
 CHEMBL350697

 62 65  0  0  0  0  0  0  0  0999 V2000
    4.4544    0.8221    4.9711 C   0  0  0  0  0
    3.6364    2.0409    4.5644 C   0  0  0  0  0
    4.4429    3.1213    3.8444 C   0  0  0  0  0
    5.1186    2.5342    2.2616 S   0  0  0  0  0
    5.9916    3.9376    1.7585 C   0  0  0  0  0
    5.8379    5.1525    2.2254 N   0  0  0  0  0
    6.7308    5.9641    1.5754 N   0  0  0  0  0
    7.4308    5.2249    0.7334 C   0  0  0  0  0
    6.9379    3.9364    0.7673 N   0  0  0  0  0
    7.3385    2.8070   -0.0544 C   0  0  0  0  0
    6.3735    2.4805   -1.1775 C   0  0  0  0  0
    5.2336    3.2400   -1.4763 C   0  0  0  0  0
    4.3569    2.8481   -2.4922 C   0  0  0  0  0
    4.6078    1.7060   -3.2577 C   0  0  0  0  0
    5.7499    0.9568   -2.9850 C   0  0  0  0  0
    6.6221    1.3390   -1.9566 C   0  0  0  0  0
    3.6498    1.3766   -4.2402 N   0  0  0  0  0
    3.7593    0.4357   -5.2409 C   0  0  0  0  0
    4.7976   -0.1729   -5.4790 O   0  0  0  0  0
    2.5406    0.0933   -6.0741 C   0  0  0  0  0
    2.6913   -1.1206   -6.7975 C   0  0  0  0  0
    1.6796   -1.6446   -7.6034 C   0  0  0  0  0
    0.4780   -0.9690   -7.7144 C   0  0  0  0  0
    0.2967    0.2251   -7.0225 C   0  0  0  0  0
    1.3082    0.7672   -6.1956 C   0  0  0  0  0
    0.9831    2.0610   -5.5427 C   0  0  0  0  0
    1.7681    2.8603   -5.0869 O   0  0  0  0  0
   -0.3411    2.2872   -5.4346 O   0  0  0  0  0
    8.5801    5.7022   -0.0834 C   0  0  0  0  0
   10.0384    6.1031    0.9481 S   0  0  0  0  0
   10.3648    4.5139    1.6858 C   0  0  0  0  0
    9.7693    4.1618    2.9019 C   0  0  0  0  0
   10.0388    2.9226    3.4859 C   0  0  0  0  0
   10.9163    2.0364    2.8640 C   0  0  0  0  0
   11.5232    2.3873    1.6586 C   0  0  0  0  0
   11.2494    3.6244    1.0710 C   0  0  0  0  0
    3.8489    0.1563    5.5942 H   0  0  0  0  0
    5.3382    1.1151    5.5465 H   0  0  0  0  0
    4.7835    0.2461    4.1009 H   0  0  0  0  0
    3.2105    2.4852    5.4724 H   0  0  0  0  0
    2.7874    1.7241    3.9466 H   0  0  0  0  0
    5.2668    3.4566    4.4841 H   0  0  0  0  0
    3.7924    3.9817    3.6529 H   0  0  0  0  0
    7.4506    1.9420    0.6097 H   0  0  0  0  0
    8.3262    3.0106   -0.4758 H   0  0  0  0  0
    4.9803    4.1401   -0.9200 H   0  0  0  0  0
    3.4724    3.4543   -2.6767 H   0  0  0  0  0
    5.9798    0.0533   -3.5413 H   0  0  0  0  0
    7.4957    0.7183   -1.7641 H   0  0  0  0  0
    2.8599    2.0113   -4.2755 H   0  0  0  0  0
    3.6206   -1.6890   -6.7315 H   0  0  0  0  0
    1.8365   -2.5792   -8.1362 H   0  0  0  0  0
   -0.3191   -1.3636   -8.3390 H   0  0  0  0  0
   -0.6577    0.7407   -7.1418 H   0  0  0  0  0
   -0.4093    3.1538   -4.9803 H   0  0  0  0  0
    8.2859    6.6231   -0.5981 H   0  0  0  0  0
    8.8804    4.9966   -0.8613 H   0  0  0  0  0
    9.0909    4.8502    3.4039 H   0  0  0  0  0
    9.5737    2.6569    4.4322 H   0  0  0  0  0
   11.1393    1.0781    3.3270 H   0  0  0  0  0
   12.2234    1.7043    1.1843 H   0  0  0  0  0
   11.7457    3.8936    0.1420 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 33 34  2  0  0  0
 33 59  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 35 36  2  0  0  0
 35 61  1  0  0  0
 36 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL350697

>  <PubChem CID>
10481742

>  <Formula>
C27H26N4O3S2

>  <Molecular Weight>
518.650000

>  <IUPAC Name>
2-[[4-[[3-(phenylsulfanylmethyl)-5-propylsulfanyl-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCSC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O)CSC4=CC=CC=C4

>  <Isomeric SMILES>
CCCSC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O)CSC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H26N4O3S2/c1-2-16-35-27-30-29-24(18-36-21-8-4-3-5-9-21)31(27)17-19-12-14-20(15-13-19)28-25(32)22-10-6-7-11-23(22)26(33)34/h3-15H,2,16-18H2,1H3,(H,28,32)(H,33,34)

>  <InChI Key>
AFPHKCUEOXGHBP-UHFFFAOYSA-N

