34903263
  -OEChem-05112413022D

 32 34  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
    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
    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
    6.1279    0.0000    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
    7.1279    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
   10.6279   -0.8660    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
    9.1279    0.0000    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
   10.1279   -0.0000    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
    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
   11.6279   -0.8660    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
    7.3179   -1.4030    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
    8.8179    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
   10.4379    0.5369    0.0000 H   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
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4 21  3  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  2  0  0  0  0
 12 23  1  0  0  0  0
 13 19  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34903263

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYAAAAADAqBXiAywbIIEAi0ByRiRACj8KBhDzhImDwwZpgIoKLhk5GEIAhggADoyAcQgAAOQAIAAAIAAQCABAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(p-tolyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-(5-chloranyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-(5-chloro-1,3-benzothiazol-2-yl)-3-(p-tolyl)acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11ClN2S/c1-11-2-4-12(5-3-11)8-13(10-19)17-20-15-9-14(18)6-7-16(15)21-17/h2-9H,1H3/b13-8+

> <PUBCHEM_IUPAC_INCHIKEY>
ZZHZXXFDQGICHL-MDWZMJQESA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
310.0331472

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11ClN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
310.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C=C(C#N)C2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)/C=C(\C#N)/C2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
64.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.0331472

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  16  8
11  17  8
12  18  8
13  19  8
14  16  8
15  17  8
18  19  8
2  6  8
2  7  8
3  5  8
3  7  8
5  12  8
5  6  8
6  13  8
8  14  8
8  15  8

$$$$