2815701
  -OEChem-05132403532D

 42 43  0     0  0  0  0  0  0999 V2000
    4.5981    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    4.7869    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  6  1  0  0  0  0
  1  8  1  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 20  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 24  1  0  0  0  0
 12 19  2  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2815701

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
485

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQQAAADAiBWAQzwYPAAAKIAiRCUHDCABAhAgAIiBgIZIiIICLAkZGEIAhglAJIyCcQgAAOEACAAAAAAAAgAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(dimethylamino)phenyl]-3-(p-tolylsulfonyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylurea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylurea

> <PUBCHEM_IUPAC_NAME>
1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(dimethylamino)phenyl]-3-tosyl-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O3S/c1-12-4-10-15(11-5-12)23(21,22)18-16(20)17-13-6-8-14(9-7-13)19(2)3/h4-11H,1-3H3,(H2,17,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
GRIAZRCYPXFJJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
333.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC=C(C=C2)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC=C(C=C2)N(C)C

> <PUBCHEM_CACTVS_TPSA>
86.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  16  8
10  17  8
11  18  8
12  19  8
13  18  8
13  19  8
14  16  8
15  17  8
8  11  8
8  12  8
9  14  8
9  15  8

$$$$