input
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3.57k
mc_labels
sequencelengths
18
18
CO8.c18ccc7cc14.n14cnnn1.C67=O.N6%10.C%109.[C@H]19CCN5C1.S5(C)(=O)=O
[ 380.12667411999996, 0.4666666666666667, 10, 1, 3, 11, 26, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO8.c18ccc7cc14.n14cnnn1.C67=O.N6%10.C%109.[C@@H]19CCN5C1.S5(C)(=O)=O
[ 380.12667411999996, 0.4666666666666667, 10, 1, 3, 11, 26, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
Cc1nnc7n1C.N57.C56=O.c16ccc(S4(=O)=O)cc1.N14CCNC(=O)C1
[ 378.111024056, 0.3333333333333333, 10, 2, 3, 11, 26, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC5C.n15nnnc17.c17ccccc13.N43.C4(=O)C6=O.N68.C8CCS(N)(=O)=O
[ 395.137573152, 0.4, 11, 4, 2, 12, 27, 7, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
c1n[nH]nc16.C6CCCC7=O.N17CCN4CC1.C4(=O)C5=O.N15CCOCC1
[ 378.201553312, 0.7058823529411765, 10, 1, 3, 10, 27, 5, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
C[C@H]4CC5=O.O5C.N74.C7(=O)C9=O.N96.c16ccc3cc1.C83.[C@@H]18CC(=O)NC1=O
[ 375.143035392, 0.3888888888888889, 9, 3, 2, 9, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[C@H]4CC5=O.O5C.N74.C7(=O)C9=O.N96.c16ccc3cc1.C83.[C@H]18CC(=O)NC1=O
[ 375.143035392, 0.3888888888888889, 9, 3, 2, 9, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[C@@H]4CC5=O.O5C.N74.C7(=O)C9=O.N96.c16ccc3cc1.C83.[C@H]18CC(=O)NC1=O
[ 375.143035392, 0.3888888888888889, 9, 3, 2, 9, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[C@@H]4CC5=O.O5C.N74.C7(=O)C9=O.N96.c16ccc3cc1.C83.[C@@H]18CC(=O)NC1=O
[ 375.143035392, 0.3888888888888889, 9, 3, 2, 9, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC9.N19CCN6CC1=O.C68=O.N85.C54.c14ccc7cc1.C%107=O.N1%10CCNC(=O)C1
[ 387.19065428000005, 0.47368421052631576, 9, 2, 3, 9, 28, 4, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CC8.N18CCN3C(=O)C1=O.C3C7=O.N76C.c16ccc4cc1.O94.C9C5=O.O5C
[ 377.15868545599994, 0.4444444444444444, 9, 0, 2, 9, 27, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC3(CO)CO.N63.C6(=O)CC5.c15nc2cc(S4(=O)=O)ccc2n1C.N4(C)C
[ 398.162390932, 0.5294117647058824, 9, 3, 2, 10, 27, 8, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC(C)C7=O.N17CCCC[C@@H]16.C46=O.N14CCN5CC1.S5(=O)(=O)c1ncn[nH]1
[ 398.173624312, 0.75, 10, 1, 3, 11, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CC(C)C7=O.N17CCCC[C@H]16.C46=O.N14CCN5CC1.S5(=O)(=O)c1ncn[nH]1
[ 398.173624312, 0.75, 10, 1, 3, 11, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CO8.C8C%10.N6%10.C6(=O)C5.[NH+]15CCN7CC1.c17cc9ncn1.N19CCCC[C@H]14.C4O
[ 393.26086533609003, 0.7368421052631579, 9, 3, 3, 9, 28, 8, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CO8.C8C%10.N6%10.C6(=O)C5.[NH+]15CCN7CC1.c17cc9ncn1.N19CCCC[C@@H]14.C4O
