
 CHEMBL575359

 66 70  0  0  0  0  0  0  0  0999 V2000
   -2.1206    0.7903   -0.5030 C   0  0  0  0  0
   -0.6794    1.2966   -0.3809 C   0  0  0  0  0
    0.3346    0.2781    0.0856 C   0  0  0  0  0
    1.6778    0.6547    0.2065 C   0  0  0  0  0
    2.6316   -0.2637    0.6486 C   0  0  0  0  0
    2.2516   -1.5601    0.9956 C   0  0  0  0  0
    0.9188   -1.9508    0.8777 C   0  0  0  0  0
   -0.0299   -1.0406    0.4106 C   0  0  0  0  0
   -1.3667   -1.4808    0.0947 N   0  0  0  0  0
   -2.3774   -0.4079    0.4068 C   0  0  0  0  0
   -3.8158   -0.9064    0.3431 C   0  0  0  0  0
   -4.8181    0.0458    0.9838 C   0  0  0  0  0
   -4.4787    0.7769    1.9198 O   0  0  0  0  0
   -6.1315    0.0074    0.5004 N   0  0  0  0  0
   -7.1721    0.5132    1.4016 C   0  0  0  0  0
   -8.4768    0.8856    0.6950 C   0  0  0  0  0
   -8.9685   -0.2108   -0.2634 C   0  0  0  0  0
   -7.8297   -0.4888   -1.2444 C   0  0  0  0  0
   -6.5748   -0.9507   -0.5187 C   0  0  0  0  0
   -9.3877   -1.3970    0.4954 N   0  0  0  0  0
   -9.9023   -2.4803   -0.3445 C   0  0  0  0  0
  -10.3262   -3.6406    0.5059 C   0  0  0  0  0
  -11.5808   -3.9190    1.0123 C   0  0  0  0  0
  -11.6072   -5.1328    1.7580 C   0  0  0  0  0
  -10.3725   -5.7402    1.7991 C   0  0  0  0  0
   -9.1900   -4.8496    0.9451 S   0  0  0  0  0
   -1.4612   -2.4774   -1.3318 S   0  0  0  0  0
   -0.6705   -3.6699   -1.1074 O   0  0  0  0  0
   -2.8420   -2.6085   -1.7545 O   0  0  0  0  0
   -0.6023   -1.5713   -2.6262 C   0  0  0  0  0
   -1.3084   -0.9689   -3.6703 C   0  0  0  0  0
   -0.6101   -0.2479   -4.6469 C   0  0  0  0  0
    0.7802   -0.1341   -4.5753 C   0  0  0  0  0
    1.4893   -0.7878   -3.5724 C   0  0  0  0  0
    0.7996   -1.5429   -2.6246 C   0  0  0  0  0
    1.6276    0.8132   -5.7339 Cl  0  0  0  0  0
   -2.8078    1.6132   -0.2719 H   0  0  0  0  0
   -2.3296    0.5204   -1.5429 H   0  0  0  0  0
   -0.6675    2.1293    0.3332 H   0  0  0  0  0
   -0.3690    1.6992   -1.3532 H   0  0  0  0  0
    1.9888    1.6635   -0.0566 H   0  0  0  0  0
    3.6751    0.0330    0.7214 H   0  0  0  0  0
    2.9963   -2.2749    1.3360 H   0  0  0  0  0
    0.6310   -2.9721    1.1164 H   0  0  0  0  0
   -2.1893   -0.1005    1.4471 H   0  0  0  0  0
   -3.9103   -1.8663    0.8666 H   0  0  0  0  0
   -4.0614   -1.0445   -0.7007 H   0  0  0  0  0
   -6.7998    1.3891    1.9466 H   0  0  0  0  0
   -7.3557   -0.2679    2.1494 H   0  0  0  0  0
   -9.2471    1.1248    1.4383 H   0  0  0  0  0
   -8.3109    1.8051    0.1172 H   0  0  0  0  0
   -9.8317    0.1793   -0.8169 H   0  0  0  0  0
   -8.1129   -1.2234   -2.0045 H   0  0  0  0  0
   -7.6018    0.4339   -1.7959 H   0  0  0  0  0
   -6.7103   -1.9212   -0.0288 H   0  0  0  0  0
   -5.8151   -1.0752   -1.2900 H   0  0  0  0  0
  -10.1064   -1.1415    1.1721 H   0  0  0  0  0
   -9.1436   -2.8308   -1.0527 H   0  0  0  0  0
  -10.7588   -2.1292   -0.9326 H   0  0  0  0  0
  -12.4425   -3.2835    0.8496 H   0  0  0  0  0
  -12.4873   -5.5412    2.2386 H   0  0  0  0  0
  -10.1041   -6.6657    2.2898 H   0  0  0  0  0
   -2.3903   -1.0529   -3.7366 H   0  0  0  0  0
   -1.1527    0.2281   -5.4602 H   0  0  0  0  0
    2.5725   -0.7158   -3.5164 H   0  0  0  0  0
    1.3657   -2.0798   -1.8675 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 24 25  2  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 27 30  1  0  0  0
 27 29  2  0  0  0
 27 28  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 65  1  0  0  0
 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL575359

>  <PubChem CID>
45483320

>  <Formula>
C27H30ClN3O3S2

>  <Molecular Weight>
544.125000

>  <IUPAC Name>
2-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-1-[4-(thiophen-2-ylmethylamino)piperidin-1-yl]ethanone

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC2=CC=CC=C2N(C1CC(=O)N3CCC(CC3)NCC4=CC=CS4)S(=O)(=O)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C1CC2=CC=CC=C2N(C1CC(=O)N3CCC(CC3)NCC4=CC=CS4)S(=O)(=O)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C27H30ClN3O3S2/c28-21-8-11-25(12-9-21)36(33,34)31-23(10-7-20-4-1-2-6-26(20)31)18-27(32)30-15-13-22(14-16-30)29-19-24-5-3-17-35-24/h1-6,8-9,11-12,17,22-23,29H,7,10,13-16,18-19H2

>  <InChI Key>
BWUVASHCJZBOKE-UHFFFAOYSA-N

