input
stringlengths
7
3.57k
mc_labels
sequence
Cc1cc5cnc16.C76=O.N17CCOCC1.c15c(F)cc4cc1F.O4C
[ 348.12854887599997, 0.3333333333333333, 5, 0, 3, 7, 25, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO7.c17cc(F)c5c(F)c1.c15ccc(=O)n4n1.C46.c16ccncc1
[ 329.09758309600005, 0.11764705882352941, 5, 0, 3, 7, 24, 4, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CO7.c17cc(F)c6c(F)c1.c16ccc2nc5nn2c1.[C@H]15CC[NH2+]C1
[ 331.13649402409004, 0.29411764705882354, 5, 2, 4, 7, 24, 3, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
CO7.c17cc(F)c6c(F)c1.c16ccc2nc5nn2c1.[C@@H]15CC[NH2+]C1
[ 331.13649402409004, 0.29411764705882354, 5, 2, 4, 7, 24, 3, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
CO5.c15cnc6nc18.c18ccc7nc1.O74.C14CCOCC1.S6C
[ 333.11471246800005, 0.4375, 6, 0, 3, 7, 23, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO7.c17cnc6nc18.N8%10.C1%10CC1.c16ccc9nc1.O95.C15CCOCC1
[ 342.16919056399996, 0.5, 7, 1, 4, 7, 25, 6, 0, 1, 1, 2, 0, 2, 2, 1, 1, 2 ]
CC4C.O84.C89=O.c19ccc5nn1.c15ccc6nc1.O67.C17CCOCC1
[ 343.153206152, 0.4444444444444444, 7, 0, 3, 7, 25, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO4.c14cc(F)c5c(F)c1.c15ccccc16.C76=O.N17CC[NH2+]CC1
[ 333.1409107080901, 0.2777777777777778, 4, 2, 3, 6, 24, 3, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CO7.c17cc(F)c5c(F)c1.c15cn4c(=O)cn1.C46.c16cccnc1
[ 329.09758309600005, 0.11764705882352941, 5, 0, 3, 7, 24, 4, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CO7.c17cc(F)c5c(F)c1.c15ccc(=O)n4n1.C46.c16ccccn1
[ 329.09758309600005, 0.11764705882352941, 5, 0, 3, 7, 24, 4, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC5.N56C.c16nc8ncc1C.c18ccc7nc1.O74.C14CCOCC1
[ 328.189926008, 0.5, 6, 0, 3, 6, 24, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO4.c14cc(F)c5c(F)c1.c15cccc6c1.C76=O.N17CC[NH2+]CC1
[ 333.1409107080901, 0.2777777777777778, 4, 2, 3, 6, 24, 3, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
CO4.c14cc(F)c5c(F)c1.c15ccc6cc1.C76=O.N17CC[NH2+]CC1
[ 333.1409107080901, 0.2777777777777778, 4, 2, 3, 6, 24, 3, 0, 0, 1, 1, 2, 0, 2, 0, 1, 1 ]
c1cc8ncc16.c16ccc7nn1.N17CCCC1.O85.C15CCOCC1
[ 326.174275944, 0.5, 6, 0, 4, 6, 24, 4, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
CO7.c17cc(F)c5c(F)c1.c15ccc(=O)n4n1.C46.c16cccnc1
[ 329.09758309600005, 0.11764705882352941, 5, 0, 3, 7, 24, 4, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
c1cc9ncc16.c16nccc8n1.N78.C7%10.C1%10CC1.O95.C15CCOCC1
[ 326.174275944, 0.5, 6, 1, 4, 6, 24, 6, 0, 1, 1, 2, 0, 2, 2, 1, 1, 2 ]
Cc1ccc6c8n1.c18ccc4nc1.O45.C15CCOCC1.C76=O.O7C
[ 328.14230711999994, 0.3888888888888889, 6, 0, 3, 6, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cc1cc6cc8n1.c18ccc4nc1.O45.C15CCOCC1.C76=O.O7C
[ 328.14230711999994, 0.3888888888888889, 6, 0, 3, 6, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC4.O84.C89=O.c19cccnc15.c15ccc6nc1.O67.C17CCOCC1
[ 328.14230712, 0.3888888888888889, 6, 0, 3, 6, 24, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO7.C76=O.c16ccnc8c1F.c18ccc4nc1.O45.C15CCOCC1
