input
stringlengths
7
3.57k
mc_labels
sequence
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ncc2ccn(C)c2n1
[ 326.14912381600004, 0.3125, 8, 1, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC5.O59.c19ncc(F)c4n1.c14cnc7nc1.N37.C63=O.O68.C8(C)(C)C
[ 335.139367656, 0.4, 8, 1, 2, 9, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC8(C)C.O68.C63=O.N39.c19ncc4cn1.c14ccc7cn1.C57=O.N5(C)C
[ 343.164439532, 0.35294117647058826, 8, 1, 2, 8, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5.O5%10.c1%10nc9ncc17.c19cnc4nc1.N34.C63=O.O68.C8(C)(C)C.O7C
[ 347.159354152, 0.4375, 9, 1, 2, 9, 25, 5, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cc1c7ccnc14.c14cnc9nc1.N59.C65=O.O68.C8(C)(C)C.C37=O.O3C
[ 344.14845511999994, 0.35294117647058826, 8, 1, 2, 8, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ncnc2cnc(F)cc12
[ 342.1240519400001, 0.25, 8, 1, 3, 9, 25, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
Cc1cc4nc7n1.C57.O5C.c14cnc9nc1.N39.C63=O.O68.C8(C)(C)C
[ 331.164439532, 0.4375, 8, 1, 2, 8, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC4(C)C.O54.C53=O.N38.c18ncc6cn1.c16cncc7n1.O7C(F)F
[ 339.11429578, 0.35714285714285715, 8, 1, 2, 10, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cc1nc7cc4n1.c14cnc9nc1.N39.C63=O.O65.C5(C)(C)C.C87.O8C
[ 331.164439532, 0.4375, 8, 1, 2, 8, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5.O53.c13ccc4c(Cl)c1.c14ccc6cn1.C6S(N)(=O)=O
[ 326.04919101999997, 0.21428571428571427, 5, 2, 2, 7, 21, 5, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ncc2c(ccn2C)n1
[ 326.14912381600004, 0.3125, 8, 1, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC8(C)C.O68.C63=O.N39.c19ncc4cn1.c14cc7ccn1.C57=O.N5(C)C
[ 343.164439532, 0.35294117647058826, 8, 1, 2, 8, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cc1cnc4cc17.C67=O.O6C.c14cnc9nc1.N59.C35=O.O38.C8(C)(C)C
[ 344.14845511999994, 0.35294117647058826, 8, 1, 2, 8, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cc1nc4ccc17.c14cnc9nc1.N59.C65=O.O68.C8(C)(C)C.C37=O.O3C
[ 344.14845511999994, 0.35294117647058826, 8, 1, 2, 8, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC4(C)C.O54.C53=O.N37.c17ncc6cn1.c16ccc8cn1.N8C(N)=S
[ 346.12119481600007, 0.26666666666666666, 8, 4, 2, 9, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC9.n19cnc2c7ncnc21.c17cnc8nc1.N48.C64=O.O65.C5(C)(C)C
[ 341.160022848, 0.375, 9, 1, 3, 9, 25, 3, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N48.c18ncc7cn1.c17cnc9nc1.N19CCCC1
[ 342.18042394400004, 0.47058823529411764, 8, 1, 3, 8, 25, 3, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC5(C)C.O65.C63=O.N37.c17ncc4cn1.c14ccc9c8n1.O8C.O9C
[ 332.14845511999994, 0.375, 8, 1, 2, 8, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N48.c18ncc7cn1.c17ccnc9n1.N19CCCC1
[ 342.18042394400004, 0.47058823529411764, 8, 1, 3, 8, 25, 3, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC5(C)C.O65.C63=O.N39.c19ncc4cn1.c14ccc7cn1.C87.[NH+]8(C)C
[ 330.19245142809, 0.4117647058823529, 7, 2, 2, 7, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14cncc7c1.C37=O.O3C
[ 330.13280505599994, 0.3125, 8, 1, 2, 8, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ccc2c(c1)NC(=O)C2
[ 326.13789043599996, 0.29411764705882354, 7, 2, 3, 7, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ncnc2scnc12
[ 330.0898946880001, 0.2857142857142857, 8, 1, 3, 9, 23, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14ccc7cn1.C7C3=O.O3C
[ 344.14845511999994, 0.35294117647058826, 8, 1, 2, 8, 25, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14cc7c(F)cn1.C37=O.O3C
