
 AC1LD3DJ

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.2608   -1.7449    4.4536 H   0  0  0  0  0
   -1.0463    0.8915   -2.2763 C   0  0  0  0  0
   -0.7522    0.1502   -1.1284 C   0  0  0  0  0
    0.5724    0.0304   -0.6893 C   0  0  0  0  0
    1.6116    0.6523   -1.4031 C   0  0  0  0  0
    1.3071    1.3915   -2.5588 C   0  0  0  0  0
   -0.0166    1.5098   -2.9923 C   0  0  0  0  0
    3.0385    0.5741   -0.9085 C   0  0  0  0  0
    3.5695   -0.8099   -0.7829 N   0  0  0  0  0
    3.5742   -1.4843   -2.1150 C   0  0  0  0  0
    3.9768   -2.9794   -2.0464 C   0  0  0  0  0
    3.9633   -3.6905   -3.3830 C   0  0  0  0  0
    3.6478   -3.0797   -4.3902 O   0  0  0  0  0
    4.3098   -5.0156   -3.4241 N   0  0  0  0  0
    4.3981   -5.8615   -4.5880 C   0  0  0  0  0
    4.3141   -5.3877   -5.9210 C   0  0  0  0  0
    4.4177   -6.2781   -6.9952 C   0  0  0  0  0
    4.6041   -7.6427   -6.7686 C   0  0  0  0  0
    4.6965   -8.1228   -5.4631 C   0  0  0  0  0
    4.5995   -7.2417   -4.3835 C   0  0  0  0  0
    4.7382   -8.8498   -8.2429 Br  0  0  0  0  0
    4.9476   -0.7771   -0.2133 C   0  0  0  0  0
    5.0354   -0.1860    1.2054 C   0  0  0  0  0
    6.3526   -0.2745    1.6787 O   0  0  0  0  0
    2.4539    0.4837    3.8397 Cl  0  0  0  0  0
   -2.0704    0.9909   -2.6111 H   0  0  0  0  0
   -1.5515   -0.3233   -0.5745 H   0  0  0  0  0
    0.7877   -0.5363    0.2087 H   0  0  0  0  0
    2.0922    1.8861   -3.1161 H   0  0  0  0  0
   -0.2456    2.0880   -3.8779 H   0  0  0  0  0
    2.9962    1.0601    0.0832 H   0  0  0  0  0
    3.7107    1.1790   -1.5586 H   0  0  0  0  0
    4.2507   -0.9466   -2.8161 H   0  0  0  0  0
    2.5479   -1.4629   -2.5422 H   0  0  0  0  0
    3.2857   -3.5061   -1.3531 H   0  0  0  0  0
    5.0133   -3.0922   -1.6818 H   0  0  0  0  0
    4.5218   -5.4617   -2.5176 H   0  0  0  0  0
    4.1845   -4.3500   -6.1624 H   0  0  0  0  0
    4.3544   -5.9045   -8.0098 H   0  0  0  0  0
    4.8440   -9.1801   -5.2825 H   0  0  0  0  0
    4.6747   -7.6373   -3.3781 H   0  0  0  0  0
    5.6390   -0.2249   -0.8876 H   0  0  0  0  0
    5.3269   -1.8062   -0.0856 H   0  0  0  0  0
    4.3436   -0.7254    1.8906 H   0  0  0  0  0
    4.7639    0.8857    1.2251 H   0  0  0  0  0
    6.4814   -1.2043    2.0031 H   0  0  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 22  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
M  CHG  2   1   1  25  -1
M  END

>  <Chemical Name>
AC1LD3DJ

>  <PubChem CID>
660601

>  <Formula>
C18H22BrClN2O2

>  <Molecular Weight>
413.740000

>  <IUPAC Name>
3-[benzyl(2-hydroxyethyl)amino]-N-(4-bromophenyl)propanamide;hydron;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
[H+].C1=CC=C(C=C1)CN(CCC(=O)NC2=CC=C(C=C2)Br)CCO.[Cl-]

>  <Isomeric SMILES>
[H+].C1=CC=C(C=C1)CN(CCC(=O)NC2=CC=C(C=C2)Br)CCO.[Cl-]

>  <InChI Std. ID>
InChI=1S/C18H21BrN2O2.ClH/c19-16-6-8-17(9-7-16)20-18(23)10-11-21(12-13-22)14-15-4-2-1-3-5-15;/h1-9,22H,10-14H2,(H,20,23);1H

>  <InChI Key>
BOABSECIFVDQRE-UHFFFAOYSA-N

