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path: root/5x_cv/csv/smiles/RAT_hybrid.csv.~1~
blob: b950c2f17ee5a0aef6d4459cdfd72c91ad3655f5 (plain)
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SMILES,BCUTc-1l,BCUTw-1h,WV.unity,Wnu1.unity,Weta1.unity,WA.unity,WD.unity,WK.unity,Wlambda2.unity,BCUTw-1l,Wlambda3.unity,BCUTp-1h,Weta3.unity,Wgamma3.unity,Wgamma1.unity,Weta2.unity,Wgamma2.unity,BCUTc-1h,WG.unity,BCUTp-1l,Wlambda1.unity,WT.unity,Wnu2.unity
COc1cc2OC3OC=CC3c2c2oc(=O)c3C(=O)CCc3c12, -0.373798042535782, 15.9999399185181, , , , , , , , 11.8500003814697, , 11.1117944717407, , , , , , 0.272829115390778, , 4.87101793289185, , , 
CC(C)N=N(=O)C(C)C, -0.173078298568726, 15.9949169158936, , , , , , , , 11.8900003433228, , 7.3374810218811, , , , , , 0.149176046252251, , 4.27149534225464, , , 
COC12C3N[C@H]3CN2C2=C(C(=O)C(=C(C)C2=O)N)[C@H]1COC(=N)O, -0.360640078783035, 16.0000076293945, , , , , , , , 11.9961862564087, , 12.0779237747192, , , , , , 0.29502061009407, , 4.42415523529053, , , 
O=C1C(=C(N2CC2)C(=O)C=C1N1CC1)N1CC1, -0.299131214618683, 15.9959239959717, , , , , , , , 11.994384765625, , 10.7106351852417, , , , , , 0.216415479779243, , 5.47773885726929, , , 
Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl, -0.355713248252869, 34.9720077514648, , , , , , , , 11.9985237121582, , 9.7629337310791, , , , , , 0.168600007891655, , 6.6611008644104, , , 
ClCCN(C)CCCl, -0.302606374025345, 34.9701538085938, , , , , , , , 11.9985771179199, , 8.25900745391846, , , , , , 0.105477936565876, , 5.33647203445435, , , 
COc1cc2OC3OC=C[C@H]3c2c2oc(=O)c3[C@H](O)CCc3c12, -0.391777664422989, 15.9999399185181, , , , , , , , 11.8500003814697, , 11.1296720504761, , , , , , 0.268280506134033, , 4.98340892791748, , , 
CCCN=N(=O)CCC, -0.176133304834366, 15.9949169158936, , , , , , , , 11.8900003433228, , 6.62318468093872, , , , , , 0.0796229243278503, , 4.0357141494751, , , 
O=NN(C)CCc1ccccc1, -0.171566173434258, 15.9949178695679, , , , , , , , 11.8500003814697, , 8.68672561645508, , , , , , 0.12883323431015, , 3.21169590950012, , , 
Clc1cc2Oc3cc(Cl)c(Cl)c(Cl)c3Oc2c(Cl)c1Cl, -0.354803889989853, 34.9739608764648, , , , , , , , 11.9985237121582, , 10.9507274627686, , , , , , 0.192002266645432, , 6.92423057556152, , , 
ClCOCCl, -0.337501972913742, 34.9701538085938, , , , , , , , 11.998706817627, , 6.16513395309448, , , , , , 0.186238631606102, , 4.77278184890747, , , 
OC1=N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H](C)C1N=C(O)c1c2nc3c(ccc(C)c3oc2c(C)c(=O)c1N)C(=NC1[C@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](N=C1O)C(C)C)O, -0.371609270572662, 16.010555267334, , , , , , , , 11.9960718154907, , 12.0862922668457, , , , , , 0.281885534524918, , 5.48221683502197, , ,