
 CHEMBL3353515

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.0348    0.4649   -3.9363 C   0  0  0  0  0
    0.9217   -0.4066   -2.6843 C   0  0  0  0  0
   -0.4044   -0.1676   -1.9039 C   0  0  0  0  0
   -0.7697   -1.6389   -2.1258 C   0  0  0  0  0
    0.2758   -1.6707   -3.1359 N   0  0  0  0  0
    0.9309   -2.7636   -3.6680 C   0  0  0  0  0
    2.1014   -2.7225   -4.0277 O   0  0  0  0  0
    0.0996   -3.9476   -3.8617 C   0  0  0  0  0
   -1.0919   -3.9018   -4.5609 C   0  0  0  0  0
   -1.8385   -5.4220   -4.6974 S   0  0  0  0  0
   -0.5764   -6.1991   -3.8233 C   0  0  0  0  0
   -0.4929   -7.5712   -3.5150 C   0  0  0  0  0
    0.5996   -8.0356   -2.7826 C   0  0  0  0  0
    1.5901   -7.1582   -2.3669 C   0  0  0  0  0
    1.5099   -5.7977   -2.6848 C   0  0  0  0  0
    0.4120   -5.2911   -3.4281 C   0  0  0  0  0
    2.1866   -0.6661   -1.7390 C   0  0  0  0  0
    2.2305   -1.7357   -1.0948 O   0  0  0  0  0
    3.2175    0.2825   -1.5114 N   0  0  0  0  0
    4.3739   -0.1941   -0.7362 C   0  0  0  0  0
    4.2844    0.1150    0.7616 C   0  0  0  0  0
    3.1317   -0.6025    1.4567 C   0  0  0  0  0
    3.1446   -0.3365    2.9361 C   0  0  0  0  0
    4.0683   -0.5217    3.7010 O   0  0  0  0  0
    1.9647    0.1452    3.3836 O   0  0  0  0  0
    3.3606    1.5299   -2.2559 C   0  0  0  0  0
    3.9983    2.7235   -1.5744 C   0  0  0  0  0
    3.1732    3.6854   -0.9589 C   0  0  0  0  0
    3.7598    4.8812   -0.5227 C   0  0  0  0  0
    5.1271    5.1292   -0.6231 C   0  0  0  0  0
    5.9546    4.1354   -1.1771 C   0  0  0  0  0
    5.3782    2.9527   -1.6628 C   0  0  0  0  0
    5.3552    6.4398   -0.1183 C   0  0  0  0  0
    4.1380    6.9612    0.2579 C   0  0  0  0  0
    3.1845    6.0063    0.0262 N   0  0  0  0  0
    0.2534    0.2237   -4.6694 H   0  0  0  0  0
    1.9966    0.3271   -4.4380 H   0  0  0  0  0
    0.8787    1.5243   -3.7129 H   0  0  0  0  0
   -1.1011    0.5401   -2.3691 H   0  0  0  0  0
   -0.2887    0.1117   -0.8509 H   0  0  0  0  0
   -0.5732   -2.3032   -1.2788 H   0  0  0  0  0
   -1.7767   -1.8047   -2.5151 H   0  0  0  0  0
   -1.5493   -3.0350   -5.0191 H   0  0  0  0  0
   -1.2691   -8.2584   -3.8409 H   0  0  0  0  0
    0.6708   -9.0923   -2.5367 H   0  0  0  0  0
    2.4369   -7.5273   -1.7934 H   0  0  0  0  0
    2.2965   -5.1225   -2.3517 H   0  0  0  0  0
    5.2877    0.2384   -1.1550 H   0  0  0  0  0
    4.4902   -1.2765   -0.8752 H   0  0  0  0  0
    4.1925    1.1942    0.9245 H   0  0  0  0  0
    5.2306   -0.1879    1.2279 H   0  0  0  0  0
    3.1959   -1.6888    1.3237 H   0  0  0  0  0
    2.1731   -0.2666    1.0489 H   0  0  0  0  0
    2.1139    0.2506    4.3468 H   0  0  0  0  0
    2.3734    1.8713   -2.5427 H   0  0  0  0  0
    3.9030    1.2998   -3.1810 H   0  0  0  0  0
    2.0998    3.5388   -0.8862 H   0  0  0  0  0
    7.0240    4.3013   -1.2685 H   0  0  0  0  0
    6.0271    2.2256   -2.1476 H   0  0  0  0  0
    6.3055    6.9536   -0.0606 H   0  0  0  0  0
    3.8702    7.9268    0.6669 H   0  0  0  0  0
    2.1951    6.1179    0.2011 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 16  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 26  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
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 22 53  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 35  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 33 34  2  0  0  0
 33 60  1  0  0  0
 34 35  1  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353515

>  <PubChem CID>
70564643

>  <Formula>
C27H27N3O4S

>  <Molecular Weight>
489.590000

>  <IUPAC Name>
4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-(1H-indol-6-ylmethyl)amino]butanoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC5=C(C=C4)C=CN5

>  <Isomeric SMILES>
CC1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC5=C(C=C4)C=CN5

>  <InChI Std. ID>
InChI=1S/C27H27N3O4S/c1-27(11-14-30(27)25(33)21-17-35-23-6-3-2-5-20(21)23)26(34)29(13-4-7-24(31)32)16-18-8-9-19-10-12-28-22(19)15-18/h2-3,5-6,8-10,12,15,17,28H,4,7,11,13-14,16H2,1H3,(H,31,32)

>  <InChI Key>
HMYAHZHPXKUDGN-UHFFFAOYSA-N

