
 ML10302 scaffold, 14

140144  0  0  0  0  0  0  0  0999 V2000
   22.8479   -5.6895    4.7420 C   0  0  0  0  0
   23.9209   -6.1948    5.5374 O   0  0  0  0  0
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   22.5737   -7.0089    7.4384 C   0  0  0  0  0
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   22.4152   -8.5573    5.7517 O   0  0  0  0  0
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   21.7677  -12.2507    5.4554 N   0  0  0  0  0
   22.1266  -12.5696    4.0713 C   0  0  0  0  0
   21.7691  -14.0190    3.7505 C   0  0  0  0  0
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   19.1346  -14.5844    1.9015 C   0  0  0  0  0
   19.7003  -15.6355    1.6196 O   0  0  0  0  0
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M  END

>  <Chemical Name>
ML10302 scaffold, 14

>  <PubChem CID>
42618250

>  <Formula>
C50H72Cl2N8O8

>  <Molecular Weight>
984.074000

>  <IUPAC Name>
2-[4-[4-[3-[4-[3-[[4-[[1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidin-4-yl]amino]-4-oxobutyl]amino]propyl]phenyl]propylamino]butanoylamino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)OCCN2CCC(CC2)NC(=O)CCCNCCCC3=CC=C(C=C3)CCCNCCCC(=O)NC4CCN(CC4)CCOC(=O)C5=CC(=C(C=C5OC)N)Cl)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)OCCN2CCC(CC2)NC(=O)CCCNCCCC3=CC=C(C=C3)CCCNCCCC(=O)NC4CCN(CC4)CCOC(=O)C5=CC(=C(C=C5OC)N)Cl)Cl)N

>  <InChI Std. ID>
InChI=1S/C50H72Cl2N8O8/c1-65-45-33-43(53)41(51)31-39(45)49(63)67-29-27-59-23-15-37(16-24-59)57-47(61)9-5-21-55-19-3-7-35-11-13-36(14-12-35)8-4-20-56-22-6-10-48(62)58-38-17-25-60(26-18-38)28-30-68-50(64)40-32-42(52)44(54)34-46(40)66-2/h11-14,31-34,37-38,55-56H,3-10,15-30,53-54H2,1-2H3,(H,57,61)(H,58,62)

>  <InChI Key>
AVRFLKAGKYQYFW-UHFFFAOYSA-N

