1750826
  -OEChem-09272320502D

 52 55  0     1  0  0  0  0  0999 V2000
    9.6814   -1.4816    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -3.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374   -0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -2.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195    3.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8661    4.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -1.1644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -0.0402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -0.3957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7328   -2.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0274   -1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -2.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -1.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498    0.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -2.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -2.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6255    0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -1.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9235    1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701    2.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527   -4.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    3.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175    4.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570   -0.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395   -2.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -2.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -2.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.5798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -2.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672    1.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1795   -2.0238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385   -2.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.0332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    1.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499    2.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903   -5.0094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1658   -5.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2150   -4.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    4.4116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0022    5.1882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2256    4.7811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 18  1  0  0  0  0
  2 29  1  0  0  0  0
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  4 18  2  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 30  2  0  0  0  0
  7  9  1  0  0  0  0
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  7 17  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  1  0  0  0
 10 33  1  0  0  0  0
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 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
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 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 37  1  0  0  0  0
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 26 28  2  0  0  0  0
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 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
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 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1750826

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgIQAAAADCvBnkYyyPPJlACoAyXyXACCgCAlAiAImSG4bNhKZvLAtbnVMQhk1gHY6YeY2fOewAAAAAACAACAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R)-2-(2-chloro-1-oxoethyl)-1-(4-methoxycarbonylphenyl)-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>)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (1S,3R)-2-(2-chloroacetyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1S,3R)-2-(2-chloranylethanoyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R)-1-(4-carbomethoxyphenyl)-2-(2-chloroacetyl)-1,3,4,9-tetrahydro-beta-carboline-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TXJZRSRTYPUYRW-NQIIRXRSSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
440.1138995

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21ClN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
440.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1CC2=C(C(N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)NC4=CC=CC=C24

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)[C@H]1CC2=C([C@@H](N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)NC4=CC=CC=C24

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.1138995

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  18  5
11  12  8
12  14  8
14  16  8
14  19  8
15  21  8
15  22  8
16  20  8
19  24  8
20  25  8
21  26  8
22  27  8
24  25  8
26  28  8
27  28  8
8  11  8
8  16  8
9  15  6

$$$$