60187432
  -OEChem-04262413472D

 69 74  0     1  0  0  0  0  0999 V2000
   13.3248    4.1665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
    9.8606    2.1665    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
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    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
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    8.1286   -3.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267    2.6665    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
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   10.7267    3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5927    2.1665    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
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    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
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    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
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   10.0803   -4.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9957    2.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  1  0  0  0  0
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  5 35  1  0  0  0  0
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 21 26  1  0  0  0  0
 23 49  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60187432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
946

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAAAAAAAAAAAAAAAABYAWLAAAA8YIAAAAAAAFgB/AAAHwAUCAAADizhng4zxvPZlgCpA6RyVgCCiCAlMiAomSG/fNqOdvrE8buUcahu1pvY6WeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R)-N1'-(3,5-dimethylisoxazol-4-yl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1R)-N1'-(3,5-dimethyl-4-isoxazolyl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>)-1-<I>N</I>&apos;-(3,5-dimethyl-1,2-oxazol-4-yl)-2-<I>N</I>-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-1&apos;,2-dicarboxamide

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R)-N1'-(3,5-dimethyl-1,2-oxazol-4-yl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H29FN6O5/c1-15-24(16(2)40-33-15)32-26(37)34-12-28(13-34)14-35(27(38)30-18-6-4-17(29)5-7-18)22(11-36)25-23(28)20-9-8-19(39-3)10-21(20)31-25/h4-10,22,31,36H,11-14H2,1-3H3,(H,30,38)(H,32,37)/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RGFHOENIHDBENQ-QFIPXVFZSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
548.21834621

> <PUBCHEM_MOLECULAR_FORMULA>
C28H29FN6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
548.6

> <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)NC6=CC=C(C=C6)F

> <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)NC6=CC=C(C=C6)F

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.21834621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
12  32  8
17  18  8
17  20  8
19  23  6
20  21  8
20  25  8
21  26  8
25  27  8
26  28  8
27  28  8
29  31  8
29  32  8
30  33  8
30  34  8
33  38  8
34  39  8
38  40  8
39  40  8
6  12  8
6  31  8
9  18  8
9  21  8

$$$$