input
stringlengths
7
3.57k
mc_labels
sequencelengths
18
18
Cc1[nH]nc(C)c16.[C@H]6(C)C7=O.N17CCN4CC1.C4(=O)C5=O.N15CCOCC1
[ 377.206304344, 0.6666666666666666, 9, 1, 3, 9, 27, 2, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
Cc1[nH]nc(C)c16.[C@@H]6(C)C7=O.N17CCN4CC1.C4(=O)C5=O.N15CCOCC1
[ 377.206304344, 0.6666666666666666, 9, 1, 3, 9, 27, 2, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CC8.O8%11.C%11CS3(=O)=O.N43.C4C5=O.N56.C67.c17ccccc19.C%109.[NH+]1%10CC[C@H](O)C1
[ 400.19006848008996, 0.6111111111111112, 8, 4, 2, 9, 27, 11, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC8.O8%11.C%11CS3(=O)=O.N43.C4C5=O.N56.C67.c17ccccc19.C%109.[NH+]1%10CC[C@@H](O)C1
[ 400.19006848008996, 0.6111111111111112, 8, 4, 2, 9, 27, 11, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
Cc1cc(C)c(S3(=O)=O)c(C)c1.N13C[C@H](O)C[C@H]15.C5(=O)NO4.C4C(N)=O
[ 385.130756456, 0.5, 9, 4, 2, 10, 26, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
Cc1cc(C)c(S3(=O)=O)c(C)c1.N13C[C@@H](O)C[C@H]15.C5(=O)NO4.C4C(N)=O
[ 385.130756456, 0.5, 9, 4, 2, 10, 26, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[NH+]1CCN5CC1.C5(=O)CC9.N89.C8(=O)C3.N%103.C%106=O.c16ccc7c4c1.O4C.O7C
[ 393.21324644809, 0.5263157894736842, 9, 3, 2, 9, 28, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC4(CO)CO.N54.C56=O.[C@H]16CC(=O)N8C1.C8C3.c13ccc9c7c1.O7C.O9C
[ 380.19473661599994, 0.5789473684210527, 8, 3, 2, 8, 27, 9, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC4(CO)CO.N54.C56=O.[C@@H]16CC(=O)N8C1.C8C3.c13ccc9c7c1.O7C.O9C
[ 380.19473661599994, 0.5789473684210527, 8, 3, 2, 8, 27, 9, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
Cn1cnc6n1.c16cccc4c1.N54.C5(=O)C7.[NH+]17CCN8CC1.S8(C)(=O)=O
[ 379.15468601609, 0.4375, 9, 2, 3, 10, 26, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CN9.C9%10=O.[C@H]1%10CN%11CCO1.C%114=O.[C@@H]14C[C@@H](O)CN15.C65=O.O67.C78.c18ccccc1
[ 391.17433552, 0.5263157894736842, 9, 2, 3, 9, 28, 4, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CN9.C9%10=O.[C@@H]1%10CN%11CCO1.C%114=O.[C@@H]14C[C@@H](O)CN15.C65=O.O67.C78.c18ccccc1
[ 391.17433552, 0.5263157894736842, 9, 2, 3, 9, 28, 4, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
Cc1ccc(S5(=O)=O)cc1.N15CC[NH+]3CC1.C3C6=O.N64.C4(C)(CO)CO
[ 386.17441841608996, 0.5882352941176471, 8, 4, 2, 9, 26, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
Cc1nn(C)cc16.C76.N57.C54=O.c14ccc(S8(=O)=O)cc1.N18CCNC(=O)C1
[ 391.131425152, 0.35294117647058826, 9, 2, 3, 10, 27, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1ccc8cc1.[C@H]98CO.[NH2+]94.C4C5=O.N15CC[NH+]6CC1.C6C7=O.N17CCOCC1
[ 392.2412583441799, 0.6, 8, 4, 3, 8, 28, 7, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
c1ccc8cc1.[C@@H]98CO.[NH2+]94.C4C5=O.N15CC[NH+]6CC1.C6C7=O.N17CCOCC1
[ 392.2412583441799, 0.6, 8, 4, 3, 8, 28, 7, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CO8.c18ccccc14.O74.C7C5=O.N15CCN6CC1.S6(=O)(=O)c1ncn[nH]1
[ 381.11068970800005, 0.4, 10, 1, 3, 11, 26, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1cc2c(cc1S4(=O)=O)OCCCO2.N54.C5C(=O)NN1CCCNC1=O
[ 384.1103553599999, 0.4666666666666667, 10, 3, 3, 11, 26, 5, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
CN8.C8(=O)C5.n15cc%10cn1.N%11%10.C%11(=O)C4=O.N46.C67.C137CCCCC1.C93=O.O9C
[ 379.18556889999996, 0.5882352941176471, 10, 3, 2, 10, 27, 6, 0, 1, 0, 1, 0, 1, 1, 1, 0, 1 ]
CC7.O47.C4(=O)[C@H](C)[C@@H]3C.N63.C6(=O)C1=NN5C(=O)CC1.[C@@H]15CCS(=O)(=O)C1
[ 387.14640652, 0.75, 9, 1, 2, 10, 26, 6, 0, 0, 2, 2, 0, 0, 0, 0, 1, 1 ]
CC7.O47.C4(=O)[C@H](C)[C@H]3C.N63.C6(=O)C1=NN5C(=O)CC1.[C@@H]15CCS(=O)(=O)C1
[ 387.14640652, 0.75, 9, 1, 2, 10, 26, 6, 0, 0, 2, 2, 0, 0, 0, 0, 1, 1 ]
CC7.O47.C4(=O)[C@H](C)[C@H]3C.N63.C6(=O)C1=NN5C(=O)CC1.[C@H]15CCS(=O)(=O)C1
[ 387.14640652, 0.75, 9, 1, 2, 10, 26, 6, 0, 0, 2, 2, 0, 0, 0, 0, 1, 1 ]
CC7.O47.C4(=O)[C@H](C)[C@@H]3C.N63.C6(=O)C1=NN5C(=O)CC1.[C@H]15CCS(=O)(=O)C1
