input
stringlengths
7
3.57k
mc_labels
sequence
C[C@H]1CCCN6C1.c16cc4ncn1.c14cnc(N)nc15.C5(F)(F)F
[ 338.146679204, 0.4666666666666667, 6, 2, 3, 9, 24, 2, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC6(C)C.c16nc2ncnc4c2[nH]1.c14cnc(N)nc15.C5(F)(F)F
[ 337.126278108, 0.35714285714285715, 7, 3, 3, 10, 24, 1, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CN(OC)C5=O.c15c3cccc1F.c13cnc(N)nc14.C4(F)(F)F
[ 344.089638504, 0.21428571428571427, 6, 2, 2, 10, 24, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC3.O53.C5(=O)CC4.c14cccnc17.c17cnc(N)nc16.C6(F)(F)F
[ 340.11471038, 0.3333333333333333, 6, 2, 2, 9, 24, 5, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC1CCN6CC1.c16cncc4n1.c14cnc(N)nc15.C5(F)(F)F
[ 338.146679204, 0.4666666666666667, 6, 2, 3, 9, 24, 2, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC7=O.O76.[C@@H]16Cc2ccc5cc2C1.c15cnc(N)nc14.C4(F)(F)F
[ 337.103811348, 0.3125, 5, 2, 3, 8, 24, 2, 0, 1, 0, 1, 1, 1, 2, 0, 0, 0 ]
CC7=O.O76.[C@H]16Cc2ccc5cc2C1.c15cnc(N)nc14.C4(F)(F)F
[ 337.103811348, 0.3125, 5, 2, 3, 8, 24, 2, 0, 1, 0, 1, 1, 1, 2, 0, 0, 0 ]
Cc1nc5cc4n1.c14cnc(N)nc16.C6(F)(F)F.c15ccccn1
[ 332.099729012, 0.13333333333333333, 6, 2, 3, 9, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
Cc1cc5nc4n1.c14ccncc1.c15cnc(N)nc16.C6(F)(F)F
[ 332.099729012, 0.13333333333333333, 6, 2, 3, 9, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
c1nc(N)nc5c14.C5(F)(F)F.c14cncc6n1.N16CCCCCC1
[ 338.146679204, 0.4666666666666667, 6, 2, 3, 9, 24, 2, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO6.C6(=O)CC3.c13ccccc14.c14cnc(N)nc15.C5(F)(F)F
[ 325.103811348, 0.26666666666666666, 5, 2, 2, 8, 23, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
c1cc5ccc14.c14cnc(N)nc16.C6(F)(F)F.N15CSCC1=O
[ 340.060566632, 0.21428571428571427, 5, 2, 3, 9, 23, 2, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO3.c13ccc6c(F)c17.c17cnc(N)nc14.C4(F)(F)F.C56=O.O5C
[ 345.07365409199997, 0.21428571428571427, 6, 2, 2, 10, 24, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CO6.C65=O.c15c(F)ccc4c1F.c14cnc(N)nc13.C3(F)(F)F
[ 333.053667596, 0.15384615384615385, 5, 2, 2, 10, 23, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC(C)S(=O)(=O)c1cccc3c1.c13cnc(N)nc14.C4(F)(F)F
[ 345.07588234800005, 0.2857142857142857, 5, 2, 2, 9, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
c1cc5c(F)cc14.c14cnc(N)nc16.C6(F)(F)F.C15OCCO1
[ 329.078739472, 0.2857142857142857, 5, 2, 3, 9, 23, 2, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC1(C)CC(=O)Nc2nc4ccc21.c14cnc(N)nc15.C5(F)(F)F
[ 337.11504472800004, 0.3333333333333333, 6, 3, 3, 9, 24, 1, 0, 0, 1, 1, 0, 2, 2, 0, 0, 0 ]
CN6C.c16ncc2cc4ccc2n1.c14cnc(N)nc15.C5(F)(F)F
[ 334.115379076, 0.2, 6, 2, 3, 9, 24, 2, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CO3.c13cc7ccc16.C56=O.O5C.c17cnc(N)nc14.C4(F)(F)F
[ 327.08307590400005, 0.21428571428571427, 6, 2, 2, 9, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
c1cc(F)c(F)c2ncnc4c12.c14cnc(N)nc15.C5(F)(F)F
[ 327.054336292, 0.07692307692307693, 5, 2, 3, 10, 23, 1, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CO3.c13cc(F)c6cc17.c17cnc(N)nc14.C4(F)(F)F.C56=O.O5C
