input
stringlengths
7
3.57k
mc_labels
sequencelengths
18
18
C[C@@H]1CCCN3C1.S3(=O)(=O)c1cc5n(C)c1.C65=O.N67.[C@H]7(CO)C4=O.O4C
[ 387.14640651999997, 0.625, 9, 2, 2, 10, 26, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CO8.c18ccc7cc1S5(=O)=O.N15CCCC1.C67=O.N63.[C@H]3(CO)C4=O.O4C
[ 386.11477204399995, 0.5, 9, 2, 2, 10, 26, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC(C)[C@H]2C5=O.N54.[C@H]4(CO)C3=O.O3C.N26.S6(=O)(=O)c1ccc7cc1.O7C
[ 388.13042210799995, 0.5, 9, 3, 1, 10, 26, 9, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CO%10.C%10[C@H]54.c14ccco1.[NH2+]57.C7C6=O.N16CC[NH+]9CC1.C9C8=O.N18CCOCC1
[ 396.23617296417996, 0.6842105263157895, 9, 3, 3, 9, 28, 8, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CO%10.C%10[C@@H]54.c14ccco1.[NH2+]57.C7C6=O.N16CC[NH+]9CC1.C9C8=O.N18CCOCC1
[ 396.23617296417996, 0.6842105263157895, 9, 3, 3, 9, 28, 8, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CN1CC[NH+]9CC1.C9CC3.N63.C65=O.c15cc%10c4c7c1.O%10C.O84.C8C(N)=O.O7C
[ 395.22889651209, 0.5789473684210527, 9, 4, 2, 9, 28, 10, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CO8.c18cc2c(=O)n7cnc2cc13.O3C.C7CCC6=O.N65.[C@H]5(CO)C4=O.O4C
[ 393.153600076, 0.4444444444444444, 10, 2, 2, 10, 28, 9, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
C[C@]12CCC(=O)N1c1ccccc1C(=O)N26.C6C4=O.N47.[C@H]7(CO)C5=O.O5C
[ 375.14303539199994, 0.4444444444444444, 9, 2, 3, 9, 27, 5, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
C[C@@]12CCC(=O)N1c1ccccc1C(=O)N26.C6C4=O.N47.[C@H]7(CO)C5=O.O5C
[ 375.14303539199994, 0.4444444444444444, 9, 2, 3, 9, 27, 5, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
CC8.N18CCN7CC1=O.C7(=O)[C@@H]6CC(N)=O.N96.C59=O.O54.C43.c13ccccc1
[ 376.17466986799997, 0.4444444444444444, 9, 3, 2, 9, 27, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CO4.C4(=O)[C@@H]8CO.N68.C65=O.[C@@H]15CCCN3C1.S3(=O)(=O)C7.c17ccccc1
[ 384.135507488, 0.5294117647058824, 8, 2, 2, 9, 26, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CO4.C4(=O)[C@@H]8CO.N68.C65=O.[C@H]15CCCN3C1.S3(=O)(=O)C7.c17ccccc1
[ 384.135507488, 0.5294117647058824, 8, 2, 2, 9, 26, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[NH+]1CCN4CC1.S4(=O)(=O)c1cccc6c1.N56.C57=O.N79.[C@@]198CCOC1.C8O
[ 399.16966738408996, 0.5882352941176471, 9, 4, 3, 10, 27, 5, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
C[NH+]1CCN4CC1.S4(=O)(=O)c1cccc6c1.N56.C57=O.N79.[C@]198CCOC1.C8O
[ 399.16966738408996, 0.5882352941176471, 9, 4, 3, 10, 27, 5, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CO5.C5(=O)[C@@H]4CO.N34.C3(=O)CCS(=O)(=O)c1ccc2c(c1)OCCCO2
[ 387.098787632, 0.5, 9, 2, 2, 10, 26, 7, 0, 0, 1, 1, 1, 0, 1, 0, 0, 0 ]
