
 CHEMBL285888

 49 50  0  0  0  0  0  0  0  0999 V2000
    1.0562    0.3146   -0.5963 C   0  0  0  0  0
    2.4192    0.0472    0.0606 C   0  0  0  0  0
    3.1093   -1.1881   -0.6165 C   0  0  0  0  0
    3.6705   -0.9559   -2.0111 C   0  0  0  0  0
    4.9538   -0.4193   -2.2044 C   0  0  0  0  0
    5.4571   -0.2028   -3.4877 C   0  0  0  0  0
    4.6771   -0.5165   -4.5910 C   0  0  0  0  0
    3.4018   -1.0481   -4.4317 C   0  0  0  0  0
    2.9022   -1.2689   -3.1445 C   0  0  0  0  0
    5.2024   -0.2837   -5.8275 O   0  0  0  0  0
    4.1081   -1.7365    0.2556 O   0  0  0  0  0
    3.1732    1.3219    0.0397 N   0  0  0  0  0
    4.3005    1.3335    0.9773 C   0  0  0  0  0
    5.0757    2.6535    0.8404 C   0  0  0  0  0
    6.2585    2.7142    1.7851 C   0  0  0  0  0
    7.5358    2.2153    1.4630 C   0  0  0  0  0
    8.5802    2.2810    2.4089 C   0  0  0  0  0
    8.3638    2.8225    3.6977 C   0  0  0  0  0
    7.0957    3.3372    3.9878 C   0  0  0  0  0
    6.0579    3.2738    3.0555 C   0  0  0  0  0
    9.4216    2.9368    4.6296 N   0  0  0  0  0
    9.1458    2.5038    6.0100 C   0  0  0  0  0
    9.1061    0.9885    6.1395 C   0  0  0  0  0
    8.1084    0.2850    6.1888 O   0  0  0  0  0
   10.3371    0.4341    6.1554 O   0  0  0  0  0
   10.1687    1.6639    2.0383 Cl  0  0  0  0  0
    7.8195    1.5203   -0.1040 Cl  0  0  0  0  0
    0.4996    1.0805   -0.0438 H   0  0  0  0  0
    0.4412   -0.5919   -0.5992 H   0  0  0  0  0
    1.1600    0.6592   -1.6306 H   0  0  0  0  0
    2.2181   -0.2132    1.1089 H   0  0  0  0  0
    2.3608   -1.9877   -0.6921 H   0  0  0  0  0
    5.5720   -0.1546   -1.3509 H   0  0  0  0  0
    6.4502    0.2173   -3.6202 H   0  0  0  0  0
    2.7843   -1.2932   -5.2895 H   0  0  0  0  0
    1.9016   -1.6811   -3.0328 H   0  0  0  0  0
    4.5364   -0.5153   -6.4942 H   0  0  0  0  0
    4.7401   -2.2185   -0.3048 H   0  0  0  0  0
    2.5457    2.0906    0.2721 H   0  0  0  0  0
    4.9831    0.5016    0.7892 H   0  0  0  0  0
    3.9306    1.2268    2.0045 H   0  0  0  0  0
    4.4059    3.4986    1.0523 H   0  0  0  0  0
    5.4029    2.8083   -0.1947 H   0  0  0  0  0
    6.8977    3.8220    4.9400 H   0  0  0  0  0
    5.0845    3.6781    3.3294 H   0  0  0  0  0
   10.2526    2.4591    4.2677 H   0  0  0  0  0
    8.2225    2.9228    6.4217 H   0  0  0  0  0
    9.9506    2.8717    6.6573 H   0  0  0  0  0
   10.1656   -0.5301    6.2086 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 12  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 17 18  2  0  0  0
 17 26  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
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 23 25  1  0  0  0
 23 24  2  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL285888

>  <PubChem CID>
10787873

>  <Formula>
C19H22Cl2N2O4

>  <Molecular Weight>
413.295000

>  <IUPAC Name>
2-[2,3-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C(C1=CC=C(C=C1)O)O)NCCC2=C(C(=C(C=C2)NCC(=O)O)Cl)Cl

>  <Isomeric SMILES>
C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=C(C(=C(C=C2)NCC(=O)O)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C19H22Cl2N2O4/c1-11(19(27)13-2-5-14(24)6-3-13)22-9-8-12-4-7-15(18(21)17(12)20)23-10-16(25)26/h2-7,11,19,22-24,27H,8-10H2,1H3,(H,25,26)/t11-,19-/m0/s1

>  <InChI Key>
NVTMXWRWVHYYIS-WLRWDXFRSA-N

