60189824
  -OEChem-05042419342D

 68 73  0     1  0  0  0  0  0999 V2000
    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
   12.3094    2.1665    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
    9.8606    1.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8094    3.0326    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
    8.1286   -3.0841    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    0.3301    0.0000 C   0  0  0  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
    6.3966    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    1.8301    0.0000 C   0  0  2  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
    3.4060   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6402    1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312    2.8246    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
   11.8481    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881    3.4938    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
    8.2891   -2.4852    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
    6.6520   -2.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   -3.1667    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
    7.7995    2.1401    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
    9.8606    0.7101    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
   11.2417    0.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9770   -0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4546    0.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5029    3.9545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6273    3.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    3.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 59  1  0  0  0  0
  2 24  2  0  0  0  0
  3 29  1  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  8 30  1  0  0  0  0
  8 58  1  0  0  0  0
  9 32  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  6  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 28  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60189824

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
805

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAGABYAWLAAAA8QAAAAAAAAFgB/AAAHgAUCAAADyzhngYzxvPcFgCpA6RyVgCCiCAlMiAo2CG/fNqOdvrE8buUcahuxpvY6WeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R)-1'-(cyclopropylmethyl)-N-(3,5-dimethylisoxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1R)-1'-(cyclopropylmethyl)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>)-1&apos;-(cyclopropylmethyl)-<I>N</I>-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3&apos;-azetidine]-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(1R)-1'-(cyclopropylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R)-1'-(cyclopropylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R)-1'-(cyclopropylmethyl)-N-(3,5-dimethylisoxazol-4-yl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-beta-carboline-4,3'-azetidine]-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H33N5O4/c1-15-23(16(2)35-28-15)27-25(33)31-14-26(12-30(13-26)10-17-5-6-17)22-19-8-7-18(34-4)9-20(19)29(3)24(22)21(31)11-32/h7-9,17,21,32H,5-6,10-14H2,1-4H3,(H,27,33)/t21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XKSIWSGTCPACLT-NRFANRHFSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
479.25325455

> <PUBCHEM_MOLECULAR_FORMULA>
C26H33N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
479.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NO1)C)NC(=O)N2CC3(CN(C3)CC4CC4)C5=C(C2CO)N(C6=C5C=CC(=C6)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NO1)C)NC(=O)N2CC3(CN(C3)CC4CC4)C5=C([C@@H]2CO)N(C6=C5C=CC(=C6)OC)C

> <PUBCHEM_CACTVS_TPSA>
96

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.25325455

> <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>
15  19  8
15  21  8
20  23  6
21  22  8
21  25  8
22  27  8
25  28  8
27  29  8
28  29  8
30  31  8
30  32  8
4  31  8
4  9  8
7  19  8
7  22  8
9  32  8

$$$$