60193895
  -OEChem-05042418002D

 54 58  0     1  0  0  0  0  0999 V2000
    8.9946    2.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    2.6471    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
    7.2626    1.1471    0.0000 C   0  0  1  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
    9.8606    0.6471    0.0000 C   0  0  0  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
    8.9946    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3607   -0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8607    0.6471    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
    7.2626    2.1471    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
    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
    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
   10.0211    1.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8857   -0.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8356   -0.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4433    0.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9683    1.2577    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
    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
    3.7635   -2.2920    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
    1.4348   -1.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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 16  2  0  0  0  0
  2 21  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 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  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 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  1  0  0  0
 12 34  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 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  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>
60193895

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
604

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAGABYAWAAAAA8QAAAAAAAAFgB8AAAHgAACAAADyzhngYyxvMMFgCoAyVyVACCiCAhIiAI2CE+bJgOdvLE8ZuUcChmxhnY6AeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
NWBUARKYCBZUDT-QGZVFWFLSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
369.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC2(C1)CN(C(C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5CC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC2(C1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)C5CC5

> <PUBCHEM_CACTVS_TPSA>
57.9

> <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>
11  13  8
11  15  8
12  21  5
15  19  8
15  22  8
19  24  8
22  25  8
24  26  8
25  26  8
6  13  8
6  19  8

$$$$