
 CHEMBL39741

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.6852    2.2837   -0.6495 C   0  0  0  0  0
    2.3133    1.4244    0.1663 C   0  0  0  0  0
    3.5738    1.7297    0.9256 C   0  0  0  0  0
    4.7005    0.8827    0.5069 N   0  0  0  0  0
    5.9643    1.3937    1.0837 C   0  0  0  0  0
    6.6726    0.2171    1.7336 C   0  0  0  0  0
    5.5381   -0.7140    2.0939 C   0  0  0  0  0
    4.5606   -0.5349    0.9411 C   0  0  0  0  0
    4.8943   -1.4726   -0.2432 C   0  0  0  0  0
    4.0580   -1.1726   -1.3928 N   0  0  0  0  0
    3.6603   -2.1303   -2.2911 C   0  0  0  0  0
    3.9377   -3.3221   -2.1724 O   0  0  0  0  0
    2.7962   -1.6988   -3.4277 C   0  0  0  0  0
    2.8000   -0.3656   -3.8808 C   0  0  0  0  0
    1.9236   -0.0568   -4.9284 C   0  0  0  0  0
    1.0796   -0.9832   -5.5260 C   0  0  0  0  0
    1.0945   -2.3119   -5.0893 C   0  0  0  0  0
    1.9663   -2.6541   -4.0491 C   0  0  0  0  0
    1.9476   -3.9770   -3.6791 O   0  0  0  0  0
    0.3475   -0.3680   -6.5054 N   0  0  0  0  0
    0.7052    0.9094   -6.5480 N   0  0  0  0  0
    1.6503    1.0943   -5.6132 N   0  0  0  0  0
    0.7590    2.0020   -1.1416 H   0  0  0  0  0
    2.0693    3.2821   -0.8324 H   0  0  0  0  0
    1.8633    0.4477    0.3270 H   0  0  0  0  0
    3.3818    1.6286    2.0021 H   0  0  0  0  0
    3.8356    2.7826    0.7503 H   0  0  0  0  0
    5.7895    2.1644    1.8449 H   0  0  0  0  0
    6.5850    1.8403    0.3001 H   0  0  0  0  0
    7.3522   -0.2648    1.0218 H   0  0  0  0  0
    7.2538    0.5142    2.6114 H   0  0  0  0  0
    5.8728   -1.7473    2.2262 H   0  0  0  0  0
    5.0735   -0.3828    3.0312 H   0  0  0  0  0
    3.5456   -0.7750    1.2798 H   0  0  0  0  0
    4.7584   -2.5186    0.0522 H   0  0  0  0  0
    5.9323   -1.3535   -0.5737 H   0  0  0  0  0
    3.8203   -0.1941   -1.4970 H   0  0  0  0  0
    3.4533    0.3917   -3.4642 H   0  0  0  0  0
    0.4518   -3.0549   -5.5483 H   0  0  0  0  0
    2.6923   -4.1268   -3.0521 H   0  0  0  0  0
    2.0525    2.0173   -5.5056 H   0  0  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL39741

>  <PubChem CID>
136044133

>  <Formula>
C15H19N5O2

>  <Molecular Weight>
301.350000

>  <IUPAC Name>
6-hydroxy-N-[(1-prop-2-enylpyrrolidin-2-yl)methyl]-3H-benzotriazole-5-carboxamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C=CCN1CCCC1CNC(=O)C2=CC3=C(C=C2O)N=NN3

>  <Isomeric SMILES>
C=CCN1CCCC1CNC(=O)C2=CC3=C(C=C2O)N=NN3

>  <InChI Std. ID>
InChI=1S/C15H19N5O2/c1-2-5-20-6-3-4-10(20)9-16-15(22)11-7-12-13(8-14(11)21)18-19-17-12/h2,7-8,10,21H,1,3-6,9H2,(H,16,22)(H,17,18,19)

>  <InChI Key>
BSLSUCCQZXRXBT-UHFFFAOYSA-N

