SMILES,EState_VSA1,EState_VSA10,EState_VSA11,EState_VSA2,EState_VSA3,EState_VSA4,EState_VSA5,EState_VSA6,EState_VSA7,EState_VSA8,EState_VSA9,VSA_EState1,VSA_EState10,VSA_EState2,VSA_EState3,VSA_EState4,VSA_EState5,VSA_EState6,VSA_EState7,VSA_EState8,VSA_EState9
C1CNC(c2cccnc2)CC1,0.0000,0.0000,0.0000,0.0000,6.0418,6.5448,24.8259,0.0000,18.4601,16.3671,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,22.5000
Oc1ccccc1C=NNC(=O)c1ccncc1,0.0000,9.9011,0.0000,11.6567,11.1269,0.0000,18.6083,36.3982,0.0000,15.5112,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,46.1667
OC(=O)c1nc(C(O)=O)cc(O)c1,29.0760,9.5891,0.0000,0.0000,0.0000,12.1327,0.0000,0.0000,0.0000,4.9840,15.3196,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,47.3333
OC(c1ccnc(C(O)=O)c1)=O,11.9386,9.5891,0.0000,11.2574,0.0000,12.2632,6.0664,0.0000,0.0000,4.9840,10.2131,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,41.6667
OC(=O)c1cncc(C(O)=O)c1,11.9386,9.5891,0.0000,11.1269,0.0000,18.4601,0.0000,0.0000,0.0000,4.9840,10.2131,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,41.6667
OC(=O)c1cccc(C(O)=O)n1,11.9386,9.5891,0.0000,11.3879,0.0000,0.0000,18.1991,0.0000,0.0000,4.9840,10.2131,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,41.6667
Nc1ccncc1,0.0000,0.0000,0.0000,0.0000,0.0000,5.6874,0.0000,24.5264,0.0000,4.9840,5.7337,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.6667
Nc1ncccc1,0.0000,0.0000,0.0000,0.0000,5.8179,0.0000,0.0000,12.2632,12.1327,4.9840,5.7337,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.6667
Cc1ncc(CO)c(CN)c1O,0.0000,5.1065,0.0000,18.9012,16.8208,0.0000,6.1968,6.9237,0.0000,4.9840,10.8402,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,32.6667
CCc1ccncc1,0.0000,0.0000,0.0000,0.0000,0.0000,6.4208,5.5635,0.0000,24.5264,11.9077,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.1667
n1ccc(-c2ccncc2)cc1,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.1269,24.7874,24.2655,9.9680,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,25.3333
NNC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9072,5.5635,0.0000,6.1968,18.3296,5.4258,4.9840,5.8427,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,27.8333
Nc1cccc2nc3c(cc12)cccc3,0.0000,0.0000,0.0000,0.0000,0.0000,27.4932,0.0000,0.0000,42.4646,11.0503,5.7337,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,31.3333
Oc1c2c(nccc2)ccc1,0.0000,5.1065,0.0000,5.7495,0.0000,10.9029,0.0000,18.3296,18.1991,4.9840,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,26.0000
Oc1cc2cccnc2cc1,0.0000,0.0000,0.0000,5.7495,0.0000,10.9029,0.0000,24.3959,12.1327,4.9840,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,26.0000
Oc1cnc2c(cccc2)c1,0.0000,0.0000,0.0000,5.7495,0.0000,10.9029,6.1968,6.0664,24.2655,4.9840,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,26.0000
Oc1cc2ncccc2cc1,0.0000,0.0000,0.0000,5.7495,0.0000,10.9029,0.0000,18.3296,18.1991,4.9840,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,26.0000
c1ccc(-c2cccnc2)nc1,0.0000,0.0000,0.0000,0.0000,0.0000,11.2574,0.0000,12.3937,36.5287,9.9680,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,25.3333
Cc1ccncc1C,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.1269,0.0000,18.4601,18.8315,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.3333
OCc1ccncc1,0.0000,0.0000,0.0000,6.6069,0.0000,5.5635,0.0000,24.5264,0.0000,4.9840,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,20.1667
Cc1cnc(C)cc1,0.0000,0.0000,0.0000,0.0000,0.0000,5.6939,5.5635,0.0000,26.1107,11.0503,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.3333
Cc1cncc(C)c1,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,11.1269,0.0000,26.2412,11.0503,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,16.3333
Cc1nc2ccccc2c(O)c1,0.0000,5.1065,0.0000,0.0000,5.7495,16.5969,0.0000,6.0664,31.1892,4.9840,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,27.6667
CCOC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9693,12.1703,0.0000,6.1968,25.2533,0.0000,4.9840,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,28.3333
Oc1ccnc(O)c1,0.0000,0.0000,0.0000,11.6295,0.0000,0.0000,18.3296,0.0000,0.0000,4.9840,10.2131,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,24.3333
