
 BDBM50193383

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.3363    0.5592    2.2030 C   0  0  0  0  0
    3.6586    0.7381    1.5170 C   0  0  0  0  0
    4.2377    2.0089    1.4311 C   0  0  0  0  0
    5.4815    2.1908    0.8156 C   0  0  0  0  0
    6.1562    1.0795    0.2953 C   0  0  0  0  0
    5.6064   -0.2106    0.3868 C   0  0  0  0  0
    4.3503   -0.3640    0.9997 C   0  0  0  0  0
    6.3828   -1.4000   -0.1586 C   0  0  0  0  0
    6.6206   -2.5157    0.8777 C   0  0  0  0  0
    7.4533   -2.0202    2.0710 C   0  0  0  0  0
    7.7401   -3.0597    3.0807 N   0  0  0  0  0
    8.5665   -2.4957    4.1812 C   0  0  0  0  0
    7.8473   -1.4774    5.1057 C   0  0  0  0  0
    6.5573   -2.0073    5.6066 N   0  0  0  0  0
    5.7099   -2.5985    4.5491 C   0  0  0  0  0
    6.5167   -3.6175    3.7152 C   0  0  0  0  0
    5.8656   -1.0030    6.3266 C   0  0  0  0  0
    6.3313   -0.6393    7.5916 C   0  0  0  0  0
    5.6820    0.3662    8.3059 C   0  0  0  0  0
    4.5820    0.9935    7.7423 C   0  0  0  0  0
    4.1727    0.5753    6.4905 C   0  0  0  0  0
    4.7804   -0.4057    5.7875 N   0  0  0  0  0
    5.6454   -1.9829   -1.3379 N   0  0  0  0  0
    6.2812   -1.8732   -2.3931 O   0  0  0  0  0
    6.0753    3.5659    0.7276 C   0  0  0  0  0
    1.8706   -0.3931    1.9276 H   0  0  0  0  0
    1.6427    1.3562    1.9136 H   0  0  0  0  0
    2.4713    0.5791    3.2890 H   0  0  0  0  0
    3.7121    2.8680    1.8450 H   0  0  0  0  0
    7.1232    1.2218   -0.1844 H   0  0  0  0  0
    3.8999   -1.3519    1.0752 H   0  0  0  0  0
    7.3597   -1.0606   -0.5282 H   0  0  0  0  0
    7.1472   -3.3531    0.4002 H   0  0  0  0  0
    5.6568   -2.9118    1.2152 H   0  0  0  0  0
    6.9658   -1.1530    2.5265 H   0  0  0  0  0
    8.4130   -1.6616    1.6755 H   0  0  0  0  0
    9.4730   -2.0368    3.7679 H   0  0  0  0  0
    8.9190   -3.3343    4.7972 H   0  0  0  0  0
    8.5180   -1.2620    5.9476 H   0  0  0  0  0
    7.6926   -0.5361    4.5619 H   0  0  0  0  0
    4.8653   -3.1236    5.0116 H   0  0  0  0  0
    5.3010   -1.8358    3.8753 H   0  0  0  0  0
    6.8247   -4.4436    4.3712 H   0  0  0  0  0
    5.8685   -4.0851    2.9673 H   0  0  0  0  0
    7.1842   -1.1498    8.0244 H   0  0  0  0  0
    6.0338    0.6498    9.2926 H   0  0  0  0  0
    4.0543    1.7839    8.2636 H   0  0  0  0  0
    3.3181    1.0305    5.9986 H   0  0  0  0  0
    7.0333    3.5571    0.1975 H   0  0  0  0  0
    6.2497    3.9656    1.7316 H   0  0  0  0  0
    5.3991    4.2347    0.1854 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 31  1  0  0  0
  8 23  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
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 23 24  2  0  0  0
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 25 51  1  0  0  0
M  END

>  <Chemical Name>
BDBM50193383

>  <PubChem CID>
91936226

>  <Formula>
C20H26N4O

>  <Molecular Weight>
338.455000

>  <IUPAC Name>
1-[3-(3,5-dimethylphenyl)-3-nitrosopropyl]-4-pyridin-2-ylpiperazine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C(CCN2CCN(CC2)C3=CC=CC=N3)N=O)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)C(CCN2CCN(CC2)C3=CC=CC=N3)N=O)C

>  <InChI Std. ID>
InChI=1S/C20H26N4O/c1-16-13-17(2)15-18(14-16)19(22-25)6-8-23-9-11-24(12-10-23)20-5-3-4-7-21-20/h3-5,7,13-15,19H,6,8-12H2,1-2H3

>  <InChI Key>
AQJATUGTTYSWNU-UHFFFAOYSA-N

