
 CHEMBL1270323

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.2806    0.9243   -0.9597 C   0  0  0  0  0
   -0.2376    1.2311   -1.0618 C   0  0  0  0  0
   -1.0130    0.0212   -1.4212 N   0  0  0  0  0
   -0.6894   -1.1342   -0.5546 C   0  0  0  0  0
    0.8364   -1.3813   -0.5064 C   0  0  0  0  0
    1.6570   -0.2192   -0.0824 N   0  0  0  0  0
    1.4645    0.1443    1.3395 C   0  0  0  0  0
    1.8601   -0.9266    2.3746 C   0  0  0  0  0
    3.2604   -1.3098    2.3270 N   0  0  0  0  0
    3.7911   -2.0175    3.3901 C   0  0  0  0  0
    3.1594   -2.2443    4.4182 O   0  0  0  0  0
    5.1758   -2.5496    3.2566 C   0  0  0  0  0
    5.5343   -3.6526    4.0514 C   0  0  0  0  0
    6.8254   -4.1782    3.9957 C   0  0  0  0  0
    7.7623   -3.5932    3.1522 C   0  0  0  0  0
    7.4283   -2.4907    2.3667 C   0  0  0  0  0
    6.1337   -1.9645    2.4175 C   0  0  0  0  0
    9.0045   -4.0894    3.1015 F   0  0  0  0  0
   -2.3502    0.2259   -1.6603 C   0  0  0  0  0
   -3.3562   -0.1689   -0.8656 N   0  0  0  0  0
   -4.5229    0.2423   -1.4817 O   0  0  0  0  0
   -4.2278    0.8490   -2.6588 C   0  0  0  0  0
   -5.1456    1.3702   -3.5673 C   0  0  0  0  0
   -4.6142    1.9277   -4.7346 C   0  0  0  0  0
   -3.2341    1.9521   -4.9591 C   0  0  0  0  0
   -2.3379    1.4246   -4.0164 C   0  0  0  0  0
   -2.8550    0.8645   -2.8329 C   0  0  0  0  0
    1.6535    0.7043   -1.9689 H   0  0  0  0  0
    1.8129    1.8294   -0.6416 H   0  0  0  0  0
   -0.3759    2.0144   -1.8169 H   0  0  0  0  0
   -0.6036    1.6346   -0.1089 H   0  0  0  0  0
   -1.0760   -0.9759    0.4599 H   0  0  0  0  0
   -1.1668   -2.0374   -0.9560 H   0  0  0  0  0
    1.0502   -2.2551    0.1174 H   0  0  0  0  0
    1.1688   -1.6661   -1.5144 H   0  0  0  0  0
    0.4259    0.4311    1.5391 H   0  0  0  0  0
    2.0795    1.0302    1.5453 H   0  0  0  0  0
    1.2613   -1.8353    2.2612 H   0  0  0  0  0
    1.6477   -0.5337    3.3762 H   0  0  0  0  0
    3.6895   -1.3668    1.4117 H   0  0  0  0  0
    4.8030   -4.1018    4.7227 H   0  0  0  0  0
    7.1060   -5.0295    4.6073 H   0  0  0  0  0
    8.1870   -2.0444    1.7312 H   0  0  0  0  0
    5.8996   -1.0836    1.8266 H   0  0  0  0  0
   -6.2124    1.3323   -3.3795 H   0  0  0  0  0
   -5.2870    2.3414   -5.4832 H   0  0  0  0  0
   -2.8489    2.3799   -5.8831 H   0  0  0  0  0
   -1.2685    1.4314   -4.2044 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
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 16 43  1  0  0  0
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 19 27  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 24 25  2  0  0  0
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 26 27  2  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1270323

>  <PubChem CID>
49788939

>  <Formula>
C20H21FN4O2

>  <Molecular Weight>
368.412000

>  <IUPAC Name>
N-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C3=NOC4=CC=CC=C43

>  <Isomeric SMILES>
C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C3=NOC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C20H21FN4O2/c21-16-7-5-15(6-8-16)20(26)22-9-10-24-11-13-25(14-12-24)19-17-3-1-2-4-18(17)27-23-19/h1-8H,9-14H2,(H,22,26)

>  <InChI Key>
ISOUPXKKYOUPJK-UHFFFAOYSA-N

