60312626
  -OEChem-05092401032D

 52 55  0     1  0  0  0  0  0999 V2000
    5.5443    1.9621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7697   -0.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4825    1.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.5747    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.1279    1.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1224   -0.6792    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3303   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4643   -2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7212   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7916    0.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0787   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9002   -0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5825   -2.2238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9200   -1.4658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0036   -2.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8287   -2.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1842   -1.1782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3567   -1.9898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2105    0.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    0.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    1.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4891   -1.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2703   -1.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6684   -0.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    2.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -0.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    2.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 39  1  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60312626

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgQQAAAADCjB3gYyybPIFAisAyXyXACD8KBhCjhImD24ZJgKYLLgkbGVIAhklAD4yAeYkQIOCAAAgAAAAQAQAAEAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxo-ethyl]pyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-2-pyrrolidinecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 1-[2-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amino]-2-oxidanylidene-ethyl]pyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-keto-2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethyl]pyrrolidine-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O3S/c1-14-5-10-17-19(12-14)29-21(24-17)15-6-8-16(9-7-15)23-20(26)13-25-11-3-4-18(25)22(27)28-2/h5-10,12,18H,3-4,11,13H2,1-2H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ULFRXEIKSQLONE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
409.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CN4CCCC4C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)CN4CCCC4C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  22  8
1  23  8
15  17  8
15  18  8
17  20  8
18  21  8
19  20  8
19  21  8
23  24  8
23  25  8
24  27  8
25  26  8
26  28  8
27  28  8
7  22  8
7  24  8
8  13  3

$$$$