CO4.C4(=O)[C@@H]7CO.N67.C65=O.c15sccc1S3(=O)=O.N13CCSCC1
[ 394.032699296, 0.5384615384615384, 8, 2, 2, 11, 24, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CO7.C7(=O)C6.[C@@H]16C(=O)NCCN14.C4(=O)CC5.N15C(=O)NC2(CCCC2)C1=O
[ 380.169584488, 0.7058823529411765, 10, 2, 3, 10, 27, 5, 0, 1, 2, 3, 0, 0, 0, 1, 2, 3 ]
CO7.C7(=O)C6.[C@H]16C(=O)NCCN14.C4(=O)CC5.N15C(=O)NC2(CCCC2)C1=O
[ 380.169584488, 0.7058823529411765, 10, 2, 3, 10, 27, 5, 0, 1, 2, 3, 0, 0, 0, 1, 2, 3 ]
Cn1c(=O)n(C)c(=O)c2c1ncn26.C6CC5=O.N54.C4CC7.O79.C98.[C@H]18CCCO1
[ 393.20121896399996, 0.6666666666666666, 10, 1, 3, 10, 28, 9, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cn1c(=O)n(C)c(=O)c2c1ncn26.C6CC5=O.N54.C4CC7.O79.C98.[C@@H]18CCCO1
[ 393.20121896399996, 0.6666666666666666, 10, 1, 3, 10, 28, 9, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO%10.c1%10cc5cc6c14.O4C.O6C.N15C[C@@H]3CC1=O.C83=O.N89.[C@H]9(CO)C7=O.O7C
[ 396.15326572799995, 0.5, 10, 2, 2, 10, 28, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CO%10.c1%10cc5cc6c14.O4C.O6C.N15C[C@H]3CC1=O.C83=O.N89.[C@H]9(CO)C7=O.O7C
[ 396.15326572799995, 0.5, 10, 2, 2, 10, 28, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[C@@]17NC(=O)N8C1=O.C8C6=O.N16CCN5CC1.c15ncc(F)cn1.C17CC1
[ 376.16591675200004, 0.5882352941176471, 9, 1, 4, 10, 27, 4, 0, 1, 2, 3, 0, 1, 1, 1, 2, 3 ]
C[C@]17NC(=O)N8C1=O.C8C6=O.N16CCN5CC1.c15ncc(F)cn1.C17CC1
[ 376.16591675200004, 0.5882352941176471, 9, 1, 4, 10, 27, 4, 0, 1, 2, 3, 0, 1, 1, 1, 2, 3 ]
c1cc6cc(S7(=O)=O)c1.N17CCOCC1.C56=O.N15CC[NH+]4CC1.C4CO
[ 384.15876835208996, 0.5882352941176471, 8, 2, 3, 9, 26, 5, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
Cc1ccc(S3(=O)=O)s1.N13CCC[C@H]15.C65=O.N67.[C@H]7(CO)C4=O.O4C
[ 376.07627835999995, 0.5714285714285714, 8, 2, 2, 10, 24, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
Cc1ccc(S3(=O)=O)s1.N13CCC[C@@H]15.C65=O.N67.[C@H]7(CO)C4=O.O4C
[ 376.07627835999995, 0.5714285714285714, 8, 2, 2, 10, 24, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC6.N16CCN5CC1=O.C54=O.c14ccnc9c1.C79=O.N17CCN8C(=O)C1.C8C
[ 387.19065428000005, 0.5263157894736842, 9, 0, 3, 9, 28, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CC6.N16CCN7CC1=O.C75=O.c15cc(S(N)(=O)=O)ccc14.N14CCOCC1
[ 396.146740868, 0.5294117647058824, 9, 2, 3, 10, 27, 4, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
Cn1cnc2c1c(=O)n8c(=O)n2C.C8C6=O.N65.C57.c17nnc2n1CCCCC2
[ 386.18148656400007, 0.5294117647058824, 11, 1, 4, 11, 28, 4, 0, 0, 1, 1, 0, 3, 3, 0, 0, 0 ]
CC(C)[C@H]1C9=O.N93.C3C2=O.N24.[C@H]4(CO)C5=O.O5C.N61.C76=O.O78.C8(C)(C)C
[ 375.200550268, 0.75, 10, 4, 0, 10, 26, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0 ]
Cc1ccc3c(O)c1.C53=O.N54.C4CC8=O.N89.c19cnn6c1.C6C%10=O.N%107.C7CO
