
 CHEMBL2112245

201207  0  0  0  0  0  0  0  0999 V2000
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 89 90  1  0  0  0
 89175  1  0  0  0
 89176  1  0  0  0
 90 91  1  0  0  0
 90177  1  0  0  0
 90178  1  0  0  0
 91 92  1  0  0  0
 91179  1  0  0  0
 91180  1  0  0  0
 92181  1  0  0  0
 92182  1  0  0  0
 93183  1  0  0  0
 93184  1  0  0  0
 94 96  1  0  0  0
 94 95  2  0  0  0
 96185  1  0  0  0
 97 98  1  0  0  0
 97186  1  0  0  0
 97187  1  0  0  0
 98188  1  0  0  0
 99101  1  0  0  0
 99100  1  0  0  0
 99189  1  0  0  0
100190  1  0  0  0
100191  1  0  0  0
100192  1  0  0  0
101193  1  0  0  0
102103  1  0  0  0
102194  1  0  0  0
102195  1  0  0  0
103104  2  0  0  0
103108  1  0  0  0
104105  1  0  0  0
104196  1  0  0  0
105106  2  0  0  0
105197  1  0  0  0
106107  1  0  0  0
106198  1  0  0  0
107108  2  0  0  0
107199  1  0  0  0
108200  1  0  0  0
109201  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112245

>  <PubChem CID>
71458000

>  <Formula>
C74H92FN15O17S2

>  <Molecular Weight>
1546.756000

>  <IUPAC Name>


>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)F)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CC(=O)N)CCCCN)N)C(=O)O)CO)C(C)O)CC7=CC=CC=C7)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)F)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CC(=O)N)CCCCN)N)C(=O)O)CO)[C@@H](C)O)CC7=CC=CC=C7)O

>  <InChI Std. ID>
InChI=1S/C74H92FN15O17S2/c1-40(92)61-72(104)86-55(32-44-20-10-5-11-21-44)70(102)90-62(41(2)93)73(105)87-58(37-91)71(103)88-59(74(106)107)39-109-108-38-49(77)63(95)80-51(24-14-15-29-76)64(96)85-57(35-60(78)94)68(100)82-52(30-42-16-6-3-7-17-42)65(97)81-53(31-43-18-8-4-9-19-43)66(98)84-56(34-46-36-79-50-23-13-12-22-48(46)50)67(99)83-54(69(101)89-61)33-45-25-27-47(75)28-26-45/h3-13,16-23,25-28,36,40-41,49,51-59,61-62,79,91-93H,14-15,24,29-35,37-39,76-77H2,1-2H3,(H2,78,94)(H,80,95)(H,81,97)(H,82,100)(H,83,99)(H,84,98)(H,85,96)(H,86,104)(H,87,105)(H,88,103)(H,89,101)(H,90,102)(H,106,107)/t40-,41-,49+,51+,52+,53+,54+,55+,56-,57+,58+,59-,61+,62+/m1/s1

>  <InChI Key>
AJVHBIHBNFGOHB-BZDRKYDISA-N

