
 CHEMBL2042237

 51 55  0  0  0  0  0  0  0  0999 V2000
    3.0802    2.8634   -3.4579 C   0  0  0  0  0
    3.1259    1.9187   -2.3233 C   0  0  0  0  0
    3.0500    2.0378   -0.9468 C   0  0  0  0  0
    3.1558    0.6813   -0.4820 C   0  0  0  0  0
    3.2734   -0.1542   -1.5293 N   0  0  0  0  0
    3.2527    0.6157   -2.6616 O   0  0  0  0  0
    3.1400    0.1203    0.8740 C   0  0  0  0  0
    2.5355   -1.1296    1.0966 C   0  0  0  0  0
    2.5312   -1.7135    2.3663 C   0  0  0  0  0
    3.1259   -1.0523    3.4358 C   0  0  0  0  0
    3.7347    0.1836    3.2323 C   0  0  0  0  0
    3.7532    0.7599    1.9569 C   0  0  0  0  0
    2.8890    3.3066   -0.1871 C   0  0  0  0  0
    1.4942    3.5682    0.0805 N   0  0  0  0  0
    0.6240    4.1267   -0.8181 C   0  0  0  0  0
    0.8821    4.4376   -1.9741 O   0  0  0  0  0
   -0.6967    4.3828   -0.1037 C   0  0  0  0  0
   -1.1145    5.8264   -0.1608 C   0  0  0  0  0
   -2.3134    5.9290   -0.8745 C   0  0  0  0  0
   -2.9095    7.1547   -1.1046 C   0  0  0  0  0
   -2.2701    8.2983   -0.6094 C   0  0  0  0  0
   -1.0662    8.1938    0.1061 C   0  0  0  0  0
   -0.4768    6.9528    0.3409 C   0  0  0  0  0
   -0.3022    9.6178    0.6955 Cl  0  0  0  0  0
   -2.7386    4.6523   -1.2614 N   0  0  0  0  0
   -1.8720    3.6551   -0.7903 C   0  0  0  0  0
   -2.0340    2.4483   -0.8853 O   0  0  0  0  0
   -3.9874    4.3553   -1.9336 C   0  0  0  0  0
   -5.1722    4.1791   -0.9967 C   0  0  0  0  0
   -6.3225    3.9701   -1.3536 O   0  0  0  0  0
   -4.8842    4.2620    0.3195 O   0  0  0  0  0
   -0.3797    3.9318    1.2224 N   0  0  0  0  0
    0.9227    3.5057    1.3145 C   0  0  0  0  0
    1.4606    3.2057    2.3657 O   0  0  0  0  0
    3.7928    2.5693   -4.2350 H   0  0  0  0  0
    3.3333    3.8798   -3.1445 H   0  0  0  0  0
    2.0798    2.8755   -3.9013 H   0  0  0  0  0
    2.0682   -1.6665    0.2726 H   0  0  0  0  0
    2.0664   -2.6849    2.5138 H   0  0  0  0  0
    3.1219   -1.5019    4.4252 H   0  0  0  0  0
    4.2038    0.7001    4.0657 H   0  0  0  0  0
    4.2765    1.7018    1.8377 H   0  0  0  0  0
    3.2819    4.1455   -0.7736 H   0  0  0  0  0
    3.4499    3.2988    0.7487 H   0  0  0  0  0
   -3.8382    7.2532   -1.6550 H   0  0  0  0  0
   -2.7122    9.2766   -0.7847 H   0  0  0  0  0
    0.4566    6.8747    0.8899 H   0  0  0  0  0
   -3.8669    3.4140   -2.4811 H   0  0  0  0  0
   -4.2141    5.1527   -2.6473 H   0  0  0  0  0
   -5.7417    4.0792    0.7597 H   0  0  0  0  0
   -0.9976    3.9513    2.0220 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 17 32  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 47  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 50  1  0  0  0
 32 33  1  0  0  0
 32 51  1  0  0  0
 33 34  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL2042237

>  <PubChem CID>
58017115

>  <Formula>
C23H17ClN4O6

>  <Molecular Weight>
480.861000

>  <IUPAC Name>
2-[5'-chloro-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-2,2',5-trioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C(=NO1)C2=CC=CC=C2)CN3C(=O)C4(C5=C(C=CC(=C5)Cl)N(C4=O)CC(=O)O)NC3=O

>  <Isomeric SMILES>
CC1=C(C(=NO1)C2=CC=CC=C2)CN3C(=O)C4(C5=C(C=CC(=C5)Cl)N(C4=O)CC(=O)O)NC3=O

>  <InChI Std. ID>
InChI=1S/C23H17ClN4O6/c1-12-15(19(26-34-12)13-5-3-2-4-6-13)10-28-21(32)23(25-22(28)33)16-9-14(24)7-8-17(16)27(20(23)31)11-18(29)30/h2-9H,10-11H2,1H3,(H,25,33)(H,29,30)

>  <InChI Key>
AHJHZJYPIYKOIX-UHFFFAOYSA-N