[ 389.169918836, 0.3333333333333333, 10, 5, 2, 10, 28, 9, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CN7.C7(=O)C5.[NH+]15CCN4CC1.C46=O.c16ccc2c(=O)n(C)c(=S)[nH]c2c1
[ 376.14378698409, 0.4117647058823529, 8, 3, 3, 9, 26, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
C1CCN5C1.C5C7.[NH+]17CCN6CC1.C6(=O)C1=CC=CN2CCS(=O)(=O)N=C12
[ 394.1907371760899, 0.6666666666666666, 8, 1, 4, 9, 27, 4, 0, 0, 4, 4, 0, 0, 0, 0, 2, 2 ]
c1cc2c(cc17OCCO2.N17C[C@@H]8CC1=O.C68=O.N16CC[NH+]5CC1.C5CO
[ 376.18669735208994, 0.5789473684210527, 8, 2, 4, 8, 27, 4, 0, 0, 3, 3, 1, 0, 1, 0, 2, 2 ]
c1cc2c(cc17OCCO2.N17C[C@H]8CC1=O.C68=O.N16CC[NH+]5CC1.C5CO
[ 376.18669735208994, 0.5789473684210527, 8, 2, 4, 8, 27, 4, 0, 0, 3, 3, 1, 0, 1, 0, 2, 2 ]
CC9C.O59.C52=O.c12ccn4c(=O)c1.C4C7=O.N73.C3CC6.N68C.S8(C)(=O)=O
[ 387.14640652, 0.5625, 9, 1, 1, 10, 26, 9, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
Cn1c(=O)n(C)c(=O)c2ccc7nc21.C67=O.N16CCN5CC1.c15ncc(F)cn1
[ 399.145515656, 0.3333333333333333, 10, 0, 4, 11, 29, 2, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
Cc1c4cc(Br)cc1S(N)(=O)=O.C24=O.N25.[C@H]5(CO)C3=O.O3C
[ 393.9834193, 0.3333333333333333, 8, 4, 1, 10, 22, 5, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CO7.C7C6.N568.[C@@H]18CCS(=O)(=O)C1.C5(=O)C9.O94.c14cccc(F)c13.C3(N)=O
[ 388.11043561200006, 0.5, 8, 2, 2, 10, 26, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CO7.C7C6.N568.[C@H]18CCS(=O)(=O)C1.C5(=O)C9.O94.c14cccc(F)c13.C3(N)=O
[ 388.11043561200006, 0.5, 8, 2, 2, 10, 26, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
c1nc5ncc1F.N15CCN6CC1.C6(=O)C1=CC=CN2CCS(=O)(=O)N=C12
[ 392.10668762399996, 0.375, 9, 0, 4, 11, 27, 2, 0, 0, 3, 3, 0, 1, 1, 0, 1, 1 ]
CC7.n17c6n[nH]c1=O.S46.C4C5=O.N15CCc2cc(S(N)(=O)=O)ccc21
[ 383.072196024, 0.35714285714285715, 9, 3, 3, 11, 25, 5, 0, 0, 1, 1, 1, 1, 2, 0, 0, 0 ]
c1nc5ncc1F.N15CCN6CC1.C6(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
[ 392.106687624, 0.375, 9, 0, 4, 11, 27, 2, 0, 0, 3, 3, 0, 1, 1, 0, 1, 1 ]
Cc1cc6n(C)n1.N16CC[C@H]4C1=O.N54.C57=O.N17CC[NH+]8[C@H](C)C1.C8[C@H](C)O
[ 379.24521527209, 0.7222222222222222, 9, 3, 3, 9, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
Cc1cc6n(C)n1.N16CC[C@H]4C1=O.N54.C57=O.N17CC[NH+]8[C@H](C)C1.C8[C@@H](C)O
[ 379.24521527209, 0.7222222222222222, 9, 3, 3, 9, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
Cc1cc6n(C)n1.N16CC[C@H]4C1=O.N54.C57=O.N17CC[NH+]8[C@@H](C)C1.C8[C@H](C)O
[ 379.24521527209, 0.7222222222222222, 9, 3, 3, 9, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
Cc1cc6n(C)n1.N16CC[C@H]4C1=O.N54.C57=O.N17CC[NH+]8[C@@H](C)C1.C8[C@@H](C)O
