
 CHEMBL3588983

 68 72  0  0  0  0  0  0  0  0999 V2000
    5.6276    0.8453    4.2169 C   0  0  0  0  0
    5.7502    0.5484    2.8321 O   0  0  0  0  0
    5.8749    1.5916    1.9448 C   0  0  0  0  0
    6.2406    2.8765    2.4003 C   0  0  0  0  0
    6.3682    3.9480    1.5239 C   0  0  0  0  0
    6.1213    3.7524    0.1793 C   0  0  0  0  0
    5.7703    2.4803   -0.2867 C   0  0  0  0  0
    5.6674    1.3414    0.5528 C   0  0  0  0  0
    5.3289    0.0775   -0.0242 N   0  0  0  0  0
    5.4557   -1.1277    0.8342 C   0  0  0  0  0
    5.1756   -2.4698    0.1118 C   0  0  0  0  0
    5.8322   -2.6410   -1.2047 N   0  0  0  0  0
    5.3814   -1.4984   -2.0189 C   0  0  0  0  0
    5.7165   -0.1055   -1.4466 C   0  0  0  0  0
    7.2936   -2.7152   -1.0416 C   0  0  0  0  0
    8.0552   -2.9331   -2.3577 C   0  0  0  0  0
    9.5688   -3.0684   -2.1474 C   0  0  0  0  0
   10.2117   -1.7812   -1.6297 C   0  0  0  0  0
   11.6475   -1.8974   -1.4992 N   0  0  0  0  0
   12.5983   -1.5978   -2.4267 C   0  0  0  0  0
   13.7834   -1.8221   -1.7615 C   0  0  0  0  0
   13.5109   -2.2328   -0.4813 N   0  0  0  0  0
   12.1932   -2.2863   -0.3356 N   0  0  0  0  0
   15.1198   -1.6338   -2.2857 C   0  0  0  0  0
   16.1678   -1.3099   -1.4194 C   0  0  0  0  0
   17.4661   -1.1165   -1.9094 C   0  0  0  0  0
   17.7642   -1.2612   -3.2754 C   0  0  0  0  0
   16.7011   -1.6001   -4.1308 C   0  0  0  0  0
   15.3978   -1.7764   -3.6479 C   0  0  0  0  0
   19.1393   -1.0744   -3.7932 C   0  0  0  0  0
   20.2630   -1.4992   -3.0609 C   0  0  0  0  0
   21.5617   -1.3272   -3.5512 C   0  0  0  0  0
   21.7660   -0.7339   -4.7928 C   0  0  0  0  0
   20.6736   -0.3066   -5.5401 C   0  0  0  0  0
   19.3769   -0.4703   -5.0421 C   0  0  0  0  0
    5.3229   -0.0728    4.7286 H   0  0  0  0  0
    4.8558    1.5993    4.4052 H   0  0  0  0  0
    6.5930    1.1503    4.6330 H   0  0  0  0  0
    6.4443    3.0715    3.4480 H   0  0  0  0  0
    6.6508    4.9294    1.8944 H   0  0  0  0  0
    6.1980    4.5825   -0.5178 H   0  0  0  0  0
    5.5697    2.4181   -1.3506 H   0  0  0  0  0
    4.7185   -1.0788    1.6432 H   0  0  0  0  0
    6.4655   -1.1771    1.2598 H   0  0  0  0  0
    5.4510   -3.3002    0.7744 H   0  0  0  0  0
    4.0910   -2.5680   -0.0328 H   0  0  0  0  0
    5.7671   -1.5768   -3.0414 H   0  0  0  0  0
    4.2906   -1.5718   -2.1340 H   0  0  0  0  0
    6.7907    0.0851   -1.5653 H   0  0  0  0  0
    5.1700    0.5998   -2.0815 H   0  0  0  0  0
    7.5241   -3.5633   -0.3838 H   0  0  0  0  0
    7.6788   -1.8211   -0.5436 H   0  0  0  0  0
    7.8795   -2.1048   -3.0529 H   0  0  0  0  0
    7.6854   -3.8444   -2.8435 H   0  0  0  0  0
   10.0280   -3.3404   -3.1064 H   0  0  0  0  0
    9.7767   -3.8972   -1.4597 H   0  0  0  0  0
    9.8262   -1.5031   -0.6434 H   0  0  0  0  0
   10.0122   -0.9461   -2.3113 H   0  0  0  0  0
   12.3604   -1.2489   -3.4200 H   0  0  0  0  0
   15.9819   -1.1944   -0.3527 H   0  0  0  0  0
   18.2442   -0.8400   -1.2008 H   0  0  0  0  0
   16.8781   -1.7513   -5.1936 H   0  0  0  0  0
   14.6150   -2.0489   -4.3511 H   0  0  0  0  0
   20.1393   -1.9874   -2.0966 H   0  0  0  0  0
   22.4113   -1.6635   -2.9623 H   0  0  0  0  0
   22.7744   -0.6053   -5.1770 H   0  0  0  0  0
   20.8264    0.1578   -6.5106 H   0  0  0  0  0
   18.5470   -0.1065   -5.6441 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
 18 57  1  0  0  0
 18 58  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 63  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 32 33  2  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 34 35  2  0  0  0
 34 67  1  0  0  0
 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3588983

>  <PubChem CID>
122180612

>  <Formula>
C29H33N5O

>  <Molecular Weight>
467.617000

>  <IUPAC Name>
1-(2-methoxyphenyl)-4-[4-[4-(4-phenylphenyl)triazol-1-yl]butyl]piperazine

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCN3C=C(N=N3)C4=CC=C(C=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCN3C=C(N=N3)C4=CC=C(C=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H33N5O/c1-35-29-12-6-5-11-28(29)33-21-19-32(20-22-33)17-7-8-18-34-23-27(30-31-34)26-15-13-25(14-16-26)24-9-3-2-4-10-24/h2-6,9-16,23H,7-8,17-22H2,1H3

>  <InChI Key>
ATOMZLGTVBAGNB-UHFFFAOYSA-N

