16599471
  -OEChem-05112404542D

 55 58  0     0  0  0  0  0  0999 V2000
    4.9718   -0.9741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2271   -0.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2271    2.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    0.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -0.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1370    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    0.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    0.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7351    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6012    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8691    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3332    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3332    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6012    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1332    0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1332    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1370    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2710    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   -0.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1337   -0.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4084   -0.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2054   -0.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    0.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    0.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2676    0.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4706    0.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672   -0.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0715    0.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0642    1.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    2.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3423   -0.0899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7441    0.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7441    1.4294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3423    2.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   -0.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725   -0.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696   -0.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.1833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 25  1  0  0  0  0
  4 27  1  0  0  0  0
  5 25  2  0  0  0  0
  6 26  2  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 49  1  0  0  0  0
  8 19  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 17 25  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 29  2  0  0  0  0
 26 27  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16599471

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
607

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFiR9AAAHgQQAAAADAzh3gYwz7LIFAisAyXyXAKD+KBhKjhImL1+7JgPJrLksZ+HOCrk1hH66AeY0bIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxo-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1,3-benzothiazol-2-yl)butanoic acid [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

> <PUBCHEM_IUPAC_NAME>
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-yl)butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-benzothiazol-2-yl)butyric acid [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O5S/c26-21(24-11-10-16-8-9-18-19(14-16)29-13-12-28-18)15-30-23(27)7-3-6-22-25-17-4-1-2-5-20(17)31-22/h1-2,4-5,8-9,14H,3,6-7,10-13,15H2,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
VEGSRXKXLUHQSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
440.14059304

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(O1)C=CC(=C2)CCNC(=O)COC(=O)CCCC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(O1)C=CC(=C2)CCNC(=O)COC(=O)CCCC3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.14059304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1  19  8
1  23  8
10  15  8
10  18  8
14  15  8
14  16  8
16  20  8
18  20  8
23  24  8
23  28  8
24  29  8
28  30  8
29  31  8
30  31  8
8  19  8
8  24  8

$$$$