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202207  0  0  0  0  0  0  0  0999 V2000
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100101  1  0  0  0
100195  1  0  0  0
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103104  2  0  0  0
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105200  1  0  0  0
106201  1  0  0  0
107202  1  0  0  0
M  END

>  <Chemical Name>
Bim-23003

>  <PubChem CID>
16143489

>  <Formula>
C71H95ClN16O17S2

>  <Molecular Weight>
1544.206000

>  <IUPAC Name>
(4R,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37R)-37-amino-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-13,25-dibenzyl-28-[(4-chlorophenyl)methyl]-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid

>  <XlogP>
-1.6

>  <Hydrogen Bond Donors>
20

>  <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)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=C(C=C5)Cl)CC(=O)N)CCCCN)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)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)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=C(C=C5)Cl)CC(=O)N)CCCCN)N)C(=O)O)CO)[C@@H](C)O)CC6=CC=CC=C6)O

>  <InChI Std. ID>
InChI=1S/C71H95ClN16O17S2/c1-38(90)58-69(102)84-52(30-41-17-7-4-8-18-41)67(100)88-59(39(2)91)70(103)85-55(35-89)68(101)86-56(71(104)105)37-107-106-36-46(75)60(93)78-48(21-11-13-27-73)61(94)83-54(33-57(76)92)66(99)81-51(31-42-23-25-44(72)26-24-42)63(96)80-50(29-40-15-5-3-6-16-40)64(97)82-53(32-43-34-77-47-20-10-9-19-45(43)47)65(98)79-49(62(95)87-58)22-12-14-28-74/h3-10,15-20,23-26,34,38-39,46,48-56,58-59,77,89-91H,11-14,21-22,27-33,35-37,73-75H2,1-2H3,(H2,76,92)(H,78,93)(H,79,98)(H,80,96)(H,81,99)(H,82,97)(H,83,94)(H,84,102)(H,85,103)(H,86,101)(H,87,95)(H,88,100)(H,104,105)/t38-,39-,46+,48+,49+,50+,51+,52+,53-,54+,55+,56+,58+,59+/m1/s1

>  <InChI Key>
YQLNLYWSBOYGSN-CSFSASDCSA-N

