
 CHEMBL405970

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.9512    3.4688    4.2155 C   0  0  0  0  0
    4.5552    3.8592    2.9873 O   0  0  0  0  0
    4.2464    3.0854    1.9008 C   0  0  0  0  0
    3.0860    2.3293    1.7532 C   0  0  0  0  0
    2.8931    1.5817    0.5931 C   0  0  0  0  0
    3.8599    1.5892   -0.4161 C   0  0  0  0  0
    5.0283    2.3564   -0.2999 C   0  0  0  0  0
    5.1931    3.1109    0.8693 C   0  0  0  0  0
    5.9637    2.3290   -1.3497 N   0  0  0  0  0
    6.7234    1.0584   -1.3982 C   0  0  0  0  0
    7.6583    1.0110   -2.6371 C   0  0  0  0  0
    8.5362    2.1937   -2.8375 N   0  0  0  0  0
    7.6736    3.4018   -2.7840 C   0  0  0  0  0
    6.8070    3.5283   -1.5131 C   0  0  0  0  0
    9.6163    2.2104   -1.8246 C   0  0  0  0  0
   10.6148    3.3496   -1.9613 C   0  0  0  0  0
   10.9870    3.8005   -3.2433 C   0  0  0  0  0
   11.8882    4.8532   -3.4108 C   0  0  0  0  0
   12.4646    5.4572   -2.2992 C   0  0  0  0  0
   12.1498    4.9977   -1.0225 C   0  0  0  0  0
   11.2391    3.9471   -0.8512 C   0  0  0  0  0
   10.9216    3.3855    0.9376 Br  0  0  0  0  0
    4.4265    4.0433    5.0154 H   0  0  0  0  0
    4.1194    2.4076    4.4213 H   0  0  0  0  0
    2.8848    3.7089    4.2221 H   0  0  0  0  0
    2.3123    2.3174    2.5126 H   0  0  0  0  0
    1.9851    0.9977    0.4657 H   0  0  0  0  0
    3.6847    1.0130   -1.3211 H   0  0  0  0  0
    6.0812    3.7150    1.0240 H   0  0  0  0  0
    6.0409    0.2016   -1.4618 H   0  0  0  0  0
    7.3137    0.9398   -0.4809 H   0  0  0  0  0
    8.2643    0.0964   -2.6009 H   0  0  0  0  0
    7.0324    0.9108   -3.5347 H   0  0  0  0  0
    8.2650    4.3147   -2.9077 H   0  0  0  0  0
    7.0098    3.3721   -3.6582 H   0  0  0  0  0
    7.4619    3.6787   -0.6471 H   0  0  0  0  0
    6.1720    4.4168   -1.6163 H   0  0  0  0  0
   10.1988    1.2833   -1.9160 H   0  0  0  0  0
    9.1765    2.2072   -0.8253 H   0  0  0  0  0
   10.5496    3.3386   -4.1286 H   0  0  0  0  0
   12.1366    5.1994   -4.4107 H   0  0  0  0  0
   13.1664    6.2783   -2.4262 H   0  0  0  0  0
   12.6237    5.4655   -0.1617 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 29  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  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
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL405970

>  <PubChem CID>
34885016

>  <Formula>
C18H21BrN2O

>  <Molecular Weight>
361.283000

>  <IUPAC Name>
1-[(2-bromophenyl)methyl]-4-(3-methoxyphenyl)piperazine

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC(=C1)N2CCN(CC2)CC3=CC=CC=C3Br

>  <Isomeric SMILES>
COC1=CC=CC(=C1)N2CCN(CC2)CC3=CC=CC=C3Br

>  <InChI Std. ID>
InChI=1S/C18H21BrN2O/c1-22-17-7-4-6-16(13-17)21-11-9-20(10-12-21)14-15-5-2-3-8-18(15)19/h2-8,13H,9-12,14H2,1H3

>  <InChI Key>
ASPAKXPDDYTDLL-UHFFFAOYSA-N

