input
stringlengths
7
3.57k
mc_labels
sequence
CNC(=S)N5.c15ccc3nc1.c13cnc(N)cc14.C4(F)(F)F
[ 327.07655104400004, 0.15384615384615385, 5, 4, 2, 9, 22, 2, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cc1cc4nc5n1.c15ncccn1.c14cnc(N)cc16.C6(F)(F)F
[ 332.099729012, 0.13333333333333333, 6, 2, 3, 9, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC3.O53.C56=O.c16c7nnc(C)c1C.c17cnc(N)cc14.C4(F)(F)F
[ 340.11471038, 0.3333333333333333, 6, 2, 2, 9, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
c1c(N)ncc5c17.c15cncc6n1.[C@@H]16C[NH+]2CCC1CC2.C7(F)(F)F
[ 350.15870668809004, 0.47058823529411764, 5, 3, 5, 8, 25, 2, 0, 0, 3, 3, 0, 2, 2, 0, 3, 3 ]
c1cc2c6nnn2cc15.c15cnc(N)cc17.C7(F)(F)F.[C@H]16CCC[NH2+]1
[ 349.13830559209003, 0.3125, 6, 4, 4, 9, 25, 2, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
c1cc2c6nnn2cc15.c15cnc(N)cc17.C7(F)(F)F.[C@@H]16CCC[NH2+]1
[ 349.13830559209003, 0.3125, 6, 4, 4, 9, 25, 2, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
c1c(N)ncc5c17.c15cncc6n1.[C@H]16C[NH+]2CCC1CC2.C7(F)(F)F
[ 350.15870668809004, 0.47058823529411764, 5, 3, 5, 8, 25, 2, 0, 0, 3, 3, 0, 2, 2, 0, 3, 3 ]
Cc1ccc6cc15.c15ccc2c(c1)N1C(=[NH+]NC(=O)[C@@H]1C)CO2.O6C
[ 338.14991792008993, 0.2631578947368421, 6, 2, 4, 6, 25, 2, 0, 0, 2, 2, 2, 0, 2, 0, 0, 0 ]
c1cc2c(cc14CS(=O)(=O)N2.c14cnc(N)cc15.C5(F)(F)F
[ 329.04458221999994, 0.15384615384615385, 5, 3, 3, 9, 22, 1, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CO7.C76=O.c16cc5c2nccn2c1.c15cnc(N)cc14.C4(F)(F)F
[ 336.083410252, 0.13333333333333333, 6, 2, 3, 9, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC3.O53.C5(=O)C6.c16ccc7cn1.c17cnc(N)cc14.C4(F)(F)F
[ 325.103811348, 0.26666666666666666, 5, 2, 2, 8, 23, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CO7.C76=O.c16cc5cn2ccnc12.c15cnc(N)cc14.C4(F)(F)F
[ 336.083410252, 0.13333333333333333, 6, 2, 3, 9, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CN(OC)C(=O)C5.c15ccc3cc1.c13cnc(N)cc14.C4(F)(F)F
[ 339.11946141199996, 0.25, 5, 2, 2, 8, 24, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1ccc5cc14.c14ccc(S(=O)(=O)[C@H]2CCNC2)cc1.O5C
[ 331.124214532, 0.3333333333333333, 4, 1, 3, 5, 23, 4, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
Cc1ccc5cc14.c14ccc(S(=O)(=O)[C@@H]2CCNC2)cc1.O5C
[ 331.124214532, 0.3333333333333333, 4, 1, 3, 5, 23, 4, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CC7.O57.C59=O.c19ncnc8c16.C38=O.O34.C4C.c16cc%10ccc1C.O%10C
[ 344.13722174, 0.3333333333333333, 7, 0, 2, 7, 25, 6, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1cc4cnc16.N16CCOCC1.c14cnc(N)cc15.C5(F)(F)F
[ 338.13544582400004, 0.375, 5, 2, 3, 8, 24, 2, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1cc5ccc14.c14cnc(N)cc16.C6(F)(F)F.N15C(=O)C=CC1=O
[ 333.07251121999997, 0.0625, 5, 2, 3, 8, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CO7.C76=O.c16cn2c5cccc2[nH+]1.c15cnc(N)cc14.C4(F)(F)F
[ 337.09068670409005, 0.13333333333333333, 6, 3, 3, 9, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
c1ccc5c4c1.c14cnc(N)cc16.C6(F)(F)F.N15C(=O)C=CC1=O