[ 332.117235244, 0.35294117647058826, 6, 0, 3, 7, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cc1cc6nc9n1.c19ccc8nc1.O85.C15CCOCC1.N67.C17CC1
[ 326.174275944, 0.5, 6, 1, 4, 6, 24, 5, 0, 1, 1, 2, 0, 2, 2, 1, 1, 2 ]
CO7.c17cc(F)c5c(F)c1.c15cnc(=O)n4c1.C46.c16ccncc1
[ 329.09758309600005, 0.11764705882352941, 5, 0, 3, 7, 24, 4, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CO5.c15cc(F)c4c(F)c1.c14c8ccnc16.C76=O.O7C.C38=O.O3C
[ 337.076178956, 0.1875, 6, 0, 2, 8, 24, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC4.O84.C89=O.c19ccnc5c1.c15ccc6nc1.O67.C17CCOCC1
[ 328.14230712, 0.3888888888888889, 6, 0, 3, 6, 24, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO8.c18nccc2c6ncnc12.c16ccc5nc1.O57.C17CCOCC1
[ 338.13789043599996, 0.3333333333333333, 7, 0, 4, 7, 25, 4, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
CN78.C7%10.C1%10CC1.c18cncc6n1.c16ccc9nc1.O95.C15CCOCC1
[ 340.189926008, 0.5263157894736842, 6, 0, 4, 6, 25, 6, 0, 1, 1, 2, 0, 2, 2, 1, 1, 2 ]
CO5.c15cc(F)c4c(F)c1.c14ccc8nc16.C76=O.O7C.C38=O.O3C
[ 337.076178956, 0.1875, 6, 0, 2, 8, 24, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1cnc8c6c1.c18ccc4nc1.O45.C15CCOCC1.C76=O.O7C
[ 328.14230711999994, 0.3888888888888889, 6, 0, 3, 6, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1ccc2nc6cc7c2c1.c16ccc8nc1.O85.C15CCOCC1.C7(N)=O
[ 349.142641468, 0.25, 6, 2, 4, 6, 26, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
Cc1nc7cc6n1.n17ccnc1.c16ccc8nc1.O85.C15CCOCC1
[ 337.153874848, 0.3333333333333333, 7, 0, 4, 7, 25, 4, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
c1cc9ncc17.c17ncnc2c1ncn28.C18CC1.O96.C16CCOCC1
[ 337.153874848, 0.4444444444444444, 7, 0, 5, 7, 25, 4, 0, 1, 1, 2, 0, 3, 3, 1, 1, 2 ]
CC5.N56C.c16cc(C)nc8n1.c18ccc7nc1.O74.C14CCOCC1
[ 328.189926008, 0.5, 6, 0, 3, 6, 24, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1cc7ncc16.c16ncc(F)c2nccnc12.O75.C15CCOCC1
[ 326.11790394, 0.29411764705882354, 6, 0, 4, 7, 24, 3, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
c1cc9ncc17.C67.n16ccnc1.c19ccc8nc1.O85.C15CCOCC1
[ 336.15862588, 0.3157894736842105, 6, 0, 4, 6, 25, 5, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
CC6.N679.C7C.c19cncc5n1.c15ccc8nc1.O84.C14CCOCC1
[ 328.189926008, 0.5, 6, 0, 3, 6, 24, 6, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1cc8ncc16.c16cc7ncn1.N17CCCC1.O85.C15CCOCC1
[ 326.174275944, 0.5, 6, 0, 4, 6, 24, 4, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
CCC7.N87.C89=O.c19ccc5nc1.c15ccc4nc1.O46.C16CCOCC1
[ 341.17394159599996, 0.42105263157894735, 6, 1, 3, 6, 25, 6, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cc1nccn17.c17ccc6nn1.c16ccc8nc1.O85.C15CCOCC1
[ 337.153874848, 0.3333333333333333, 7, 0, 4, 7, 25, 4, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
CCC7.N87.C89=O.c19cccnc15.c15ccc4nc1.O46.C16CCOCC1
[ 341.17394159599996, 0.42105263157894735, 6, 1, 3, 6, 25, 6, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC1(C)C(=O)Nc2cc6ncc21.c16ccc7nc1.O75.C15CCOCC1
[ 339.15829153199996, 0.42105263157894735, 6, 1, 4, 6, 25, 3, 0, 0, 2, 2, 0, 2, 2, 0, 1, 1 ]
