43066813
  -OEChem-05092420412D

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    9.2763   -2.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301   -0.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6334   -0.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9691    0.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704    0.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5527    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6648    0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -1.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9226   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2583   -0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5690   -1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9011   -2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    0.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1797   -1.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880   -2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2902   -0.2995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6970    0.2328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3202   -2.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292    0.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    0.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4408   -0.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0136    1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0136    1.9088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5065    2.6080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7181    2.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    0.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -1.7994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6724   -0.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085   -2.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569   -0.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    3.1141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1756   -1.5458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5400    0.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
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  4 14  2  0  0  0  0
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  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
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 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
43066813

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
792

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB0AAAHgQQQAAADQjB2gQ+wZPMEAKoAjV3VHDCgDAxAiAI2D04dJgIYPLAkZGUIAxglADIyAcUgIAOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-indolin-1-ylphenyl)-1-(1-methylpyrrol-3-yl)sulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2,3-dihydroindol-1-yl)phenyl]-1-[(1-methyl-3-pyrrolyl)sulfonyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(2,3-dihydroindol-1-yl)phenyl]-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(2,3-dihydroindol-1-yl)phenyl]-1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(2,3-dihydroindol-1-yl)phenyl]-1-(1-methylpyrrol-3-yl)sulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-indolin-1-ylphenyl)-1-(1-methylpyrrol-3-yl)sulfonyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28N4O3S/c1-27-14-13-21(18-27)33(31,32)28-15-10-20(11-16-28)25(30)26-22-7-3-5-9-24(22)29-17-12-19-6-2-4-8-23(19)29/h2-9,13-14,18,20H,10-12,15-17H2,1H3,(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
LXBCOTWYEDPJDZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
464.18821194

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
464.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=CC(=C1)S(=O)(=O)N2CCC(CC2)C(=O)NC3=CC=CC=C3N4CCC5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=CC(=C1)S(=O)(=O)N2CCC(CC2)C(=O)NC3=CC=CC=C3N4CCC5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
83

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.18821194

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
15  22  8
15  23  8
18  19  8
18  24  8
19  25  8
20  21  8
20  26  8
21  27  8
23  28  8
24  30  8
25  29  8
26  31  8
27  32  8
29  30  8
31  32  8
8  22  8
8  28  8

$$$$