[ 345.07365409199997, 0.21428571428571427, 6, 2, 2, 10, 24, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1cc(F)c5cc14.c14cnc(N)nc13.C3(F)(F)F.C65=O.O6C
[ 329.078739472, 0.21428571428571427, 5, 2, 2, 9, 23, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CO6.C65=O.c15cc4c(F)cc1F.c14cnc(N)nc13.C3(F)(F)F
[ 333.053667596, 0.15384615384615385, 5, 2, 2, 10, 23, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CO5.c15cc7cc6c13.O3C.O6C.c17cnc(N)nc14.C4(F)(F)F
[ 329.09872596800005, 0.2857142857142857, 6, 2, 2, 9, 23, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CO6.C65=O.c15c(F)cc4cc1F.c14cnc(N)nc13.C3(F)(F)F
[ 333.053667596, 0.15384615384615385, 5, 2, 2, 10, 23, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC3.O53.C5(=O)C4.c14ccc7cc1.c17cnc(N)nc16.C6(F)(F)F
[ 325.103811348, 0.26666666666666666, 5, 2, 2, 8, 23, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CCS(=O)(=O)c1ccc3cc1.c13cnc(N)nc14.C4(F)(F)F
[ 331.06023228400005, 0.23076923076923078, 5, 2, 2, 9, 22, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1c3ccc7c16.C56=O.O5C.c17cnc(N)nc14.C4(F)(F)F.O3C
[ 341.098725968, 0.26666666666666666, 6, 2, 2, 9, 24, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC(C)S(=O)(=O)c1ccccc13.c13cnc(N)nc14.C4(F)(F)F
[ 345.07588234800005, 0.2857142857142857, 5, 2, 2, 9, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
c1cc6cc5c1.C76=O.N17CCCC1.c15cnc(N)nc14.C4(F)(F)F
[ 336.11979576000004, 0.3125, 5, 2, 3, 8, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1cc4c(F)cc16.N16CCOCC1.c14cnc(N)nc15.C5(F)(F)F
[ 342.110373948, 0.3333333333333333, 5, 2, 3, 9, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
Cc1cc3c6cc17.c17cnc(N)nc14.C4(F)(F)F.C56=O.O5C.O3C
[ 341.09872596799994, 0.26666666666666666, 6, 2, 2, 9, 24, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC5.[NH+]536.C3C.C68.c18cncc7c1.c17cnc(N)nc14.C4(F)(F)F
[ 326.15870668809004, 0.4, 5, 3, 2, 8, 23, 5, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cc1c4ccc5c1F.C65=O.O6C.c14cnc(N)nc13.C3(F)(F)F
[ 329.07873947200005, 0.21428571428571427, 5, 2, 2, 9, 23, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
c1cc2c(cc14SCC(=O)N2.c14cnc(N)nc15.C5(F)(F)F
[ 326.044916568, 0.15384615384615385, 5, 3, 3, 9, 22, 1, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
c1cc2c(cc15C(=O)N6C2.c15cnc(N)nc17.C7(F)(F)F.C16CC1
[ 334.10414569600005, 0.3125, 5, 2, 4, 8, 24, 2, 0, 1, 1, 2, 1, 1, 2, 1, 0, 1 ]
CO5.c15cc7c6cc13.O3C.O6C.c17cnc(N)nc14.C4(F)(F)F
[ 329.09872596800005, 0.2857142857142857, 6, 2, 2, 9, 23, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
c1ccc4cc1.C74.n17cc5ccc1=O.c15cnc(N)nc16.C6(F)(F)F
[ 346.10414569600005, 0.11764705882352941, 5, 2, 3, 8, 25, 3, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC3.O53.C56=O.c16cnc(C)c7c1.c17cnc(N)nc14.C4(F)(F)F
[ 326.099060316, 0.2857142857142857, 6, 2, 2, 9, 23, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
c1cc5c2c(c1)C(=O)N6C2.C16CC1.c15cnc(N)nc17.C7(F)(F)F
[ 334.10414569600005, 0.3125, 5, 2, 4, 8, 24, 2, 0, 1, 1, 2, 1, 1, 2, 1, 0, 1 ]
