146152586
  -OEChem-06142410202D

 41 43  0     0  0  0  0  0  0999 V2000
    2.0000    3.7996    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.9948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939    0.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    1.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.0675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    3.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6279   -3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453   -0.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356   -0.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6029   -1.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6029   -0.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105    1.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202    1.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1530   -1.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1530   -1.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    0.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453    1.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    1.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    3.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    3.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9379   -3.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 22  3  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152586

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABEAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAFgB8AAAHgYYAAAACArB1iQxwbLIEAjuGSVyVAiD8KBhDzhImL04ZpgIILLh05GEIAhglgDoyAcUAAAAAAIAAAIAAQAABAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-chloro-1,3-benzothiazol-2-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-(5-chloro-1,3-benzothiazol-2-yl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-chloro-1,3-benzothiazol-2-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-chloro-1,3-benzothiazol-2-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-(5-chloranyl-1,3-benzothiazol-2-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-chloro-1,3-benzothiazol-2-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17ClN4OS/c1-2-3-8-17(21-22-17)9-10-19-15(23)6-7-16-20-13-11-12(18)4-5-14(13)24-16/h1,4-5,11H,3,6-10H2,(H,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
GEQFMWHDSFNYLE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
360.0811600

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17ClN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
360.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)CCC2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)CCC2=NC3=C(S2)C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.0811600

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
18  19  8
18  20  8
19  21  8
2  17  8
2  19  8
20  23  8
21  24  8
23  24  8
7  17  8
7  18  8

$$$$
