
 CHEMBL159623

 60 63  0  0  0  0  0  0  0  0999 V2000
    6.0567   -2.3296    3.3106 C   0  0  0  0  0
    6.5144   -2.7493    4.5567 C   0  0  0  0  0
    6.1913   -4.0155    5.0516 C   0  0  0  0  0
    5.3963   -4.8434    4.2497 C   0  0  0  0  0
    4.9206   -4.4543    2.9970 C   0  0  0  0  0
    5.2594   -3.1692    2.5232 C   0  0  0  0  0
    4.1566   -5.5468    2.4702 C   0  0  0  0  0
    4.2010   -6.5564    3.4128 C   0  0  0  0  0
    4.9404   -6.1199    4.4782 N   0  0  0  0  0
    3.4570   -5.6049    1.1505 C   0  0  0  0  0
    1.9323   -5.6030    1.2906 C   0  0  0  0  0
    1.3183   -5.6511   -0.0502 N   0  0  0  0  0
   -0.3465   -5.8537   -0.1449 S   0  0  0  0  0
   -0.9371   -5.3381    1.0709 O   0  0  0  0  0
   -0.7271   -5.3755   -1.4521 O   0  0  0  0  0
   -0.6028   -7.6044   -0.1598 C   0  0  0  0  0
    0.4498   -8.5141   -0.2594 C   0  0  0  0  0
    0.1718   -9.8974   -0.2597 C   0  0  0  0  0
   -1.1532  -10.3951   -0.2095 C   0  0  0  0  0
   -2.1777   -9.4403   -0.0409 C   0  0  0  0  0
   -1.9142   -8.0674   -0.0399 C   0  0  0  0  0
   -1.4586  -11.7911   -0.1756 N   0  0  0  0  0
   -2.7282  -12.1124   -0.7014 N   0  0  0  0  0
   -3.0645  -13.4095   -1.0174 C   0  0  0  0  0
   -4.4266  -13.6201   -1.9660 S   0  0  0  0  0
   -2.2407  -14.3693   -0.4741 N   0  0  0  0  0
   -2.0586  -15.7057   -0.8854 C   0  0  0  0  0
   -1.6444  -16.6484    0.0609 C   0  0  0  0  0
   -1.4302  -17.9817   -0.3152 C   0  0  0  0  0
   -1.5886  -18.3724   -1.6501 C   0  0  0  0  0
   -1.9729  -17.4263   -2.6019 C   0  0  0  0  0
   -2.2015  -16.1024   -2.2187 C   0  0  0  0  0
   -1.3285  -19.7834   -2.0206 C   0  0  0  0  0
   -1.1945  -20.7118   -1.2460 O   0  0  0  0  0
   -1.2030  -19.9511   -3.3495 O   0  0  0  0  0
    1.3169  -10.8119   -0.3121 N   0  0  0  0  0
    1.1325  -11.9450   -0.7831 O   0  0  0  0  0
    2.4028  -10.3944    0.1137 O   0  0  0  0  0
    6.3219   -1.3412    2.9432 H   0  0  0  0  0
    7.1339   -2.0839    5.1538 H   0  0  0  0  0
    6.5509   -4.3404    6.0224 H   0  0  0  0  0
    4.9138   -2.8271    1.5526 H   0  0  0  0  0
    3.7712   -7.5497    3.4148 H   0  0  0  0  0
    5.1363   -6.6564    5.3119 H   0  0  0  0  0
    3.7790   -6.5059    0.6125 H   0  0  0  0  0
    3.7634   -4.7571    0.5252 H   0  0  0  0  0
    1.6083   -4.6937    1.8086 H   0  0  0  0  0
    1.6082   -6.4725    1.8750 H   0  0  0  0  0
    1.6276   -4.9467   -0.7229 H   0  0  0  0  0
    1.4761   -8.1583   -0.3332 H   0  0  0  0  0
   -3.2115   -9.7511    0.1051 H   0  0  0  0  0
   -2.7379   -7.3619    0.0643 H   0  0  0  0  0
   -0.7121  -12.3436   -0.6304 H   0  0  0  0  0
   -3.2156  -11.4036   -1.2451 H   0  0  0  0  0
   -1.8607  -14.1032    0.4281 H   0  0  0  0  0
   -1.5103  -16.3712    1.1034 H   0  0  0  0  0
   -1.1325  -18.7126    0.4347 H   0  0  0  0  0
   -2.0924  -17.7012   -3.6471 H   0  0  0  0  0
   -2.4499  -15.3885   -2.9979 H   0  0  0  0  0
   -0.9966  -20.9030   -3.4522 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 16  1  0  0  0
 13 15  2  0  0  0
 13 14  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 60  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
M  CHG  2  36   1  38  -1
M  END

>  <Chemical Name>
CHEMBL159623

>  <PubChem CID>
44375064

>  <Formula>
C24H22N6O6S2

>  <Molecular Weight>
554.596000

>  <IUPAC Name>
4-[[4-[2-(1H-indol-3-yl)ethylsulfamoyl]-2-nitroanilino]carbamothioylamino]benzoic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNS(=O)(=O)C3=CC(=C(C=C3)NNC(=S)NC4=CC=C(C=C4)C(=O)O)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNS(=O)(=O)C3=CC(=C(C=C3)NNC(=S)NC4=CC=C(C=C4)C(=O)O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C24H22N6O6S2/c31-23(32)15-5-7-17(8-6-15)27-24(37)29-28-21-10-9-18(13-22(21)30(33)34)38(35,36)26-12-11-16-14-25-20-4-2-1-3-19(16)20/h1-10,13-14,25-26,28H,11-12H2,(H,31,32)(H2,27,29,37)

>  <InChI Key>
CPBIGQWKSKVZNS-UHFFFAOYSA-N