[ 348.12338324399997, 0.3125, 8, 1, 2, 9, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ccc2ncn(C)c2n1
[ 326.14912381600004, 0.3125, 8, 1, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC4(C)C.O54.C53=O.N38.c18ncc6cn1.c16nccnc17.O7C(F)F
[ 339.11429578, 0.35714285714285715, 8, 1, 2, 10, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC4(C)C.O54.C53=O.N38.c18ncc6cn1.c16ccc7cn1.O7COC
[ 332.14845511999994, 0.375, 8, 1, 2, 8, 24, 5, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14cccc7n1.C7C3=O.O3C
[ 344.14845511999994, 0.35294117647058826, 8, 1, 2, 8, 25, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5.O59.c19cc4nc(C)n1.c14cnc7nc1.N37.C63=O.O68.C8(C)(C)C
[ 331.164439532, 0.4375, 8, 1, 2, 8, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18cccc2c1CC(=O)N2
[ 326.13789043599996, 0.29411764705882354, 7, 2, 3, 7, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ccc2c(c1)C(=O)NCC2
[ 340.15354049999996, 0.3333333333333333, 7, 2, 3, 7, 25, 2, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N48.c18ncc7cn1.c17ccccc19.c19nn[n-]n1
[ 338.1370963319101, 0.25, 9, 1, 3, 9, 25, 3, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ccc2c(n1)C[NH2+]CC2
[ 328.17680136409, 0.4117647058823529, 7, 3, 3, 7, 24, 2, 0, 0, 1, 1, 0, 2, 2, 0, 0, 0 ]
CC3=O.N37.c17ccc4nc1.c14cnc9nc1.N59.C65=O.O68.C8(C)(C)C
[ 329.148789468, 0.3125, 8, 2, 2, 8, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C63=O.N39.c19ncc4cn1.c14cccc7n1.C87.[NH+]8(C)C
[ 330.19245142809, 0.4117647058823529, 7, 2, 2, 7, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14cnccc17.C37=O.O3C
[ 330.13280505599994, 0.3125, 8, 1, 2, 8, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC4(C)C.O54.C53=O.N36.c16ncc7cn1.c17cc(C(N)=S)ccn1
[ 331.110295784, 0.26666666666666666, 7, 3, 2, 8, 23, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N48.c18ncc9cn1.c19cc7ccn1.c17nnco1
[ 340.128388372, 0.25, 9, 1, 3, 9, 25, 3, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
Cc1cc7cnc14.c14cnc9nc1.N59.C65=O.O68.C8(C)(C)C.C37=O.O3C
[ 344.14845511999994, 0.35294117647058826, 8, 1, 2, 8, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cc1ccc4nc17.C67=O.O6C.c14cnc9nc1.N59.C35=O.O38.C8(C)(C)C
[ 344.14845511999994, 0.35294117647058826, 8, 1, 2, 8, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC3=O.N39.c19cccc4n1.c14cnc7nc1.N57.C65=O.O68.C8(C)(C)C
[ 329.148789468, 0.3125, 8, 2, 2, 8, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cc1noc2ncnc8c12.c18cnc7nc1.N47.C64=O.O65.C5(C)(C)C
[ 328.12838837199996, 0.3333333333333333, 9, 1, 3, 9, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18cc2c(cn1)ncn2C
[ 326.14912381600004, 0.3125, 8, 1, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
Cc1c8ccc2ncnn12.c18cnc7nc1.N47.C64=O.O65.C5(C)(C)C
[ 326.149123816, 0.3125, 8, 1, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14ncc7cc1F.C37=O.O3C
[ 348.12338324399997, 0.3125, 8, 1, 2, 9, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC3=O.N39.c19ccc4cn1.c14cnc7nc1.N57.C65=O.O68.C8(C)(C)C
[ 329.148789468, 0.3125, 8, 2, 2, 8, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cc1cn2cc8ncc2[nH+]1.c18cnc7nc1.N47.C64=O.O65.C5(C)(C)C
[ 327.15640026809, 0.3125, 8, 2, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18cnc2c(c1)C[NH2+]CC2
[ 328.17680136409, 0.4117647058823529, 7, 3, 3, 7, 24, 2, 0, 0, 1, 1, 0, 2, 2, 0, 0, 0 ]
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14cnc7c(F)c1.C37=O.O3C
