
 UNII-7FC996ZZL5

 58 60  0  0  0  0  0  0  0  0999 V2000
    3.7857    0.5575    2.1647 C   0  0  0  0  0
    3.4344    0.0060    0.8092 C   0  0  0  0  0
    2.7508    0.7508   -0.1716 C   0  0  0  0  0
    2.4717    0.1528   -1.4116 C   0  0  0  0  0
    2.8779   -1.1525   -1.6879 C   0  0  0  0  0
    3.5655   -1.8914   -0.7310 C   0  0  0  0  0
    3.8513   -1.3090    0.5057 C   0  0  0  0  0
    3.9267   -3.1494   -1.1264 O   0  0  0  0  0
    4.2532   -4.0665   -0.0902 C   0  0  0  0  0
    2.3570    2.1393    0.0181 C   0  0  0  0  0
    1.0709    2.6149   -0.1741 C   0  0  0  0  0
   -0.1181    2.0394   -0.4923 N   0  0  0  0  0
   -1.0941    2.8482   -0.7889 C   0  0  0  0  0
   -1.0212    4.2262   -0.8153 N   0  0  0  0  0
    0.0837    4.8102   -0.4312 C   0  0  0  0  0
    1.1652    3.9785   -0.0629 N   0  0  0  0  0
    2.4020    4.4194    0.2518 N   0  0  0  0  0
    3.1441    3.3041    0.2542 C   0  0  0  0  0
    4.6120    3.4152    0.4417 C   0  0  0  0  0
    0.2152    6.1997   -0.4583 N   0  0  0  0  0
    0.8228    6.9558    0.6431 C   0  0  0  0  0
    2.1557    7.6132    0.2670 C   0  0  0  0  0
    2.6716    8.3111    1.4070 O   0  0  0  0  0
    3.9589    8.8531    1.1411 C   0  0  0  0  0
   -0.3850    6.9658   -1.5539 C   0  0  0  0  0
   -1.8700    7.2727   -1.3616 C   0  0  0  0  0
   -2.3010    8.0652   -2.4759 O   0  0  0  0  0
   -3.6947    8.3303   -2.4316 C   0  0  0  0  0
   -2.4387    2.2726   -1.1329 C   0  0  0  0  0
    4.7735    1.0264    2.1336 H   0  0  0  0  0
    3.8106   -0.2420    2.9130 H   0  0  0  0  0
    3.0474    1.2852    2.5137 H   0  0  0  0  0
    1.9358    0.7062   -2.1808 H   0  0  0  0  0
    2.6526   -1.5933   -2.6557 H   0  0  0  0  0
    4.4110   -1.8582    1.2567 H   0  0  0  0  0
    4.3832   -5.0523   -0.5472 H   0  0  0  0  0
    3.4418   -4.1418    0.6421 H   0  0  0  0  0
    5.1980   -3.7981    0.3921 H   0  0  0  0  0
    4.9941    4.3368   -0.0119 H   0  0  0  0  0
    5.1391    2.5775   -0.0236 H   0  0  0  0  0
    4.8581    3.4351    1.5076 H   0  0  0  0  0
    0.9585    6.3214    1.5282 H   0  0  0  0  0
    0.1242    7.7352    0.9745 H   0  0  0  0  0
    2.0125    8.3343   -0.5448 H   0  0  0  0  0
    2.8835    6.8704   -0.0699 H   0  0  0  0  0
    4.3073    9.3704    2.0387 H   0  0  0  0  0
    3.9076    9.5736    0.3190 H   0  0  0  0  0
    4.6691    8.0560    0.9003 H   0  0  0  0  0
   -0.2469    6.4231   -2.4982 H   0  0  0  0  0
    0.1526    7.9098   -1.7017 H   0  0  0  0  0
   -2.0296    7.8353   -0.4349 H   0  0  0  0  0
   -2.4602    6.3520   -1.3198 H   0  0  0  0  0
   -3.9600    8.9135   -3.3183 H   0  0  0  0  0
   -3.9441    8.9143   -1.5410 H   0  0  0  0  0
   -4.2654    7.3968   -2.4465 H   0  0  0  0  0
   -3.1401    3.0586   -1.4264 H   0  0  0  0  0
   -2.8375    1.7447   -0.2615 H   0  0  0  0  0
   -2.3304    1.5619   -1.9572 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
UNII-7FC996ZZL5

>  <PubChem CID>
9908904

>  <Formula>
C21H29N5O3

>  <Molecular Weight>
399.495000

>  <IUPAC Name>
N,N-bis(2-methoxyethyl)-8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC(=C1)OC)C2=C3N=C(N=C(N3N=C2C)N(CCOC)CCOC)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)OC)C2=C3N=C(N=C(N3N=C2C)N(CCOC)CCOC)C

>  <InChI Std. ID>
InChI=1S/C21H29N5O3/c1-14-13-17(29-6)7-8-18(14)19-15(2)24-26-20(19)22-16(3)23-21(26)25(9-11-27-4)10-12-28-5/h7-8,13H,9-12H2,1-6H3

>  <InChI Key>
DKAPUZDMFUBEBM-UHFFFAOYSA-N