[ 393.26086533609003, 0.7368421052631579, 9, 3, 3, 9, 28, 8, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
c1cnc6cc15.C75=O.N17CCN9CC1.C9(=O)C%11=O.N%11%10.C1%10CC1.O68.[C@H]18CCOC1
[ 388.1746698679999, 0.5789473684210527, 9, 1, 4, 9, 28, 4, 0, 1, 2, 3, 0, 1, 1, 1, 2, 3 ]
c1cnc6cc15.C75=O.N17CCN9CC1.C9(=O)C%11=O.N%11%10.C1%10CC1.O68.[C@@H]18CCOC1
[ 388.1746698679999, 0.5789473684210527, 9, 1, 4, 9, 28, 4, 0, 1, 2, 3, 0, 1, 1, 1, 2, 3 ]
Cn1cnc2c1c(=O)n7c(=O)n2C.C7C5=O.N54.C4[C@@H](O)CC6.c16ccccc1
[ 385.175004216, 0.3684210526315789, 9, 2, 3, 9, 28, 7, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
Cn1cnc2c1c(=O)n7c(=O)n2C.C7C5=O.N54.C4[C@H](O)CC6.c16ccccc1
[ 385.175004216, 0.3684210526315789, 9, 2, 3, 9, 28, 7, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
Cn1c(=O)n(C)c(=O)c2c1ncn27.C7C5=O.N54.C4[C@@H](O)CC6.c16ccccc1
[ 385.175004216, 0.3684210526315789, 9, 2, 3, 9, 28, 7, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
Cn1c(=O)n(C)c(=O)c2c1ncn27.C7C5=O.N54.C4[C@H](O)CC6.c16ccccc1
[ 385.175004216, 0.3684210526315789, 9, 2, 3, 9, 28, 7, 0, 0, 0, 0, 1, 2, 3, 0, 0, 0 ]
CC6.N16CCN5CC1=O.C57=O.N74.C14CCN8CC1.S8(=O)(=O)c1cnn(C)c1
[ 398.17362431199996, 0.6875, 10, 1, 3, 11, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
c1ccc6cc1.C6C[C@@H](O)C7.[NH+]17CCN5CC1.C5(=O)C4=O.N14CCOCC1
[ 376.22308286008996, 0.6, 7, 2, 3, 7, 27, 5, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
c1ccc6cc1.C6C[C@H](O)C7.[NH+]17CCN5CC1.C5(=O)C4=O.N14CCOCC1
[ 376.22308286008996, 0.6, 7, 2, 3, 7, 27, 5, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
Cn1cnc2c1c(=O)n5c(=O)n2C.C5C6=O.N16CCOCC2(CCOCC2)C1
[ 391.18556889999996, 0.6666666666666666, 10, 0, 4, 10, 28, 2, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
Cc1nn(C)cc16.C76.N57.C54=O.c14cccc(S8(=O)=O)c1.N18CCNC(=O)C1
[ 391.131425152, 0.35294117647058826, 9, 2, 3, 10, 27, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC3(C)C(N)=O.[NH+]13CCN6CC1.C6(=O)C8=O.N85.c15ccsc17.C47=O.O4C
[ 383.13836725609, 0.5, 9, 4, 2, 10, 26, 4, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
C[C@@H]8C6.N56.C57=O.N17CCN9CC1.C9(=O)C4=O.N14CCOCC1.c18nccs1
[ 395.16272528, 0.6470588235294118, 9, 1, 3, 10, 27, 3, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
C[C@H]8C6.N56.C57=O.N17CCN9CC1.C9(=O)C4=O.N14CCOCC1.c18nccs1
[ 395.16272528, 0.6470588235294118, 9, 1, 3, 10, 27, 3, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CC6.O68.c18ccc(S5(=O)=O)cn1.N35.C3CC4=O.N47.[C@@H]17CCS(=O)(=O)C1
[ 391.08717739199994, 0.5714285714285714, 9, 2, 2, 11, 25, 8, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC6.O68.c18ccc(S5(=O)=O)cn1.N35.C3CC4=O.N47.[C@H]17CCS(=O)(=O)C1
[ 391.08717739199994, 0.5714285714285714, 9, 2, 2, 11, 25, 8, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CN2.S2(=O)(=O)c1cc4co1.C74=O.N758.C5CC6=O.O6C.C8C93.O9C.O3C