[ 379.24521527209, 0.7222222222222222, 9, 3, 3, 9, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
Cc1ccc7cc15.N35.S3(C)(=O)=O.N47.C4(=O)C6=O.N16CC[NH+]8CC1.C8CO
[ 385.15401732009, 0.5, 9, 4, 2, 10, 26, 5, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
c1nc6ncc1F.N16CCN8CC1.C8(=O)C7.n17c(O)c2c(c1O)[C@H]1CC[C@H]2O1
[ 389.1499323399999, 0.5, 9, 2, 5, 10, 28, 3, 0, 0, 3, 3, 0, 2, 2, 0, 2, 2 ]
c1nc6ncc1F.N16CCN8CC1.C8(=O)C7.n17c(O)c2c(c1O)[C@H]1CC[C@H]2O1
[ 389.1499323399999, 0.5, 9, 2, 5, 10, 28, 3, 0, 0, 3, 3, 0, 2, 2, 0, 2, 2 ]
c1nc6ncc1F.N16CCN8CC1.C8(=O)C7.n17c(O)c2c(c1O)[C@H]1CC[C@H]2O1
[ 389.1499323399999, 0.5, 9, 2, 5, 10, 28, 3, 0, 0, 3, 3, 0, 2, 2, 0, 2, 2 ]
c1ccc7c5c1.N45.C4(=O)C6=O.N16CC[NH+]8CC1.C8CO.S37.C3CC(N)=O
[ 381.15910270009, 0.47058823529411764, 8, 5, 2, 9, 26, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC7C.N57.C5(=O)C6.[NH+]16CCN4CC1.C4(=O)C1=CC=CN2CCS(=O)(=O)N=C12
[ 396.17000173208993, 0.5882352941176471, 9, 2, 3, 10, 27, 4, 0, 0, 3, 3, 0, 0, 0, 0, 1, 1 ]
Cc1nccc4n1.N14CCN5CC1.C5(=O)C7=O.N76.c16cnc9c8c1.O9C.C8(N)=O
[ 399.16550215200004, 0.3333333333333333, 11, 3, 3, 11, 29, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CN74.C7CS6(=O)=O.N26.C2CC3.O35.C5CO.S4(=O)(=O)c1ccc(F)cc1
[ 398.098156676, 0.5714285714285714, 8, 2, 1, 11, 25, 12, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CCC6.c16nc4co1.C54=O.N15CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1
[ 386.18565179609004, 0.75, 9, 1, 3, 10, 26, 5, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CO8.C8CS(=O)C7.c17cccc5c1.N45.C4(=O)C6=O.N16CC[NH+]3CC1.C3CO
[ 398.17441841609, 0.5555555555555556, 8, 3, 2, 9, 27, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CO8.C8CS(=O)C7.c17cccc5c1.N45.C4(=O)C6=O.N16CC[NH+]3CC1.C3CO
[ 398.17441841609, 0.5555555555555556, 8, 3, 2, 9, 27, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC9.N19CC[NH+]%10CC1=O.C%10C6=O.N65.C54.c14ccc7cc1.C87=O.N18CCOCC1
[ 389.21833182809, 0.55, 8, 2, 3, 8, 28, 6, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CO6.C69=O.N19CC%10C1.N%11%10.C%11(=O)C5=O.N57.c17ccccc18.C48.N14CCNC1=O
[ 375.1542687720001, 0.4117647058823529, 10, 3, 3, 10, 27, 4, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CN1CC[NH+]9CC1.C98.c18cccc6c1.N56.C5(=O)C7=O.N17CC[NH+]4CC1.C4CO
[ 391.25724275618, 0.6, 8, 4, 3, 8, 28, 5, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
Cc1cc6ccc13.N73.C7(=O)C9=O.N19CC[NH+]8CC1.C8CO.O46.C4C5=O.O5C
[ 380.1816119720899, 0.5, 9, 3, 2, 9, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC6.N67.S7(=O)(=O)c1ccc5cc1.C5C4=O.N14CCN3CC1.S3(C)(=O)=O
[ 389.107912836, 0.5333333333333333, 8, 1, 2, 10, 25, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC6(C)CC(N)=O.[NH2+]67.C7C4=O.N45.c15cccc(S3(=O)=O)c1.N13CCOCC1
