
 CHEMBL162787

 64 66  0  0  0  0  0  0  0  0999 V2000
    3.8386    3.8693    5.4764 C   0  0  0  0  0
    5.3789    4.3705    4.6709 S   0  0  0  0  0
    6.5427    3.9745    6.0225 C   0  0  0  0  0
    7.9901    4.3577    5.6883 C   0  0  0  0  0
    8.4551    3.6792    4.4668 N   0  0  0  0  0
    9.9968    4.0008    3.8972 S   0  0  0  0  0
   10.8108    4.4263    5.0102 O   0  0  0  0  0
   10.3486    2.8685    3.0692 O   0  0  0  0  0
    9.8206    5.3863    2.8033 C   0  0  0  0  0
    8.5972    6.0134    2.5969 C   0  0  0  0  0
    8.5261    7.0818    1.6863 C   0  0  0  0  0
    9.6477    7.5538    0.9679 C   0  0  0  0  0
   10.8634    6.8841    1.2022 C   0  0  0  0  0
   10.9554    5.8223    2.1146 C   0  0  0  0  0
    9.5292    8.5216   -0.0575 N   0  0  0  0  0
   10.7040    9.2137   -0.4163 N   0  0  0  0  0
   10.5969   10.5703   -0.7337 C   0  0  0  0  0
    9.2511   11.4966   -0.3231 S   0  0  0  0  0
   11.7029   11.0786   -1.4178 N   0  0  0  0  0
   11.8033   12.4656   -1.8832 C   0  0  0  0  0
   13.1640   12.5620   -2.5544 C   0  0  0  0  0
   14.0024   11.5742   -1.7550 C   0  0  0  0  0
   13.0256   10.4225   -1.5062 C   0  0  0  0  0
   13.1390    9.3827   -2.6439 C   0  0  0  0  0
   14.1995    8.8299   -2.9225 O   0  0  0  0  0
   11.9470    9.0610   -3.2523 N   0  0  0  0  0
   11.9053    8.1753   -4.3917 C   0  0  0  0  0
   10.5048    7.6833   -4.6302 C   0  0  0  0  0
   10.0189    6.5702   -3.9291 C   0  0  0  0  0
    8.7152    6.1171   -4.1350 C   0  0  0  0  0
    7.8817    6.7770   -5.0355 C   0  0  0  0  0
    8.3484    7.8935   -5.7270 C   0  0  0  0  0
    9.6526    8.3482   -5.5232 C   0  0  0  0  0
    7.2276    7.7228    1.5363 N   0  0  0  0  0
    6.8054    7.9123    0.3880 O   0  0  0  0  0
    6.6356    8.0405    2.5774 O   0  0  0  0  0
    3.0368    3.8427    4.7336 H   0  0  0  0  0
    3.5692    4.5880    6.2545 H   0  0  0  0  0
    3.9380    2.8726    5.9140 H   0  0  0  0  0
    6.4836    2.8978    6.2150 H   0  0  0  0  0
    6.2289    4.5050    6.9273 H   0  0  0  0  0
    8.6217    4.0485    6.5287 H   0  0  0  0  0
    8.0783    5.4435    5.5761 H   0  0  0  0  0
    8.1719    2.7117    4.3105 H   0  0  0  0  0
    7.7002    5.6808    3.1100 H   0  0  0  0  0
   11.7658    7.1673    0.6659 H   0  0  0  0  0
   11.9136    5.3259    2.2657 H   0  0  0  0  0
    8.7100    9.1390    0.0146 H   0  0  0  0  0
   11.2742    8.6574   -1.0484 H   0  0  0  0  0
   11.7522   13.1316   -1.0147 H   0  0  0  0  0
   10.9859   12.7002   -2.5718 H   0  0  0  0  0
   13.0960   12.2372   -3.5997 H   0  0  0  0  0
   13.5691   13.5775   -2.5378 H   0  0  0  0  0
   14.9145   11.2847   -2.2848 H   0  0  0  0  0
   14.2916   12.0301   -0.8001 H   0  0  0  0  0
   13.2470    9.9070   -0.5649 H   0  0  0  0  0
   11.1788    9.7153   -3.1382 H   0  0  0  0  0
   12.5877    7.3322   -4.2324 H   0  0  0  0  0
   12.2792    8.7273   -5.2619 H   0  0  0  0  0
   10.6558    6.0482   -3.2182 H   0  0  0  0  0
    8.3484    5.2509   -3.5904 H   0  0  0  0  0
    6.8659    6.4239   -5.1941 H   0  0  0  0  0
    7.6941    8.4106   -6.4241 H   0  0  0  0  0
    9.9989    9.2228   -6.0692 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
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 64  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
M  CHG  2  34   1  36  -1
M  END

>  <Chemical Name>
CHEMBL162787

>  <PubChem CID>
44375692

>  <Formula>
C22H28N6O5S3

>  <Molecular Weight>
552.683000

>  <IUPAC Name>
(2S)-N-benzyl-1-[[4-(2-methylsulfanylethylsulfamoyl)-2-nitroanilino]carbamothioyl]pyrrolidine-2-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CSCCNS(=O)(=O)C1=CC(=C(C=C1)NNC(=S)N2CCCC2C(=O)NCC3=CC=CC=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
CSCCNS(=O)(=O)C1=CC(=C(C=C1)NNC(=S)N2CCC[C@H]2C(=O)NCC3=CC=CC=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C22H28N6O5S3/c1-35-13-11-24-36(32,33)17-9-10-18(20(14-17)28(30)31)25-26-22(34)27-12-5-8-19(27)21(29)23-15-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,19,24-25H,5,8,11-13,15H2,1H3,(H,23,29)(H,26,34)/t19-/m0/s1

>  <InChI Key>
DWFVMTJWYLYAQR-IBGZPJMESA-N

