23641069
  -OEChem-04272400342D

 52 55  0     1  0  0  0  0  0999 V2000
    2.0000   -0.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8703    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.1984   -2.5823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.1506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6260   -1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5321    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0375   -0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274   -2.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025   -1.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3518   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3311    0.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9961   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -1.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255    1.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214   -1.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196   -1.8631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    1.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2214    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    0.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411    0.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958   -1.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7928   -1.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644   -0.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -0.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7644   -2.7817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4465   -3.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396    0.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0941   -1.9861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5260    0.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6033   -0.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  6  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  6  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23641069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8QIAAAAAAAFiB8AAAHgAQAAAADRzhngY+yPPJlACoAzT3TACCiCAxIiAI2aE4ZNgIJPLAsZGEIAhmkADI6IeY/c5OgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1S,4aS,8aS)-7-[2-(1H-indol-3-yl)ethyl]-1-methyl-1,4a,5,6,8,8a-hexahydropyrano[3,4-c]pyridine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4aS,8aS)-7-[2-(1H-indol-3-yl)ethyl]-1-methyl-1,4a,5,6,8,8a-hexahydropyrano[3,4-c]pyridine-4-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>S</I>,4<I>a</I><I>S</I>,8<I>a</I><I>S</I>)-7-[2-(1<I>H</I>-indol-3-yl)ethyl]-1-methyl-1,4<I>a</I>,5,6,8,8<I>a</I>-hexahydropyrano[3,4-c]pyridine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (1S,4aS,8aS)-7-[2-(1H-indol-3-yl)ethyl]-1-methyl-1,4a,5,6,8,8a-hexahydropyrano[3,4-c]pyridine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1S,4aS,8aS)-7-[2-(1H-indol-3-yl)ethyl]-1-methyl-1,4a,5,6,8,8a-hexahydropyrano[3,4-c]pyridine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4aS,8aS)-7-[2-(1H-indol-3-yl)ethyl]-1-methyl-1,4a,5,6,8,8a-hexahydropyrano[3,4-c]pyridine-4-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2O3/c1-14-18-12-23(10-8-17(18)19(13-26-14)21(24)25-2)9-7-15-11-22-20-6-4-3-5-16(15)20/h3-6,11,13-14,17-18,22H,7-10,12H2,1-2H3/t14-,17-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NYNOIMNCLKTWCG-WBAXXEDZSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
354.19434270

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CN(CCC2C(=CO1)C(=O)OC)CCC3=CNC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]2CN(CC[C@@H]2C(=CO1)C(=O)OC)CCC3=CNC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
54.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.19434270

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  14  6
18  19  8
18  20  8
19  21  8
19  22  8
21  24  8
22  25  8
24  26  8
25  26  8
5  20  8
5  21  8
6  27  6
7  28  6

$$$$