
 CHEMBL32590

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.2374   -0.3627   -0.1551 C   0  0  0  0  0
    2.7300   -0.1142   -0.4260 C   0  0  0  0  0
    3.1073   -0.7855   -1.7723 C   0  0  0  0  0
    4.5206   -1.3112   -1.8276 C   0  0  0  0  0
    5.4869   -0.6523   -2.6021 C   0  0  0  0  0
    6.7834   -1.1203   -2.5711 C   0  0  0  0  0
    7.1343   -2.2288   -1.8459 C   0  0  0  0  0
    6.2070   -2.9288   -1.1048 C   0  0  0  0  0
    4.8890   -2.4597   -1.0900 C   0  0  0  0  0
    8.4548   -2.5280   -1.9433 O   0  0  0  0  0
    8.9612   -1.3553   -2.6920 C   0  0  0  0  0
    7.8331   -0.5500   -3.2129 O   0  0  0  0  0
    9.8814   -1.8297   -3.8620 C   0  0  0  0  0
   10.6993   -2.7804   -3.6263 O   0  0  0  0  0
    9.6605   -1.3364   -5.0210 O   0  0  0  0  0
    9.8499   -0.4575   -1.7601 C   0  0  0  0  0
   10.2695   -0.9681   -0.6666 O   0  0  0  0  0
    9.9562    0.7776   -2.0682 O   0  0  0  0  0
    2.9250    1.3512   -0.4290 N   0  0  0  0  0
    4.3248    1.7340   -0.1440 C   0  0  0  0  0
    4.5587    3.2703   -0.1610 C   0  0  0  0  0
    3.7243    3.9998    0.8805 C   0  0  0  0  0
    4.1592    4.1149    2.2115 C   0  0  0  0  0
    3.3650    4.7594    3.1587 C   0  0  0  0  0
    2.1260    5.2885    2.8014 C   0  0  0  0  0
    1.6801    5.1781    1.4851 C   0  0  0  0  0
    2.4754    4.5402    0.5309 C   0  0  0  0  0
    3.9089    4.9004    4.7864 Cl  0  0  0  0  0
    5.9335    3.5734    0.0824 O   0  0  0  0  0
    0.9272    0.0838    0.7966 H   0  0  0  0  0
    1.0299   -1.4366   -0.0921 H   0  0  0  0  0
    0.6095    0.0578   -0.9491 H   0  0  0  0  0
    3.2797   -0.5646    0.4101 H   0  0  0  0  0
    2.9261   -0.0933   -2.6056 H   0  0  0  0  0
    2.4457   -1.6406   -1.9685 H   0  0  0  0  0
    5.2562    0.2318   -3.1883 H   0  0  0  0  0
    6.5139   -3.7997   -0.5389 H   0  0  0  0  0
    4.1517   -2.9888   -0.4933 H   0  0  0  0  0
    2.3560    1.7601    0.3132 H   0  0  0  0  0
    4.9999    1.3009   -0.8835 H   0  0  0  0  0
    4.6317    1.3338    0.8310 H   0  0  0  0  0
    4.3239    3.6676   -1.1564 H   0  0  0  0  0
    5.1271    3.7061    2.4969 H   0  0  0  0  0
    1.5080    5.7869    3.5420 H   0  0  0  0  0
    0.7150    5.5874    1.2000 H   0  0  0  0  0
    2.1162    4.4539   -0.4935 H   0  0  0  0  0
    6.4744    3.0171   -0.5130 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 11 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  2  0  0  0
 26 45  1  0  0  0
 27 46  1  0  0  0
 29 47  1  0  0  0
M  CHG  2  15  -1  18  -1
M  END

>  <Chemical Name>
CHEMBL32590

>  <PubChem CID>
24867844

>  <Formula>
C20H18ClNO7-2

>  <Molecular Weight>
419.814000

>  <IUPAC Name>
5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(CC1=CC2=C(C=C1)OC(O2)(C(=O)[O-])C(=O)[O-])NCC(C3=CC(=CC=C3)Cl)O

>  <Isomeric SMILES>
C[C@H](CC1=CC2=C(C=C1)OC(O2)(C(=O)[O-])C(=O)[O-])NC[C@@H](C3=CC(=CC=C3)Cl)O

>  <InChI Std. ID>
InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/p-2/t11-,15+/m1/s1

>  <InChI Key>
JEDJMKTVUPSHFW-ABAIWWIYSA-L

