60190384
  -OEChem-04262418152D

 67 71  0     1  0  0  0  0  0999 V2000
    8.9946    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -3.0600    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
    8.1286   -3.0600    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
    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
    8.1286   -0.0600    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
    7.2626    2.4400    0.0000 C   0  0  1  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
    9.8606    1.9400    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   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3607    1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8607    1.9400    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
    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
    7.2626    3.4400    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
    7.2626   -2.5600    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
    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
    8.1286   -4.0600    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
    7.2626   -4.5600    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
    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
    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
    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
    7.7995    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0211    2.5389    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
    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
    9.8857    0.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8356    0.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4433    1.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9683    2.5506    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
    7.8732    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
    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
    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
    8.6655   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6655   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6846   -5.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5316   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3046   -4.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526   -4.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7256   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726   -5.0969    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 21  2  0  0  0  0
  2 24  1  0  0  0  0
  2 56  1  0  0  0  0
  3 26  2  0  0  0  0
  4 29  1  0  0  0  0
  4 33  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 26  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  7 50  1  0  0  0  0
  8 26  1  0  0  0  0
  8 30  1  0  0  0  0
  8 57  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 14 24  1  1  0  0  0
 14 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
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 25 53  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60190384

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
749

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAGAAAAWAAAAA8WIAAAAAAAFgB8AAAHgAQCAAADyzhngYzxvPJlgCoAyVyVACCiCAhIiAImaE+bJiOdvLEsZuUcChu1hvY6AeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>)-2-(cyclopropanecarbonyl)-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]-1&apos;-carboxamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H34N4O4/c1-15(2)26-24(32)28-10-8-25(9-11-28)14-29(23(31)16-4-5-16)20(13-30)22-21(25)18-7-6-17(33-3)12-19(18)27-22/h6-7,12,15-16,20,27,30H,4-5,8-11,13-14H2,1-3H3,(H,26,32)/t20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HZPFXTXZSUAGQW-HXUWFJFHSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
454.25800558

> <PUBCHEM_MOLECULAR_FORMULA>
C25H34N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
454.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5CC5

> <PUBCHEM_CACTVS_TPSA>
97.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.25800558

> <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>
11  15  8
11  22  8
14  24  5
22  23  8
22  25  8
23  27  8
25  28  8
27  29  8
28  29  8
7  15  8
7  23  8

$$$$