60193776
  -OEChem-05062401012D

 71 75  0     1  0  0  0  0  0999 V2000
    6.3966    3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    3.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -0.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -1.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    1.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3966    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1286   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6286   -4.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1286   -3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2626    2.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4503    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4587    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1537   -4.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1036   -4.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112   -3.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2363   -2.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    3.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    3.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -1.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    3.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471    3.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504    2.6856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -1.3161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1252    2.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3281    2.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1942    1.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9912    1.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5652   -1.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1487    2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 61  1  0  0  0  0
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 10 37  1  0  0  0  0
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 11 18  1  0  0  0  0
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 28 29  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60193776

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAGAAAAWAAAAA8WIAAAAAAAFgB8AAAHgAQCAAADyzhngYzxvPMFgCoAyRiVACCiCAhIiAI2KA+bJiOduLEsZuUcChu1hvY6AeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S)-1'-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1S)-1'-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>)-1&apos;-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-<I>N</I>-propylspiro[1,3-dihydropyrido[3,4-b]indole-4,4&apos;-piperidine]-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(1S)-1'-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S)-1'-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H38N4O3/c1-4-11-27-25(32)30-17-26(9-12-29(13-10-26)15-18-5-6-18)23-20-8-7-19(33-3)14-21(20)28(2)24(23)22(30)16-31/h7-8,14,18,22,31H,4-6,9-13,15-17H2,1-3H3,(H,27,32)/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OFZASKGRQMQFAA-JOCHJYFZSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
454.29439109

> <PUBCHEM_MOLECULAR_FORMULA>
C26H38N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
454.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)N1CC2(CCN(CC2)CC3CC3)C4=C(C1CO)N(C5=C4C=CC(=C5)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=O)N1CC2(CCN(CC2)CC3CC3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C

> <PUBCHEM_CACTVS_TPSA>
70

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.29439109

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  19  8
12  21  8
20  23  5
21  22  8
21  25  8
22  27  8
25  28  8
27  29  8
28  29  8
6  19  8
6  22  8

$$$$