[ 348.12338324399997, 0.3125, 8, 1, 2, 9, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14cnc(F)c7c1.C37=O.O3C
[ 348.12338324399997, 0.3125, 8, 1, 2, 9, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N48.c18ncc7cn1.c17cncc9n1.N19CCCC1
[ 342.18042394400004, 0.47058823529411764, 8, 1, 3, 8, 25, 3, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ccc2c(n1)CCOC2
[ 328.15354049999996, 0.4117647058823529, 7, 1, 3, 7, 24, 2, 0, 0, 1, 1, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ncnc2sncc12
[ 330.089894688, 0.2857142857142857, 8, 1, 3, 9, 23, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N48.c18ncc7cn1.c17cc9ncn1.N19CCCC1
[ 342.18042394400004, 0.47058823529411764, 8, 1, 3, 8, 25, 3, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC8.N89C.c19cc4ncn1.c14cnc7nc1.N37.C63=O.O65.C5(C)(C)C
[ 330.180423944, 0.4375, 8, 1, 2, 8, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cc1nc4ncc17.c14cnc9nc1.N39.C63=O.O68.C8(C)(C)C.N57.C5(C)=O
[ 344.1596885, 0.375, 9, 2, 2, 9, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC8(C)C.O68.C63=O.N39.c19ncc4cn1.c14ccccc17.C7C5=O.N5C
[ 342.16919056399996, 0.3333333333333333, 7, 2, 2, 7, 25, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1cc8c2ncnn2c1.c18cnc7nc1.N47.C64=O.O65.C5(C)(C)C
[ 326.149123816, 0.3125, 8, 1, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC8(C)C.O68.C63=O.N39.c19ncc4cn1.c14ccc7cc1.N57.C5(N)=O
[ 329.148789468, 0.25, 8, 4, 2, 8, 24, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ccn2cc(N)[nH+]c2c1
[ 327.15640026809007, 0.25, 8, 4, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC5(C)C.O65.C63=O.N39.c19ncc4cn1.c14cc7ccn1.C87.[NH+]8(C)C
[ 330.19245142809, 0.4117647058823529, 7, 2, 2, 7, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cc1c7nc(C)nc16.O7C.c16cnc8nc1.N38.C53=O.O54.C4(C)(C)C
[ 331.164439532, 0.4375, 8, 1, 2, 8, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18cnc2c(c1)ncn2C
[ 326.14912381600004, 0.3125, 8, 1, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18cnc2c(ccn2C)n1
[ 326.14912381600004, 0.3125, 8, 1, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ccc2ncoc(=O)c2c1
[ 340.11715499199994, 0.23529411764705882, 8, 1, 3, 8, 25, 2, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ccc2c(c1)oc(=O)n2C
[ 342.132805056, 0.29411764705882354, 8, 1, 3, 8, 25, 2, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ncc(F)c2nccnc12
[ 342.1240519400001, 0.25, 8, 1, 3, 9, 25, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC4(C)C.O54.C53=O.N37.c17ncc6cn1.c16ccc8cc1.C8C(N)=O
[ 328.15354049999996, 0.29411764705882354, 7, 3, 2, 7, 24, 4, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1cc8nc6n1.c16cnc7nc1.N37.C53=O.O54.C4(C)(C)C.N8(C)C
[ 330.18042394400004, 0.4375, 8, 1, 2, 8, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14cc(F)c7cn1.C37=O.O3C
[ 348.12338324399997, 0.3125, 8, 1, 2, 9, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14nc7ccc1F.C37=O.O3C
[ 348.12338324399997, 0.3125, 8, 1, 2, 9, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC4(C)C.O54.C53=O.N38.c18ncc6cn1.c16ncc7cn1.O7C(F)F
[ 339.11429578, 0.35714285714285715, 8, 1, 2, 10, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC3=O.N3%10.C%104.c14ccc9nc1.c19cnc7nc1.N57.C65=O.O68.C8(C)(C)C
[ 343.16443953199996, 0.35294117647058826, 8, 2, 2, 8, 25, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC%10.N3%10.C34=O.c14cccnc19.c19cnc7nc1.N57.C65=O.O68.C8(C)(C)C
[ 343.16443953199996, 0.35294117647058826, 8, 2, 2, 8, 25, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ccc2c(c1)NC(=O)CO2
