
 CHEMBL418308

 76 81  0  0  0  0  0  0  0  0999 V2000
  -17.0894    8.0398   -9.4727 C   0  0  0  0  0
  -16.7514    9.0523   -8.5800 C   0  0  0  0  0
  -16.1365    8.7364   -7.3671 C   0  0  0  0  0
  -15.8513    7.4026   -7.0312 C   0  0  0  0  0
  -15.2281    7.0691   -5.8160 C   0  0  0  0  0
  -14.9378    5.7342   -5.4866 C   0  0  0  0  0
  -15.2896    4.7248   -6.3924 C   0  0  0  0  0
  -15.9103    5.0423   -7.6032 C   0  0  0  0  0
  -16.1955    6.3748   -7.9376 C   0  0  0  0  0
  -16.8138    6.7091   -9.1540 C   0  0  0  0  0
  -14.2402    5.3975   -4.1901 C   0  0  0  0  0
  -12.7522    5.4038   -4.4034 C   0  0  0  0  0
  -12.0262    5.6679   -5.5518 C   0  0  0  0  0
  -10.3505    5.5321   -5.2535 S   0  0  0  0  0
  -10.6735    5.1199   -3.6111 C   0  0  0  0  0
  -11.9551    5.1059   -3.2957 N   0  0  0  0  0
   -9.5714    4.8675   -2.6635 C   0  0  0  0  0
   -8.3485    4.3035   -3.0679 C   0  0  0  0  0
   -7.3083    4.1070   -2.1544 C   0  0  0  0  0
   -7.4843    4.4656   -0.8165 C   0  0  0  0  0
   -8.6898    5.0241   -0.3878 C   0  0  0  0  0
   -9.7311    5.2053   -1.3075 C   0  0  0  0  0
   -6.1202    4.3031    0.3112 S   0  0  0  0  0
   -4.9057    4.3053   -0.4813 O   0  0  0  0  0
   -6.2922    5.2416    1.3981 O   0  0  0  0  0
   -6.2857    2.7118    0.8730 N   0  0  0  0  0
   -7.0645    2.5164    2.0465 C   0  0  0  0  0
   -6.4605    2.6086    3.2990 C   0  0  0  0  0
   -7.2370    2.5083    4.4550 C   0  0  0  0  0
   -8.6229    2.3200    4.3670 C   0  0  0  0  0
   -9.2134    2.2108    3.0993 C   0  0  0  0  0
   -8.4382    2.3186    1.9426 C   0  0  0  0  0
   -9.4585    2.2257    5.6243 C   0  0  0  0  0
  -10.5283    3.3231    5.7628 C   0  0  0  0  0
   -9.9421    4.6536    5.9733 N   0  0  0  0  0
  -10.9994    5.6776    6.0283 C   0  0  0  0  0
  -10.4746    7.1190    6.2482 C   0  0  0  0  0
   -9.5243    7.5951    5.1782 C   0  0  0  0  0
   -9.9162    7.6876    3.8449 C   0  0  0  0  0
   -9.1061    8.0845    2.8387 N   0  0  0  0  0
   -7.8368    8.4028    3.1730 C   0  0  0  0  0
   -7.3494    8.3620    4.4685 C   0  0  0  0  0
   -8.2084    7.9536    5.4847 C   0  0  0  0  0
  -11.5925    8.0123    6.3086 O   0  0  0  0  0
  -17.5678    8.2843  -10.4175 H   0  0  0  0  0
  -16.9656   10.0890   -8.8262 H   0  0  0  0  0
  -15.8798    9.5424   -6.6833 H   0  0  0  0  0
  -14.9557    7.8599   -5.1184 H   0  0  0  0  0
  -15.0746    3.6827   -6.1646 H   0  0  0  0  0
  -16.1682    4.2377   -8.2884 H   0  0  0  0  0
  -17.0854    5.9318   -9.8646 H   0  0  0  0  0
  -14.5614    4.4115   -3.8336 H   0  0  0  0  0
  -14.5100    6.1233   -3.4141 H   0  0  0  0  0
  -12.3870    5.9306   -6.5365 H   0  0  0  0  0
   -8.1831    4.0113   -4.1029 H   0  0  0  0  0
   -6.3649    3.6886   -2.4995 H   0  0  0  0  0
   -8.8261    5.3309    0.6487 H   0  0  0  0  0
  -10.6695    5.6414   -0.9649 H   0  0  0  0  0
   -5.3807    2.2432    0.8418 H   0  0  0  0  0
   -5.3923    2.7855    3.3885 H   0  0  0  0  0
   -6.7536    2.5961    5.4258 H   0  0  0  0  0
  -10.2843    2.0477    3.0010 H   0  0  0  0  0
   -8.9135    2.2398    0.9690 H   0  0  0  0  0
   -8.8112    2.2373    6.5107 H   0  0  0  0  0
   -9.9515    1.2452    5.6258 H   0  0  0  0  0
  -11.1574    3.0732    6.6255 H   0  0  0  0  0
  -11.1732    3.3293    4.8762 H   0  0  0  0  0
   -9.3090    4.8633    5.1959 H   0  0  0  0  0
  -11.6904    5.4453    6.8492 H   0  0  0  0  0
  -11.6011    5.6470    5.1105 H   0  0  0  0  0
   -9.9853    7.1680    7.2286 H   0  0  0  0  0
  -10.9289    7.4394    3.5368 H   0  0  0  0  0
   -7.1988    8.7003    2.3459 H   0  0  0  0  0
   -6.3207    8.6324    4.6797 H   0  0  0  0  0
   -7.8416    7.9026    6.5071 H   0  0  0  0  0
  -11.2562    8.9099    6.1398 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3  4  2  0  0  0
  3 47  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 48  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  9 10  2  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 57  1  0  0  0
 22 58  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 27 32  1  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 33  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 35 36  1  0  0  0
 35 68  1  0  0  0
 36 37  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 37 44  1  0  0  0
 37 38  1  0  0  0
 37 71  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 72  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 73  1  0  0  0
 42 43  2  0  0  0
 42 74  1  0  0  0
 43 75  1  0  0  0
 44 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL418308

>  <PubChem CID>
11556330

>  <Formula>
C35H32N4O3S2

>  <Molecular Weight>
620.786000

>  <IUPAC Name>
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]benzenesulfonamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)CC3=CSC(=N3)C4=CC=C(C=C4)S(=O)(=O)NC5=CC=C(C=C5)CCNCC(C6=CN=CC=C6)O

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)CC3=CSC(=N3)C4=CC=C(C=C4)S(=O)(=O)NC5=CC=C(C=C5)CCNC[C@@H](C6=CN=CC=C6)O

>  <InChI Std. ID>
InChI=1S/C35H32N4O3S2/c40-34(30-6-3-18-36-22-30)23-37-19-17-25-8-13-31(14-9-25)39-44(41,42)33-15-11-28(12-16-33)35-38-32(24-43-35)21-26-7-10-27-4-1-2-5-29(27)20-26/h1-16,18,20,22,24,34,37,39-40H,17,19,21,23H2/t34-/m0/s1

>  <InChI Key>
ADOUHIKUSVYGDB-UMSFTDKQSA-N

