72054379
  -OEChem-04262410052D

 37 39  0     0  0  0  0  0  0999 V2000
    2.0000    1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279    1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5910   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5910    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5 23  3  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  3  0  0  0
 15 28  1  0  0  0  0
 16 23  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72054379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYAAAAADAqBXiQywbMIEAi0ByRiRACj8KBhDzhImDw4ZpgIoKLhk5GEIAhggADoyAcQgAAOCAIAAAIAAQAQBAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-chloro-1,3-benzothiazol-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-chloro-1,3-benzothiazol-2-yl)-3-[4-(dimethylamino)phenyl]-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(5-chloro-1,3-benzothiazol-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
2-(5-chloro-1,3-benzothiazol-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-chloranyl-1,3-benzothiazol-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-chloro-1,3-benzothiazol-2-yl)-3-[4-(dimethylamino)phenyl]acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14ClN3S/c1-22(2)15-6-3-12(4-7-15)9-13(11-20)18-21-16-10-14(19)5-8-17(16)23-18/h3-10H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AMRSWVSMOXACMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
339.0596963

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14ClN3S

> <PUBCHEM_MOLECULAR_WEIGHT>
339.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C=C(C#N)C2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)C=C(C#N)C2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
68.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.0596963

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  19  8
11  20  8
15  16  1
19  21  8
2  11  8
2  14  8
20  22  8
21  22  8
4  10  8
4  14  8
6  8  8
6  9  8
7  12  8
7  13  8
8  12  8
9  13  8

$$$$