
 CHEMBL3892404

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.8623    1.9573   -0.9369 C   0  0  0  0  0
    3.2586    0.5881   -0.7863 C   0  0  0  0  0
    1.8752    0.4330   -0.5953 C   0  0  0  0  0
    1.3324   -0.8488   -0.4935 C   0  0  0  0  0
    2.1616   -1.9722   -0.5495 C   0  0  0  0  0
    3.5474   -1.8400   -0.7158 C   0  0  0  0  0
    4.0826   -0.5498   -0.8397 C   0  0  0  0  0
    4.4200   -3.0049   -0.7621 C   0  0  0  0  0
    5.7298   -3.0982   -0.8793 N   0  0  0  0  0
    6.0305   -4.4489   -0.8586 N   0  0  0  0  0
    4.8827   -5.0855   -0.7342 C   0  0  0  0  0
    3.8159   -4.2300   -0.6672 O   0  0  0  0  0
    4.5864   -6.5095   -0.6530 C   0  0  0  0  0
    5.6280   -7.4467   -0.6570 C   0  0  0  0  0
    5.3700   -8.8257   -0.5576 C   0  0  0  0  0
    4.0424   -9.2802   -0.4878 C   0  0  0  0  0
    3.7059  -10.7428   -0.3404 C   0  0  0  0  0
    4.8807  -11.6790   -0.6240 C   0  0  0  0  0
    6.1892  -11.1815    0.0126 C   0  0  0  0  0
    6.5338   -9.7913   -0.5750 C   0  0  0  0  0
    6.0948  -11.1245    1.5623 C   0  0  0  0  0
    7.3899  -10.8991    2.1235 O   0  0  0  0  0
    7.2927  -12.1233   -0.3186 N   0  0  0  0  0
    2.9996   -8.3462   -0.4815 C   0  0  0  0  0
    3.2686   -6.9786   -0.5632 C   0  0  0  0  0
    1.1326    1.5840   -0.5559 O   0  0  0  0  0
   -0.1010    1.5057    0.1503 C   0  0  0  0  0
    3.6045    2.5844   -0.0772 H   0  0  0  0  0
    3.4979    2.4303   -1.8545 H   0  0  0  0  0
    4.9549    1.9109   -0.9937 H   0  0  0  0  0
    0.2645   -1.0073   -0.3836 H   0  0  0  0  0
    1.7060   -2.9567   -0.4633 H   0  0  0  0  0
    5.1569   -0.4288   -0.9788 H   0  0  0  0  0
    6.6597   -7.1001   -0.7256 H   0  0  0  0  0
    3.3459  -10.9099    0.6824 H   0  0  0  0  0
    2.8833  -10.9999   -1.0193 H   0  0  0  0  0
    4.6281  -12.6868   -0.2703 H   0  0  0  0  0
    5.0114  -11.7585   -1.7126 H   0  0  0  0  0
    6.8390   -9.8973   -1.6257 H   0  0  0  0  0
    7.3858   -9.3552   -0.0381 H   0  0  0  0  0
    5.7268  -12.0752    1.9642 H   0  0  0  0  0
    5.4331  -10.3295    1.9181 H   0  0  0  0  0
    8.0053  -11.3397    1.5005 H   0  0  0  0  0
    7.3908  -12.1851   -1.3336 H   0  0  0  0  0
    7.0372  -13.0639   -0.0116 H   0  0  0  0  0
    1.9660   -8.6780   -0.4045 H   0  0  0  0  0
    2.4319   -6.2835   -0.5514 H   0  0  0  0  0
   -0.4690    2.5260    0.2934 H   0  0  0  0  0
    0.0320    1.0572    1.1411 H   0  0  0  0  0
   -0.8510    0.9606   -0.4311 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 24  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 19 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3892404

>  <PubChem CID>
117974347

>  <Formula>
C21H23N3O3

>  <Molecular Weight>
365.433000

>  <IUPAC Name>
[2-amino-7-[5-(4-methoxy-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1)C2=NN=C(O2)C3=CC4=C(CCC(C4)(CO)N)C=C3)OC

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)C2=NN=C(O2)C3=CC4=C(CCC(C4)(CO)N)C=C3)OC

>  <InChI Std. ID>
InChI=1S/C21H23N3O3/c1-13-9-15(5-6-18(13)26-2)19-23-24-20(27-19)16-4-3-14-7-8-21(22,12-25)11-17(14)10-16/h3-6,9-10,25H,7-8,11-12,22H2,1-2H3

>  <InChI Key>
OQGAPYKRNGOUFA-UHFFFAOYSA-N