[ 378.1096866639999, 0.5714285714285714, 10, 1, 1, 11, 25, 10, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
CC2(CO)CO.N32.C3(=O)CC4.N46.S6(=O)(=O)c1ccc7c5c1.O5C.O7C
[ 376.13042210799995, 0.5333333333333333, 9, 4, 1, 10, 25, 10, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC4.O54.C5(=O)C6.O69.c19ccc3cc1.N83.C8(=O)C%10=O.N1%10C[C@@H](C)O[C@@H]7C1.C7(N)=O
[ 393.153600076, 0.4444444444444444, 10, 3, 2, 10, 28, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC4.O54.C5(=O)C6.O69.c19ccc3cc1.N83.C8(=O)C%10=O.N1%10C[C@@H]7O[C@H](C)C1.C7(N)=O
[ 393.153600076, 0.4444444444444444, 10, 3, 2, 10, 28, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC6.O68.c18ccc(S5(=O)=O)cn1.N35.C137CCS(=O)(=O)CC1.C47=O.O4C
[ 392.07119297999986, 0.5714285714285714, 9, 1, 2, 11, 25, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC5(C)C.O65.C67=O.N74.C4C%10.O%102.c12ccc8cc1.N%118.C%11(=O)C3=O.N39.C9(CO)CO
[ 397.184900204, 0.5, 10, 5, 1, 10, 28, 8, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
C[C@H]3CC4=O.O4C.N63.C6(=O)C7=O.N17CCc2ccc(S5(=O)=O)cc21.N5C
[ 383.115106392, 0.4375, 9, 2, 2, 10, 26, 5, 0, 0, 1, 1, 1, 0, 1, 0, 0, 0 ]
C[C@@H]3CC4=O.O4C.N63.C6(=O)C7=O.N17CCc2ccc(S5(=O)=O)cc21.N5C
[ 383.115106392, 0.4375, 9, 2, 2, 10, 26, 5, 0, 0, 1, 1, 1, 0, 1, 0, 0, 0 ]
CC8.O83.c13ccc(S7(=O)=O)cn1.N17CCN4CC1.C4(=O)C6=O.N65.C5(C)C
[ 384.146740868, 0.5625, 9, 1, 2, 10, 26, 5, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CN2.S2(=O)(=O)c1ccc4o1.C74=O.N758.C5CC6=O.O6C.C8C93.O9C.O3C
[ 378.1096866639999, 0.5714285714285714, 10, 1, 1, 11, 25, 10, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
CC5.c15ccc3cc1S7(=O)=O.N17CCOCC1.C43=O.N46.C6(C)(CO)CO
[ 386.151157552, 0.5882352941176471, 8, 3, 2, 9, 26, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
Cn1nnc2cc6cnc21.C76=O.N17CCN5CC1.S5(=O)(=O)CCC4.O4C
[ 382.142324184, 0.6, 10, 0, 3, 11, 26, 6, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1ccc2c(c1)C[C@H]7OC2=O.C67=O.N16CCN5CC1.S5(=O)(=O)c1ncn[nH]1
[ 391.09503964400005, 0.375, 10, 1, 4, 11, 27, 3, 0, 0, 2, 2, 1, 1, 2, 0, 1, 1 ]
c1ccc2c(c1)C[C@@H]7OC2=O.C67=O.N16CCN5CC1.S5(=O)(=O)c1ncn[nH]1
[ 391.09503964400005, 0.375, 10, 1, 4, 11, 27, 3, 0, 0, 2, 2, 1, 1, 2, 0, 1, 1 ]
Cn1c(=O)n(C)c(=O)c2ccc5nc21.C65=O.N16CCOCC2(CCOCC2)C1
[ 388.17466986799997, 0.5789473684210527, 9, 0, 4, 9, 28, 1, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
C[C@H]3CS(C)=O.N63.C65=O.c15ccc(S4(=O)=O)cc1.N14CCNC(=O)C1
[ 387.092262772, 0.4666666666666667, 8, 2, 2, 10, 25, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[C@H]3CS(C)=O.N63.C65=O.c15ccc(S4(=O)=O)cc1.N14CCNC(=O)C1
