
 CHEMBL379259

 66 68  0  0  0  0  0  0  0  0999 V2000
    3.2046   -0.5528    0.6773 C   0  0  0  0  0
    2.1231   -0.1921   -0.2953 C   0  0  0  0  0
    1.9153    1.1260   -0.5211 N   0  0  0  0  0
    0.9405    1.5368   -1.3677 C   0  0  0  0  0
    0.1486    0.5765   -2.0409 C   0  0  0  0  0
   -0.8839    0.9672   -2.9086 C   0  0  0  0  0
   -1.1611    2.3126   -3.1134 C   0  0  0  0  0
   -0.4019    3.2722   -2.4551 C   0  0  0  0  0
    0.6495    2.8977   -1.6023 C   0  0  0  0  0
    1.2657    3.9883   -1.0202 O   0  0  0  0  0
    2.6243    3.8326   -0.6176 C   0  0  0  0  0
    3.1157    5.1488   -0.0365 C   0  0  0  0  0
    2.9873    5.3853    1.3505 C   0  0  0  0  0
    3.4718    6.5578    1.9295 C   0  0  0  0  0
    4.0587    7.5345    1.1359 C   0  0  0  0  0
    4.1525    7.3526   -0.2515 C   0  0  0  0  0
    3.6850    6.1667   -0.8459 C   0  0  0  0  0
    3.8084    5.9136   -2.5595 Cl  0  0  0  0  0
    4.7703    8.7305   -1.1854 S   0  0  0  0  0
    3.7254    9.1076   -2.1123 O   0  0  0  0  0
    5.3068    9.7009   -0.2599 O   0  0  0  0  0
    6.0222    8.1565   -2.1188 N   0  0  0  0  0
    7.4172    7.8796   -1.6682 C   0  0  0  0  0
    8.0712    9.0772   -0.9835 C   0  0  0  0  0
    7.4573    6.6406   -0.7756 C   0  0  0  0  0
    8.2005    7.5569   -2.9844 C   0  0  0  0  0
    9.3603    7.8977   -3.1919 O   0  0  0  0  0
    7.4560    6.8247   -3.8965 N   0  0  0  0  0
    7.9634    6.4266   -5.1932 C   0  0  0  0  0
    8.6109    5.0450   -5.1679 C   0  0  0  0  0
    7.6115    3.9446   -4.7912 C   0  0  0  0  0
    8.2131    2.5394   -4.8338 C   0  0  0  0  0
    9.3437    2.4044   -3.9259 N   0  0  0  0  0
    2.2235    4.2645    2.4274 Cl  0  0  0  0  0
    0.3983   -0.7844   -1.8176 C   0  0  0  0  0
    1.3947   -1.1769   -0.9349 C   0  0  0  0  0
    2.8421   -1.2923    1.3982 H   0  0  0  0  0
    3.5302    0.3297    1.2383 H   0  0  0  0  0
    4.0683   -0.9612    0.1445 H   0  0  0  0  0
   -1.4882    0.2207   -3.4203 H   0  0  0  0  0
   -1.9694    2.6116   -3.7753 H   0  0  0  0  0
   -0.6228    4.3268   -2.6046 H   0  0  0  0  0
    3.2446    3.5156   -1.4637 H   0  0  0  0  0
    2.7396    3.0745    0.1565 H   0  0  0  0  0
    3.3771    6.7243    3.0010 H   0  0  0  0  0
    4.4078    8.4514    1.6091 H   0  0  0  0  0
    5.9285    8.4774   -3.0868 H   0  0  0  0  0
    7.9228    9.9962   -1.5620 H   0  0  0  0  0
    9.1520    8.9325   -0.8692 H   0  0  0  0  0
    7.6766    9.2399    0.0237 H   0  0  0  0  0
    6.9412    5.7902   -1.2348 H   0  0  0  0  0
    6.9901    6.8294    0.1960 H   0  0  0  0  0
    8.4914    6.3282   -0.5879 H   0  0  0  0  0
    6.5420    6.4924   -3.6055 H   0  0  0  0  0
    8.6932    7.1689   -5.5343 H   0  0  0  0  0
    7.1174    6.4433   -5.8884 H   0  0  0  0  0
    9.4499    5.0520   -4.4627 H   0  0  0  0  0
    9.0233    4.8335   -6.1618 H   0  0  0  0  0
    6.7594    3.9777   -5.4818 H   0  0  0  0  0
    7.2097    4.1316   -3.7877 H   0  0  0  0  0
    8.5359    2.2978   -5.8521 H   0  0  0  0  0
    7.4400    1.8152   -4.5540 H   0  0  0  0  0
    9.0989    2.7521   -3.0007 H   0  0  0  0  0
    9.5798    1.4194   -3.8155 H   0  0  0  0  0
   -0.1922   -1.5477   -2.3190 H   0  0  0  0  0
    1.5847   -2.2281   -0.7468 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 36  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 35  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 35 36  2  0  0  0
 35 65  1  0  0  0
 36 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL379259

>  <PubChem CID>
11707335

>  <Formula>
C25H30Cl2N4O4S

>  <Molecular Weight>
553.499000

>  <IUPAC Name>
N-(4-aminobutyl)-2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC(C)(C)C(=O)NCCCCN)Cl)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC(C)(C)C(=O)NCCCCN)Cl)C=C1

>  <InChI Std. ID>
InChI=1S/C25H30Cl2N4O4S/c1-16-9-10-17-7-6-8-20(23(17)30-16)35-15-18-19(26)11-12-21(22(18)27)36(33,34)31-25(2,3)24(32)29-14-5-4-13-28/h6-12,31H,4-5,13-15,28H2,1-3H3,(H,29,32)

>  <InChI Key>
AYUDNBLXRIFKSX-UHFFFAOYSA-N

