
 chloroquine

 48 49  0  0  0  0  0  0  0  0999 V2000
    3.2340    0.9086    7.1384 C   0  0  0  0  0
    2.7278    1.4505    5.8026 C   0  0  0  0  0
    3.2003    0.7086    4.6209 N   0  0  0  0  0
    2.9598   -0.7443    4.6892 C   0  0  0  0  0
    1.5038   -1.1850    4.8199 C   0  0  0  0  0
    2.6710    1.2732    3.3657 C   0  0  0  0  0
    3.2035    2.6719    3.0130 C   0  0  0  0  0
    4.7296    2.7178    2.8618 C   0  0  0  0  0
    5.2562    4.0840    2.3814 C   0  0  0  0  0
    4.8482    5.2219    3.3259 C   0  0  0  0  0
    6.7220    4.0759    2.3446 N   0  0  0  0  0
    7.4941    3.5104    1.3228 C   0  0  0  0  0
    8.9186    3.5373    1.4140 C   0  0  0  0  0
    9.6257    4.1196    2.4965 C   0  0  0  0  0
   11.0198    4.1045    2.5471 C   0  0  0  0  0
   11.7266    3.5105    1.5142 C   0  0  0  0  0
   11.0542    2.9499    0.4319 C   0  0  0  0  0
    9.6674    2.9636    0.3587 C   0  0  0  0  0
    9.1001    2.4327   -0.7315 N   0  0  0  0  0
    7.7575    2.4798   -0.8243 C   0  0  0  0  0
    6.9314    3.0101    0.1491 C   0  0  0  0  0
   13.4469    3.4784    1.5650 Cl  0  0  0  0  0
    2.9623    1.5970    7.9449 H   0  0  0  0  0
    4.3236    0.8063    7.1373 H   0  0  0  0  0
    2.7915   -0.0623    7.3799 H   0  0  0  0  0
    3.0859    2.4837    5.7406 H   0  0  0  0  0
    1.6321    1.4970    5.8278 H   0  0  0  0  0
    3.5371   -1.1705    5.5182 H   0  0  0  0  0
    3.3876   -1.2172    3.7952 H   0  0  0  0  0
    1.0341   -0.7856    5.7232 H   0  0  0  0  0
    1.4539   -2.2776    4.8820 H   0  0  0  0  0
    0.9093   -0.8774    3.9548 H   0  0  0  0  0
    1.5746    1.3154    3.3953 H   0  0  0  0  0
    2.9350    0.6133    2.5292 H   0  0  0  0  0
    2.8701    3.3918    3.7661 H   0  0  0  0  0
    2.7425    2.9833    2.0665 H   0  0  0  0  0
    5.0357    1.9406    2.1488 H   0  0  0  0  0
    5.2034    2.4586    3.8163 H   0  0  0  0  0
    4.8470    4.3255    1.3939 H   0  0  0  0  0
    5.1329    4.9997    4.3603 H   0  0  0  0  0
    3.7697    5.4007    3.2959 H   0  0  0  0  0
    5.3421    6.1586    3.0423 H   0  0  0  0  0
    7.1245    3.8979    3.2618 H   0  0  0  0  0
    9.0935    4.6126    3.3052 H   0  0  0  0  0
   11.5371    4.5595    3.3858 H   0  0  0  0  0
   11.6153    2.4982   -0.3815 H   0  0  0  0  0
    7.3450    2.0627   -1.7382 H   0  0  0  0  0
    5.8620    2.9998   -0.0218 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
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 21  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 22  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
M  END

>  <Chemical Name>
chloroquine

>  <PubChem CID>
2719

>  <Formula>
C18H26ClN3

>  <Molecular Weight>
319.877000

>  <IUPAC Name>
4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine

>  <XlogP>
4.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl

>  <Isomeric SMILES>
CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl

>  <InChI Std. ID>
InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)

>  <InChI Key>
WHTVZRBIWZFKQO-UHFFFAOYSA-N