[ 333.07251121999997, 0.0625, 5, 2, 3, 8, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CN3C.c13ncc7cc16.c17cnc(N)cc14.C4(F)(F)F.C56=O.O5C
[ 340.11471037999996, 0.26666666666666666, 6, 2, 2, 9, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CO7.C76=O.c16cc5cc2c1OCO2.c15cnc(N)cc14.C4(F)(F)F
[ 340.06709149200003, 0.2, 6, 2, 3, 9, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
c1cc(C2=NNC(=O)CC2)ccc14.c14cnc(N)cc15.C5(F)(F)F
[ 334.104145696, 0.1875, 5, 3, 3, 8, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CC1(C)Oc2cc4cnc2NC1=O.c14cnc(N)cc15.C5(F)(F)F
[ 338.099060316, 0.26666666666666666, 6, 3, 3, 9, 24, 1, 0, 0, 1, 1, 0, 2, 2, 0, 0, 0 ]
CN5C.S5(=O)(=O)c1cccc3c1.c13cnc(N)cc14.C4(F)(F)F
[ 345.07588234800005, 0.21428571428571427, 5, 2, 2, 9, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CS6(=O)=O.N65.c15cccc4c1.c14cnc(N)cc13.C3(F)(F)F
[ 331.06023228400005, 0.15384615384615385, 5, 3, 2, 9, 22, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC3.O53.C5(=O)C6.c16ncccc17.c17cnc(N)cc14.C4(F)(F)F
[ 325.103811348, 0.26666666666666666, 5, 2, 2, 8, 23, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC3.O36.c16ncc7cc14.c17cnc(N)cc18.C8(F)(F)F.C54=O.O5C
[ 341.09872596799994, 0.26666666666666666, 6, 2, 2, 9, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC[C@H]5C.n15c(=O)[nH]c(C)c3c1=O.c13cnc(N)cc14.C4(F)(F)F
[ 342.130360444, 0.4, 6, 3, 2, 9, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC[C@@H]5C.n15c(=O)[nH]c(C)c3c1=O.c13cnc(N)cc14.C4(F)(F)F
[ 342.130360444, 0.4, 6, 3, 2, 9, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CO3.c13ccc7nc16.C56=O.O5C.c17cnc(N)cc14.C4(F)(F)F
[ 327.08307590400005, 0.21428571428571427, 6, 2, 2, 9, 23, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC3.O53.C5(=O)C6.c16ccncc17.c17cnc(N)cc14.C4(F)(F)F
[ 325.103811348, 0.26666666666666666, 5, 2, 2, 8, 23, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CO3.c13ncc6cc17.C56=O.O5C.c17cnc(N)cc14.C4(F)(F)F
[ 327.08307590400005, 0.21428571428571427, 6, 2, 2, 9, 23, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
c1cc6ncc15.c15cnc(N)cc14.C4(F)(F)F.C76=O.N17CCCC1
[ 336.11979576000004, 0.3125, 5, 2, 3, 8, 24, 2, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO3.c13nc6ccc17.C56=O.O5C.c17cnc(N)cc14.C4(F)(F)F
[ 327.08307590400005, 0.21428571428571427, 6, 2, 2, 9, 23, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC15OCCO1.c15cccc4n1.c14cnc(N)cc16.C6(F)(F)F
[ 325.103811348, 0.3333333333333333, 5, 2, 3, 8, 23, 2, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cc1cc6ncc14.c14cnc(N)cc15.C5(F)(F)F.N16CCOCC1
[ 338.135445824, 0.375, 5, 2, 3, 8, 24, 2, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO7.C76=O.c16cn2ccc5cc2[nH+]1.c15cnc(N)cc14.C4(F)(F)F
[ 337.09068670409005, 0.13333333333333333, 6, 3, 3, 9, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CO7.c17ccc4cc15.c15cnc(N)cc16.C6(F)(F)F.c14nn[n-]n1
[ 335.08736717991013, 0.14285714285714285, 7, 2, 3, 10, 24, 3, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC3.O53.C5(=O)C6.c16cccc7n1.c17cnc(N)cc14.C4(F)(F)F
[ 325.103811348, 0.26666666666666666, 5, 2, 2, 8, 23, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