Cc1cc6nc7n1.c17ncccn1.c16ccc8nc1.O85.C15CCOCC1
[ 349.153874848, 0.3157894736842105, 7, 0, 4, 7, 26, 4, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
Cc1nccn17.c17cncc6n1.c16ccc8nc1.O85.C15CCOCC1
[ 337.153874848, 0.3333333333333333, 7, 0, 4, 7, 25, 4, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
c1cc8ncc16.c16ccnc7n1.N17CCCC1.O85.C15CCOCC1
[ 326.174275944, 0.5, 6, 0, 4, 6, 24, 4, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
Cc1nccn17.c17cc6ncn1.c16ccc8nc1.O85.C15CCOCC1
[ 337.153874848, 0.3333333333333333, 7, 0, 4, 7, 25, 4, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
c1cc2nc[nH]c2cc14.c14cc5ccc1S(N)(=O)=O.C5(F)(F)F
[ 341.04458222000005, 0.07142857142857142, 5, 3, 3, 9, 23, 2, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
c1cc2nc[nH]c2cc14.c14ccc(S(N)(=O)=O)c5c1.C5(F)(F)F
[ 341.04458222000005, 0.07142857142857142, 5, 3, 3, 9, 23, 2, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
CO7.C76=O.c16cc8ncc1F.c18ccc4nc1.O45.C15CCOCC1
[ 332.117235244, 0.35294117647058826, 6, 0, 3, 7, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cc1ccc8nc16.C76=O.O7C.c18ccc4nc1.O45.C15CCOCC1
[ 328.14230712, 0.3888888888888889, 6, 0, 3, 6, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cc1nc8c6cc1F.c18ccc4nc1.O45.C15CCOCC1.C76=O.O7C
[ 346.13288530799997, 0.3888888888888889, 6, 0, 3, 7, 25, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1ccc2c6nc7cc2c1.c16ccc8nc1.O85.C15CCOCC1.C7(N)=O
[ 349.142641468, 0.25, 6, 2, 4, 6, 26, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
Cc1cc8ncc16.C76=O.O7C.c18ccc4nc1.O45.C15CCOCC1
[ 328.14230712, 0.3888888888888889, 6, 0, 3, 6, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cc1ccc6nc18.c18ccc4nc1.O45.C15CCOCC1.C76=O.O7C
[ 328.14230711999994, 0.3888888888888889, 6, 0, 3, 6, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cc1ccnc8c16.C76=O.O7C.c18ccc4nc1.O45.C15CCOCC1
[ 328.14230712, 0.3888888888888889, 6, 0, 3, 6, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO7.c17cnc2c6ncnc2c1.c16ccc8nc1.O85.C15CCOCC1
[ 338.137890436, 0.3333333333333333, 7, 0, 4, 7, 25, 4, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
CC17OCCO1.c17ccnc6c1.c16ccc8nc1.O85.C15CCOCC1
[ 342.157957184, 0.47368421052631576, 6, 0, 4, 6, 25, 4, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
CO5.c15cc7c6c2c1OCO2.c16ccc2nc[nH]c2c1.C87=O.O8C
[ 326.090271548, 0.17647058823529413, 7, 1, 4, 7, 24, 3, 0, 0, 1, 1, 2, 1, 3, 0, 0, 0 ]
CN7.c17cnc5cc19.C89=O.O8C.c15ccc4nc1.O46.C16CCOCC1
[ 343.153206152, 0.3888888888888889, 7, 1, 3, 7, 25, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cc1cc6cnc18.c18ccc4nc1.O45.C15CCOCC1.C76=O.O7C
[ 328.14230711999994, 0.3888888888888889, 6, 0, 3, 6, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1cc7ncc16.c16ncnc2cnc(F)cc12.O75.C15CCOCC1
[ 326.11790394, 0.29411764705882354, 6, 0, 4, 7, 24, 3, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
CC4.O84.C89=O.c19ncnc5c1C.c15ccc6nc1.O67.C17CCOCC1
[ 343.153206152, 0.4444444444444444, 7, 0, 3, 7, 25, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1cc7ncc16.c16cc5ncn1.O95.C9%10.C1%10CC1.O78.C18CCOCC1
