
 CUMI-101

 54 56  0  0  0  0  0  0  0  0999 V2000
   -0.6537  -10.8684    5.1615 C   0  0  0  0  0
   -0.0476   -9.5575    5.2570 N   0  0  0  0  0
   -0.6580   -8.5873    6.0117 C   0  0  0  0  0
   -1.6976   -8.6901    6.6499 O   0  0  0  0  0
    0.0398   -7.2687    6.0464 C   0  0  0  0  0
    1.1364   -7.0285    5.4100 N   0  0  0  0  0
    1.6827   -8.0565    4.6805 N   0  0  0  0  0
    1.1464   -9.3432    4.5869 C   0  0  0  0  0
    1.7002  -10.2420    3.9503 O   0  0  0  0  0
    2.9687   -7.7661    4.0506 C   0  0  0  0  0
    2.8840   -7.6503    2.5269 C   0  0  0  0  0
    4.2640   -7.3205    1.9518 C   0  0  0  0  0
    4.2913   -7.3902    0.4195 C   0  0  0  0  0
    5.5803   -6.9528   -0.1477 N   0  0  0  0  0
    6.7280   -7.7985    0.2615 C   0  0  0  0  0
    6.7275   -9.2348   -0.3130 C   0  0  0  0  0
    6.6421   -9.1942   -1.7893 N   0  0  0  0  0
    5.5168   -8.3759   -2.2832 C   0  0  0  0  0
    5.5382   -6.9649   -1.6360 C   0  0  0  0  0
    6.9046  -10.4423   -2.3913 C   0  0  0  0  0
    8.2280  -10.9268   -2.2930 C   0  0  0  0  0
    8.6177  -12.1508   -2.8390 C   0  0  0  0  0
    7.6903  -12.9250   -3.5187 C   0  0  0  0  0
    6.3772  -12.4754   -3.6467 C   0  0  0  0  0
    5.9705  -11.2544   -3.0781 C   0  0  0  0  0
    4.6755  -10.8126   -3.1956 O   0  0  0  0  0
    3.6674  -11.8162   -3.2256 C   0  0  0  0  0
   -0.9131  -11.0599    4.1149 H   0  0  0  0  0
   -1.5553  -10.9513    5.7746 H   0  0  0  0  0
    0.0692  -11.6255    5.4820 H   0  0  0  0  0
   -0.4452   -6.4956    6.6607 H   0  0  0  0  0
    3.6632   -8.5690    4.3254 H   0  0  0  0  0
    3.3639   -6.8346    4.4753 H   0  0  0  0  0
    2.1618   -6.8751    2.2450 H   0  0  0  0  0
    2.5195   -8.5918    2.0962 H   0  0  0  0  0
    4.9826   -8.0347    2.3690 H   0  0  0  0  0
    4.5648   -6.3202    2.2848 H   0  0  0  0  0
    3.5030   -6.7272    0.0390 H   0  0  0  0  0
    4.0276   -8.4058    0.1041 H   0  0  0  0  0
    6.8224   -7.8354    1.3513 H   0  0  0  0  0
    7.6442   -7.2946   -0.0764 H   0  0  0  0  0
    7.6498   -9.7221    0.0240 H   0  0  0  0  0
    5.8876   -9.8104    0.0962 H   0  0  0  0  0
    5.5886   -8.2567   -3.3710 H   0  0  0  0  0
    4.5548   -8.8366   -2.0415 H   0  0  0  0  0
    6.4247   -6.4272   -1.9998 H   0  0  0  0  0
    4.6766   -6.3857   -1.9897 H   0  0  0  0  0
    8.9817  -10.3192   -1.7959 H   0  0  0  0  0
    9.6473  -12.4847   -2.7426 H   0  0  0  0  0
    7.9878  -13.8719   -3.9608 H   0  0  0  0  0
    5.6834  -13.0906   -4.2099 H   0  0  0  0  0
    3.8407  -12.5936   -2.4736 H   0  0  0  0  0
    3.5837  -12.2478   -4.2276 H   0  0  0  0  0
    2.7129  -11.3347   -2.9918 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  8  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
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 26 27  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
M  END

>  <Chemical Name>
CUMI-101

>  <PubChem CID>
21830793

>  <Formula>
C19H27N5O3

>  <Molecular Weight>
373.457000

>  <IUPAC Name>
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C(=O)C=NN(C1=O)CCCCN2CCN(CC2)C3=CC=CC=C3OC

>  <Isomeric SMILES>
CN1C(=O)C=NN(C1=O)CCCCN2CCN(CC2)C3=CC=CC=C3OC

>  <InChI Std. ID>
InChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)10-6-5-9-22-11-13-23(14-12-22)16-7-3-4-8-17(16)27-2/h3-4,7-8,15H,5-6,9-14H2,1-2H3

>  <InChI Key>
MEKSQRMXWZHFIP-UHFFFAOYSA-N