CO6.C6(=O)CC3.c13cccc4c1.c14cnc(N)nc15.C5(F)(F)F
[ 325.103811348, 0.26666666666666666, 5, 2, 2, 8, 23, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1cc4ccc16.N16CCOCC1.c14cnc(N)nc15.C5(F)(F)F
[ 338.13544582400004, 0.375, 5, 2, 3, 8, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO7.C76=O.c16nc2c5cccc2o1.c15cnc(N)nc14.C4(F)(F)F
[ 338.06267480800005, 0.14285714285714285, 7, 2, 3, 10, 24, 2, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CO7.C76=O.c16cc5c2ocnc2c1.c15cnc(N)nc14.C4(F)(F)F
[ 338.06267480800005, 0.14285714285714285, 7, 2, 3, 10, 24, 2, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
C[NH+]3C.C34.c14cc7ccc15.O5C.c17cnc(N)nc16.C6(F)(F)F
[ 327.14272227609, 0.3333333333333333, 5, 3, 2, 8, 23, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CO3.c13cccc7c16.C56=O.O5C.c17cnc(N)nc14.C4(F)(F)F
[ 327.08307590400005, 0.21428571428571427, 6, 2, 2, 9, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
c1cc6c(F)cc14.c14cnc(N)nc15.C5(F)(F)F.N16CCOCC1
[ 342.11037394799996, 0.3333333333333333, 5, 2, 3, 9, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
Cc1cc(F)cc4c15.C65=O.O6C.c14cnc(N)nc13.C3(F)(F)F
[ 329.07873947200005, 0.21428571428571427, 5, 2, 2, 9, 23, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC3.O53.C56=O.c16ccc7c(C)n1.c17cnc(N)nc14.C4(F)(F)F
[ 326.099060316, 0.2857142857142857, 6, 2, 2, 9, 23, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC3.N536.C6C.C54=O.c14ccc7cn1.c17cnc(N)nc18.C8(F)(F)F
[ 339.13069479200004, 0.3333333333333333, 6, 2, 2, 9, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC15OCCO1.c15cccc4c1.c14cnc(N)nc16.C6(F)(F)F
[ 325.103811348, 0.3333333333333333, 5, 2, 3, 8, 23, 2, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO6.C64=O.C145CC1.c15ccc8cc1.c18cnc(N)nc17.C7(F)(F)F
[ 337.103811348, 0.3125, 5, 2, 3, 8, 24, 3, 0, 1, 0, 1, 1, 1, 2, 1, 0, 1 ]
c1cc2c(cc15CN6C2=O.c15cnc(N)nc17.C7(F)(F)F.C16CC1
[ 334.104145696, 0.3125, 5, 2, 4, 8, 24, 2, 0, 1, 1, 2, 1, 1, 2, 1, 0, 1 ]
CC3.N536.C6C.C54=O.c14cncc7c1.c17cnc(N)nc18.C8(F)(F)F
[ 339.13069479200004, 0.3333333333333333, 6, 2, 2, 9, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CO6.C65=O.c15c4cc(F)cc1F.c14cnc(N)nc13.C3(F)(F)F
[ 333.053667596, 0.15384615384615385, 5, 2, 2, 10, 23, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CO7.C76=O.c16nc2ccc5cc2o1.c15cnc(N)nc14.C4(F)(F)F
[ 338.06267480800005, 0.14285714285714285, 7, 2, 3, 10, 24, 2, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CO3.c13cc(F)c7cc16.C56=O.O5C.c17cnc(N)nc14.C4(F)(F)F
[ 345.0736540920001, 0.21428571428571427, 6, 2, 2, 10, 24, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CO3.c13ccc7cc16.C56=O.O5C.c17cnc(N)nc14.C4(F)(F)F
[ 327.08307590400005, 0.21428571428571427, 6, 2, 2, 9, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CO7.C76=O.c16nc2cc5ccc2o1.c15cnc(N)nc14.C4(F)(F)F
[ 338.06267480800005, 0.14285714285714285, 7, 2, 3, 10, 24, 2, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CO6.C65=O.c15cc(F)c4cc1F.c14cnc(N)nc13.C3(F)(F)F
[ 333.053667596, 0.15384615384615385, 5, 2, 2, 10, 23, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