[ 327.15829153199996, 0.5, 6, 0, 4, 6, 24, 6, 0, 1, 1, 2, 0, 2, 2, 1, 1, 2 ]
c1cc5ncc16.c16ccc%10cn1.C9%10=O.N98.C18CC1.O57.C17CCOCC1
[ 339.15829153199996, 0.42105263157894735, 6, 1, 4, 6, 25, 5, 0, 1, 1, 2, 0, 2, 2, 1, 1, 2 ]
CC4.O84.C89=O.c19c5ncnc1C.c15ccc6nc1.O67.C17CCOCC1
[ 343.153206152, 0.4444444444444444, 7, 0, 3, 7, 25, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC4.O84.C89=O.c19cnc5nc1C.c15ccc6nc1.O67.C17CCOCC1
[ 343.153206152, 0.4444444444444444, 7, 0, 3, 7, 25, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO8.c18ccc2ncnc6c2n1.c16ccc5nc1.O57.C17CCOCC1
[ 338.13789043599996, 0.3333333333333333, 7, 0, 4, 7, 25, 4, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
c1cc8ncc16.c16cncc7n1.N17CCCC1.O85.C15CCOCC1
[ 326.174275944, 0.5, 6, 0, 4, 6, 24, 4, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
CO7.c17cc8nc6n1.S6C.c18ccc4nc1.O45.C15CCOCC1
[ 333.114712468, 0.4375, 6, 0, 3, 7, 23, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO8.C87.c17cc5nc9n1.S9C.c15ccc4nc1.O46.C16CCOCC1
[ 347.130362532, 0.47058823529411764, 6, 0, 3, 7, 24, 6, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cc1cc6nc8c1.C76=O.O7C.c18ccc4nc1.O45.C15CCOCC1
[ 328.14230712, 0.3888888888888889, 6, 0, 3, 6, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC4.O84.C89=O.c19cc5nc(C)n1.c15ccc6nc1.O67.C17CCOCC1
[ 343.153206152, 0.4444444444444444, 7, 0, 3, 7, 25, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC4.O84.C89=O.c19cnc(C)nc15.c15ccc6nc1.O67.C17CCOCC1
[ 343.153206152, 0.4444444444444444, 7, 0, 3, 7, 25, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC6.N679.C7C.c19cc5ncn1.c15ccc8nc1.O84.C14CCOCC1
[ 328.189926008, 0.5, 6, 0, 3, 6, 24, 6, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1cc5ncc16.c16ncc8cn1.O98.C9%10.C1%10CC1.O57.C17CCOCC1
[ 327.15829153199996, 0.5, 6, 0, 4, 6, 24, 6, 0, 1, 1, 2, 0, 2, 2, 1, 1, 2 ]
c1cc8ncc16.c16ccc7cn1.N17CCOCC1.O85.C15CCOCC1
[ 341.17394159599996, 0.47368421052631576, 6, 0, 4, 6, 25, 4, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
Cn1c(=O)ccc2ccc6nc21.c16ccc7nc1.O75.C15CCOCC1
[ 337.14264146799997, 0.3157894736842105, 6, 0, 4, 6, 25, 3, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
Cc1cnc8cc16.C76=O.O7C.c18ccc4nc1.O45.C15CCOCC1
[ 328.14230712, 0.3888888888888889, 6, 0, 3, 6, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC4.O84.C89=O.c19cc(C)nc5n1.c15ccc6nc1.O67.C17CCOCC1
[ 343.153206152, 0.4444444444444444, 7, 0, 3, 7, 25, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1cc(S(=O)(=O)C2CC[NH2+]CC2)ccc15.c15ccc2nc[nH]c2c1
[ 342.12707430009004, 0.2777777777777778, 5, 3, 4, 6, 24, 3, 0, 0, 1, 1, 2, 1, 3, 0, 1, 1 ]
Cc1nc8ccc16.c18ccc4nc1.O45.C15CCOCC1.C76=O.O7C
[ 328.14230711999994, 0.3888888888888889, 6, 0, 3, 6, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC8.O84.c14nc5ncc19.c15ccc6nc1.O67.C17CCOCC1.O9C
[ 331.153206152, 0.47058823529411764, 7, 0, 3, 7, 24, 6, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO7.C76=O.c16ccc(F)c8n1.c18ccc4nc1.O45.C15CCOCC1
