60187944
  -OEChem-05092406032D

 56 60  0     1  0  0  0  0  0999 V2000
    6.3966   -3.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    3.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    2.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -0.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -1.5841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    1.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    1.8301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626   -2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286   -3.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1286   -3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    0.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -0.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -1.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -1.3154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -0.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -0.2525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    0.4378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -2.4852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    2.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1537   -4.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1036   -4.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112   -3.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2363   -2.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    2.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    3.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -1.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    2.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471    3.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504    2.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.2448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506    0.7932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976    1.0201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1707    1.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    3.9501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.9602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.7803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 21  1  0  0  0  0
  2 53  1  0  0  0  0
  3 22  2  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 21  1  1  0  0  0
 15 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60187944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAGABYAWAAAAA8QAAAAAAAAFgB8AAAHgAACAAADyzhngYyxvMMFgCoAyVyVACCiCAhIiAI2CE+bJgOdvLE8ZuUcChmxhnY6AeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(1S)-1'-(cyclopropanecarbonyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(1S)-1'-[cyclopropyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(1<I>S</I>)-1&apos;-(cyclopropanecarbonyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3&apos;-azetidine]-2-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[(1S)-1'-(cyclopropanecarbonyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(1S)-1'-cyclopropylcarbonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(1S)-1'-(cyclopropanecarbonyl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-beta-carboline-4,3'-azetidine]-2-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O4/c1-13(27)25-12-22(10-24(11-22)21(28)14-4-5-14)19-16-7-6-15(29-3)8-17(16)23(2)20(19)18(25)9-26/h6-8,14,18,26H,4-5,9-12H2,1-3H3/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MYYJMBIDNXNFGM-GOSISDBHSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
397.20015635

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
397.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CC2(CN(C2)C(=O)C3CC3)C4=C(C1CO)N(C5=C4C=CC(=C5)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CC2(CN(C2)C(=O)C3CC3)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C

> <PUBCHEM_CACTVS_TPSA>
75

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.20015635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  13  8
11  19  8
15  21  5
19  20  8
19  23  8
20  25  8
23  26  8
25  28  8
26  28  8
7  13  8
7  20  8

$$$$