[ 387.092262772, 0.4666666666666667, 8, 2, 2, 10, 25, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[C@@H]3CS(C)=O.N63.C65=O.c15ccc(S4(=O)=O)cc1.N14CCNC(=O)C1
[ 387.092262772, 0.4666666666666667, 8, 2, 2, 10, 25, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[C@@H]3CS(C)=O.N63.C65=O.c15ccc(S4(=O)=O)cc1.N14CCNC(=O)C1
[ 387.092262772, 0.4666666666666667, 8, 2, 2, 10, 25, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC6.O56.C5(=O)C%10.O%103.c13ccc7cc1.N87.C8(=O)C%11=O.N%119.C9C4=O.N14CCOCC1
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Cn1ncc2c5ncnc21.N15CCN7CC1.C76=O.[C@H]16CCCCS1(=O)=O
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Cn1ncc2c5ncnc21.N15CCN7CC1.C76=O.[C@@H]16CCCCS1(=O)=O
[ 378.14740956399993, 0.625, 9, 0, 4, 10, 26, 2, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
CO7.c17cc8cc6c1.O8C.C56=O.N15CCN4CC1.S4(=O)(=O)c1ncn[nH]1
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c1cc2c(cc17OCO2.C7C6=O.N16CCN5CC1.S5(=O)(=O)c1ncn[nH]1
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c1cc7ccc18.C68=O.N16CCN5CC1.S5(=O)(=O)c1ncn[nH]1.n17ccnn1
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CC8.O84.c14ccc(S6(=O)=O)cn1.N16CCN5CC1.C5(=O)C7=O.N17CCCC1
[ 396.146740868, 0.5882352941176471, 9, 0, 3, 10, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CC5C.n15nnnc17.c17ccccc13.N43.C4(=O)C6=O.N68.C8CS(N)(=O)=O
[ 381.121923088, 0.35714285714285715, 11, 4, 2, 12, 26, 6, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CN73.c13ccc4cc1.O94.C9C5=O.O5C.C7(=O)C6.[NH+]16CCN8CC1.S8(C)(=O)=O
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CO7.c17cccc8c16.C6C5=O.N15CCN4CC1.S4(=O)(=O)c1ncn[nH]1.O8C
[ 395.12633977200005, 0.4375, 10, 1, 3, 11, 27, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
C[NH+]4%10.C4C6.N56.C5(=O)C8=O.N83.c13ccccc17.C97.N19CCNC1=O.C%10C%11.O%11C
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Cc1cc(C)nc6n1.S46.C4C7=O.N17CCN5CC1.S5(=O)(=O)c1ncn[nH]1
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c1n[nH]c(S4(=O)=O)n1.N14CCN5CC1.C5(=O)C8.N78.C7(=O)C6.C16CCCCC1
[ 398.17362431199996, 0.75, 10, 2, 3, 11, 27, 6, 0, 1, 1, 2, 0, 1, 1, 1, 1, 2 ]
CS9(=O)=O.N19CCC[C@@H]6C1.N56.C5(=O)C7=O.N74.c14cnn8n1.c18ccccc1
[ 392.1266741200001, 0.375, 10, 2, 3, 11, 27, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CS9(=O)=O.N19CCC[C@H]6C1.N56.C5(=O)C7=O.N74.c14cnn8n1.c18ccccc1
[ 392.1266741200001, 0.375, 10, 2, 3, 11, 27, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC(C)C[C@H]3C6=O.N16CCN5CC1.S5(=O)(=O)c1ncn[nH]1.N73.C47=O.O4C
[ 388.152888868, 0.7142857142857143, 11, 2, 2, 12, 26, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC4.N14CCN5CC1=O.C5(=O)C8.c18occc19.C79=O.N17CCN6C(=O)C1.C6C