Oc1ccncc1,0.0000,0.0000,0.0000,5.7495,0.0000,0.0000,24.5264,0.0000,0.0000,4.9840,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,18.6667
CC(=NNC(=O)c1ccncc1)C(O)=O,11.8765,9.5891,0.0000,5.7117,5.5635,0.0000,31.4502,0.0000,0.0000,15.5112,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,45.1667
Cc1ncc(C)c(C)c1,0.0000,0.0000,0.0000,0.0000,0.0000,5.6939,11.1269,0.0000,13.1206,24.8978,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,18.0000
CN(C)c1ccncc1,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,5.6874,12.3937,31.1280,4.9840,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,18.6667
CCc1nc(C)ccc1,0.0000,0.0000,0.0000,0.0000,0.0000,12.1147,5.6939,0.0000,25.1228,11.9077,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,17.8333
Cc1nc2c(c(C)c1)cccc2,0.0000,0.0000,0.0000,0.0000,0.0000,11.2106,10.9497,0.0000,19.0565,30.1068,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,23.6667
NC(=O)c1ncccc1,5.9072,4.7945,0.0000,0.0000,5.6939,0.0000,6.1968,18.1991,0.0000,4.9840,5.7337,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,25.3333
Cc1nc(C)c(C)cc1,0.0000,0.0000,0.0000,0.0000,0.0000,11.3879,5.5635,0.0000,19.9138,17.9741,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,18.0000
Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C,0.0000,0.0000,0.0000,0.0000,0.0000,11.0334,33.0263,0.0000,12.3937,49.7956,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,35.3333
OC(=O)c1nc(Cl)ccc1Cl,5.9693,4.7945,0.0000,15.8697,0.0000,0.0000,12.1327,0.0000,0.0000,4.9840,28.3084,0.0000,10.9170,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,23.9719
O=C(Nc1ccccc1)c1cnccc1,0.0000,4.7945,0.0000,5.9072,5.5635,5.6874,6.1968,18.3296,30.3318,10.3008,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,35.5000
Nc1c(Cl)c(Cl)nc(C(O)=O)c1Cl,11.6632,4.7945,0.0000,20.8858,0.0000,0.0000,0.0000,0.0000,0.0000,4.9840,45.6430,0.0000,16.6069,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,25.7264
Clc1nc(C(Cl)(Cl)Cl)ccc1,3.7925,0.0000,0.0000,0.0000,10.8470,0.0000,0.0000,18.1991,0.0000,4.9840,46.4038,0.0000,22.1846,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,-1.4951,9.3383
[K+].Nc1c(Cl)c(Cl)nc(C([O-])=O)c1Cl,11.6632,9.9011,0.0000,72.2703,0.0000,0.0000,0.0000,0.0000,0.0000,4.9840,40.5365,0.0000,16.5188,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,26.8146
Cc1nc(C)c(C(O)=O)cc1C(O)=O,11.9386,9.5891,0.0000,11.1269,11.3879,6.0664,13.8475,0.0000,0.0000,4.9840,10.2131,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,45.0000
Cc1nc(C)c(Cl)c(O)c1Cl,0.0000,5.1065,0.0000,15.7948,11.3879,0.0000,0.0000,13.8475,0.0000,4.9840,23.2019,0.0000,11.3159,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,18.2396
Cc1ccnc2c1ccc1c(C)ccnc12,0.0000,0.0000,0.0000,0.0000,0.0000,11.0334,21.8994,0.0000,24.5264,35.9482,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,32.0000
CCCCCCCCCCCCOC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9693,12.1703,12.8416,51.3666,24.5264,0.0000,11.9077,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,43.3333
NCc1ncccc1,0.0000,0.0000,0.0000,0.0000,6.5448,5.6939,0.0000,6.1968,18.1991,4.9840,5.7337,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,18.1667
NCc1ccncc1,0.0000,0.0000,0.0000,0.0000,6.5448,5.5635,0.0000,12.3937,12.1327,4.9840,5.7337,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,18.1667
[O-][N+](=O)c1cc2cccnc2c2c1cccn2,4.9233,10.1143,0.0000,5.6874,16.4196,5.3862,6.0664,36.6592,0.0000,9.9680,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,44.3333
OC(=O)c1c(Nc2cc(C(F)(F)F)ccc2)nccc1,17.7091,17.9658,0.0000,17.0687,0.0000,12.1327,30.4623,0.0000,0.0000,10.3008,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,37.7300,28.3534
[O-][N+](=O)Cc1nc2c(cccc2)cc1,0.0000,10.1143,0.0000,11.4681,5.6939,10.9029,0.0000,6.0664,30.3318,4.9840,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,37.5000
CCCCCCCCCCOC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9693,12.1703,12.8416,44.7218,18.3296,0.0000,11.9077,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,40.3333
