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193201  0  0  0  0  0  0  0  0999 V2000
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105106  2  0  0  0
105191  1  0  0  0
106192  1  0  0  0
107193  1  0  0  0
M  END

>  <Chemical Name>
BDBM50075728

>  <PubChem CID>
91931059

>  <Formula>
C75H86N14O18

>  <Molecular Weight>
1471.593000

>  <IUPAC Name>


>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CN(C(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N3CCCC3C(=O)N(C(CCCCN)C(=O)N)C(=O)C4=CC5=C(C=C4)C(=O)OC56C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)C(=O)CCC9=CC=C(C=C9)O

>  <Isomeric SMILES>
CN([C@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)N([C@@H](CCCCN)C(=O)N)C(=O)C4=CC5=C(C=C4)C(=O)OC56C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)C(=O)CCC9=CC=C(C=C9)O

>  <InChI Std. ID>
InChI=1S/C75H86N14O18/c1-87(64(96)31-18-41-14-20-45(90)21-15-41)59(36-43-16-22-46(91)23-17-43)69(101)86-55(35-42-9-3-2-4-10-42)67(99)83-53(29-30-62(77)94)66(98)85-56(40-63(78)95)68(100)84-54(11-7-33-82-74(80)81)71(103)88-34-8-13-58(88)72(104)89(57(65(79)97)12-5-6-32-76)70(102)44-19-26-49-52(37-44)75(107-73(49)105)50-27-24-47(92)38-60(50)106-61-39-48(93)25-28-51(61)75/h2-4,9-10,14-17,19-28,37-39,53-59,90-93H,5-8,11-13,18,29-36,40,76H2,1H3,(H2,77,94)(H2,78,95)(H2,79,97)(H,83,99)(H,84,100)(H,85,98)(H,86,101)(H4,80,81,82)/t53-,54-,55-,56-,57-,58-,59+/m0/s1

>  <InChI Key>
AJEDQYTWEDRRNJ-RIINPDRTSA-N

