
 2-chloro-3-[(2-piperidinoethyl)amino]naphthoquinone

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.2589    1.1099    0.7707 C   0  0  0  0  0
    2.0749    0.2538    2.0204 C   0  0  0  0  0
    0.6907    0.4623    2.6389 C   0  0  0  0  0
   -0.4188    0.2351    1.7017 N   0  0  0  0  0
   -0.2592    1.1047    0.5197 C   0  0  0  0  0
    1.0889    0.9451   -0.1944 C   0  0  0  0  0
   -0.6018   -1.1762    1.2965 C   0  0  0  0  0
   -0.8582   -2.1912    2.4338 C   0  0  0  0  0
   -2.0460   -1.8285    3.2134 N   0  0  0  0  0
   -2.4443   -2.5512    4.3529 C   0  0  0  0  0
   -2.7847   -3.8518    4.4291 C   0  0  0  0  0
   -3.1845   -4.5242    5.6979 C   0  0  0  0  0
   -3.5064   -5.7068    5.7524 O   0  0  0  0  0
   -3.1693   -3.7198    6.9305 C   0  0  0  0  0
   -3.4682   -4.3295    8.1588 C   0  0  0  0  0
   -3.4525   -3.5787    9.3355 C   0  0  0  0  0
   -3.1464   -2.2202    9.2893 C   0  0  0  0  0
   -2.8516   -1.6130    8.0672 C   0  0  0  0  0
   -2.8589   -2.3685    6.8852 C   0  0  0  0  0
   -2.5181   -1.7201    5.6080 C   0  0  0  0  0
   -2.2646   -0.5177    5.5694 O   0  0  0  0  0
   -2.8352   -4.8743    3.0248 Cl  0  0  0  0  0
    2.3385    2.1641    1.0632 H   0  0  0  0  0
    3.1980    0.8465    0.2711 H   0  0  0  0  0
    2.8468    0.5125    2.7544 H   0  0  0  0  0
    2.2217   -0.8034    1.7706 H   0  0  0  0  0
    0.5829   -0.1570    3.5352 H   0  0  0  0  0
    0.6224    1.4959    3.0051 H   0  0  0  0  0
   -1.0761    0.9327   -0.1920 H   0  0  0  0  0
   -0.3679    2.1493    0.8400 H   0  0  0  0  0
    1.1486   -0.0373   -0.6774 H   0  0  0  0  0
    1.1703    1.6880   -0.9964 H   0  0  0  0  0
    0.2556   -1.5388    0.7190 H   0  0  0  0  0
   -1.4721   -1.2217    0.6278 H   0  0  0  0  0
    0.0143   -2.2559    3.0936 H   0  0  0  0  0
   -0.9848   -3.1742    1.9736 H   0  0  0  0  0
   -1.9855   -0.8249    3.4496 H   0  0  0  0  0
   -3.7105   -5.3898    8.2042 H   0  0  0  0  0
   -3.6797   -4.0553   10.2868 H   0  0  0  0  0
   -3.1352   -1.6330   10.2052 H   0  0  0  0  0
   -2.6118   -0.5510    8.0415 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  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
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 20  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
M  END

>  <Chemical Name>
2-chloro-3-[(2-piperidinoethyl)amino]naphthoquinone

>  <PubChem CID>
4679493

>  <Formula>
C17H19ClN2O2

>  <Molecular Weight>
318.801000

>  <IUPAC Name>
2-chloro-3-(2-piperidin-1-ylethylamino)naphthalene-1,4-dione

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCN(CC1)CCNC2=C(C(=O)C3=CC=CC=C3C2=O)Cl

>  <Isomeric SMILES>
C1CCN(CC1)CCNC2=C(C(=O)C3=CC=CC=C3C2=O)Cl

>  <InChI Std. ID>
InChI=1S/C17H19ClN2O2/c18-14-15(19-8-11-20-9-4-1-5-10-20)17(22)13-7-3-2-6-12(13)16(14)21/h2-3,6-7,19H,1,4-5,8-11H2

>  <InChI Key>
AEEMKLGKYAOKOA-UHFFFAOYSA-N