OC(=O)c1ccc(NC(=O)c2cccnc2)cc1,5.9693,9.5891,0.0000,11.4706,11.2508,0.0000,30.4623,18.3296,0.0000,10.3008,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,49.8333
CCCCOC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9693,12.1703,12.8416,6.1968,18.3296,0.0000,11.9077,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,31.3333
OC(=O)c1c2c(nccc2)ccc1,5.9693,4.7945,0.0000,0.0000,16.4664,0.0000,0.0000,36.5287,0.0000,4.9840,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,34.6667
Oc1cc2ccccc2nc1C1C(=O)c2ccccc2C1=O,5.9179,14.6956,0.0000,23.0099,16.6436,5.3862,0.0000,36.3982,18.1991,4.9840,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,55.6667
CCCOC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9693,12.1703,6.4208,6.1968,18.3296,6.9237,4.9840,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,29.8333
c1ccc2c(c1)C(=O)C(c1nc3c(cccc3)cc1)C2=O,5.9179,9.5891,0.0000,11.5665,16.8208,10.9029,0.0000,30.3318,30.3318,4.9840,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,50.0000
OC(=O)c1cc2cccnc2cc1,5.9693,4.7945,0.0000,0.0000,5.5635,10.9029,0.0000,30.4623,6.0664,4.9840,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,34.6667
O=C(NC1CCCCC1)c1cccnc1,0.0000,4.7945,0.0000,5.9072,11.6053,12.8416,19.2625,24.5264,0.0000,10.3008,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,32.6667
O=C(Nc1ccccn1)c1cccnc1,0.0000,4.7945,0.0000,5.9072,11.3813,0.0000,6.1968,36.6592,6.0664,15.2847,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,36.5000
O=c1c2ncccc2[nH]cc1,0.0000,4.7945,0.0000,5.4288,5.5167,5.5167,6.0664,18.4601,6.0664,9.9680,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,27.5000
Oc1c2c(cccn2)cnc1,0.0000,5.1065,0.0000,5.7495,5.5167,5.3862,6.1968,12.3937,12.1327,9.9680,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,27.0000
CC(=O)Nc1ccc(S(Nc2ncccc2)(=O)=O)cc1,10.0233,13.2123,0.0000,16.6205,5.6874,0.0000,37.3860,18.1991,0.0000,15.0229,0.0000,0.0000,-3.6838,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,24.1932,34.0739
COc1cc(NC(=O)c2cccnc2)c2c(cccn2)c1,0.0000,4.7945,0.0000,5.9072,17.0003,10.9029,6.1968,37.7026,18.1991,15.2847,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,49.0000
CCCCCCOC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9693,12.1703,12.8416,19.0385,18.3296,0.0000,11.9077,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,34.3333
c1ccc(NC(NC(c2cnccc2)=O)=O)cc1,11.9383,9.5891,0.0000,0.0000,11.2508,0.0000,6.1968,42.5950,6.0664,15.6176,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,46.6667
Oc1c2ncccc2ncn1,0.0000,0.0000,0.0000,5.8800,11.0334,0.0000,6.3273,18.3296,0.0000,14.9519,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,28.0000
Cc1ccc2c([N+]([O-])=O)ccc(O)c2n1,4.9233,15.2208,0.0000,16.9536,11.0802,0.0000,12.1327,19.0565,0.0000,4.9840,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,43.3333
CCCCCOC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9693,12.1703,19.2625,6.1968,18.3296,0.0000,11.9077,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,32.8333
SC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.1153,5.5635,0.0000,6.1968,18.3296,0.0000,17.6128,0.0000,0.0000,3.6087,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,20.9469
OC(=O)COc1nc(Cl)c(Cl)cc1Cl,12.5762,4.7945,0.0000,21.0784,0.0000,0.0000,6.0664,0.0000,0.0000,4.9840,44.6462,0.0000,16.8313,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,26.8354
O=c1[nH]ccc2cccnc21,0.0000,4.7945,0.0000,5.5593,5.5167,5.3862,0.0000,12.3937,18.1991,9.9680,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,27.5000
Clc1nccc(NC(=O)Nc2ccccc2)c1,0.0000,4.7945,0.0000,6.0311,10.8405,5.6874,6.1968,24.2655,18.1991,15.6176,11.6009,0.0000,5.7057,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,36.0721
Nc1c(Cl)c(F)nc(OCC(O)=O)c1Cl,29.4265,9.1850,0.0000,10.7100,0.0000,0.0000,0.0000,0.0000,0.0000,9.7208,34.0421,0.0000,10.9962,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,12.9354,27.2907
CCCCCCCCOC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9693,12.1703,12.8416,31.8801,18.3296,0.0000,11.9077,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,37.3333
CCCCCCNC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9072,5.5635,12.9656,19.2625,24.5264,0.0000,17.2245,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,33.3333
