diff options
Diffstat (limited to 'nch/data/02/MOU_orig-features.csv')
| -rw-r--r-- | nch/data/02/MOU_orig-features.csv | 402 |
1 files changed, 402 insertions, 0 deletions
diff --git a/nch/data/02/MOU_orig-features.csv b/nch/data/02/MOU_orig-features.csv new file mode 100644 index 0000000..023c19c --- /dev/null +++ b/nch/data/02/MOU_orig-features.csv @@ -0,0 +1,402 @@ +InChI,nAtomP,nB,nAtomLC,naAromAtom,nAromBond,ALogP,nRotB,MLogP,XLogP,LipinskiFailures,ALogp2,AMR,nAtomLAC,nHBDon,nAtom +"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",2.0,25.0,0.0,0.0,0.0,4.4987998008728,0.0,1.35000002384186,3.7260000705719,0.0,20.239200592041,83.1997985839844,0.0,0.0,21.0 +"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",0.0,26.0,0.0,0.0,0.0,5.84999990463257,0.0,1.24000000953674,6.35799980163574,1.0,34.2224998474121,92.3588027954102,0.0,0.0,22.0 +"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",12.0,13.0,0.0,10.0,11.0,-1.49979996681213,0.0,2.33999991416931,1.76800000667572,0.0,2.24940013885498,8.44419956207275,0.0,2.0,22.0 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