c1cc5ccc14.c14cnc(N)cc16.C6(F)(F)F.C15CC(=O)NC(=O)C1
[ 349.10381134799997, 0.23529411764705882, 5, 3, 3, 8, 25, 2, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CS6(=O)=O.N65.c15ccccc14.c14cnc(N)cc13.C3(F)(F)F
[ 331.06023228400005, 0.15384615384615385, 5, 3, 2, 9, 22, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CN(OC)C5=O.c15ccccc13.c13cnc(N)cc14.C4(F)(F)F
[ 325.10381134799997, 0.2, 5, 2, 2, 8, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CO3.c13cc6c7cn1.c17cnc(N)cc14.C4(F)(F)F.C56=O.O5C
[ 327.08307590399994, 0.21428571428571427, 6, 2, 2, 9, 23, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CO3.c13ccc6nc17.c17cnc(N)cc14.C4(F)(F)F.C56=O.O5C
[ 327.08307590399994, 0.21428571428571427, 6, 2, 2, 9, 23, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CO7.C7(=O)[C@@H]6[NH3+].c16ccc5cc1.c15cnc(N)cc14.C4(F)(F)F
[ 326.1110878000901, 0.2, 5, 5, 2, 8, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CO7.C7(=O)[C@H]6[NH3+].c16ccc5cc1.c15cnc(N)cc14.C4(F)(F)F
[ 326.1110878000901, 0.2, 5, 5, 2, 8, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
c1cc2ncc6cc2cc14.c14cnc(N)cc15.C5(F)(F)F.C6(N)=O
[ 332.08849563200005, 0.0625, 5, 4, 3, 8, 24, 2, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
c1cc5ccc16.C76.N17CC[NH2+]CC1.c15cnc(N)cc14.C4(F)(F)F
[ 337.16345772009, 0.35294117647058826, 4, 4, 3, 7, 24, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1c6cncc15.C76=O.N17CCCC1.c15cnc(N)cc14.C4(F)(F)F
[ 336.11979576000004, 0.3125, 5, 2, 3, 8, 24, 2, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO5.C53=O.c13nc4ncc17.S4C.c17cnc(N)cc16.C6(F)(F)F
[ 344.05548125200005, 0.23076923076923078, 6, 2, 2, 10, 23, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CO3.c13ccc7c6n1.C56=O.O5C.c17cnc(N)cc14.C4(F)(F)F
[ 327.08307590400005, 0.21428571428571427, 6, 2, 2, 9, 23, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CO3.c13ncc7cc16.c17cnc(N)cc14.C4(F)(F)F.C56=O.O5C
[ 327.08307590399994, 0.21428571428571427, 6, 2, 2, 9, 23, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
c1c4cnc2c1NC(=O)CS2.c14cnc(N)cc15.C5(F)(F)F
[ 326.044916568, 0.15384615384615385, 5, 3, 3, 9, 22, 1, 0, 0, 1, 1, 0, 2, 2, 0, 0, 0 ]
CN(OC)C5=O.c15ccc3cc1.c13cnc(N)cc14.C4(F)(F)F
[ 325.10381134799997, 0.2, 5, 2, 2, 8, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CO3.c13cc6ncc17.c17cnc(N)cc14.C4(F)(F)F.C56=O.O5C
[ 327.08307590399994, 0.21428571428571427, 6, 2, 2, 9, 23, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CN(OC)C5=O.c15cccc3c1.c13cnc(N)cc14.C4(F)(F)F
[ 325.10381134799997, 0.2, 5, 2, 2, 8, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC5(C)C6=O.c15ncc4cn1.c14cnc(N)cc13.C3(F)(F)F.O6C
[ 340.11471037999996, 0.3333333333333333, 6, 2, 2, 9, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CS(=O)(=O)c1ccc3cc1F.c13cnc(N)cc14.C4(F)(F)F
[ 334.03991144, 0.15384615384615385, 4, 2, 2, 9, 22, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CS(=O)(=O)c1ccc3c(F)c1.c13cnc(N)cc14.C4(F)(F)F
[ 334.03991144, 0.15384615384615385, 4, 2, 2, 9, 22, 2, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
