1'-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]butan-1-one

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

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

> <PUBCHEM_IUPAC_NAME>
1-[1'-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]butan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1'-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]butan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1'-(cyclopentylmethyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-2-yl]butan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H39N3O3/c1-3-6-24(32)30-18-27(11-13-29(14-12-27)16-19-7-4-5-8-19)25-21-10-9-20(33-2)15-22(21)28-26(25)23(30)17-31/h9-10,15,19,23,28,31H,3-8,11-14,16-18H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GREXCBBAZRFLOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
453.29914211

> <PUBCHEM_MOLECULAR_FORMULA>
C27H39N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
453.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)N1CC2(CCN(CC2)CC3CCCC3)C4=C(C1CO)NC5=C4C=CC(=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)N1CC2(CCN(CC2)CC3CCCC3)C4=C(C1CO)NC5=C4C=CC(=C5)OC

> <PUBCHEM_CACTVS_TPSA>
68.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.29914211

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  14  8
11  18  8
15  24  3
18  21  8
18  26  8
21  27  8
26  29  8
27  30  8
29  30  8
6  14  8
6  21  8

$$$$