
 CHEMBL3704567

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.3111   -0.3357    3.0978 C   0  0  0  0  0
    2.2507   -0.4090    1.9615 C   0  0  0  0  0
    2.1272   -0.1882    0.6078 C   0  0  0  0  0
    3.4119   -0.4023    0.0512 C   0  0  0  0  0
    4.2452   -0.7340    1.1012 C   0  0  0  0  0
    3.5295   -0.7621    2.2609 O   0  0  0  0  0
    5.7175   -1.0416    1.1725 C   0  0  0  0  0
    6.3808   -0.5230    2.4624 C   0  0  0  0  0
    7.8887   -0.2359    2.3054 C   0  0  0  0  0
    7.7192    1.1100    2.8163 O   0  0  0  0  0
    6.2835    1.0061    2.6471 C   0  0  0  0  0
    6.1004   -1.3155    3.7441 C   0  0  0  0  0
    5.9901   -2.4769    0.9950 N   0  0  0  0  0
    6.7514   -3.0074    0.0561 C   0  0  0  0  0
    7.1620   -4.2609   -0.3389 C   0  0  0  0  0
    7.8960   -3.7146   -1.5090 C   0  0  0  0  0
    8.5367   -4.1174   -2.4480 O   0  0  0  0  0
    7.5056   -2.3618   -1.0521 C   0  0  0  0  0
    7.7113   -1.2546   -1.4873 O   0  0  0  0  0
    7.0378   -5.5329   -0.0213 N   0  0  0  0  0
    6.3691   -6.1042    1.0515 C   0  0  0  0  0
    6.1458   -5.5817    2.2719 C   0  0  0  0  0
    5.3719   -6.2741    3.2778 C   0  0  0  0  0
    4.8906   -7.4904    3.0121 C   0  0  0  0  0
    5.1351   -8.0989    1.8208 N   0  0  0  0  0
    5.8659   -7.5228    0.8157 C   0  0  0  0  0
    6.1100   -8.1018   -0.2408 O   0  0  0  0  0
    3.9422   -8.4046    4.0938 Cl  0  0  0  0  0
    0.4472    0.2889    2.8513 H   0  0  0  0  0
    1.8000    0.0972    3.9767 H   0  0  0  0  0
    0.9517   -1.3348    3.3609 H   0  0  0  0  0
    1.2244    0.1013    0.0879 H   0  0  0  0  0
    3.7023   -0.3122   -0.9868 H   0  0  0  0  0
    6.1522   -0.4880    0.3302 H   0  0  0  0  0
    8.2881   -0.2164    1.2865 H   0  0  0  0  0
    8.5603   -0.8247    2.9382 H   0  0  0  0  0
    5.7433    1.3501    3.5341 H   0  0  0  0  0
    5.9563    1.5879    1.7787 H   0  0  0  0  0
    6.6088   -0.8680    4.6066 H   0  0  0  0  0
    6.4580   -2.3465    3.6615 H   0  0  0  0  0
    5.0369   -1.3468    3.9916 H   0  0  0  0  0
    5.3599   -3.0525    1.5528 H   0  0  0  0  0
    7.2839   -6.2586   -0.7094 H   0  0  0  0  0
    6.5486   -4.6146    2.5479 H   0  0  0  0  0
    5.1858   -5.7783    4.2244 H   0  0  0  0  0
    4.7775   -9.0301    1.6582 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  6  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  7  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
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 12 39  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
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 16 17  2  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 26 27  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3704567

>  <PubChem CID>
71525701

>  <Formula>
C19H18ClN3O5

>  <Molecular Weight>
403.819000

>  <IUPAC Name>
3-[(6-chloro-2-oxo-1H-pyridin-3-yl)amino]-4-[[(5-methylfuran-2-yl)-(3-methyloxetan-3-yl)methyl]amino]cyclobut-3-ene-1,2-dione

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC=C(O1)C(C2(COC2)C)NC3=C(C(=O)C3=O)NC4=CC=C(NC4=O)Cl

>  <Isomeric SMILES>
CC1=CC=C(O1)C(C2(COC2)C)NC3=C(C(=O)C3=O)NC4=CC=C(NC4=O)Cl

>  <InChI Std. ID>
InChI=1S/C19H18ClN3O5/c1-9-3-5-11(28-9)17(19(2)7-27-8-19)23-14-13(15(24)16(14)25)21-10-4-6-12(20)22-18(10)26/h3-6,17,21,23H,7-8H2,1-2H3,(H,22,26)

>  <InChI Key>
AFJOTRXLUOFBJR-UHFFFAOYSA-N

