72677150
  -OEChem-05062412532D

 61 65  0     1  0  0  0  0  0999 V2000
    6.3966    2.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    2.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927   -0.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -2.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    0.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    1.1471    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4503   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -1.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -1.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -1.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -1.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -0.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    1.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426   -3.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -3.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826   -3.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    2.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    2.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -2.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471    2.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504    1.7098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    0.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1252    1.6220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3281    1.6220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2501   -0.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6486   -0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -2.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2033    0.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8048    1.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3281   -1.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1252   -1.3278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    3.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7452   -2.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -2.1529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 58  1  0  0  0  0
  2 18  2  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  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 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 43  1  0  0  0  0
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 23 27  2  0  0  0  0
 23 48  1  0  0  0  0
 24 28  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 29  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
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 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72677150

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAABYAWAAAAA8SIAAAAAAAFgB8AAAHgAACAAADyzhngYyxvMMFgCoAyVyVACCiCAhIiAI2CE+bJgOdvLE8ZuWcChmxhnY6Aey0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-(hydroxymethyl)-7-methoxy-1&apos;,9-dimethylspiro[1,3-dihydropyrido[3,4-b]indole-4,3&apos;-azetidine]-2-yl]-(oxan-4-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[1-(hydroxymethyl)-7-methoxy-1',9-dimethylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]-(oxan-4-yl)methanone

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31N3O4/c1-24-12-23(13-24)14-26(22(28)15-6-8-30-9-7-15)19(11-27)21-20(23)17-5-4-16(29-3)10-18(17)25(21)2/h4-5,10,15,19,27H,6-9,11-14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JNZYEAMSUYTPKA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
413.23145648

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
413.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC2(C1)CN(C(C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5CCOCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC2(C1)CN(C(C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5CCOCC5

> <PUBCHEM_CACTVS_TPSA>
67.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.23145648

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  13  8
12  15  8
14  19  3
15  16  8
15  21  8
16  23  8
21  26  8
23  27  8
26  27  8
7  13  8
7  16  8

$$$$