
 CHEMBL408534

208216  0  0  0  0  0  0  0  0999 V2000
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106208  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL408534

>  <PubChem CID>
91932616

>  <Formula>
C74H102N16O15S

>  <Molecular Weight>
1487.787000

>  <IUPAC Name>
2-[[2-[[2-[[1-[2-[[2-[[1-[(2S)-6-amino-2-[[6-(carbamothioylamino)-6'-hydroxy-3'-oxospiro[1H-2-benzofuran-3,9'-4a,9a-dihydro-4H-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
16

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(C3CCC(CC3)C(=N)N)NC(=O)C4CCCN4C(=O)C(CCCCN)NC(=O)C5C6=C(C=CC(=C6)NC(=S)N)C7(O5)C8C=CC(=O)CC8OC9=C7C=CC(=C9)O

>  <Isomeric SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(C3CCC(CC3)C(=N)N)NC(=O)C4CCCN4C(=O)[C@H](CCCCN)NC(=O)C5C6=C(C=CC(=C6)NC(=S)N)C7(O5)C8C=CC(=O)CC8OC9=C7C=CC(=C9)O

>  <InChI Std. ID>
InChI=1S/C74H102N16O15S/c1-5-39(4)59(66(97)86-54(71(102)103)33-38(2)3)87-63(94)53(34-40-15-22-44(91)23-16-40)85-64(95)55-13-9-31-89(55)70(101)52(12-8-30-81-72(78)79)83-67(98)60(41-17-19-42(20-18-41)62(76)77)88-65(96)56-14-10-32-90(56)69(100)51(11-6-7-29-75)84-68(99)61-47-35-43(82-73(80)106)21-26-48(47)74(105-61)49-27-24-45(92)36-57(49)104-58-37-46(93)25-28-50(58)74/h15-16,21-28,35-36,38-39,41-42,50-56,58-61,91-92H,5-14,17-20,29-34,37,75H2,1-4H3,(H3,76,77)(H,83,98)(H,84,99)(H,85,95)(H,86,97)(H,87,94)(H,88,96)(H,102,103)(H4,78,79,81)(H3,80,82,106)/t39?,41?,42?,50?,51-,52?,53?,54?,55?,56?,58?,59?,60?,61?,74?/m0/s1

>  <InChI Key>
DOMHSZIFJWEYPP-BSGGRNPWSA-N

