
 CHEMBL453637

 56 59  0  0  0  0  0  0  0  0999 V2000
    2.9564    2.2910    5.7660 C   0  0  0  0  0
    1.8152    2.0909    4.7754 C   0  0  0  0  0
    2.2512    1.8513    3.2971 C   0  0  0  0  0
    3.0997    0.5622    3.1707 C   0  0  0  0  0
    3.8541    0.5184    1.8359 C   0  0  0  0  0
    4.7141    1.7602    1.7758 C   0  0  0  0  0
    6.0018    1.6837    1.2186 C   0  0  0  0  0
    6.8516    2.7838    1.2559 C   0  0  0  0  0
    6.4309    3.9567    1.8742 C   0  0  0  0  0
    5.1392    4.0500    2.4028 C   0  0  0  0  0
    4.2454    2.9786    2.3043 C   0  0  0  0  0
    2.8810    3.0736    2.7122 N   0  0  0  0  0
    2.0159    4.1774    2.5098 C   0  0  0  0  0
    0.8254    4.1343    2.8449 O   0  0  0  0  0
    2.4048    5.4574    1.8560 C   0  0  0  0  0
    3.1609    5.5394    0.6799 C   0  0  0  0  0
    3.4704    6.7909    0.1298 C   0  0  0  0  0
    2.9515    7.9507    0.7202 C   0  0  0  0  0
    2.1313    7.8854    1.8470 C   0  0  0  0  0
    1.8699    6.6365    2.4135 C   0  0  0  0  0
    3.2646    9.2557    0.1456 N   0  0  0  0  0
    2.3550   10.0941    0.1059 O   0  0  0  0  0
    4.4253    9.4325   -0.2519 O   0  0  0  0  0
    2.9447    0.4341    0.6922 N   0  0  0  0  0
    3.3593   -0.1659   -0.5026 C   0  0  0  0  0
    4.2353   -1.2576   -0.5608 C   0  0  0  0  0
    4.5824   -1.8500   -1.7806 C   0  0  0  0  0
    4.0286   -1.3823   -2.9670 C   0  0  0  0  0
    3.1116   -0.3376   -2.9285 C   0  0  0  0  0
    2.7711    0.2510   -1.7059 C   0  0  0  0  0
    2.2775   -0.7106    3.4004 C   0  0  0  0  0
    2.5511    2.5671    6.7452 H   0  0  0  0  0
    3.6317    3.0896    5.4470 H   0  0  0  0  0
    3.5366    1.3751    5.9084 H   0  0  0  0  0
    1.1651    2.9681    4.8483 H   0  0  0  0  0
    1.1996    1.2511    5.1166 H   0  0  0  0  0
    1.3266    1.6975    2.7219 H   0  0  0  0  0
    3.8743    0.5720    3.9496 H   0  0  0  0  0
    4.5101   -0.3567    1.8984 H   0  0  0  0  0
    6.3476    0.7573    0.7632 H   0  0  0  0  0
    7.8483    2.7163    0.8273 H   0  0  0  0  0
    7.1073    4.8050    1.9411 H   0  0  0  0  0
    4.8553    4.9713    2.9039 H   0  0  0  0  0
    3.5246    4.6428    0.1860 H   0  0  0  0  0
    4.1001    6.8511   -0.7565 H   0  0  0  0  0
    1.6990    8.7811    2.2873 H   0  0  0  0  0
    1.2240    6.5768    3.2902 H   0  0  0  0  0
    2.4709    1.3191    0.5257 H   0  0  0  0  0
    4.6563   -1.6916    0.3396 H   0  0  0  0  0
    5.2745   -2.6880   -1.7969 H   0  0  0  0  0
    4.2943   -1.8442   -3.9140 H   0  0  0  0  0
    2.6524    0.0165   -3.8471 H   0  0  0  0  0
    2.0363    1.0521   -1.7044 H   0  0  0  0  0
    1.4137   -0.7622    2.7308 H   0  0  0  0  0
    1.9110   -0.7620    4.4304 H   0  0  0  0  0
    2.8911   -1.6031    3.2352 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  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
 30 53  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
M  CHG  2  21   1  23  -1
M  END

>  <Chemical Name>
CHEMBL453637

>  <PubChem CID>
7313032

>  <Formula>
C25H25N3O3

>  <Molecular Weight>
415.493000

>  <IUPAC Name>
[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1C(C(C2=CC=CC=C2N1C(=O)C3=CC=C(C=C3)[N+](=O)[O-])NC4=CC=CC=C4)C

>  <Isomeric SMILES>
CC[C@@H]1[C@H]([C@@H](C2=CC=CC=C2N1C(=O)C3=CC=C(C=C3)[N+](=O)[O-])NC4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C25H25N3O3/c1-3-22-17(2)24(26-19-9-5-4-6-10-19)21-11-7-8-12-23(21)27(22)25(29)18-13-15-20(16-14-18)28(30)31/h4-17,22,24,26H,3H2,1-2H3/t17-,22-,24+/m1/s1

>  <InChI Key>
AHJVMUCXWPUDTK-BSDZUQITSA-N

