
 CHEMBL54266

 62 64  0  0  0  0  0  0  0  0999 V2000
    2.9739   -0.9073    0.7178 C   0  0  0  0  0
    2.4218   -0.1544   -0.4805 C   0  0  0  0  0
    2.7067    1.3541   -0.4398 C   0  0  0  0  0
    4.1318    1.7621   -0.4072 N   0  0  0  0  0
    4.8287    1.3441   -1.6481 C   0  0  0  0  0
    6.3258    1.6957   -1.6922 C   0  0  0  0  0
    7.0518    1.0585   -2.8772 C   0  0  0  0  0
    6.5669    1.6252   -4.1410 N   0  0  0  0  0
    7.1903    1.0025   -5.5787 S   0  0  0  0  0
    6.8499    1.9611   -6.6071 O   0  0  0  0  0
    8.5575    0.5928   -5.3431 O   0  0  0  0  0
    6.1898   -0.4387   -5.8166 C   0  0  0  0  0
    4.9897   -0.3411   -6.5225 C   0  0  0  0  0
    4.1863   -1.4728   -6.6664 C   0  0  0  0  0
    4.5769   -2.6984   -6.1076 C   0  0  0  0  0
    5.8097   -2.7925   -5.4489 C   0  0  0  0  0
    6.6207   -1.6665   -5.3072 C   0  0  0  0  0
    3.6859   -3.8984   -6.2401 C   0  0  0  0  0
    4.2918    3.2212   -0.1110 C   0  0  0  0  0
    3.6954    4.1765   -1.1674 C   0  0  0  0  0
    3.3608    5.5432   -0.6289 C   0  0  0  0  0
    3.6356    5.8758    0.7011 C   0  0  0  0  0
    3.3700    7.1533    1.1871 C   0  0  0  0  0
    2.7745    8.1022    0.3553 C   0  0  0  0  0
    2.4510    7.7713   -0.9613 C   0  0  0  0  0
    2.7334    6.4938   -1.4532 C   0  0  0  0  0
    2.4592    6.1017   -2.7392 O   0  0  0  0  0
    1.2604    6.6383   -3.2905 C   0  0  0  0  0
    4.1742    4.9853    1.5922 O   0  0  0  0  0
    3.7977    3.6325    1.2899 C   0  0  0  0  0
    2.6305   -1.9467    0.6944 H   0  0  0  0  0
    2.6289   -0.4607    1.6559 H   0  0  0  0  0
    4.0673   -0.9124    0.7158 H   0  0  0  0  0
    1.3323   -0.2879   -0.4980 H   0  0  0  0  0
    2.7926   -0.6022   -1.4080 H   0  0  0  0  0
    2.1951    1.7296    0.4524 H   0  0  0  0  0
    2.1966    1.7999   -1.3011 H   0  0  0  0  0
    4.3251    1.7650   -2.5268 H   0  0  0  0  0
    4.7635    0.2538   -1.7340 H   0  0  0  0  0
    6.8049    1.3491   -0.7682 H   0  0  0  0  0
    6.4666    2.7806   -1.7488 H   0  0  0  0  0
    6.9126   -0.0264   -2.8619 H   0  0  0  0  0
    8.1214    1.2737   -2.7788 H   0  0  0  0  0
    6.4390    2.6354   -4.2039 H   0  0  0  0  0
    4.6714    0.6065   -6.9507 H   0  0  0  0  0
    3.2464   -1.3931   -7.2091 H   0  0  0  0  0
    6.1422   -3.7419   -5.0340 H   0  0  0  0  0
    7.5736   -1.7505   -4.7895 H   0  0  0  0  0
    4.0144   -4.7125   -5.5856 H   0  0  0  0  0
    3.6892   -4.2606   -7.2723 H   0  0  0  0  0
    2.6615   -3.6406   -5.9507 H   0  0  0  0  0
    5.3673    3.4374   -0.0652 H   0  0  0  0  0
    2.7708    3.7669   -1.5834 H   0  0  0  0  0
    4.4064    4.2806   -1.9969 H   0  0  0  0  0
    3.6096    7.4055    2.2154 H   0  0  0  0  0
    2.5586    9.0972    0.7354 H   0  0  0  0  0
    1.9977    8.5305   -1.5902 H   0  0  0  0  0
    0.9960    6.0336   -4.1637 H   0  0  0  0  0
    1.4170    7.6660   -3.6309 H   0  0  0  0  0
    0.4263    6.5814   -2.5819 H   0  0  0  0  0
    4.2664    2.9978    2.0508 H   0  0  0  0  0
    2.7122    3.5385    1.4116 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 48  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 30  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 29  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL54266

>  <PubChem CID>
9980269

>  <Formula>
C23H32N2O4S

>  <Molecular Weight>
432.579000

>  <IUPAC Name>
N-[3-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]propyl]-4-methylbenzenesulfonamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN(CCCNS(=O)(=O)C1=CC=C(C=C1)C)C2CC3=C(C=CC=C3OC)OC2

>  <Isomeric SMILES>
CCCN(CCCNS(=O)(=O)C1=CC=C(C=C1)C)C2CC3=C(C=CC=C3OC)OC2

>  <InChI Std. ID>
InChI=1S/C23H32N2O4S/c1-4-14-25(19-16-21-22(28-3)7-5-8-23(21)29-17-19)15-6-13-24-30(26,27)20-11-9-18(2)10-12-20/h5,7-12,19,24H,4,6,13-17H2,1-3H3

>  <InChI Key>
AQJAKCNEOWYUTG-UHFFFAOYSA-N

