60187946
  -OEChem-04262401512D

 72 76  0     1  0  0  0  0  0999 V2000
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    8.9946    3.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.5135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267   -3.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -0.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    2.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    2.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    2.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8353    1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1252    3.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60187946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAABYAWAAAAA8YIAAAAAAAFgB9AAAHgAQCAAADizhngYzxvPMFgCoAyRiVACCiCAhIiAI2KA+bJiOduLE8ZuUcChu1hvY6AeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S)-1-(hydroxymethyl)-7-methoxy-1'-[(4-methoxyphenyl)methyl]-9-methyl-N-propyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1S)-1-(hydroxymethyl)-7-methoxy-1'-[(4-methoxyphenyl)methyl]-9-methyl-N-propyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>)-1-(hydroxymethyl)-7-methoxy-1&apos;-[(4-methoxyphenyl)methyl]-9-methyl-<I>N</I>-propylspiro[1,3-dihydropyrido[3,4-b]indole-4,3&apos;-azetidine]-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(1S)-1-(hydroxymethyl)-7-methoxy-1'-[(4-methoxyphenyl)methyl]-9-methyl-N-propylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S)-1-(hydroxymethyl)-7-methoxy-1'-[(4-methoxyphenyl)methyl]-9-methyl-N-propyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S)-7-methoxy-9-methyl-1-methylol-1'-p-anisyl-N-propyl-spiro[1,3-dihydro-beta-carboline-4,3'-azetidine]-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H36N4O4/c1-5-12-29-27(34)32-18-28(16-31(17-28)14-19-6-8-20(35-3)9-7-19)25-22-11-10-21(36-4)13-23(22)30(2)26(25)24(32)15-33/h6-11,13,24,33H,5,12,14-18H2,1-4H3,(H,29,34)/t24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HHXCNMYEESWPRU-XMMPIXPASA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
492.27365564

> <PUBCHEM_MOLECULAR_FORMULA>
C28H36N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
492.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)N1CC2(CN(C2)CC3=CC=C(C=C3)OC)C4=C(C1CO)N(C5=C4C=CC(=C5)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=O)N1CC2(CN(C2)CC3=CC=C(C=C3)OC)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C

> <PUBCHEM_CACTVS_TPSA>
79.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.27365564

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  14  8
12  16  8
15  19  5
16  18  8
16  21  8
18  24  8
21  25  8
22  27  8
22  28  8
24  26  8
25  26  8
27  30  8
28  31  8
30  33  8
31  33  8
7  14  8
7  18  8

$$$$