[ 342.13280505599994, 0.29411764705882354, 8, 2, 3, 8, 25, 2, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ccc2c(c1)C(=O)NC2
[ 326.13789043599996, 0.29411764705882354, 7, 2, 3, 7, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
Cc1nc2c8cccn2n1.c18cnc7nc1.N47.C64=O.O65.C5(C)(C)C
[ 326.149123816, 0.3125, 8, 1, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14cc7ccc1N.C37=O.O3C
[ 344.14845511999994, 0.29411764705882354, 8, 3, 2, 8, 25, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14ccnc7c1.C37=O.O3C
[ 330.13280505599994, 0.3125, 8, 1, 2, 8, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ccc2c(c1)CNC2=O
[ 326.13789043599996, 0.29411764705882354, 7, 2, 3, 7, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18cnc2c(c1)CCC(=O)N2
[ 341.148789468, 0.35294117647058826, 8, 2, 3, 8, 25, 2, 0, 0, 1, 1, 0, 2, 2, 0, 0, 0 ]
Cc1cc4cnc17.C67=O.O6C.c14cnc9nc1.N59.C35=O.O38.C8(C)(C)C
[ 344.14845511999994, 0.35294117647058826, 8, 1, 2, 8, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ccc2c(c1)CC(=O)N2
[ 326.13789043599996, 0.29411764705882354, 7, 2, 3, 7, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CC9.c19nc4nnc17.c14cnc8nc1.N38.C63=O.O65.C5(C)(C)C.C7C
[ 330.180423944, 0.5, 8, 1, 2, 8, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC4(C)C.O54.C53=O.N38.c18ncc6cn1.c16ccc7nn1.O7C(F)F
[ 339.11429578, 0.35714285714285715, 8, 1, 2, 10, 24, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cc1cc7ncc14.c14cnc9nc1.N59.C65=O.O68.C8(C)(C)C.C37=O.O3C
[ 344.14845511999994, 0.35294117647058826, 8, 1, 2, 8, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18cc2n[nH]nc2cc1F
[ 330.1240519400001, 0.26666666666666666, 8, 2, 3, 9, 24, 2, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC8(C)C.O68.C63=O.N39.c19ncc4cn1.c14cccc7c1.N57.C5(N)=O
[ 329.148789468, 0.25, 8, 4, 2, 8, 24, 3, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC%10.N3%10.C34=O.c14ccc9nc1.c19cnc7nc1.N57.C65=O.O68.C8(C)(C)C
[ 343.16443953199996, 0.35294117647058826, 8, 2, 2, 8, 25, 4, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cc1cc4nc9n1.N39.C3(C)=O.c14cnc7nc1.N57.C65=O.O68.C8(C)(C)C
[ 344.15968849999996, 0.375, 9, 2, 2, 9, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C63=O.N37.c17ncc9cn1.c19nccnc14.C8%104.O8C.O%10C
[ 347.159354152, 0.4375, 9, 1, 2, 9, 25, 5, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC4(C)C.O54.C53=O.N36.c16ncc7cn1.c17ncccc1C(N)=S
[ 331.110295784, 0.26666666666666666, 7, 3, 2, 8, 23, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
Cc1cc7nc4c1.C67=O.O6C.c14cnc9nc1.N59.C35=O.O38.C8(C)(C)C
[ 344.14845511999994, 0.35294117647058826, 8, 1, 2, 8, 25, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18ncc2ncsc2n1
[ 330.0898946880001, 0.2857142857142857, 8, 1, 3, 9, 23, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18cccc2c1NC(=O)C2
[ 326.13789043599996, 0.29411764705882354, 7, 2, 3, 7, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
CC8(C)C.O68.C65=O.N59.c19ncc4cn1.c14cccnc17.C37=O.O3C
[ 330.13280505599994, 0.3125, 8, 1, 2, 8, 24, 3, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18cccc2c1CNC2=O
[ 326.13789043599996, 0.29411764705882354, 7, 2, 3, 7, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
Cc1nc2ccc8cn2n1.c18cnc7nc1.N47.C64=O.O65.C5(C)(C)C
[ 326.149123816, 0.3125, 8, 1, 3, 8, 24, 2, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CC5(C)C.O65.C64=O.N47.c17ncc8cn1.c18cccc2c1C(=O)NC2
[ 326.13789043599996, 0.29411764705882354, 7, 2, 3, 7, 24, 2, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]