Mrv0541 02231216122D          

 36 40  0  0  1  0            999 V2000
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    0.0768   -2.3215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9851   -3.2777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8136   -4.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0470   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -4.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130   -3.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5720   -3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7650   -3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6339   -4.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8888   -5.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6958   -5.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2478   -4.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9929   -4.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1859   -3.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
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  9 10  4  0  0  0  0
 10 11  4  0  0  0  0
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  6 14  4  0  0  0  0
  9 14  4  0  0  0  0
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 29 30  1  0  0  0  0
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 28 31  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02449

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)[C@@H](Cc1cnc2ccccc12)NS(=O)(=O)C1=CC=C(C=C1)N1CCC(CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,30H,14-18H2,(H,32,33)/t27-/m1/s1

> <INCHI_KEY>
InChIKey=PUWISPSREJFEEW-HHHXNRCGSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.424960049398045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
502.180052089

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H28N3O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(indol-3-yl)-2-{[4-(4-phenylpiperidin-1-yl)benzene]sulfonamido}propanoic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.172259606916221

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MASS>
502.605

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.884327057752525

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5619029050291107

> <JCHEM_PKA_STRONGEST_BASIC>
5.184508407690679

> <JCHEM_POLAR_SURFACE_AREA>
99.59999999999998

> <JCHEM_REFRACTIVITY>
139.10259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(indol-3-yl)-2-[4-(4-phenylpiperidin-1-yl)benzenesulfonamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02449

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1h-Indol-3-Yl)-2-[4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino]-Propionic Acid

$$$$