
 CHEMBL2112898

 82 85  0  0  0  0  0  0  0  0999 V2000
    1.5829   -3.8782   -3.9162 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2112898

>  <PubChem CID>
14981574

>  <Formula>
C27H44N4O5S2

>  <Molecular Weight>
568.792000

>  <IUPAC Name>
(2S)-N-[(3S,4S)-7,7-dimethyl-4-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-3-bicyclo[2.2.1]heptanyl]-2-(methylamino)-4-methylsulfonylbutanamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=CC=C1N2CCN(CC2)S(=O)(=O)CC34CCC(C3(C)C)CC4NC(=O)C(CCS(=O)(=O)C)NC

>  <Isomeric SMILES>
CC1=CC=CC=C1N2CCN(CC2)S(=O)(=O)C[C@@]34CCC(C3(C)C)C[C@@H]4NC(=O)[C@H](CCS(=O)(=O)C)NC

>  <InChI Std. ID>
InChI=1S/C27H44N4O5S2/c1-20-8-6-7-9-23(20)30-13-15-31(16-14-30)38(35,36)19-27-12-10-21(26(27,2)3)18-24(27)29-25(32)22(28-4)11-17-37(5,33)34/h6-9,21-22,24,28H,10-19H2,1-5H3,(H,29,32)/t21?,22-,24-,27+/m0/s1

>  <InChI Key>
CZRITFDAPBAXMY-FFOYZSROSA-N

