72054374
  -OEChem-05062409582D

 42 45  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
   13.6279   -0.8660    0.0000 O   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
   12.1279    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
   13.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -1.7320    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
   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
    8.6279   -0.8660    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
    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
    6.1279    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
    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
   12.2356    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2356   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7105    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7105   -1.9441    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
    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
    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
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6 26  3  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  3  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72054374

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgYAAAAADArh3iYwwbMIFAi0ByRiRACj8KBhDzhImDw4ZpgKoKLhk5GHIAhggAD4yAcQgAAOCAIAAAIAAQAQBAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-morpholinophenyl)prop-2-enenitrile

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-chloro-1,3-benzothiazol-2-yl)-3-(4-morpholinophenyl)acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16ClN3OS/c21-16-3-6-19-18(12-16)23-20(26-19)15(13-22)11-14-1-4-17(5-2-14)24-7-9-25-10-8-24/h1-6,11-12H,7-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
KDCBNNPJOXAGPS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
381.0702610

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
381.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=CC=C(C=C2)C=C(C#N)C3=NC4=C(S3)C=CC(=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=CC=C(C=C2)C=C(C#N)C3=NC4=C(S3)C=CC(=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
77.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.0702610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  12  8
11  13  8
12  15  8
13  16  8
14  15  8
14  16  8
17  18  1
2  19  8
2  21  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
5  19  8
5  20  8

$$$$