
 CHEMBL565799

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.2669    0.9154    0.8914 C   0  0  0  0  0
    1.5968    1.0873    0.2512 C   0  0  0  0  0
    2.7760    0.5000    0.6545 C   0  0  0  0  0
    3.7938    0.9907   -0.1286 N   0  0  0  0  0
    3.2655    1.7059   -1.1965 C   0  0  0  0  0
    3.8395    2.2852   -2.3535 C   0  0  0  0  0
    3.0569    3.1829   -3.0938 C   0  0  0  0  0
    1.7544    3.4628   -2.7155 C   0  0  0  0  0
    1.1561    2.8231   -1.6357 C   0  0  0  0  0
    1.9138    1.9171   -0.8681 C   0  0  0  0  0
    1.0417    4.3447   -3.4296 F   0  0  0  0  0
    5.1427    1.8283   -2.8356 C   0  0  0  0  0
    6.0819    2.6361   -3.3489 C   0  0  0  0  0
    7.3171    2.0367   -3.9083 C   0  0  0  0  0
    7.4443    0.8449   -4.1242 O   0  0  0  0  0
    8.3169    2.9790   -4.1411 N   0  0  0  0  0
    9.7805    2.6189   -4.8347 S   0  0  0  0  0
    9.5684    2.3834   -6.2457 O   0  0  0  0  0
   10.7073    3.6333   -4.3804 O   0  0  0  0  0
   10.4011    1.0895   -4.1908 C   0  0  0  0  0
   10.7720   -0.0925   -4.8066 C   0  0  0  0  0
   11.1547   -1.0914   -3.8677 C   0  0  0  0  0
   11.0690   -0.6219   -2.5813 C   0  0  0  0  0
   10.5573    0.9911   -2.4869 S   0  0  0  0  0
   11.4084   -1.4661   -1.1211 Cl  0  0  0  0  0
   11.6361   -2.6582   -4.3532 Cl  0  0  0  0  0
    5.1995    0.9340    0.2851 C   0  0  0  0  0
    5.7914    2.2711    0.7048 C   0  0  0  0  0
    7.1701    2.3395    0.9771 C   0  0  0  0  0
    7.7927    3.5522    1.3367 C   0  0  0  0  0
    9.1664    3.6251    1.6189 C   0  0  0  0  0
    9.7665    4.8442    1.9456 C   0  0  0  0  0
    9.0041    6.0074    1.9897 C   0  0  0  0  0
    7.6357    5.9517    1.7294 C   0  0  0  0  0
    7.0195    4.7316    1.4135 C   0  0  0  0  0
    5.6436    4.6595    1.1823 C   0  0  0  0  0
    5.0383    3.4439    0.8577 C   0  0  0  0  0
    0.1834   -0.0702    1.3611 H   0  0  0  0  0
   -0.5385    1.0015    0.1549 H   0  0  0  0  0
    0.1160    1.6784    1.6611 H   0  0  0  0  0
    2.9812   -0.1585    1.4901 H   0  0  0  0  0
    3.4421    3.6566   -3.9911 H   0  0  0  0  0
    0.1220    3.0377   -1.3911 H   0  0  0  0  0
    5.2961    0.7492   -2.8087 H   0  0  0  0  0
    5.9626    3.7100   -3.3908 H   0  0  0  0  0
    8.2228    3.9549   -3.8845 H   0  0  0  0  0
   10.7382   -0.2269   -5.8824 H   0  0  0  0  0
    5.7646    0.4934   -0.5413 H   0  0  0  0  0
    5.2614    0.2431    1.1351 H   0  0  0  0  0
    7.7724    1.4351    0.9088 H   0  0  0  0  0
    9.7831    2.7292    1.5911 H   0  0  0  0  0
   10.8302    4.8848    2.1640 H   0  0  0  0  0
    9.4713    6.9584    2.2339 H   0  0  0  0  0
    7.0521    6.8683    1.7759 H   0  0  0  0  0
    5.0215    5.5493    1.2588 H   0  0  0  0  0
    3.9599    3.4515    0.7181 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 28 37  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 50  1  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 51  1  0  0  0
 32 33  2  0  0  0
 32 52  1  0  0  0
 33 34  1  0  0  0
 33 53  1  0  0  0
 34 35  2  0  0  0
 34 54  1  0  0  0
 35 36  1  0  0  0
 36 37  2  0  0  0
 36 55  1  0  0  0
 37 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL565799

>  <PubChem CID>
44627515

>  <Formula>
C27H19Cl2FN2O3S2

>  <Molecular Weight>
573.478000

>  <IUPAC Name>
(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]prop-2-enamide

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CN(C2=C(C=C(C=C12)F)C=CC(=O)NS(=O)(=O)C3=CC(=C(S3)Cl)Cl)CC4=CC5=CC=CC=C5C=C4

>  <Isomeric SMILES>
CC1=CN(C2=C(C=C(C=C12)F)/C=C/C(=O)NS(=O)(=O)C3=CC(=C(S3)Cl)Cl)CC4=CC5=CC=CC=C5C=C4

>  <InChI Std. ID>
InChI=1S/C27H19Cl2FN2O3S2/c1-16-14-32(15-17-6-7-18-4-2-3-5-19(18)10-17)26-20(11-21(30)12-22(16)26)8-9-24(33)31-37(34,35)25-13-23(28)27(29)36-25/h2-14H,15H2,1H3,(H,31,33)/b9-8+

>  <InChI Key>
HIZNWXUSWJBZEM-CMDGGOBGSA-N