[ 390.190319932, 0.5789473684210527, 9, 0, 3, 9, 28, 5, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CC17OCCO1.[C@@H]17CCCN6C1.C6(=O)C5.n15c(=O)c2c(ncn2C)n(C)c1=O
[ 391.1855689000001, 0.6666666666666666, 10, 0, 4, 10, 28, 3, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
CC17OCCO1.[C@H]17CCCN6C1.C6(=O)C5.n15c(=O)c2c(ncn2C)n(C)c1=O
[ 391.1855689000001, 0.6666666666666666, 10, 0, 4, 10, 28, 3, 0, 0, 2, 2, 0, 2, 2, 0, 2, 2 ]
CO3.C36=O.c16cc(Br)c(F)cc14.N54.C5(=O)C7=O.N72.C2(CO)CO
[ 392.0019264879999, 0.3076923076923077, 8, 4, 1, 10, 23, 5, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC(C)[C@@H]6C5=O.N15CCN4CC1.S4(=O)(=O)c1ncn[nH]1.N16CCCC1=O
[ 384.157974248, 0.7333333333333333, 10, 1, 3, 11, 26, 5, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CC(C)[C@H]6C5=O.N15CCN4CC1.S4(=O)(=O)c1ncn[nH]1.N16CCCC1=O
[ 384.157974248, 0.7333333333333333, 10, 1, 3, 11, 26, 5, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
Cc1[nH+]c(S8(=O)=O)cn1C.N18CCC4CC1.C54=O.N57.[C@@]176CCOC1.C6O
[ 387.16966738408996, 0.75, 9, 3, 3, 10, 26, 5, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
Cc1[nH+]c(S8(=O)=O)cn1C.N18CCC4CC1.C54=O.N57.[C@]176CCOC1.C6O
[ 387.16966738408996, 0.75, 9, 3, 3, 10, 26, 5, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CC4.N54.C5(=O)[C@@H]6C.N86.C8(=O)C%10=O.N%103.c13ccc(S9(=O)=O)cc1.N97.C17CC1
[ 382.131090804, 0.4375, 9, 4, 2, 10, 26, 7, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]
CC4.N54.C5(=O)[C@H]6C.N86.C8(=O)C%10=O.N%103.c13ccc(S9(=O)=O)cc1.N97.C17CC1
[ 382.131090804, 0.4375, 9, 4, 2, 10, 26, 7, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]
CC9.O94.c14ccc(S6(=O)=O)cn1.N16CCN5CC1.C5(=O)C7=O.N78.C18CC1
[ 382.131090804, 0.5625, 9, 1, 3, 10, 26, 5, 0, 1, 1, 2, 0, 1, 1, 1, 1, 2 ]
C[C@H]1CN6CCN13.S3(C)(=O)=O.C6(=O)C8=O.N85.c15ccsc17.C47=O.O4C
[ 389.07152732799995, 0.5, 9, 1, 2, 11, 25, 3, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC3.N13CCN6CC1=O.C68=O.N84.C45.c15cccc(S9(=O)=O)c1.N79.C7C%10.O%10C
[ 398.16239093199994, 0.5294117647058824, 9, 2, 2, 10, 27, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
c1ccc8cc1.n18ncc6n1.N56.C5(=O)C7=O.N79.C9C4.N14CCCS1(=O)=O
[ 378.11102405599996, 0.3333333333333333, 10, 2, 3, 11, 26, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC3.N13CCN4CC1=O.C4(=O)C6=O.N67.c17ccc(F)cc15.C5S(C)(=O)=O
[ 385.11076995999997, 0.4375, 8, 1, 2, 10, 26, 4, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC5.N15CCN%10CC1=O.C%10(=O)C4=O.N46.c16ccc3c9c1.C79=O.O7C.C83=O.O8C
[ 391.1379500119999, 0.3888888888888889, 10, 1, 2, 10, 28, 4, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC9.N59.C5(=O)C4.O46.c16cccc3c1.N83.C8(=O)C%10=O.N1%10CCN7C(=O)C1.C7C
[ 376.174669868, 0.4444444444444444, 9, 2, 2, 9, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC4.O54.C5(=O)C6.O6%10.c1%10ccc7cc1.N87.C8(=O)C%11=O.N%113.C3C9.[NH+]19CCNC(=O)C1
