
 CHEMBL538977

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.6182    1.8945   -0.2173 C   0  0  0  0  0
   -0.7859    1.4873    0.2711 C   0  0  0  0  0
   -1.2977    0.2462   -0.3589 N   0  0  0  0  0
   -0.2886   -0.8118   -0.6235 C   0  0  0  0  0
    1.1065   -0.2708   -1.0190 C   0  0  0  0  0
    1.6324    0.8221   -0.1710 N   0  0  0  0  0
    1.9123    0.3309    1.1908 C   0  0  0  0  0
    2.4810    1.3811    2.1548 C   0  0  0  0  0
    3.7965    1.9962    1.6669 C   0  0  0  0  0
    4.3579    3.0297    2.6468 C   0  0  0  0  0
    3.5072    4.2406    2.7456 C   0  0  0  0  0
    3.0919    5.1965    1.8511 C   0  0  0  0  0
    2.2746    6.0807    2.6074 C   0  0  0  0  0
    2.2159    5.6643    3.8835 N   0  0  0  0  0
    2.9838    4.5223    3.9646 O   0  0  0  0  0
    1.5647    7.2839    2.1560 C   0  0  0  0  0
    1.5994    7.6850    0.8127 C   0  0  0  0  0
    0.9177    8.8434    0.4049 C   0  0  0  0  0
    0.1966    9.6136    1.3223 C   0  0  0  0  0
    0.1554    9.2180    2.6588 C   0  0  0  0  0
    0.8334    8.0653    3.0689 C   0  0  0  0  0
    0.9656    9.2534   -1.0047 N   0  0  0  0  0
    0.3590   10.2834   -1.3290 O   0  0  0  0  0
    1.6116    8.5418   -1.7872 O   0  0  0  0  0
   -2.5559   -0.2129    0.1059 C   0  0  0  0  0
   -3.0433   -1.4958   -0.2087 C   0  0  0  0  0
   -4.2729   -1.9696    0.2701 C   0  0  0  0  0
   -5.0716   -1.1601    1.0651 C   0  0  0  0  0
   -4.6470    0.1269    1.3614 C   0  0  0  0  0
   -3.4169    0.5923    0.8776 C   0  0  0  0  0
    0.5386    2.2424   -1.2568 H   0  0  0  0  0
    0.9609    2.7733    0.3403 H   0  0  0  0  0
   -1.4531    2.3231    0.0287 H   0  0  0  0  0
   -0.7614    1.3723    1.3622 H   0  0  0  0  0
   -0.1846   -1.4524    0.2617 H   0  0  0  0  0
   -0.6174   -1.4395   -1.4595 H   0  0  0  0  0
    1.8235   -1.1009   -1.0430 H   0  0  0  0  0
    1.0578    0.0952   -2.0537 H   0  0  0  0  0
    2.6461   -0.4826    1.1198 H   0  0  0  0  0
    1.0213   -0.1023    1.6596 H   0  0  0  0  0
    2.6556    0.8950    3.1232 H   0  0  0  0  0
    1.7329    2.1591    2.3401 H   0  0  0  0  0
    3.6601    2.4578    0.6806 H   0  0  0  0  0
    4.5367    1.1961    1.5426 H   0  0  0  0  0
    5.3566    3.3323    2.3100 H   0  0  0  0  0
    4.4855    2.5717    3.6352 H   0  0  0  0  0
    3.3427    5.2346    0.8018 H   0  0  0  0  0
    2.1538    7.1028    0.0804 H   0  0  0  0  0
   -0.3350   10.5127    1.0194 H   0  0  0  0  0
   -0.4011    9.8055    3.3862 H   0  0  0  0  0
    0.7859    7.7820    4.1208 H   0  0  0  0  0
   -2.4790   -2.1724   -0.8421 H   0  0  0  0  0
   -4.6008   -2.9733    0.0132 H   0  0  0  0  0
   -6.0232   -1.5255    1.4412 H   0  0  0  0  0
   -5.2679    0.7785    1.9701 H   0  0  0  0  0
   -3.1531    1.6110    1.1418 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
CHEMBL538977

>  <PubChem CID>
22727351

>  <Formula>
C23H26N4O3

>  <Molecular Weight>
406.486000

>  <IUPAC Name>
3-(3-nitrophenyl)-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCCCC2=CC(=NO2)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1CCCCC2=CC(=NO2)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H26N4O3/c28-27(29)21-10-6-7-19(17-21)23-18-22(30-24-23)11-4-5-12-25-13-15-26(16-14-25)20-8-2-1-3-9-20/h1-3,6-10,17-18H,4-5,11-16H2

>  <InChI Key>
AFTMDSQMJPSVNL-UHFFFAOYSA-N

