
 CHEMBL356743

 63 67  0  0  0  0  0  0  0  0999 V2000
   -7.1398   -3.3462   -7.6652 C   0  0  0  0  0
   -5.8173   -3.6102   -8.3754 C   0  0  0  0  0
   -4.8135   -4.2045   -7.4199 C   0  0  0  0  0
   -3.7572   -4.9784   -7.9233 C   0  0  0  0  0
   -2.8426   -5.5709   -7.0574 C   0  0  0  0  0
   -2.9741   -5.3926   -5.6816 C   0  0  0  0  0
   -4.0080   -4.5928   -5.1638 C   0  0  0  0  0
   -4.9468   -3.9892   -6.0321 C   0  0  0  0  0
   -5.9119   -3.1001   -5.5458 N   0  0  0  0  0
   -6.8890   -2.4960   -6.4317 C   0  0  0  0  0
   -4.1429   -4.4378   -3.6808 C   0  0  0  0  0
   -5.2430   -4.3088   -3.1564 O   0  0  0  0  0
   -2.9626   -4.4483   -2.9569 N   0  0  0  0  0
   -2.9620   -4.2471   -1.5211 C   0  0  0  0  0
   -1.8303   -5.0103   -0.8337 C   0  0  0  0  0
   -1.8072   -6.5180   -1.1245 C   0  0  0  0  0
   -3.0915   -7.2429   -0.6940 C   0  0  0  0  0
   -3.0433   -8.7001   -0.9236 N   0  0  0  0  0
   -4.2662   -9.3518   -0.3843 C   0  0  0  0  0
   -5.5744   -9.0843   -1.1740 C   0  0  0  0  0
   -5.4079   -9.3882   -2.6154 N   0  0  0  0  0
   -4.2146   -8.7252   -3.1893 C   0  0  0  0  0
   -2.9573   -9.0620   -2.3600 C   0  0  0  0  0
   -6.5534   -9.2850   -3.3717 C   0  0  0  0  0
   -6.7938   -8.2744   -4.2056 N   0  0  0  0  0
   -8.2602   -8.4792   -4.9220 S   0  0  0  0  0
   -8.6236   -9.9891   -4.1957 C   0  0  0  0  0
   -9.7463  -10.8154   -4.3725 C   0  0  0  0  0
   -9.7966  -12.0242   -3.6747 C   0  0  0  0  0
   -8.7615  -12.3968   -2.8259 C   0  0  0  0  0
   -7.6519  -11.5619   -2.6535 C   0  0  0  0  0
   -7.5698  -10.3246   -3.3423 C   0  0  0  0  0
   -7.8355   -2.8376   -8.3416 H   0  0  0  0  0
   -7.6055   -4.2965   -7.3729 H   0  0  0  0  0
   -5.4102   -2.6795   -8.7878 H   0  0  0  0  0
   -5.9977   -4.2987   -9.2098 H   0  0  0  0  0
   -3.6568   -5.1342   -8.9950 H   0  0  0  0  0
   -2.0395   -6.1861   -7.4554 H   0  0  0  0  0
   -2.2771   -5.9004   -5.0212 H   0  0  0  0  0
   -6.2330   -3.3490   -4.6031 H   0  0  0  0  0
   -7.8264   -2.3426   -5.8864 H   0  0  0  0  0
   -6.5275   -1.5042   -6.7287 H   0  0  0  0  0
   -2.1012   -4.2748   -3.4594 H   0  0  0  0  0
   -3.9321   -4.5331   -1.1000 H   0  0  0  0  0
   -2.8431   -3.1726   -1.3488 H   0  0  0  0  0
   -1.8978   -4.8476    0.2485 H   0  0  0  0  0
   -0.8701   -4.5885   -1.1564 H   0  0  0  0  0
   -0.9498   -6.9589   -0.6003 H   0  0  0  0  0
   -1.6221   -6.6549   -2.1948 H   0  0  0  0  0
   -3.9587   -6.7941   -1.1861 H   0  0  0  0  0
   -3.2170   -7.0680    0.3827 H   0  0  0  0  0
   -4.4081   -9.0699    0.6666 H   0  0  0  0  0
   -4.0862  -10.4356   -0.3737 H   0  0  0  0  0
   -6.3637   -9.7091   -0.7395 H   0  0  0  0  0
   -5.8828   -8.0391   -1.0455 H   0  0  0  0  0
   -4.0520   -9.0822   -4.2142 H   0  0  0  0  0
   -4.3564   -7.6384   -3.2364 H   0  0  0  0  0
   -2.7832  -10.1453   -2.4192 H   0  0  0  0  0
   -2.0748   -8.6141   -2.8268 H   0  0  0  0  0
  -10.5500  -10.5277   -5.0435 H   0  0  0  0  0
  -10.6522  -12.6832   -3.8050 H   0  0  0  0  0
   -8.8077  -13.3456   -2.2966 H   0  0  0  0  0
   -6.8383  -11.8677   -2.0011 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 32  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL356743

>  <PubChem CID>
10694821

>  <Formula>
C25H31N5OS

>  <Molecular Weight>
449.617000

>  <IUPAC Name>
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC2=CC=CC(=C2NC1)C(=O)NCCCCN3CCN(CC3)C4=NSC5=CC=CC=C54

>  <Isomeric SMILES>
C1CC2=CC=CC(=C2NC1)C(=O)NCCCCN3CCN(CC3)C4=NSC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C25H31N5OS/c31-25(21-10-5-7-19-8-6-13-26-23(19)21)27-12-3-4-14-29-15-17-30(18-16-29)24-20-9-1-2-11-22(20)32-28-24/h1-2,5,7,9-11,26H,3-4,6,8,12-18H2,(H,27,31)

>  <InChI Key>
RPBVWEILTAVEHF-UHFFFAOYSA-N

