10718956
  -OEChem-10051722413D

 52 55  0     1  0  0  0  0  0999 V2000
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    0.5415    1.5980    0.8682 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540   -0.0768   -1.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889    2.8664   -0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    2.8624    1.9775 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431    0.2814    0.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    0.6289    0.9940 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176   -2.2034    2.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244   -1.7246    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -0.2560   -0.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4569   -1.9783    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -2.3486   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -2.4834    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512   -1.8971    2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -2.5825   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5134    0.0059   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -2.8417    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    2.1493   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -2.9423   -1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -3.0693   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    2.4388   -1.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    2.2021   -1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    1.7426   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511    1.4186   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110    0.8167   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2151    0.1798    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    1.1433   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496    1.8286    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -0.5133   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8023    1.5100    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2750   -0.8319   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6613   -0.1611    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358   -2.3672   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504   -2.0284    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017    0.0372   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552    0.4693    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -1.6488    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   -2.2210    2.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -2.4856   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587   -2.9389    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -3.1229   -2.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -3.3477   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    2.8001   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5759    0.1033   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    2.3635   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1432    2.8700    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013   -1.3127   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5253    2.3072    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB12149

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$