
 CHEMBL3915145

 67 71  0  0  0  0  0  0  0  0999 V2000
    2.2019   -0.9622    1.7043 C   0  0  0  0  0
    2.1148   -2.3704    1.2716 C   0  0  0  0  0
    1.2577   -3.4037    1.5818 C   0  0  0  0  0
    1.7180   -4.5326    0.8639 C   0  0  0  0  0
    2.8271   -4.1182    0.1546 C   0  0  0  0  0
    3.0663   -2.7948    0.3948 O   0  0  0  0  0
    3.7623   -4.8263   -0.7845 C   0  0  0  0  0
    3.2208   -4.7567   -2.2386 C   0  0  0  0  0
    3.0807   -3.3468   -2.8207 C   0  0  0  0  0
    2.9751   -3.5076   -4.3306 C   0  0  0  0  0
    4.1497   -4.3721   -4.7496 C   0  0  0  0  0
    4.2502   -5.6557   -3.4752 S   0  0  0  0  0
    5.1586   -4.3490   -0.6855 N   0  0  0  0  0
    6.1795   -5.1128   -0.3474 C   0  0  0  0  0
    7.5398   -4.9943   -0.1719 C   0  0  0  0  0
    7.6512   -6.4172    0.2430 C   0  0  0  0  0
    8.4593   -7.2110    0.6696 O   0  0  0  0  0
    6.2064   -6.5553   -0.0034 C   0  0  0  0  0
    5.4469   -7.4847    0.1344 O   0  0  0  0  0
    8.4490   -4.0414   -0.2523 N   0  0  0  0  0
    9.8536   -4.1183   -0.0539 C   0  0  0  0  0
   10.5778   -5.2849   -0.2844 C   0  0  0  0  0
   11.9170   -5.3643    0.0671 C   0  0  0  0  0
   12.5627   -4.2688    0.6451 C   0  0  0  0  0
   11.9076   -3.0504    0.8551 C   0  0  0  0  0
   10.5382   -2.9997    0.4800 C   0  0  0  0  0
    9.7639   -1.8601    0.6116 O   0  0  0  0  0
   12.5427   -1.8184    1.4575 C   0  0  0  0  0
   11.7948   -0.8402    1.5959 O   0  0  0  0  0
   13.8762   -1.6970    1.8400 N   0  0  0  0  0
   14.3430   -0.4152    2.3600 C   0  0  0  0  0
   15.8571   -0.5348    2.4526 C   0  0  0  0  0
   16.0686   -2.0219    2.6810 C   0  0  0  0  0
   14.9846   -2.6605    1.8107 C   0  0  0  0  0
   15.5363   -2.9122    0.3936 C   0  0  0  0  0
   16.3515   -3.7886    0.1331 O   0  0  0  0  0
   14.9944   -2.0551   -0.5152 O   0  0  0  0  0
   15.3356   -2.2941   -1.8794 C   0  0  0  0  0
    1.2182   -0.5844    1.9996 H   0  0  0  0  0
    2.5812   -0.3271    0.8980 H   0  0  0  0  0
    2.8762   -0.8718    2.5613 H   0  0  0  0  0
    0.4121   -3.3515    2.2537 H   0  0  0  0  0
    1.2996   -5.5301    0.8675 H   0  0  0  0  0
    3.7181   -5.8825   -0.4952 H   0  0  0  0  0
    2.2350   -5.2400   -2.2673 H   0  0  0  0  0
    3.9435   -2.7176   -2.5729 H   0  0  0  0  0
    2.1888   -2.8473   -2.4265 H   0  0  0  0  0
    2.0265   -3.9917   -4.5971 H   0  0  0  0  0
    2.9986   -2.5376   -4.8371 H   0  0  0  0  0
    4.0054   -4.8095   -5.7409 H   0  0  0  0  0
    5.0812   -3.7974   -4.7486 H   0  0  0  0  0
    5.2369   -3.3361   -0.7605 H   0  0  0  0  0
    8.1734   -3.0563   -0.2878 H   0  0  0  0  0
   10.1200   -6.1535   -0.7453 H   0  0  0  0  0
   12.4591   -6.2943   -0.0937 H   0  0  0  0  0
   13.5882   -4.4547    0.9039 H   0  0  0  0  0
   10.3376   -1.1622    1.0054 H   0  0  0  0  0
   13.8946   -0.2680    3.3488 H   0  0  0  0  0
   14.0367    0.4065    1.7049 H   0  0  0  0  0
   16.3208   -0.2347    1.5054 H   0  0  0  0  0
   16.2812    0.0826    3.2492 H   0  0  0  0  0
   17.0841   -2.3443    2.4323 H   0  0  0  0  0
   15.8846   -2.2587    3.7367 H   0  0  0  0  0
   14.6696   -3.6018    2.2649 H   0  0  0  0  0
   15.1243   -1.3804   -2.4422 H   0  0  0  0  0
   14.7038   -3.0965   -2.2704 H   0  0  0  0  0
   16.3945   -2.5382   -2.0027 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4 43  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 44  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 13 14  1  0  0  0
 13 52  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
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 27 57  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 34  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 38 65  1  0  0  0
 38 66  1  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3915145

>  <PubChem CID>
71526068

>  <Formula>
C27H29N3O7S

>  <Molecular Weight>
539.603000

>  <IUPAC Name>
methyl (2S)-1-[2-hydroxy-3-[[2-[[(5-methylfuran-2-yl)-(thiolan-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzoyl]pyrrolidine-2-carboxylate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC=C(O1)C(C2CCCS2)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N5CCCC5C(=O)OC

>  <Isomeric SMILES>
CC1=CC=C(O1)C(C2CCCS2)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N5CCC[C@H]5C(=O)OC

>  <InChI Std. ID>
InChI=1S/C27H29N3O7S/c1-14-10-11-18(37-14)20(19-9-5-13-38-19)29-22-21(24(32)25(22)33)28-16-7-3-6-15(23(16)31)26(34)30-12-4-8-17(30)27(35)36-2/h3,6-7,10-11,17,19-20,28-29,31H,4-5,8-9,12-13H2,1-2H3/t17-,19?,20?/m0/s1

>  <InChI Key>
HDQNDRCZSVEGSG-KKXNLOMOSA-N

