60190402
  -OEChem-05251301182D

 60 64  0     1  0  0  0  0  0999 V2000
    6.3966    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -2.2477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    3.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286   -4.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -0.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    2.1665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    2.4713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -2.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286   -4.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    2.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    2.6665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4503    0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -1.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -0.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    2.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196   -3.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9376   -3.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -3.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8887   -3.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -0.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081    0.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171    0.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -0.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    0.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    2.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    3.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    3.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    4.2491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -0.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    2.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6655   -1.9377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506    1.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976    1.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1707    2.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    4.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -0.9439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601   -2.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789   -3.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1769   -4.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0803   -4.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4783   -3.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971   -2.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 51  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4 27  1  0  0  0  0
  4 31  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 41  1  0  0  0  0
  9 20  1  0  0  0  0
  9 28  1  0  0  0  0
  9 46  1  0  0  0  0
 10 30  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  6  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
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 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60190402

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
776

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAABYAWLAAAA8QAAAAAAAAFgB/AAAHgAUCAAADizhngYzxvPZlgCpA6VyVgCCiCAlMiAomSG/fNqOdvrE8buUcahu1pvY6WeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME>
(1R)-2-acetyl-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N5O5/c1-12-20(13(2)33-26-12)25-22(31)27-9-23(10-27)11-28(14(3)30)18(8-29)21-19(23)16-6-5-15(32-4)7-17(16)24-21/h5-7,18,24,29H,8-11H2,1-4H3,(H,25,31)/t18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FGZNAVGNXMARBU-SFHVURJKSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
453.201219

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
453.49098

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NO1)C)NC(=O)N2CC3(C2)CN(C(C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NO1)C)NC(=O)N2CC3(C2)CN([C@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.201219

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  8
15  16  8
15  18  8
17  21  6
18  19  8
18  23  8
19  24  8
23  25  8
24  27  8
25  27  8
28  29  8
28  30  8
5  10  8
5  29  8
8  16  8
8  19  8

$$$$