123879
  -OEChem-10051722573D

 50 53  0     1  0  0  0  0  0999 V2000
    3.1758    1.6422   -1.0835 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161   -2.6579    1.1225 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407    2.8490   -0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    1.6291   -2.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801   -4.4536    0.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -4.0052   -1.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.2122   -0.2510 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    1.0863   -0.7376 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.8450    0.6764 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0403    1.7827    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -0.0404    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    1.2606    0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -0.6468    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -1.0858    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298    1.9092    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    0.9645   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -1.4388   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    3.2091    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763    1.2604   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748   -2.3528    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431    3.5174    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2163    2.5566   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    0.3483   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -3.6622   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -0.7172   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    0.4249    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251   -1.7383   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   -0.5962    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540   -1.6778    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343    1.0980    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.7916    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    1.8600    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -0.8256    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -1.2833    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -2.0446    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -1.2418   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127    0.7087   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738   -1.1788   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -1.9594   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302    3.9691    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4675    0.5199   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -2.5865    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929   -1.8403    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7086    4.5185    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2568    2.8173   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -0.7874   -2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    1.2614    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072   -2.5815   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7260   -0.5485    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2169   -5.3103    0.4397 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
  8  9  1  0  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
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 18 21  1  0  0  0  0
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 19 22  1  0  0  0  0
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 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
> <DATABASE_ID>
DB13036

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LDXDSHIEDAPSSA-OAHLLOKOSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]1(CCC2=C(C1)C1=CC=CC=C1N2CCC(O)=O)NS(=O)(=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
LDXDSHIEDAPSSA-OAHLLOKOSA-N

> <FORMULA>
C21H21FN2O4S

> <MOLECULAR_WEIGHT>
416.47

> <EXACT_MASS>
416.120606501

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.281567365346405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3R)-3-(4-fluorobenzenesulfonamido)-2,3,4,9-tetrahydro-1H-carbazol-9-yl]propanoic acid

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
3.3045409183333327

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.748506637892572

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.387799912219937

> <JCHEM_POLAR_SURFACE_AREA>
88.4

> <JCHEM_REFRACTIVITY>
107.07609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ramatroban

> <JCHEM_VEBER_RULE>
0

$$$$