
 CHEMBL343723

 87 90  0  0  0  0  0  0  0  0999 V2000
    1.0460   -1.5031    1.1632 C   0  0  0  0  0
    2.5408   -1.2715    1.3144 C   0  0  0  0  0
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    6.3258    2.0283    0.7178 C   0  0  0  0  0
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    5.5607    5.4855    0.2303 O   0  0  0  0  0
    6.3899    4.9147    2.2512 N   0  0  0  0  0
    5.8569    6.1796    2.7475 C   0  0  0  0  0
    6.4942    6.3381    4.1252 C   0  0  0  0  0
    6.3471    4.8967    4.6434 C   0  0  0  0  0
    6.6257    4.0113    3.3990 C   0  0  0  0  0
    8.0248    3.4396    3.5973 C   0  0  0  0  0
    8.2382    2.3679    4.1412 O   0  0  0  0  0
    9.0149    4.2720    3.2223 O   0  0  0  0  0
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   11.6554    0.6195   -0.8848 S   0  0  0  0  0
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    3.0805   -1.9814    0.6768 H   0  0  0  0  0
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    2.6021    0.3698   -0.0856 H   0  0  0  0  0
    4.9542   -0.3156    0.3859 H   0  0  0  0  0
    4.7685    0.1562    2.0778 H   0  0  0  0  0
    4.3238    2.5081    1.3973 H   0  0  0  0  0
    4.4179    2.0457   -0.3016 H   0  0  0  0  0
    6.7910    1.2660    0.0777 H   0  0  0  0  0
    6.7205    1.8578    1.7209 H   0  0  0  0  0
    6.1767    3.4563   -0.7954 H   0  0  0  0  0
    4.7680    6.0712    2.8340 H   0  0  0  0  0
    6.0625    6.9823    2.0375 H   0  0  0  0  0
    5.9761    7.0472    4.7784 H   0  0  0  0  0
    7.0197    4.6865    5.4823 H   0  0  0  0  0
    5.3158    4.7286    4.9775 H   0  0  0  0  0
    5.9147    3.1821    3.3424 H   0  0  0  0  0
    8.6666    5.1384    2.9242 H   0  0  0  0  0
   10.0294    6.7766    2.5861 H   0  0  0  0  0
   10.4650    8.3998    0.8084 H   0  0  0  0  0
    7.0246   10.6841    2.0505 H   0  0  0  0  0
    6.5793    9.0571    3.8278 H   0  0  0  0  0
    7.9558   10.8858   -0.2689 H   0  0  0  0  0
    9.3845   10.0075   -0.7379 H   0  0  0  0  0
   10.7926   11.4432    0.7440 H   0  0  0  0  0
    9.3638   12.3224    1.2739 H   0  0  0  0  0
    8.4380   14.0322   -1.9893 H   0  0  0  0  0
   11.1300   14.6730   -1.1802 H   0  0  0  0  0
    7.8538    4.3425   -2.2063 H   0  0  0  0  0
    9.1675    2.6180    1.4169 H   0  0  0  0  0
   10.2412    3.9737   -3.4263 H   0  0  0  0  0
   13.8701    4.9255   -1.9039 H   0  0  0  0  0
   15.4678    4.7015   -0.0282 H   0  0  0  0  0
   15.3349    2.7405    1.4896 H   0  0  0  0  0
   13.6344    0.9869    1.1035 H   0  0  0  0  0
   12.4134   -0.6659   -2.3801 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL343723

>  <PubChem CID>
10395020

>  <Formula>
C31H39N4O11PS

>  <Molecular Weight>
706.704000

>  <IUPAC Name>
(2S,4S)-4-[4-(2-phosphonoethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCCCCCC(C(=O)N1CC(CC1C(=O)O)OC2=CC=C(C=C2)CCP(=O)(O)O)N3C=C(N=C3)NC(=O)C4=CC=CC=C4S(=O)(=O)O

>  <Isomeric SMILES>
CCCCCC[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)O)OC2=CC=C(C=C2)CCP(=O)(O)O)N3C=C(N=C3)NC(=O)C4=CC=CC=C4S(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C31H39N4O11PS/c1-2-3-4-5-9-25(34-19-28(32-20-34)33-29(36)24-8-6-7-10-27(24)48(43,44)45)30(37)35-18-23(17-26(35)31(38)39)46-22-13-11-21(12-14-22)15-16-47(40,41)42/h6-8,10-14,19-20,23,25-26H,2-5,9,15-18H2,1H3,(H,33,36)(H,38,39)(H2,40,41,42)(H,43,44,45)/t23-,25+,26-/m0/s1

>  <InChI Key>
AHVBCXNTEARNKF-DMDYGQEQSA-N

