
 CHEMBL2375383

 71 75  0  0  0  0  0  0  0  0999 V2000
    5.1997   -1.1261    0.9084 C   0  0  0  0  0
    6.4336   -1.4666    1.7619 C   0  0  0  0  0
    7.6244   -0.8859    1.2176 O   0  0  0  0  0
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    4.9874    0.3220    0.7008 N   0  0  0  0  0
    4.5270    1.0349    1.9131 C   0  0  0  0  0
    3.0529    0.7511    2.2980 C   0  0  0  0  0
    2.6288    1.3530    3.5761 N   0  0  0  0  0
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    1.5113    5.1093    6.1235 N   0  0  0  0  0
    2.0058    6.3512    6.4811 C   0  0  0  0  0
    3.2793    6.6500    5.9933 C   0  0  0  0  0
    3.8237    5.3415    5.0232 S   0  0  0  0  0
    3.9391    7.8506    6.3033 C   0  0  0  0  0
    3.2771    8.7731    7.1251 C   0  0  0  0  0
    1.9911    8.5052    7.6033 C   0  0  0  0  0
    1.3492    7.3002    7.2898 C   0  0  0  0  0
    3.9175   10.0549    7.5196 C   0  0  0  0  0
    3.4127   10.9179    8.2080 O   0  0  0  0  0
    5.1728   10.1756    7.0413 O   0  0  0  0  0
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    4.3082   -1.6042    1.3253 H   0  0  0  0  0
    6.5775   -2.5517    1.7783 H   0  0  0  0  0
    6.3126   -1.1377    2.7999 H   0  0  0  0  0
    7.4199    0.9853    2.0815 H   0  0  0  0  0
    8.3984    0.9113    0.6145 H   0  0  0  0  0
    6.1897    1.9860    0.1096 H   0  0  0  0  0
    6.4380    0.5090   -0.7985 H   0  0  0  0  0
    4.6185    2.1047    1.7044 H   0  0  0  0  0
    5.1739    0.8377    2.7752 H   0  0  0  0  0
    2.9013   -0.3295    2.3762 H   0  0  0  0  0
    2.3790    1.1194    1.5157 H   0  0  0  0  0
    2.1540    0.8802    5.5560 H   0  0  0  0  0
    2.5152   -0.4938    4.5426 H   0  0  0  0  0
    0.3228    0.0518    3.2279 H   0  0  0  0  0
    0.0068    1.2924    4.4036 H   0  0  0  0  0
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   -1.2512   -2.8596    6.5516 H   0  0  0  0  0
   -0.8231   -5.2547    6.2065 H   0  0  0  0  0
    0.6822   -6.0103    4.3845 H   0  0  0  0  0
    1.7229   -4.3417    2.8762 H   0  0  0  0  0
    1.3012   -1.9637    3.1755 H   0  0  0  0  0
    1.6796   -1.3938    7.0791 H   0  0  0  0  0
    1.8782   -0.5964    9.3977 H   0  0  0  0  0
    0.1987    0.9696   10.3332 H   0  0  0  0  0
   -1.6969    1.7347    8.9314 H   0  0  0  0  0
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    1.3308    2.8162    5.2436 H   0  0  0  0  0
    4.9354    8.0442    5.9167 H   0  0  0  0  0
    1.4781    9.2301    8.2335 H   0  0  0  0  0
    0.3548    7.0878    7.6680 H   0  0  0  0  0
    5.4677   11.0449    7.3850 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
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  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 25  1  0  0  0
  9 10  1  0  0  0
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 29 30  1  0  0  0
 30 36  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 33 34  2  0  0  0
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 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 69  1  0  0  0
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 37 39  1  0  0  0
 37 38  2  0  0  0
 39 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2375383

>  <PubChem CID>
73353386

>  <Formula>
C30H32N4O4S

>  <Molecular Weight>
544.670000

>  <IUPAC Name>
2-[[3,3-diphenylpropyl(2-morpholin-4-ylethyl)carbamoyl]amino]-1,3-benzothiazole-6-carboxylic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1COCCN1CCN(CCC(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=NC5=C(S4)C=C(C=C5)C(=O)O

>  <Isomeric SMILES>
C1COCCN1CCN(CCC(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=NC5=C(S4)C=C(C=C5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C30H32N4O4S/c35-28(36)24-11-12-26-27(21-24)39-29(31-26)32-30(37)34(16-15-33-17-19-38-20-18-33)14-13-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,21,25H,13-20H2,(H,35,36)(H,31,32,37)

>  <InChI Key>
BSMBIANOOOSMJL-UHFFFAOYSA-N

