60194011
  -OEChem-04252413442D

 54 58  0     1  0  0  0  0  0999 V2000
    6.3966   -2.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    3.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -1.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.4983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    1.8031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    1.9983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626   -2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -2.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -3.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0422   -2.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113   -4.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113   -3.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060   -0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -0.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -1.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -1.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -0.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -0.0843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    0.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    2.3083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6655    1.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1610   -2.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131   -3.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1683   -4.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437   -2.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7322   -1.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    2.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0197   -4.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777   -4.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2129   -3.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1261   -2.7916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505    3.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    2.8907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -1.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -1.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    4.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 22  1  0  0  0  0
  2 51  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 41  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 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  1  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60194011

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAABYAeIAAAA8QAAAAAAAAFgB8AAAHgAQCAAADyzhngYyxvPJlgCoAyVyVACCiCAhIiAImaE+bJgOdvLE8ZuUcChm1hnY6AeY2PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclopentyl-[(1S)-1-(hydroxymethyl)-7-methoxy-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
cyclopentyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]yl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
cyclopentyl-[(1<I>S</I>)-1-(hydroxymethyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3&apos;-azetidine]-1&apos;-yl]methanone

> <PUBCHEM_IUPAC_NAME>
cyclopentyl-[(1S)-1-(hydroxymethyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclopentyl-[(1S)-1-(hydroxymethyl)-7-methoxy-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclopentyl-[(1S)-7-methoxy-1-methylol-spiro[1,2,3,9-tetrahydro-beta-carboline-4,3'-azetidine]-1'-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N3O3/c1-27-14-6-7-15-16(8-14)23-19-17(9-25)22-10-21(18(15)19)11-24(12-21)20(26)13-4-2-3-5-13/h6-8,13,17,22-23,25H,2-5,9-12H2,1H3/t17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PYVDFQKEMJYAHM-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
369.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)C(NCC34CN(C4)C(=O)C5CCCC5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)[C@H](NCC34CN(C4)C(=O)C5CCCC5)CO

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.20524173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  12  8
10  16  8
13  22  5
16  19  8
16  23  8
19  24  8
23  25  8
24  26  8
25  26  8
6  12  8
6  19  8

$$$$