Mrv1572004221605292D          

 30 33  0  0  1  0            999 V2000
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    4.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317    3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    3.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    4.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1203    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    5.5618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -3.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -3.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    2.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    2.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    2.4233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174    1.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17  3  2  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  4  2  0  0  0  0
 19 17  1  0  0  0  0
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 20 18  2  0  0  0  0
 21 11  1  0  0  0  0
 22 14  1  0  0  0  0
 15 23  1  1  0  0  0
 24 12  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 26 21  1  0  0  0  0
 29 16  1  0  0  0  0
 29 23  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
 15 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13036

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13036

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ramatroban

> <SYNONYMS>
Ramatroban

$$$$