c1cc6ncc15.c15cnc(N)cc14.C4(F)(F)F.C76.[NH+]17CCOCC1
[ 339.14272227608996, 0.375, 5, 3, 3, 8, 24, 3, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO5.C5(=O)C3.O36.c16ccc7cc1.c17cnc(N)cc14.C4(F)(F)F
[ 326.08782693600006, 0.2, 5, 2, 2, 8, 23, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
c1c4cncc15.c15cnc(N)cc16.C6(F)(F)F.C74.[NH+]17CCOCC1
[ 339.14272227608996, 0.375, 5, 3, 3, 8, 24, 3, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CN65.c15ccccc14.c14cnc(N)cc13.C3(F)(F)F.S6(C)(=O)=O
[ 345.07588234799994, 0.21428571428571427, 5, 2, 2, 9, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC(C)S(=O)(=O)c1ccc3nc1.c13cnc(N)cc14.C4(F)(F)F
[ 345.07588234800005, 0.2857142857142857, 5, 2, 2, 9, 23, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CS6(=O)=O.N65.c15ccc(F)c4c1.c14cnc(N)cc13.C3(F)(F)F
[ 349.0508104720001, 0.15384615384615385, 5, 3, 2, 10, 23, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CS(=O)(=O)O5.c15ccc3cc1.c13cnc(N)cc14.C4(F)(F)F
[ 332.044247872, 0.15384615384615385, 5, 2, 2, 9, 22, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC3.O53.C5(=O)C6.c16cc7ccn1.c17cnc(N)cc14.C4(F)(F)F
[ 325.103811348, 0.26666666666666666, 5, 2, 2, 8, 23, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
c1ccc6cc1.C76.n17nccc5c1=O.c15cnc(N)cc14.C4(F)(F)F
[ 346.10414569600005, 0.11764705882352941, 5, 2, 3, 8, 25, 3, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
c1c(N)ncc5c14.c15cnc7cn1.O76.C16CCOCC1.C4(F)(F)F
[ 340.11471038, 0.4, 6, 2, 3, 9, 24, 3, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1ccc5cc1.n15ncc4cc1=O.c14cnc(N)cc16.C6(F)(F)F
[ 332.08849563200005, 0.0625, 5, 2, 3, 8, 24, 2, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
c1cc4cc5c1.c15cnc(N)cc16.C6(F)(F)F.C74.N17CC[C@@H]([NH3+])C1
[ 337.16345772009004, 0.35294117647058826, 4, 5, 3, 7, 24, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1cc4cc5c1.c15cnc(N)cc16.C6(F)(F)F.C74.N17CC[C@H]([NH3+])C1
[ 337.16345772009004, 0.35294117647058826, 4, 5, 3, 7, 24, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1cc4c(=O)n5c1.c15ccncc1.c14cnc(N)cc16.C6(F)(F)F
[ 332.08849563200005, 0.0625, 5, 2, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
c1cc(=O)n5cc14.c14cnc(N)cc16.C6(F)(F)F.c15ccncc1
[ 332.08849563200005, 0.0625, 5, 2, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
c1ccnc5c1.n15cc4ccc1=O.c14cnc(N)cc16.C6(F)(F)F
[ 332.08849563200005, 0.0625, 5, 2, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
c1ccc5cc1.n15cc4ncc1=O.c14cnc(N)cc16.C6(F)(F)F
[ 332.08849563200005, 0.0625, 5, 2, 3, 8, 24, 2, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
c1c(N)ncc5c14.c15cnc7nc1.O76.C16CCOCC1.C4(F)(F)F
[ 340.11471038, 0.4, 6, 2, 3, 9, 24, 3, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1ccnc5c1.n15cccc4c1=O.c14cnc(N)cc16.C6(F)(F)F
[ 332.08849563200005, 0.0625, 5, 2, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
c1cc5ccc16.C76.N17CC[C@@H]([NH3+])C1.c15cnc(N)cc14.C4(F)(F)F
[ 337.16345772009, 0.35294117647058826, 4, 5, 3, 7, 24, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1cc5ccc16.C76.N17CC[C@H]([NH3+])C1.c15cnc(N)cc14.C4(F)(F)F
