Mrv1652310201623282D          

 32 35  0  0  1  0            999 V2000
   -8.9239   -0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1702    0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0840    1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3303    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6629    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7491    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5028   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9092    1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1555    1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019    1.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303    2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    1.5013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    1.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    2.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -0.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4841    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 18  1  0  0  0  0
 19 18  1  6  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12149

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)C#CC1=CC=C(S1)S(=O)(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28)/t22-/m1/s1

> <INCHI_KEY>
YWCLDDLVLSQGSZ-JOCHJYFZSA-N

> <FORMULA>
C24H20N2O4S2

> <MOLECULAR_WEIGHT>
464.55

> <EXACT_MASS>
464.08644948

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
49.305884417114534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-(1H-indol-3-yl)-2-{5-[2-(4-methylphenyl)ethynyl]thiophene-2-sulfonamido}propanoic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
5.318156653333334

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.91325695978073

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3664788536887986

> <JCHEM_POLAR_SURFACE_AREA>
99.26

> <JCHEM_REFRACTIVITY>
118.3242

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(1H-indol-3-yl)-2-{5-[2-(4-methylphenyl)ethynyl]thiophene-2-sulfonamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12149

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
S-3304

$$$$