
 CHEMBL229400

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.5740   -0.2637   -0.6247 C   0  0  0  0  0
    2.5244    0.5284   -1.4182 C   0  0  0  0  0
    1.4591   -0.4170   -2.0240 C   0  0  0  0  0
    1.9844   -1.3412   -3.0988 C   0  0  0  0  0
    2.3341   -2.6616   -2.7958 C   0  0  0  0  0
    2.7871   -3.5240   -3.7989 C   0  0  0  0  0
    2.9357   -3.0782   -5.1131 C   0  0  0  0  0
    2.5375   -1.7767   -5.4243 C   0  0  0  0  0
    2.0906   -0.9053   -4.4248 C   0  0  0  0  0
    3.2469   -3.9851   -6.1335 N   0  0  0  0  0
    1.9271    1.5108   -0.4819 N   0  0  0  0  0
    1.1568    2.5581   -1.1886 C   0  0  0  0  0
    0.5852    3.5813   -0.1760 C   0  0  0  0  0
   -0.3030    4.5886   -0.8691 C   0  0  0  0  0
    0.2558    5.7629   -1.3974 C   0  0  0  0  0
   -0.5410    6.6676   -2.0936 C   0  0  0  0  0
   -1.8969    6.4291   -2.2813 C   0  0  0  0  0
   -2.4533    5.2686   -1.7577 C   0  0  0  0  0
   -1.6739    4.3492   -1.0580 C   0  0  0  0  0
   -3.7861    5.0560   -1.9593 O   0  0  0  0  0
    0.0592    7.7874   -2.5899 O   0  0  0  0  0
   -0.1485    2.8765    0.8322 O   0  0  0  0  0
    4.3007    0.4056   -0.1491 H   0  0  0  0  0
    4.1434   -0.9334   -1.2770 H   0  0  0  0  0
    3.1085   -0.8685    0.1624 H   0  0  0  0  0
    3.0520    1.0658   -2.2167 H   0  0  0  0  0
    0.6426    0.1576   -2.4773 H   0  0  0  0  0
    0.9865   -1.0092   -1.2294 H   0  0  0  0  0
    2.2382   -3.0365   -1.7795 H   0  0  0  0  0
    3.0151   -4.5548   -3.5422 H   0  0  0  0  0
    2.5632   -1.4293   -6.4537 H   0  0  0  0  0
    1.7954    0.1055   -4.6990 H   0  0  0  0  0
    3.6265   -3.5489   -6.9674 H   0  0  0  0  0
    3.8060   -4.7730   -5.8220 H   0  0  0  0  0
    2.6856    1.9693    0.0286 H   0  0  0  0  0
    0.3163    2.0954   -1.7167 H   0  0  0  0  0
    1.7858    3.0708   -1.9260 H   0  0  0  0  0
    1.4026    4.1007    0.3389 H   0  0  0  0  0
    1.3143    5.9783   -1.2747 H   0  0  0  0  0
   -2.5279    7.1231   -2.8254 H   0  0  0  0  0
   -2.1161    3.4411   -0.6561 H   0  0  0  0  0
   -4.0367    4.2361   -1.5010 H   0  0  0  0  0
   -0.6202    8.3302   -3.0240 H   0  0  0  0  0
    0.3412    2.0370    0.9459 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 11  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 32  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
 12 13  1  0  0  0
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 12 37  1  0  0  0
 13 22  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
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 20 42  1  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL229400

>  <PubChem CID>
16735492

>  <Formula>
C17H22N2O3

>  <Molecular Weight>
302.374000

>  <IUPAC Name>
5-[(1S)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC1=CC=C(C=C1)N)NCC(C2=CC(=CC(=C2)O)O)O

>  <Isomeric SMILES>
C[C@@H](CC1=CC=C(C=C1)N)NC[C@H](C2=CC(=CC(=C2)O)O)O

>  <InChI Std. ID>
InChI=1S/C17H22N2O3/c1-11(6-12-2-4-14(18)5-3-12)19-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17,19-22H,6,10,18H2,1H3/t11-,17+/m0/s1

>  <InChI Key>
DQBZJEHRQMHGPO-APPDUMDISA-N

