62309684
  -OEChem-04242413482D

 40 42  0     1  0  0  0  0  0999 V2000
    4.6783    2.4698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -0.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368    0.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6419   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249   -2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3 15  2  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  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62309684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
374

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgQACAAACCjB1gQyybMIEgisASTyTACD8KBhCjhImD24ZJgKYKLgkbGUYAhggAD4yAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazinyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazino]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19N3O2S/c1-11(15(19)20)18-8-6-17(7-9-18)10-14-16-12-4-2-3-5-13(12)21-14/h2-5,11H,6-10H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
BVGNLNHVVUCPDU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
305.11979803

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
305.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)N1CCN(CC1)CC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)O)N1CCN(CC1)CC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
84.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.11979803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  14  8
1  16  8
11  13  3
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
6  14  8
6  17  8

$$$$