446382
  -OEChem-05122403032D

 28 28  0     1  0  0  0  0  0999 V2000
    4.5981    1.9400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  8  6  1  6  0  0  0
  6 20  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446382

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQSAAADCjBmAQwCIBAAgCIAiDSCDACAAAgAAAIiIGAAIgKIDKAkRGAYAAkkAAIiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-3-phenyl-2-(sulfamoylamino)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-3-phenyl-2-(sulfamoylamino)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-3-phenyl-2-(sulfamoylamino)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-3-phenyl-2-(sulfamoylamino)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-phenyl-2-(sulfamoylamino)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-3-phenyl-2-(sulfamoylamino)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PHGMHLLGXKQIDY-QMMMGPOBSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
244.05177804

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
244.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)O)NS(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.05177804

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8
8  6  6

$$$$