[ 332.117235244, 0.35294117647058826, 6, 0, 3, 7, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cc1ccnc8c16.N76.C7(C)=O.c18ccc4nc1.O45.C15CCOCC1
[ 327.15829153199996, 0.3888888888888889, 6, 1, 3, 6, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1cc7nc6c1.N17CCOCC1.c16ccc8nc1.O85.C15CCOCC1
[ 341.17394159599996, 0.47368421052631576, 6, 0, 4, 6, 25, 4, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
CC6C.c16nc5nc8n1.N5(C)C.c18ccc7nc1.O74.C14CCOCC1
[ 343.20082504, 0.5555555555555556, 7, 0, 3, 7, 25, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1cc7ncc16.c16ncnc2[nH]c(=S)sc12.O75.C15CCOCC1
[ 346.05581768799993, 0.3333333333333333, 6, 1, 4, 8, 23, 3, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
c1cc2nc[nH]c2cc16.c16ccc2nc7sc2n1.N17CC[NH2+]CC1
[ 337.12299196409003, 0.23529411764705882, 6, 3, 5, 7, 24, 2, 0, 0, 1, 1, 1, 3, 4, 0, 1, 1 ]
c1cc8ncc16.c16cc7cc[nH+]1.N17CCOCC1.O85.C15CCOCC1
[ 342.18121804809, 0.47368421052631576, 6, 1, 4, 6, 25, 4, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
Cc1cn7cn1.c17ccc6nn1.c16ccc8nc1.O85.C15CCOCC1
[ 337.153874848, 0.3333333333333333, 7, 0, 4, 7, 25, 4, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
Cc1cn7cn1.c17cc6ncn1.c16ccc8nc1.O85.C15CCOCC1
[ 337.153874848, 0.3333333333333333, 7, 0, 4, 7, 25, 4, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
c1cc8ncc16.c16nccc7n1.C17CC[NH2+]CC1.O85.C15CCOCC1
[ 341.19720246008995, 0.5263157894736842, 6, 2, 4, 6, 25, 4, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
Cc1c6ccnc18.c18ccc4nc1.O45.C15CCOCC1.C76=O.O7C
[ 328.14230711999994, 0.3888888888888889, 6, 0, 3, 6, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1cc2nc[nH]c2cc14.c14ccc(S(N)(=O)=O)cc15.C5(F)(F)F
[ 341.04458222000005, 0.07142857142857142, 5, 3, 3, 9, 23, 2, 0, 0, 0, 0, 2, 1, 3, 0, 0, 0 ]
CC4.O84.C89=O.c19cccc5n1.c15ccc6nc1.O67.C17CCOCC1
[ 328.14230712, 0.3888888888888889, 6, 0, 3, 6, 24, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO7.C76=O.c16cnc8c(F)c1.c18ccc4nc1.O45.C15CCOCC1
[ 332.117235244, 0.35294117647058826, 6, 0, 3, 7, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO7.C76=O.c16ccc8nc1F.c18ccc4nc1.O45.C15CCOCC1
[ 332.117235244, 0.35294117647058826, 6, 0, 3, 7, 24, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC4.O84.C8(=O)C9.c19ccc5nc1.c15ccc6nc1.O67.C17CCOCC1
[ 342.157957184, 0.42105263157894735, 6, 0, 3, 6, 25, 6, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
C[C@@H]1CC(=O)Nc2ncnc6c21.c16ccc7nc1.O75.C15CCOCC1
[ 340.15354049999996, 0.4444444444444444, 7, 1, 4, 7, 25, 3, 0, 0, 2, 2, 0, 2, 2, 0, 1, 1 ]
C[C@H]1CC(=O)Nc2ncnc6c21.c16ccc7nc1.O75.C15CCOCC1
[ 340.15354049999996, 0.4444444444444444, 7, 1, 4, 7, 25, 3, 0, 0, 2, 2, 0, 2, 2, 0, 1, 1 ]
c1cc2nc[nH]c2cc16.c16cnc2[nH+]c5cn2c1.N75.C7(=O)C(F)(F)F
[ 347.08627002009, 0.06666666666666667, 7, 3, 4, 10, 25, 2, 0, 0, 0, 0, 1, 3, 4, 0, 0, 0 ]
COCO6.c16cnc(F)cc15.c15ccc7nc1.O74.C14CCOCC1
[ 334.132885308, 0.4117647058823529, 6, 0, 3, 7, 24, 6, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]