
 CHEMBL1203110

 55 55  0  0  0  0  0  0  0  0999 V2000
    5.0567   -1.4082   -2.6063 C   0  0  0  0  0
    4.6486   -0.7280   -1.3184 C   0  0  0  0  0
    5.2334    0.5186   -1.0226 C   0  0  0  0  0
    4.9583    1.1721    0.1761 C   0  0  0  0  0
    4.1092    0.5899    1.1094 C   0  0  0  0  0
    3.5198   -0.6462    0.8481 C   0  0  0  0  0
    3.7592   -1.3255   -0.3696 C   0  0  0  0  0
    3.1449   -2.6092   -0.6009 N   0  0  0  0  0
    2.2010   -2.7346   -1.7056 C   0  0  0  0  0
    2.1177   -4.2025   -2.1418 C   0  0  0  0  0
    1.7465   -5.0887   -1.0135 N   0  0  0  0  0
    2.7376   -4.9368    0.0768 C   0  0  0  0  0
    2.8685   -3.4724    0.5433 C   0  0  0  0  0
    0.3537   -4.9402   -0.5158 C   0  0  0  0  0
   -0.7272   -5.2095   -1.5883 C   0  0  0  0  0
   -0.6040   -6.5882   -2.2049 C   0  0  0  0  0
   -0.3644   -6.7292   -3.5835 C   0  0  0  0  0
   -0.2699   -8.0079   -4.1837 C   0  0  0  0  0
   -0.4274   -9.1512   -3.3549 C   0  0  0  0  0
   -0.6645   -8.9987   -1.9813 C   0  0  0  0  0
   -0.7516   -7.7324   -1.4116 C   0  0  0  0  0
   -0.3547  -10.3951   -3.8763 O   0  0  0  0  0
   -0.0153   -8.1687   -5.6651 C   0  0  0  0  0
    0.0468   -9.2912   -6.1435 O   0  0  0  0  0
    0.1497   -7.1070   -6.4976 N   0  0  0  0  0
   -2.0009   -5.0944   -1.0078 O   0  0  0  0  0
    1.2816    0.6577    4.1271 Cl  0  0  0  0  0
    2.3300   -0.1142   -5.7484 Cl  0  0  0  0  0
    5.8461   -0.8309   -3.1332 H   0  0  0  0  0
    4.2387   -1.4883   -3.3383 H   0  0  0  0  0
    5.4713   -2.4131   -2.3833 H   0  0  0  0  0
    5.9146    0.9852   -1.7235 H   0  0  0  0  0
    5.4160    2.1302    0.3867 H   0  0  0  0  0
    3.9079    1.0977    2.0432 H   0  0  0  0  0
    2.8633   -1.0660    1.5974 H   0  0  0  0  0
    2.4522   -2.1085   -2.5688 H   0  0  0  0  0
    1.2041   -2.3758   -1.3763 H   0  0  0  0  0
    1.4253   -4.3175   -2.9961 H   0  0  0  0  0
    3.1159   -4.5093   -2.5267 H   0  0  0  0  0
    2.4839   -5.5919    0.9390 H   0  0  0  0  0
    3.7298   -5.2730   -0.2978 H   0  0  0  0  0
    3.6953   -3.4169    1.2859 H   0  0  0  0  0
    1.9344   -3.1424    1.0446 H   0  0  0  0  0
    0.1796   -3.9268   -0.1019 H   0  0  0  0  0
    0.1956   -5.6571    0.3193 H   0  0  0  0  0
   -0.6436   -4.4429   -2.3905 H   0  0  0  0  0
   -0.2603   -5.8315   -4.1668 H   0  0  0  0  0
   -0.7867   -9.8714   -1.3519 H   0  0  0  0  0
   -0.9444   -7.6431   -0.3501 H   0  0  0  0  0
   -0.4671  -11.1876   -3.3318 H   0  0  0  0  0
    0.1144   -6.1347   -6.1763 H   0  0  0  0  0
    0.3209   -7.2692   -7.5015 H   0  0  0  0  0
   -2.1991   -4.1244   -0.9271 H   0  0  0  0  0
    1.9276    1.6710    3.4587 H   0  0  0  0  0
    1.3925    0.3371   -4.8488 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 26  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
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 22 50  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
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 26 53  1  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1203110

>  <PubChem CID>
20287116

>  <Formula>
C20H27Cl2N3O3

>  <Molecular Weight>
428.354000

>  <IUPAC Name>
2-hydroxy-5-[1-hydroxy-2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]benzamide;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC=C1N2CCN(CC2)CC(C3=CC(=C(C=C3)O)C(=O)N)O.Cl.Cl

>  <Isomeric SMILES>
CC1=CC=CC=C1N2CCN(CC2)CC(C3=CC(=C(C=C3)O)C(=O)N)O.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C20H25N3O3.2ClH/c1-14-4-2-3-5-17(14)23-10-8-22(9-11-23)13-19(25)15-6-7-18(24)16(12-15)20(21)26;;/h2-7,12,19,24-25H,8-11,13H2,1H3,(H2,21,26);2*1H

>  <InChI Key>
LTALEBSCUHIACT-UHFFFAOYSA-N