[ 337.16345772009, 0.35294117647058826, 4, 5, 3, 7, 24, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1ccc6cc1.C76.n17nc5ccc1=O.c15cnc(N)cc14.C4(F)(F)F
[ 346.10414569600005, 0.11764705882352941, 5, 2, 3, 8, 25, 3, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
c1ccc5cc1.n15nc4ccc1=O.c14cnc(N)cc16.C6(F)(F)F
[ 332.08849563200005, 0.0625, 5, 2, 3, 8, 24, 2, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CS(=O)(=O)C5.c15cccc3c1.c13cnc(N)cc14.C4(F)(F)F
[ 330.06498331600005, 0.21428571428571427, 4, 2, 2, 8, 22, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
c1cc2c(cc14CS(=O)(=O)C2.c14cnc(N)cc15.C5(F)(F)F
[ 328.04933325199994, 0.21428571428571427, 4, 2, 3, 8, 22, 1, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
c1ccnc6c1.C76.n17cccc5c1=O.c15cnc(N)cc14.C4(F)(F)F
[ 346.10414569600005, 0.11764705882352941, 5, 2, 3, 8, 25, 3, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
c1cncc5c1.n15ccc4cc1=O.c14cnc(N)cc16.C6(F)(F)F
[ 332.08849563200005, 0.0625, 5, 2, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
c1cc5cc4c1.C15CC(=O)NC(=O)C1.c14cnc(N)cc16.C6(F)(F)F
[ 349.103811348, 0.23529411764705882, 5, 3, 3, 8, 25, 2, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1ccc6cc1.C76.n17cc5ncc1=O.c15cnc(N)cc14.C4(F)(F)F
[ 346.10414569600005, 0.11764705882352941, 5, 2, 3, 8, 25, 3, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
c1cnccc15.n15ccc4cc1=O.c14cnc(N)cc16.C6(F)(F)F
[ 332.08849563200005, 0.0625, 5, 2, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
c1cncc6c1.C76.n17cc5ccc1=O.c15cnc(N)cc14.C4(F)(F)F
[ 346.10414569600005, 0.11764705882352941, 5, 2, 3, 8, 25, 3, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
c1ccc5c6c1.C76.N17CC[C@@H]([NH3+])C1.c15cnc(N)cc14.C4(F)(F)F
[ 337.16345772009, 0.35294117647058826, 4, 5, 3, 7, 24, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1ccc5c6c1.C76.N17CC[C@H]([NH3+])C1.c15cnc(N)cc14.C4(F)(F)F
[ 337.16345772009, 0.35294117647058826, 4, 5, 3, 7, 24, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1cc5c(=O)n7c1.C74.c14ccncc1.c15cnc(N)cc16.C6(F)(F)F
[ 346.10414569600005, 0.11764705882352941, 5, 2, 3, 8, 25, 3, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
c1cncc4c1.n14cccc5c1=O.c15cnc(N)cc16.C6(F)(F)F
[ 332.08849563200005, 0.0625, 5, 2, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
Cc1cc4cnc15.C5(=O)N(C)OC.c14cnc(N)cc13.C3(F)(F)F
[ 340.11471038, 0.26666666666666666, 6, 2, 2, 9, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
c1ccc5c4c1.C74.N17CC[NH2+]CC1.c15cnc(N)cc16.C6(F)(F)F
[ 337.16345772009, 0.35294117647058826, 4, 4, 3, 7, 24, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1cn4c(=O)cc15.c15cnc(N)cc16.C6(F)(F)F.C14CCOCC1
[ 339.11946141199996, 0.375, 5, 2, 3, 8, 24, 2, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1ccnc4c1.n14ccc5cc1=O.c15cnc(N)cc16.C6(F)(F)F
[ 332.08849563200005, 0.0625, 5, 2, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
c1cc(=O)n7cc15.c15cnc(N)cc14.C4(F)(F)F.C76.c16ccncc1
[ 346.10414569600005, 0.11764705882352941, 5, 2, 3, 8, 25, 3, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]