
 CHEMBL7985

 51 52  0  0  0  0  0  0  0  0999 V2000
    1.8235    2.6076   -3.9767 C   0  0  0  0  0
    2.8768    2.1402   -2.9666 C   0  0  0  0  0
    4.0135    1.4384   -3.7137 C   0  0  0  0  0
    3.3150    3.3203   -2.1994 N   0  0  0  0  0
    4.2592    2.9842   -1.1216 C   0  0  0  0  0
    4.7335    4.2223   -0.3254 C   0  0  0  0  0
    3.6218    4.9123    0.4912 C   0  0  0  0  0
    3.0627    3.9637    1.3982 O   0  0  0  0  0
    2.3127    4.4070    2.4478 C   0  0  0  0  0
    2.0946    3.4977    3.4897 C   0  0  0  0  0
    1.3541    3.8685    4.6233 C   0  0  0  0  0
    0.7669    5.1284    4.7169 C   0  0  0  0  0
    0.9618    6.0291    3.6631 C   0  0  0  0  0
    1.7380    5.6772    2.5423 C   0  0  0  0  0
   -0.0813    5.5020    5.7838 N   0  0  0  0  0
   -0.3452    4.7656    6.9325 C   0  0  0  0  0
    0.2944    3.7715    7.2657 O   0  0  0  0  0
   -1.4557    5.2312    7.7586 C   0  0  0  0  0
   -1.9195    4.6058    8.9041 C   0  0  0  0  0
   -3.0398    5.2651    9.4804 C   0  0  0  0  0
   -3.3983    6.3813    8.7594 C   0  0  0  0  0
   -2.3833    6.6240    7.4010 S   0  0  0  0  0
    2.5195    2.0835    3.3734 C   0  0  0  0  0
    2.3355    1.3914    2.3855 O   0  0  0  0  0
    3.0366    1.6736    4.5595 O   0  0  0  0  0
    3.2465    0.2638    4.6444 C   0  0  0  0  0
    5.8101    3.8053    0.5336 O   0  0  0  0  0
    0.9716    3.0776   -3.4729 H   0  0  0  0  0
    1.4374    1.7611   -4.5551 H   0  0  0  0  0
    2.2416    3.3335   -4.6839 H   0  0  0  0  0
    2.3987    1.4217   -2.2891 H   0  0  0  0  0
    4.5719    2.1387   -4.3444 H   0  0  0  0  0
    3.6180    0.6479   -4.3618 H   0  0  0  0  0
    4.7165    0.9601   -3.0249 H   0  0  0  0  0
    2.4826    3.7315   -1.7760 H   0  0  0  0  0
    5.1566    2.5147   -1.5408 H   0  0  0  0  0
    3.8187    2.2470   -0.4388 H   0  0  0  0  0
    5.1634    4.9542   -1.0190 H   0  0  0  0  0
    2.8392    5.2975   -0.1709 H   0  0  0  0  0
    4.0676    5.7431    1.0519 H   0  0  0  0  0
    1.2051    3.1168    5.3909 H   0  0  0  0  0
    0.5051    7.0164    3.6871 H   0  0  0  0  0
    1.8451    6.4056    1.7436 H   0  0  0  0  0
   -0.5904    6.3727    5.6922 H   0  0  0  0  0
   -1.4700    3.6995    9.2979 H   0  0  0  0  0
   -3.5551    4.9323   10.3736 H   0  0  0  0  0
   -4.2105    7.0647    8.9665 H   0  0  0  0  0
    3.7517   -0.1275    3.7560 H   0  0  0  0  0
    2.2842   -0.2374    4.7910 H   0  0  0  0  0
    3.8768    0.0647    5.5150 H   0  0  0  0  0
    5.8353    4.3933    1.3061 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 27  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL7985

>  <PubChem CID>
13550353

>  <Formula>
C19H24N2O5S

>  <Molecular Weight>
392.470000

>  <IUPAC Name>
methyl 2-[2-hydroxy-3-(propan-2-ylamino)propoxy]-5-(thiophene-2-carbonylamino)benzoate

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)NCC(COC1=C(C=C(C=C1)NC(=O)C2=CC=CS2)C(=O)OC)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=C(C=C(C=C1)NC(=O)C2=CC=CS2)C(=O)OC)O

>  <InChI Std. ID>
InChI=1S/C19H24N2O5S/c1-12(2)20-10-14(22)11-26-16-7-6-13(9-15(16)19(24)25-3)21-18(23)17-5-4-8-27-17/h4-9,12,14,20,22H,10-11H2,1-3H3,(H,21,23)

>  <InChI Key>
FWZXAMOOIOVRIH-UHFFFAOYSA-N

