57412040
  -OEChem-05092409482D

 44 46  0     0  0  0  0  0  0999 V2000
    2.8660    3.0490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.3538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -0.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5920   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920   -3.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4580   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0920   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5551   -3.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4020   -3.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6289   -2.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7680   -2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9950   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1480   -1.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4160   -2.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1890   -2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0360   -3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    0.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 22  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 39  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  9 26  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57412040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHgYQAAAADE7B3iQ/2bLIFAisAzV3fACD8Kl1DzlJ2D04ZtmIIPLh19GMJQholQLIyacYiQCeCAAAgAAAAQAQAAEAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl N-[6-[(2-chloro-4-pyridyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[6-[[(2-chloro-4-pyridinyl)amino]-oxomethyl]-1,3-benzothiazol-2-yl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl <I>N</I>-[6-[(2-chloropyridin-4-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate

> <PUBCHEM_IUPAC_NAME>
tert-butyl N-[6-[(2-chloropyridin-4-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl N-[6-[(2-chloranylpyridin-4-yl)carbamoyl]-1,3-benzothiazol-2-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[6-[(2-chloro-4-pyridyl)carbamoyl]-1,3-benzothiazol-2-yl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17ClN4O3S/c1-18(2,3)26-17(25)23-16-22-12-5-4-10(8-13(12)27-16)15(24)21-11-6-7-20-14(19)9-11/h4-9H,1-3H3,(H,20,21,24)(H,22,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
LFKRBBAAYYDQBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
404.0709893

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17ClN4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
404.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)NC1=NC2=C(S1)C=C(C=C2)C(=O)NC3=CC(=NC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)NC1=NC2=C(S1)C=C(C=C2)C(=O)NC3=CC(=NC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.0709893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
14  15  8
14  18  8
15  20  8
16  18  8
16  21  8
2  14  8
2  19  8
20  21  8
23  24  8
23  25  8
24  26  8
25  27  8
7  15  8
7  19  8
9  26  8
9  27  8

$$$$