1088438
  -OEChem-04192419132D

 33 35  0     0  0  0  0  0  0999 V2000
    4.9889   -0.5234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394   -0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -0.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316    3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    0.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954    1.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284    2.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -1.7417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209    3.0861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242    3.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    3.4713    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  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1088438

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQQQAAADAiBXgAz0bZIEAKgAyRiZHDCgD0hEqAJmDgwdJiIaKLAmZGUIAhogAJIyCcQgAAOEAAAAAAAACAgAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(p-tolylsulfonyl)benzimidazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-methylphenyl)sulfonyl-2-benzimidazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-methylphenyl)sulfonylbenzimidazol-2-amine

> <PUBCHEM_IUPAC_NAME>
1-(4-methylphenyl)sulfonylbenzimidazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-methylphenyl)sulfonylbenzimidazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1-tosylbenzimidazol-2-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
SRFABRWQVPCPRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
287.07284784

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
287.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=C2N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=C2N

> <PUBCHEM_CACTVS_TPSA>
86.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.07284784

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  18  8
12  16  8
13  17  8
14  19  8
15  16  8
15  17  8
18  19  8
4  10  8
4  7  8
5  10  8
5  9  8
7  11  8
7  9  8
8  12  8
8  13  8
9  14  8

$$$$