60193635
  -OEChem-04262420262D

 69 74  0     1  0  0  0  0  0999 V2000
    9.0422   -2.8020    0.0000 S   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
    6.3966    3.7912    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
    8.1286    1.7912    0.0000 N   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
    5.4503    2.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -4.2033    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
    8.1286    0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2626    2.2912    0.0000 C   0  0  1  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
    6.3966   -1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4503    0.4865    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
    8.9946    2.2912    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
    7.2626    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9652    0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7742    2.1980    0.0000 C   0  0  0  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
   10.9433    0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4433    1.4548    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
    4.0140   -0.5808    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
    3.4060    0.2575    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
    9.2113   -4.4112    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
    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
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    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
    9.8931    2.4104    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
    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
    9.3452    0.7967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9004    0.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2758    2.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4642    2.7349    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
   10.7517   -0.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5097    0.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8582    1.9156    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
    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
   10.3279   -3.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4634   -4.9776    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
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    2.5652   -1.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 33  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  1  0  0  0  0
  3 64  1  0  0  0  0
  4 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 48  1  0  0  0  0
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  9 10  1  0  0  0  0
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  9 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  1  0  0  0
 14 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 21 29  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  1  0  0  0  0
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 25 31  1  0  0  0  0
 25 55  1  0  0  0  0
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 26 27  1  0  0  0  0
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 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 30  2  0  0  0  0
 28 61  1  0  0  0  0
 29 32  2  0  0  0  0
 29 62  1  0  0  0  0
 30 32  1  0  0  0  0
 30 63  1  0  0  0  0
 33 34  2  0  0  0  0
 33 65  1  0  0  0  0
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 35 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sABAAAAAAAAAAAAAAAAAAeLEAAA8WIAAAAAAAFgB/AAAHgQQCAAADyzl3ga+x/PJlgisAzV3VACC+KBxKjhI2S0+bJgOdvLEsZuUcChm1hn46AeY2PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclopentyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methanone

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
cyclopentyl-[(1<I>S</I>)-1-(hydroxymethyl)-7-methoxy-1&apos;-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-2-yl]methanone

> <PUBCHEM_IUPAC_NAME>
cyclopentyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclopentyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclopentyl-[(1S)-7-methoxy-1-methylol-1'-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-2-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H34N4O3S/c1-34-19-6-7-20-21(14-19)29-25-22(16-32)31(26(33)18-4-2-3-5-18)17-27(24(20)25)8-11-30(12-9-27)15-23-28-10-13-35-23/h6-7,10,13-14,18,22,29,32H,2-5,8-9,11-12,15-17H2,1H3/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VTFHTYBKKRIMCM-JOCHJYFZSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
494.23516213

> <PUBCHEM_MOLECULAR_FORMULA>
C27H34N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
494.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CCN(CC4)CC5=NC=CS5)C(=O)C6CCCC6)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5=NC=CS5)C(=O)C6CCCC6)CO

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
494.23516213

> <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>
1  31  8
1  33  8
11  15  8
11  18  8
14  22  5
18  21  8
18  28  8
21  29  8
28  30  8
29  32  8
30  32  8
33  34  8
7  15  8
7  21  8
8  31  8
8  34  8

$$$$