60185224
  -OEChem-04202400112D

 72 77  0     1  0  0  0  0  0999 V2000
    9.8606   -3.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    3.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3094    2.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -1.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    1.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8094    3.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    0.6471    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
    6.3966    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    2.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4503    0.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6402    1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312    3.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8481    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881    3.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -0.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -0.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    0.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    0.7548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520   -2.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   -2.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    2.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917   -3.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    2.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    3.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    3.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3932   -1.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961   -1.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180   -3.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   -4.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -1.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4712   -2.8748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -2.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961   -4.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3932   -4.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -1.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    4.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.1529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2417    0.6333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9770    0.1558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4546    0.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5029    4.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6273    4.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6732    3.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 22  1  0  0  0  0
  2 63  1  0  0  0  0
  3 25  2  0  0  0  0
  4 31  1  0  0  0  0
  4 35  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 48  1  0  0  0  0
  9 25  1  0  0  0  0
  9 32  1  0  0  0  0
  9 62  1  0  0  0  0
 10 34  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 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 22  1  1  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 29  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 28  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 26 30  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  2  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60185224

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
821

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAABYAWLAAAA8SIAAAAAAAFgB/AAAHgAUCAAADyzhngYzxvPZlgCpA6RyVgCCiCAlMiAomSG/fNqOdvrE8buWcahu1pvY6Wew0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>)-<I>N</I>-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-1&apos;-(oxan-4-ylmethyl)spiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-2-carboxamide

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H35N5O5/c1-16-24(17(2)37-30-16)29-26(34)32-15-27(13-31(14-27)11-18-6-8-36-9-7-18)23-20-5-4-19(35-3)10-21(20)28-25(23)22(32)12-33/h4-5,10,18,22,28,33H,6-9,11-15H2,1-3H3,(H,29,34)/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VHGYWENKJQVQTR-JOCHJYFZSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
509.26381923

> <PUBCHEM_MOLECULAR_FORMULA>
C27H35N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
509.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NO1)C)NC(=O)N2CC3(CN(C3)CC4CCOCC4)C5=C(C2CO)NC6=C5C=CC(=C6)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NO1)C)NC(=O)N2CC3(CN(C3)CC4CCOCC4)C5=C([C@H]2CO)NC6=C5C=CC(=C6)OC

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
509.26381923

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
10  34  8
15  16  8
15  19  8
18  22  5
19  21  8
19  26  8
21  29  8
26  30  8
29  31  8
30  31  8
32  33  8
32  34  8
5  10  8
5  33  8
8  16  8
8  21  8

$$$$