
 CHEMBL1940413

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.6791    1.1227   -0.3046 C   0  0  0  0  0
   -0.8671    1.1896   -0.2645 C   0  0  0  0  0
   -1.4718   -0.0290   -0.8524 N   0  0  0  0  0
   -0.9068   -1.2830   -0.3066 C   0  0  0  0  0
    0.6408   -1.2656   -0.3342 C   0  0  0  0  0
    1.2850   -0.0891    0.2920 N   0  0  0  0  0
    1.1891   -0.0720    1.7593 C   0  0  0  0  0
    1.9612   -1.2014    2.4478 C   0  0  0  0  0
    3.4401   -1.2369    2.0682 C   0  0  0  0  0
    4.0257   -2.3764    2.7092 O   0  0  0  0  0
    5.2514   -2.7538    2.2311 C   0  0  0  0  0
    6.1785   -1.8979    1.6346 C   0  0  0  0  0
    7.4053   -2.3968    1.1876 C   0  0  0  0  0
    7.7103   -3.7487    1.3413 C   0  0  0  0  0
    6.7934   -4.6021    1.9510 C   0  0  0  0  0
    5.5706   -4.1021    2.4019 C   0  0  0  0  0
   -2.8290    0.0136   -1.1979 C   0  0  0  0  0
   -3.3947    1.1582   -1.7916 C   0  0  0  0  0
   -4.7364    1.2095   -2.1957 C   0  0  0  0  0
   -5.5495    0.0985   -2.0324 C   0  0  0  0  0
   -5.0295   -1.0562   -1.4644 C   0  0  0  0  0
   -3.6872   -1.0920   -1.0548 C   0  0  0  0  0
   -7.1878    0.1448   -2.5466 Cl  0  0  0  0  0
    0.9979    1.1681   -1.3558 H   0  0  0  0  0
    1.0988    2.0222    0.1644 H   0  0  0  0  0
   -1.1464    2.0975   -0.8063 H   0  0  0  0  0
   -1.2153    1.3071    0.7688 H   0  0  0  0  0
   -1.2639   -1.4385    0.7183 H   0  0  0  0  0
   -1.2141   -2.1419   -0.9126 H   0  0  0  0  0
    1.0231   -2.1969    0.0956 H   0  0  0  0  0
    0.9599   -1.2904   -1.3843 H   0  0  0  0  0
    0.1462   -0.1004    2.0972 H   0  0  0  0  0
    1.6076    0.8747    2.1260 H   0  0  0  0  0
    1.5013   -2.1745    2.2422 H   0  0  0  0  0
    1.8806   -1.0760    3.5350 H   0  0  0  0  0
    3.9313   -0.3222    2.4221 H   0  0  0  0  0
    3.5503   -1.3217    0.9801 H   0  0  0  0  0
    5.9774   -0.8386    1.5150 H   0  0  0  0  0
    8.1244   -1.7277    0.7220 H   0  0  0  0  0
    8.6637   -4.1346    0.9903 H   0  0  0  0  0
    7.0283   -5.6554    2.0764 H   0  0  0  0  0
    4.8561   -4.7695    2.8773 H   0  0  0  0  0
   -2.7918    2.0373   -1.9952 H   0  0  0  0  0
   -5.1246    2.1157   -2.6531 H   0  0  0  0  0
   -5.6523   -1.9381   -1.3406 H   0  0  0  0  0
   -3.3413   -2.0222   -0.6164 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  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
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
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 22 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940413

>  <PubChem CID>
57396571

>  <Formula>
C19H23ClN2O

>  <Molecular Weight>
330.856000

>  <IUPAC Name>
1-(4-chlorophenyl)-4-(3-phenoxypropyl)piperazine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CCCOC2=CC=CC=C2)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1CN(CCN1CCCOC2=CC=CC=C2)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C19H23ClN2O/c20-17-7-9-18(10-8-17)22-14-12-21(13-15-22)11-4-16-23-19-5-2-1-3-6-19/h1-3,5-10H,4,11-16H2

>  <InChI Key>
DFNAAFSXZVGDBJ-UHFFFAOYSA-N