[ 399.16966738408996, 0.5294117647058824, 9, 5, 2, 10, 27, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC6.N65.S5(=O)(=O)c1ccc2cc1.C2C4=O.N48.C8CS7(=O)=O.N37.C3(C)C
[ 391.12356289999997, 0.5333333333333333, 8, 3, 1, 10, 25, 10, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
C[C@H](C3C5=O.c13ccc8cc1.N78.C7(=O)C9=O.N94.C4C6.[NH+]16CCNC(=O)C1.O5C
[ 391.19759638408993, 0.47368421052631576, 9, 4, 2, 9, 28, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[C@@H](C3C5=O.c13ccc8cc1.N78.C7(=O)C9=O.N94.C4C6.[NH+]16CCNC(=O)C1.O5C
[ 391.19759638408993, 0.47368421052631576, 9, 4, 2, 9, 28, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC3.N352.C5C.S2(=O)(=O)c1ccc9c4c1.C74=O.N78.[C@H]8(CO)C6=O.O6C.O9C
[ 388.1304221079999, 0.5, 9, 2, 1, 10, 26, 9, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CO9.C9C8.n18cc6cn1.N56.C5(=O)C7=O.N17CCN4CC1.c14ncc(F)cn1
[ 377.16116572000004, 0.4375, 10, 1, 3, 11, 27, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC6(C)CC(N)=O.[NH2+]67.C7C4=O.N45.c15ccc(S3(=O)=O)cc1.N13CCOCC1
[ 399.16966738408996, 0.5294117647058824, 9, 5, 2, 10, 27, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC7.[C@@]17(C)NC(=O)N(NC(=O)C5C1=O.n15c(=O)ccn4c1=O.C46.c16ccccc1
[ 399.15426877199997, 0.3157894736842105, 10, 2, 3, 10, 29, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC7.[C@]17(C)NC(=O)N(NC(=O)C5C1=O.n15c(=O)ccn4c1=O.C46.c16ccccc1
[ 399.15426877199997, 0.3157894736842105, 10, 2, 3, 10, 29, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO6.C6(=O)[C@@H]9CO.N89.C85=O.[C@]125CCC(=O)N1c1ccccc1C(=O)N27.C17CC1
[ 387.143035392, 0.47368421052631576, 9, 2, 4, 9, 28, 5, 0, 1, 2, 3, 1, 0, 1, 1, 1, 2 ]
CO6.C6(=O)[C@@H]9CO.N89.C85=O.[C@@]125CCC(=O)N1c1ccccc1C(=O)N27.C17CC1
[ 387.143035392, 0.47368421052631576, 9, 2, 4, 9, 28, 5, 0, 1, 2, 3, 1, 0, 1, 1, 1, 2 ]
c1ccc(S(=O)(=O)C(F)F)c5c1.N65.C6(=O)C3=O.N13CC[NH+]4CC1.C4CO
[ 392.1086246000899, 0.4666666666666667, 8, 3, 2, 11, 26, 5, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC6(C)CC(N)=O.[NH2+]67.C7C4=O.N14CCN3CC1.S3(=O)(=O)C5.c15ccccc1
[ 397.19040282809, 0.5555555555555556, 8, 4, 2, 9, 27, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CO6.c16ccc4nc1I.C54=O.N52.[C@H]2(CO)C3=O.O3C
[ 379.98691951599994, 0.36363636363636365, 7, 2, 1, 8, 19, 5, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
CO4.C4(=O)[C@@H]7CO.N67.C6(=O)CC3.N35.S5(=O)(=O)c1ccc2c(c1)CCCC2
[ 384.13550748800003, 0.5294117647058824, 8, 3, 2, 9, 26, 8, 0, 1, 0, 1, 1, 0, 1, 0, 0, 0 ]
CN3C.S3(=O)(=O)c1cccc5c1.N45.C4(=O)C6=O.N16CC[NH+]7CC1.C7CO
[ 385.15401732009, 0.5, 9, 3, 2, 10, 26, 5, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]