2803133
  -OEChem-04262423582D

 60 63  0     1  0  0  0  0  0999 V2000
    6.3301   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -6.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -6.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  2  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 22 29  1  0  0  0  0
 22 52  1  0  0  0  0
 23 30  2  0  0  0  0
 23 53  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  2  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2803133

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
691

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAABQAAAHgQQQAAADDzh2AYzwYPABAKEAiRCQHDCABAhAgkIiBgIbIiKJiLAsZmHMAhs0APY6CeQwKAOAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-2-phenyl-N-[4-(1-piperidylsulfonyl)phenyl]morpholine-4-carbothioamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-phenyl-N-[4-(1-piperidinylsulfonyl)phenyl]-4-morpholinecarbothioamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-2-phenyl-<I>N</I>-(4-piperidin-1-ylsulfonylphenyl)morpholine-4-carbothioamide

> <PUBCHEM_IUPAC_NAME>
3-methyl-2-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)morpholine-4-carbothioamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)morpholine-4-carbothioamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-2-phenyl-N-(4-piperidinosulfonylphenyl)morpholine-4-carbothioamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O3S2/c1-18-22(19-8-4-2-5-9-19)29-17-16-26(18)23(30)24-20-10-12-21(13-11-20)31(27,28)25-14-6-3-7-15-25/h2,4-5,8-13,18,22H,3,6-7,14-17H2,1H3,(H,24,30)

> <PUBCHEM_IUPAC_INCHIKEY>
SBSLEILIJQINBR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
459.16503414

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
459.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(OCCN1C(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(OCCN1C(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.16503414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  19  3
19  22  8
19  23  8
20  25  8
20  26  8
22  29  8
23  30  8
24  27  8
24  28  8
25  27  8
26  28  8
29  31  8
30  31  8
9  18  3

$$$$