
 CHEMBL311159

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.1895    1.9920   -3.7767 C   0  0  0  0  0
    2.7001    1.8477   -2.3361 C   0  0  0  0  0
    1.5631    0.7932   -2.1161 C   0  0  0  0  0
    1.7454   -0.5926   -2.7111 C   0  0  0  0  0
    1.4219   -0.8300   -4.0582 C   0  0  0  0  0
    1.5271   -2.1086   -4.6129 C   0  0  0  0  0
    1.9577   -3.1753   -3.8288 C   0  0  0  0  0
    2.2777   -2.9630   -2.4913 C   0  0  0  0  0
    2.1656   -1.6853   -1.9360 C   0  0  0  0  0
    1.2663    0.6735   -0.7150 O   0  0  0  0  0
    3.8222    1.7561   -1.3619 N   0  0  0  0  0
    4.7072    0.5993   -1.4288 C   0  0  0  0  0
    3.9355    2.7539   -0.3868 C   0  0  0  0  0
    3.2694    3.7848   -0.4440 O   0  0  0  0  0
    4.7953    2.4493    0.6478 N   0  0  0  0  0
    5.1761    3.3112    1.6977 C   0  0  0  0  0
    5.6981    2.7312    2.8605 C   0  0  0  0  0
    6.0451    3.5258    3.9577 C   0  0  0  0  0
    5.8312    4.9034    3.9111 C   0  0  0  0  0
    5.4037    5.4966    2.7261 C   0  0  0  0  0
    5.0765    4.7029    1.6224 C   0  0  0  0  0
    6.0962    5.7399    4.9666 O   0  0  0  0  0
    5.4884    5.5280    6.1878 C   0  0  0  0  0
    5.8955    6.4059    7.2007 C   0  0  0  0  0
    5.3839    6.2953    8.4966 C   0  0  0  0  0
    4.4716    5.2864    8.8003 C   0  0  0  0  0
    4.0544    4.4139    7.7876 C   0  0  0  0  0
    4.5297    4.5531    6.4751 C   0  0  0  0  0
    3.1386    3.3121    8.1096 N   0  0  0  0  0
    2.8973    2.4832    7.2204 O   0  0  0  0  0
    2.6783    3.2623    9.2591 O   0  0  0  0  0
    3.8910    2.8303   -3.8559 H   0  0  0  0  0
    2.3512    2.1956   -4.4509 H   0  0  0  0  0
    3.7064    1.0993   -4.1381 H   0  0  0  0  0
    2.1958    2.7999   -2.1263 H   0  0  0  0  0
    0.6491    1.2026   -2.5680 H   0  0  0  0  0
    1.0572   -0.0198   -4.6884 H   0  0  0  0  0
    1.2558   -2.2758   -5.6524 H   0  0  0  0  0
    2.0262   -4.1731   -4.2541 H   0  0  0  0  0
    2.5945   -3.7968   -1.8691 H   0  0  0  0  0
    2.3796   -1.5529   -0.8780 H   0  0  0  0  0
    1.4656    1.5360   -0.3088 H   0  0  0  0  0
    4.7954    0.2314   -2.4518 H   0  0  0  0  0
    4.3124   -0.1843   -0.7794 H   0  0  0  0  0
    5.7105    0.8663   -1.0835 H   0  0  0  0  0
    4.9201    1.4645    0.8234 H   0  0  0  0  0
    5.8146    1.6535    2.9421 H   0  0  0  0  0
    6.4439    3.0583    4.8536 H   0  0  0  0  0
    5.3094    6.5772    2.6582 H   0  0  0  0  0
    4.7458    5.1964    0.7131 H   0  0  0  0  0
    6.6194    7.1874    6.9765 H   0  0  0  0  0
    5.7083    6.9887    9.2695 H   0  0  0  0  0
    4.1007    5.1922    9.8190 H   0  0  0  0  0
    4.1538    3.8930    5.6998 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 15  1  0  0  0
 13 14  2  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 48  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 54  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
M  CHG  2  29   1  31  -1
M  END

>  <Chemical Name>
CHEMBL311159

>  <PubChem CID>
10982716

>  <Formula>
C23H23N3O5

>  <Molecular Weight>
421.453000

>  <IUPAC Name>
1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-[4-(3-nitrophenoxy)phenyl]urea

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C(C1=CC=CC=C1)O)N(C)C(=O)NC2=CC=C(C=C2)OC3=CC=CC(=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
C[C@H]([C@H](C1=CC=CC=C1)O)N(C)C(=O)NC2=CC=C(C=C2)OC3=CC=CC(=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C23H23N3O5/c1-16(22(27)17-7-4-3-5-8-17)25(2)23(28)24-18-11-13-20(14-12-18)31-21-10-6-9-19(15-21)26(29)30/h3-16,22,27H,1-2H3,(H,24,28)/t16-,22-/m1/s1

>  <InChI Key>
BGRKYPKEPNKVGH-OPAMFIHVSA-N

