20945410
  -OEChem-05082413142D

 63 66  0     0  0  0  0  0  0999 V2000
    6.1974    5.2976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -1.7024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974   -1.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974   -1.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -2.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -3.6503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    1.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974   -4.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -2.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -3.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -4.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064   -3.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -4.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096   -5.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852   -5.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    3.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314    3.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    4.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -0.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740   -0.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193    1.3802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740    0.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    1.3802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -2.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -2.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307   -5.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -4.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -3.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -4.2427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -5.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -5.6793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -5.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -5.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1491   -3.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -2.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659   -2.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -4.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -5.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112   -5.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836   -5.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -5.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868   -4.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004    4.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945    4.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  5 23  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  1  0  0  0  0
 28 60  1  0  0  0  0
 29 31  2  0  0  0  0
 29 61  1  0  0  0  0
 30 32  2  0  0  0  0
 30 62  1  0  0  0  0
 31 32  1  0  0  0  0
 31 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20945410

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAABwAAAHgYAQAAADArB3iQywZMMEAKoAyVyVHDCgDAlByAI2DU4ZtgIYHrB15GUIYxghgDIyUccAAAOAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethyl-pyrrol-3-yl]-(1-piperidyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[[4-(4-chlorophenyl)-1-piperazinyl]sulfonyl]-1,2,5-trimethyl-3-pyrrolyl]-(1-piperidinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-piperidin-1-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrol-3-yl]-piperidin-1-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethyl-pyrrol-3-yl]-piperidin-1-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[4-(4-chlorophenyl)piperazino]sulfonyl-1,2,5-trimethyl-pyrrol-3-yl]-piperidino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31ClN4O3S/c1-17-21(23(29)27-11-5-4-6-12-27)22(18(2)25(17)3)32(30,31)28-15-13-26(14-16-28)20-9-7-19(24)8-10-20/h7-10H,4-6,11-16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WEZHHVJGVBWUCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
478.1805397

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31ClN4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
479.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(N1C)C)S(=O)(=O)N2CCN(CC2)C3=CC=C(C=C3)Cl)C(=O)N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(N1C)C)S(=O)(=O)N2CCN(CC2)C3=CC=C(C=C3)Cl)C(=O)N4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.1805397

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10  15  8
10  18  8
15  22  8
24  28  8
24  29  8
28  30  8
29  31  8
30  32  8
31  32  8
9  18  8
9  22  8

$$$$