CC(C)C1(C)N=C(c2ncccc2C(O)=O)NC1=O,11.5082,9.5891,0.0000,28.9181,0.0000,0.0000,18.3296,6.9237,13.8475,15.2932,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,51.4167
CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(O)=O)c1,11.5082,14.6956,0.0000,28.9181,6.4208,5.5635,0.0000,19.1869,20.7712,15.2932,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,54.5833
CCCCCCCCNC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9072,5.5635,12.9656,32.1041,24.5264,0.0000,17.2245,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,36.3333
CCCCCCCCCNC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9072,5.5635,12.9656,38.5249,24.5264,0.0000,17.2245,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,37.8333
CCCCCCCCCCNC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9072,5.5635,12.9656,44.9458,24.5264,0.0000,17.2245,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,39.3333
CCCCCCCCCCCNC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9072,5.5635,12.9656,51.3666,24.5264,0.0000,17.2245,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,40.8333
CCCCCCCCCCCCNC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9072,5.5635,12.9656,57.7874,24.5264,0.0000,17.2245,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,42.3333
ON=C1c2cccnc2C(=NO)C=C1,0.0000,0.0000,0.0000,0.0000,22.6807,0.0000,6.0760,24.4056,0.0000,15.2954,10.4145,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,37.6667
[O-][N+](=O)c1c2cccnc2c(C(O)=O)cc1,10.8926,14.9089,0.0000,22.1538,0.0000,0.0000,30.4623,0.0000,0.0000,4.9840,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,50.3333
OC(=O)c1c(Cl)ccc2cc(Cl)cnc21,5.9693,4.7945,0.0000,10.5861,15.9256,0.0000,12.2632,12.1327,0.0000,4.9840,28.3084,0.0000,11.5316,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,30.6906
CON=C(Cc1cnccc1)c1c(Cl)cc(Cl)cc1,0.0000,0.0000,0.0000,0.0000,16.4661,16.8386,7.1098,24.5264,18.1991,10.1397,28.0395,0.0000,12.0831,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,31.4725
Cc1cnc2c(c1)ccc(Cl)c2C(O)=O,5.9693,4.7945,0.0000,10.5861,5.5167,10.9497,0.0000,18.3296,12.9901,4.9840,16.7075,0.0000,5.8172,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,34.2939
CCCCCCCCCOC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9693,12.1703,12.8416,38.3010,18.3296,0.0000,11.9077,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,38.8333
Oc1c2cnn(COC(=O)c3cccnc3)c2ncn1,5.9693,9.9011,0.0000,12.6108,16.5969,0.0000,23.4028,18.3296,0.0000,20.0506,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,1.3522,50.9811
CC(CCC(O)=O)=NNC(c1ccncc1)=O,5.9693,9.5891,0.0000,12.3280,17.6960,0.0000,12.3937,19.0565,0.0000,15.5112,5.1065,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,48.1667
CCCCCCCOC(=O)c1cccnc1,0.0000,4.7945,0.0000,5.9693,12.1703,12.8416,25.4593,18.3296,0.0000,11.9077,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,35.8333
CCOc1c2ncccc2c(NC(=O)C)cc1,0.0000,4.7945,0.0000,5.9072,6.6069,22.3398,6.9237,6.1968,31.1892,10.3008,4.7369,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,39.8333
CC(C)C1(C)N=C(c2ncc(C)cc2C(O)=O)NC1=O,11.5082,14.6956,0.0000,28.9181,0.0000,5.5635,6.0664,20.0443,13.8475,15.2932,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,53.0833
Cc1cc2c(nc1C)c(O)ccc2,0.0000,5.1065,0.0000,5.7495,5.5167,16.6436,0.0000,6.0664,32.0466,4.9840,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,29.3333
CCN(C(NC)=C[N+]([O-])=O)Cc1cnc(Cl)cc1,4.9233,10.1143,0.0000,0.0000,24.0636,11.7634,0.0000,19.3109,17.8900,10.3008,11.6009,0.0000,5.7030,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,41.9081
CC1=NNC(=O)N(N=Cc2cccnc2)C1,0.0000,4.7945,0.0000,6.0311,6.5448,11.2751,5.0089,18.6083,19.0565,20.6126,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,39.0000
CN(Cc1cnc(Cl)cc1)C(C)=NC#N,0.0000,0.0000,0.0000,0.0000,17.5335,5.5635,0.0000,25.3801,18.0139,9.9764,16.8628,0.0000,5.6690,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,31.4421
[O-][N+](=O)N=C1NCCN1Cc1cnc(Cl)cc1,5.0323,10.1143,0.0000,5.9596,24.7874,5.5635,0.0000,17.1631,6.0664,15.4022,11.6009,0.0000,5.6757,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,0.0000,40.4354