C[NH+]7C.C74.c14c[nH]c2nccc5c12.c15cnc(N)nc16.C6(F)(F)F
[ 337.13830559209003, 0.26666666666666666, 6, 4, 3, 9, 24, 3, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CO3.c13ccc6cc17.c17cnc(N)nc14.C4(F)(F)F.C56=O.O5C
[ 327.08307590399994, 0.21428571428571427, 6, 2, 2, 9, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CO3.c13cc6cc7c1.C56=O.O5C.c17cnc(N)nc14.C4(F)(F)F
[ 327.08307590400005, 0.21428571428571427, 6, 2, 2, 9, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
c1cnccc15.C65.O64.c14ncc8cn1.c18cnc(N)nc17.C7(F)(F)F
[ 348.09464363200004, 0.13333333333333333, 7, 2, 3, 10, 25, 4, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC3.O53.C56=O.c16ncc7cc1C.c17cnc(N)nc14.C4(F)(F)F
[ 326.099060316, 0.2857142857142857, 6, 2, 2, 9, 23, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
c1c6cc(F)cc14.N16CCOCC1.c14cnc(N)nc15.C5(F)(F)F
[ 342.110373948, 0.3333333333333333, 5, 2, 3, 9, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO6.C65=O.c15cc4c(F)c(F)c1.c14cnc(N)nc13.C3(F)(F)F
[ 333.053667596, 0.15384615384615385, 5, 2, 2, 10, 23, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC1(C)CNC(=O)c2cc4ccc21.c14cnc(N)nc15.C5(F)(F)F
[ 336.11979576000004, 0.3125, 5, 3, 3, 8, 24, 1, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CC(C)S(=O)(=O)c1ccc3cc1.c13cnc(N)nc14.C4(F)(F)F
[ 345.07588234800005, 0.2857142857142857, 5, 2, 2, 9, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
c1cc(F)c4cc15.C15OCCO1.c14cnc(N)nc16.C6(F)(F)F
[ 329.07873947200005, 0.2857142857142857, 5, 2, 3, 9, 23, 2, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC3(C)C6=O.c13ccnc4c1.c14cnc(N)nc15.C5(F)(F)F.O6C
[ 340.11471037999996, 0.3333333333333333, 6, 2, 2, 9, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
c1nc(N)nc7c18.C7(F)(F)F.c18cnc4cn1.O64.C65.C15CCC1
[ 325.115044728, 0.42857142857142855, 6, 2, 3, 9, 23, 4, 0, 1, 0, 1, 0, 2, 2, 1, 0, 1 ]
CN3C.c13ccc6cc17.c17cnc(N)nc14.C4(F)(F)F.C56=O.O5C
[ 340.11471037999996, 0.26666666666666666, 6, 2, 2, 9, 24, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1cc3c7cc16.C56=O.O5C.c17cnc(N)nc14.C4(F)(F)F.O3C
[ 341.098725968, 0.26666666666666666, 6, 2, 2, 9, 24, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC6C.O65.c15ccc4c(F)c1.c14ccc2c(c1)S(=O)(=O)NC2=O
[ 335.06275714799995, 0.1875, 5, 1, 3, 7, 23, 3, 0, 0, 1, 1, 2, 0, 2, 0, 0, 0 ]
CC5=O.N56.c16cc7ccc13.O3C.c17cnc(N)nc14.C4(F)(F)F
[ 326.099060316, 0.21428571428571427, 6, 3, 2, 9, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1c5cc(F)cc14.C65=O.O6C.c14cnc(N)nc13.C3(F)(F)F
[ 329.07873947200005, 0.21428571428571427, 5, 2, 2, 9, 23, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
COCO6.c16ccc5cc14.c14cnc(N)nc13.C3(F)(F)F.O5C
[ 329.098725968, 0.2857142857142857, 6, 2, 2, 9, 23, 5, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
c1cc6ccc15.c15cnc(N)nc14.C4(F)(F)F.C76=O.N17CCCC1
[ 336.11979576000004, 0.3125, 5, 2, 3, 8, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CCS(=O)(=O)c1ccc(F)c3c1.c13cnc(N)nc14.C4(F)(F)F
[ 349.0508104720001, 0.23076923076923078, 5, 2, 2, 10, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1c4cc5cc1F.C65=O.O6C.c14cnc(N)nc13.C3(F)(F)F
