123879
  -OEChem-04262423132D

 50 53  0     1  0  0  0  0  0999 V2000
    8.3780   -2.6488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2938   -1.8322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822   -3.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739   -1.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    3.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    3.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -2.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -2.1072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7123   -2.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -2.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    2.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6697   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0232   -3.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6486   -1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0022   -2.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3149   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378   -2.6957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -2.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -2.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029   -1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339   -0.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742   -0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    0.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2052   -3.4418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    0.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394    1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -2.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    1.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    0.9251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -0.9853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566   -1.0324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294   -3.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8425   -0.7017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4153   -3.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    3.6277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2 29  1  0  0  0  0
  5 24  1  0  0  0  0
  5 50  1  0  0  0  0
  6 24  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9  8  1  1  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwQQSAAADCjB3gwwyfNMEgKoAyTyTHDCgDAhAiAI2Lk4ZJgIIOrAkZGEYAhikADIyAcQgMAOgAAAAAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(3<I>R</I>)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LDXDSHIEDAPSSA-OAHLLOKOSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
416.12060649

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21FN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
416.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(CC1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C[C@@H]1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
96.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.12060649

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  12  8
12  15  8
15  16  8
15  18  8
16  19  8
18  21  8
19  22  8
21  22  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
7  11  8
7  16  8
9  8  5

$$$$