[ 393.17686094009, 0.4444444444444444, 10, 4, 2, 10, 28, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC6.O76.C7(=O)C%10.O%103.c13ccc5cc1.N85.C8(=O)C%11=O.N1%11CC[C@@H]9C1.N49.C4(N)=O
[ 378.153934424, 0.4117647058823529, 10, 4, 2, 10, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC6.O76.C7(=O)C%10.O%103.c13ccc5cc1.N85.C8(=O)C%11=O.N1%11CC[C@H]9C1.N49.C4(N)=O
[ 378.153934424, 0.4117647058823529, 10, 4, 2, 10, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC6.N16CCN5CC1=O.C5(=O)C7=O.N74.c14ccc9c8c1.n18nnnc1C.O9C
[ 387.1655021520001, 0.4117647058823529, 11, 1, 3, 11, 28, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1cc2c(cc18S(=O)(=O)N4C2=O.C58=O.N57.C7(CO)CO.C46.[C@H]16CCCO1
[ 384.09912197999995, 0.5, 9, 3, 3, 10, 26, 6, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
c1cc2c(cc18S(=O)(=O)N4C2=O.C58=O.N57.C7(CO)CO.C46.[C@@H]16CCCO1
[ 384.09912197999995, 0.5, 9, 3, 3, 10, 26, 6, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
CC4C.N54.C5(=O)C6.N86.C8(=O)C%10=O.N%103.c13ccc(S9(=O)=O)cc1.N97.C17CC1
[ 382.131090804, 0.4375, 9, 4, 2, 10, 26, 7, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]
Cn1nnc2cc6cnc21.C56=O.N57.C7CS4(=O)=O.N94.C98.[C@H]18CCCCO1
[ 382.142324184, 0.6, 10, 2, 3, 11, 26, 7, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cn1nnc2cc6cnc21.C56=O.N57.C7CS4(=O)=O.N94.C98.[C@@H]18CCCCO1
[ 382.142324184, 0.6, 10, 2, 3, 11, 26, 7, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cc1nnnn13.c13cc8ccc14.O4C.N78.C7(=O)C9=O.N96.[C@@H]6(C)CC5=O.O5C
[ 376.14951773999996, 0.375, 11, 2, 2, 11, 27, 6, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cc1nnnn13.c13cc8ccc14.O4C.N78.C7(=O)C9=O.N96.[C@H]6(C)CC5=O.O5C
[ 376.14951773999996, 0.375, 11, 2, 2, 11, 27, 6, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC%10.N%1049.C4CC6.N56.C5(=O)C8=O.N83.c13cnn7n1.c17ccccc1.S9(C)(=O)=O
[ 394.14232418399996, 0.375, 10, 2, 2, 11, 27, 8, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC7.N17CCN4CC1=O.C4(=O)C6=O.N63.c13ccc(C)c5c1.N85.S8(C)(=O)=O
[ 382.13109080399994, 0.4375, 9, 2, 2, 10, 26, 4, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC9(C)C.O59.C5(=O)C4.N74.C7(=O)C6.[NH+]16CCN8CC1.c18ccc3cn1.C3(N)=O
[ 378.21358079609, 0.5555555555555556, 9, 4, 2, 9, 27, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
Cn1cc7cn1.N17CCN6CC1=O.C69=O.c19ccc8c5c1.n15cnnn1.O8C
[ 382.15018643600007, 0.29411764705882354, 11, 0, 4, 11, 28, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
CC(C)C5=O.N54.C4C6.N86.C8(=O)C%10=O.N%103.c13ccc(S9(=O)=O)cc1.N97.C17CC1
[ 396.146740868, 0.47058823529411764, 9, 4, 2, 10, 27, 8, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]