[ 329.07873947200005, 0.21428571428571427, 5, 2, 2, 9, 23, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1cc4cc(F)c15.C65=O.O6C.c14cnc(N)nc13.C3(F)(F)F
[ 329.07873947200005, 0.21428571428571427, 5, 2, 2, 9, 23, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC3.O53.C5(=O)C6.O64.c14ccccc17.c17cnc(N)nc18.C8(F)(F)F
[ 341.09872596800005, 0.26666666666666666, 6, 2, 2, 9, 24, 5, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC1(C)CNC(=O)c2ccc4cc21.c14cnc(N)nc15.C5(F)(F)F
[ 336.11979576000004, 0.3125, 5, 3, 3, 8, 24, 1, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CC3.O53.C54=O.c14ccc6cc17.c17cnc(N)nc18.C8(F)(F)F.O6C
[ 341.098725968, 0.26666666666666666, 6, 2, 2, 9, 24, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC1(C)NC(=O)Cc2ccc4cc21.c14cnc(N)nc15.C5(F)(F)F
[ 336.11979576000004, 0.3125, 5, 3, 3, 8, 24, 1, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CO6.C6(=O)C3.c13ccc4cc1F.c14cnc(N)nc15.C5(F)(F)F
[ 329.07873947200005, 0.21428571428571427, 5, 2, 2, 9, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC1(C)Cc2cc4ccc2C(=O)N1.c14cnc(N)nc15.C5(F)(F)F
[ 336.11979576000004, 0.3125, 5, 3, 3, 8, 24, 1, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
C[NH+]6C.C6C5.O53.c13ccc7cc1F.c17cnc(N)nc14.C4(F)(F)F
[ 345.13330046409004, 0.3333333333333333, 5, 3, 2, 9, 24, 5, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
c1ccnc7c1.C67.O64.c14ncc8cn1.c18cnc(N)nc15.C5(F)(F)F
[ 348.09464363200004, 0.13333333333333333, 7, 2, 3, 10, 25, 4, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC1(C)C(=O)NCc2cc4ccc21.c14cnc(N)nc15.C5(F)(F)F
[ 336.11979576000004, 0.3125, 5, 3, 3, 8, 24, 1, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CC1(C)CNC(=O)c2cccc4c21.c14cnc(N)nc15.C5(F)(F)F
[ 336.11979576000004, 0.3125, 5, 3, 3, 8, 24, 1, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CO3.c13ccc7c(F)c16.C56=O.O5C.c17cnc(N)nc14.C4(F)(F)F
[ 345.0736540920001, 0.21428571428571427, 6, 2, 2, 10, 24, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC1(C)NC(=O)Cc2cc4ccc21.c14cnc(N)nc15.C5(F)(F)F
[ 336.11979576000004, 0.3125, 5, 3, 3, 8, 24, 1, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
c1cc5c2c(c1)C1(CC2)OCCO1.c15cnc(N)nc16.C6(F)(F)F
[ 337.103811348, 0.375, 5, 2, 4, 8, 24, 1, 0, 1, 1, 2, 1, 1, 2, 0, 1, 1 ]
c1cc2c(cc15C1(CC2)OCCO1.c15cnc(N)nc16.C6(F)(F)F
[ 337.10381134799997, 0.375, 5, 2, 4, 8, 24, 1, 0, 1, 1, 2, 1, 1, 2, 0, 1, 1 ]
CO6.C65=O.c15c(F)ccc(F)c14.c14cnc(N)nc13.C3(F)(F)F
[ 333.053667596, 0.15384615384615385, 5, 2, 2, 10, 23, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CN6C.C65=O.c15ccc(F)c4c1.c14cnc(N)nc13.C3(F)(F)F
[ 328.094723884, 0.21428571428571427, 5, 2, 2, 9, 23, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC(C)(C)C6=O.N65.c15cnc4cn1.c14cnc(N)nc13.C3(F)(F)F
[ 340.12594376000004, 0.35714285714285715, 7, 3, 2, 10, 24, 2, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC1(C)Cc2cccc4c2C(=O)N1.c14cnc(N)nc15.C5(F)(F)F
[ 336.11979576000004, 0.3125, 5, 3, 3, 8, 24, 1, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]