168895274
  -OEChem-06202408572D

 50 54  0     1  0  0  0  0  0999 V2000
    7.0864   -3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -2.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374    0.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8258    2.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7351    3.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -0.5329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    0.2358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7328   -1.5235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3364    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498    1.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6255    1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9235    2.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -1.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701    2.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    3.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527   -3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570    0.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395   -1.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -2.0540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -2.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -2.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    0.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672    1.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    3.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -0.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5147   -1.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3296    3.7759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    4.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903   -4.3779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1658   -4.4272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2150   -3.5517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0980   -1.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8707   -0.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 29  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  1  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 17 27  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 30  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168895274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAFgB9AAAHgAQAAAADCzBngcyzvPJlACoAyXyXACCiCAhIiAImSG+7NgfZvLEsbu1MCpk1hHe6Ie42fOeoAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R)-1-(1,3-benzodioxol-5-yl)-2-(1-oxoprop-2-enyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>S</I>,3<I>R</I>)-1-(1,3-benzodioxol-5-yl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1S,3R)-1-(1,3-benzodioxol-5-yl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R)-2-acryloyl-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydro-beta-carboline-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N2O5/c1-3-20(26)25-17(23(27)28-2)11-15-14-6-4-5-7-16(14)24-21(15)22(25)13-8-9-18-19(10-13)30-12-29-18/h3-10,17,22,24H,1,11-12H2,2H3/t17-,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BZODWEHRZJOVCH-VGSWGCGISA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
404.13722174

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
404.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1CC2=C(C(N1C(=O)C=C)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)[C@H]1CC2=C([C@@H](N1C(=O)C=C)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.13722174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  11  8
11  13  8
13  15  8
13  18  8
14  19  8
14  20  8
15  21  8
18  23  8
19  22  8
20  25  8
21  24  8
22  26  8
23  24  8
25  26  8
7  10  8
7  15  8
8  14  6
9  16  5

$$$$
