20909733
  -OEChem-05132417112D

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    7.3991    0.2261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6534   -0.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0431   -2.5527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7515   -3.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5274    3.0867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7183    2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641   -2.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   -3.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6883   -3.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8919   -2.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6490   -2.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569   -1.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0942   -0.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -1.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691   -1.9566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5714    0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8143    0.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    0.1859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    0.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    3.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7081    0.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    2.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    1.6728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139    0.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    3.7067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    2.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    3.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9394   -3.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8149   -3.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2952   -2.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5617   -2.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 19 44  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
20909733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB8AAAHgQQQAAADQjh3gYyyfLJlAKoAyTyTHDCgDAhAiAImTk4ZJgIIPLAkZGGIAhkkADIyAc0gMAOgAQAgAACAAAACAEAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-(6,7,8,9-tetrahydro-5<I>H</I>-carbazol-3-ylsulfonyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(6,7,8,9-tetrahydro-5H-carbazol-3-ylsulfonyl)isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N2O4S/c1-2-26-20(23)14-9-11-22(12-10-14)27(24,25)15-7-8-19-17(13-15)16-5-3-4-6-18(16)21-19/h7-8,13-14,21H,2-6,9-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BBCQQASIVFPGAV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
390.16132849

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)NC4=C3CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)NC4=C3CCCC4

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.16132849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
13  14  8
13  15  8
15  21  8
15  22  8
20  22  8
20  24  8
21  25  8
24  25  8
7  14  8
7  21  8

$$$$