9867642
  -OEChem-10051722313D

 48 51  0     1  0  0  0  0  0999 V2000
    5.0167   -2.8863    1.9505 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -2.1420   -1.0771 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6038    1.5423    1.0827 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627    3.2627   -2.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754   -2.6035   -1.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -2.0556   -2.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944    1.8920   -0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227    0.0447   -0.3210 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890    1.5162    0.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1632    1.1261    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    2.0286    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    2.7461    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    3.2216    1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    1.5050    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    0.2516   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806    1.9229   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720   -1.1112   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -0.5697   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    1.9469    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -0.1070    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    2.3258   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -1.5576   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821    1.1297    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170   -3.1862    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.6385    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -1.8812   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -2.0510    1.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -2.2938   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -2.3787    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    0.7812    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    3.5665    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071    2.4039    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    4.0695    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616    3.5062    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    1.0998   -1.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    2.7615   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -0.8466   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   -2.0069   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4089    2.9077    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317   -0.6922   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -2.6222    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037   -3.6551    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -3.9653   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -1.4042    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -1.8184   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    3.5465   -2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -2.1150    2.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   -2.5451   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  1  0  0  0  0
  4 46  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  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
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11629

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)C1=C2N(CC3=CC=C(Cl)C=C3)C3=C(CC[C@@H]3CC(O)=O)C2=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1

> <INCHI_KEY>
NXFFJDQHYLNEJK-CYBMUJFWSA-N

> <FORMULA>
C21H19ClFNO4S

> <MOLECULAR_WEIGHT>
435.89

> <EXACT_MASS>
435.0707351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.757728630342655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methanesulfonyl-1H,2H,3H,4H-cyclopenta[b]indol-3-yl]acetic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.868291078

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.585211048930205

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.984694403729416

> <JCHEM_POLAR_SURFACE_AREA>
76.37

> <JCHEM_REFRACTIVITY>
109.32929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
laropiprant

> <JCHEM_VEBER_RULE>
0

$$$$