
 CHEMBL3358450

 69 71  0  0  0  0  0  0  0  0999 V2000
   14.8934    4.6545   -7.1962 C   0  0  0  0  0
   15.3002    4.7187   -5.7249 C   0  0  0  0  0
   15.0830    3.4693   -4.9696 N   0  0  0  0  0
   15.7053    2.2860   -5.5964 C   0  0  0  0  0
   17.2259    2.3131   -5.7398 C   0  0  0  0  0
   15.5070    3.5998   -3.5631 C   0  0  0  0  0
   14.6591    4.5559   -2.7155 C   0  0  0  0  0
   13.2064    4.1140   -2.6013 C   0  0  0  0  0
   12.2046    5.2917   -1.6984 S   0  0  0  0  0
   12.3274    6.5917   -2.3174 O   0  0  0  0  0
   10.8988    4.7083   -1.4622 O   0  0  0  0  0
   12.9711    5.3788   -0.1845 N   0  0  0  0  0
   12.1610    6.0818    0.8611 C   0  0  0  0  0
   12.7294    5.7851    2.2614 C   0  0  0  0  0
   12.4010    4.3713    2.7610 C   0  0  0  0  0
   12.8641    4.0596    4.1732 C   0  0  0  0  0
   12.8756    5.0181    5.1984 C   0  0  0  0  0
   13.2692    4.6787    6.4969 C   0  0  0  0  0
   13.6404    3.3719    6.7963 C   0  0  0  0  0
   13.6132    2.4019    5.7986 C   0  0  0  0  0
   13.2236    2.7421    4.4991 C   0  0  0  0  0
   12.2655    7.5485    0.5907 C   0  0  0  0  0
   13.3626    8.2761    0.5251 N   0  0  0  0  0
   12.9073    9.5090    0.1063 C   0  0  0  0  0
   11.5729    9.5774   -0.0279 N   0  0  0  0  0
   11.1967    8.3226    0.2496 N   0  0  0  0  0
   13.8099   10.6140   -0.1870 C   0  0  0  0  0
   15.0854   10.6650    0.3867 C   0  0  0  0  0
   15.9493   11.7246    0.0927 C   0  0  0  0  0
   15.5647   12.7294   -0.7977 C   0  0  0  0  0
   14.2931   12.6889   -1.3685 C   0  0  0  0  0
   13.4213   11.6377   -1.0622 C   0  0  0  0  0
   16.5001   13.7038   -1.0133 O   0  0  0  0  0
   16.3545   14.4485   -2.2172 C   0  0  0  0  0
   13.8675    4.2894   -7.3094 H   0  0  0  0  0
   14.9434    5.6551   -7.6392 H   0  0  0  0  0
   15.5610    4.0115   -7.7779 H   0  0  0  0  0
   14.6930    5.5138   -5.2787 H   0  0  0  0  0
   16.3454    5.0439   -5.6582 H   0  0  0  0  0
   15.2576    2.1130   -6.5821 H   0  0  0  0  0
   15.4279    1.3955   -5.0175 H   0  0  0  0  0
   17.5661    3.1603   -6.3423 H   0  0  0  0  0
   17.5664    1.3992   -6.2382 H   0  0  0  0  0
   17.7230    2.3578   -4.7661 H   0  0  0  0  0
   16.5539    3.9228   -3.5060 H   0  0  0  0  0
   15.4560    2.6158   -3.0785 H   0  0  0  0  0
   14.7226    5.5776   -3.1049 H   0  0  0  0  0
   15.1029    4.5954   -1.7138 H   0  0  0  0  0
   13.1153    3.1483   -2.0954 H   0  0  0  0  0
   12.7389    4.0300   -3.5891 H   0  0  0  0  0
   13.8505    5.9022   -0.2906 H   0  0  0  0  0
   11.1179    5.7481    0.8309 H   0  0  0  0  0
   12.2985    6.5184    2.9545 H   0  0  0  0  0
   13.8168    5.9385    2.2817 H   0  0  0  0  0
   12.8555    3.6480    2.0724 H   0  0  0  0  0
   11.3163    4.2098    2.7277 H   0  0  0  0  0
   12.5749    6.0454    5.0164 H   0  0  0  0  0
   13.2787    5.4375    7.2753 H   0  0  0  0  0
   13.9425    3.1093    7.8070 H   0  0  0  0  0
   13.8910    1.3775    6.0322 H   0  0  0  0  0
   13.1995    1.9625    3.7405 H   0  0  0  0  0
   10.2211    8.0627    0.1502 H   0  0  0  0  0
   15.4112    9.8838    1.0697 H   0  0  0  0  0
   16.9340   11.7600    0.5518 H   0  0  0  0  0
   13.9435   13.4612   -2.0451 H   0  0  0  0  0
   12.4341   11.6147   -1.5206 H   0  0  0  0  0
   15.4937   15.1225   -2.1638 H   0  0  0  0  0
   16.2842   13.7864   -3.0873 H   0  0  0  0  0
   17.2509   15.0640   -2.3387 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
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  7 47  1  0  0  0
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  8 50  1  0  0  0
  9 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3358450

>  <PubChem CID>
25032438

>  <Formula>
C25H35N5O3S

>  <Molecular Weight>
485.647000

>  <IUPAC Name>
3-(diethylamino)-N-[(1R)-1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]propane-1-sulfonamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN(CC)CCCS(=O)(=O)NC(CCC1=CC=CC=C1)C2=NC(=NN2)C3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CCN(CC)CCCS(=O)(=O)N[C@H](CCC1=CC=CC=C1)C2=NC(=NN2)C3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C25H35N5O3S/c1-4-30(5-2)18-9-19-34(31,32)29-23(17-12-20-10-7-6-8-11-20)25-26-24(27-28-25)21-13-15-22(33-3)16-14-21/h6-8,10-11,13-16,23,29H,4-5,9,12,17-19H2,1-3H3,(H,26,27,28)/t23-/m1/s1

>  <InChI Key>
AYQAIVDVNTXQCJ-HSZRJFAPSA-N