[ 387.14640652, 0.75, 9, 1, 2, 10, 26, 6, 0, 0, 2, 2, 0, 0, 0, 0, 1, 1 ]
CN6.C65=O.[C@@H]15CN4CCO1.C4(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
[ 398.11477204399995, 0.5294117647058824, 9, 1, 3, 10, 27, 5, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
CN6.C65=O.[C@H]15CN4CCO1.C4(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
[ 398.11477204399995, 0.5294117647058824, 9, 1, 3, 10, 27, 5, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
CN6.C64=O.[C@@H]14CN3CCO1.C35=O.c15cc(S(N)(=O)=O)cc(Cl)c1F
[ 379.04049748, 0.38461538461538464, 8, 3, 2, 11, 24, 3, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CN6.C64=O.[C@H]14CN3CCO1.C35=O.c15cc(S(N)(=O)=O)cc(Cl)c1F
[ 379.04049748, 0.38461538461538464, 8, 3, 2, 11, 24, 3, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CO6.C65=O.c15sccc19.N89.C8(=O)C%10=O.N%104.C4CC7.[NH+]17CCC[C@@H]13.C3(N)=O
[ 383.13836725609, 0.5, 9, 5, 2, 10, 26, 7, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CO6.C65=O.c15sccc19.N89.C8(=O)C%10=O.N%104.C4CC7.[NH+]17CCC[C@H]13.C3(N)=O
[ 383.13836725609, 0.5, 9, 5, 2, 10, 26, 7, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC9.O94.c14ccc(S8(=O)=O)cc1.N68.C6CC5=O.N15CCO[C@H]3C1.C73=O.N7C
[ 399.14640651999997, 0.5294117647058824, 9, 2, 2, 10, 27, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC9.O94.c14ccc(S8(=O)=O)cc1.N68.C6CC5=O.N15CCO[C@@H]3C1.C73=O.N7C
[ 399.14640651999997, 0.5294117647058824, 9, 2, 2, 10, 27, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CN6.C65=O.[C@@H]15CN4CCO1.C4(=O)CCS(=O)c1ccc2c(c1)OCCO2
[ 382.1198574239999, 0.5294117647058824, 8, 1, 3, 9, 26, 5, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
CN6.C65=O.[C@H]15CN4CCO1.C4(=O)CCS(=O)c1ccc2c(c1)OCCO2
[ 382.1198574239999, 0.5294117647058824, 8, 1, 3, 9, 26, 5, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
CN6.C65=O.[C@@H]15CN4CCO1.C4(=O)CCS(=O)c1ccc2c(c1)OCCO2
[ 382.1198574239999, 0.5294117647058824, 8, 1, 3, 9, 26, 5, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
CN6.C65=O.[C@H]15CN4CCO1.C4(=O)CCS(=O)c1ccc2c(c1)OCCO2
[ 382.1198574239999, 0.5294117647058824, 8, 1, 3, 9, 26, 5, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
CS7(=O)=O.N57.C5C6.c16ccc8s1.C8(=O)C4.n14nc2cnccn2c1=O
[ 381.05654596000005, 0.2857142857142857, 9, 1, 3, 11, 25, 7, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
c1n[nH]c(S4(=O)=O)n1.N14CCN5CC1.C5(=O)C8.N78.C7(=O)CC6.C16CCCC1
[ 398.17362431199996, 0.75, 10, 2, 3, 11, 27, 7, 0, 1, 1, 2, 0, 1, 1, 1, 1, 2 ]
CS(=O)(=O)c1ccccc16.N16CCN5CC1.C5(=O)C4=O.N14CCOCC1
[ 381.135841836, 0.5294117647058824, 8, 0, 3, 9, 26, 2, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CS4(=O)=O.N14CC[NH+]7CC1.C7C5=O.N59.C96.c16ccc8cc1.N18CCOC1=O
[ 397.15401732008996, 0.5294117647058824, 9, 2, 3, 10, 27, 6, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CCS8(=O)=O.N38.C3CC5.N75.C7(=O)C9=O.N92.c12ccsc14.C64=O.O6C
[ 377.07152732799995, 0.46153846153846156, 9, 3, 1, 11, 24, 8, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
Cc1nnnn14.[C@@H]4(C6C5=O.c16cccc(F)c1.N15CCO[C@H]8C1.C78=O.N7C
[ 376.165916752, 0.47058823529411764, 9, 1, 3, 10, 27, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
Cc1nnnn14.[C@H]4(C6C5=O.c16cccc(F)c1.N15CCO[C@H]8C1.C78=O.N7C
[ 376.165916752, 0.47058823529411764, 9, 1, 3, 10, 27, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
Cc1nnnn14.[C@@H]4(C6C5=O.c16cccc(F)c1.N15CCO[C@@H]8C1.C78=O.N7C
[ 376.165916752, 0.47058823529411764, 9, 1, 3, 10, 27, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
Cc1nnnn14.[C@H]4(C6C5=O.c16cccc(F)c1.N15CCO[C@@H]8C1.C78=O.N7C
[ 376.165916752, 0.47058823529411764, 9, 1, 3, 10, 27, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CCS6(=O)=O.N%106.C%10C4.N54.C58=O.N89.[C@H]19CCCN3C1=O.C37.c17ccccn1
[ 383.16272528, 0.5625, 9, 3, 2, 10, 26, 8, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CCS6(=O)=O.N%106.C%10C4.N54.C58=O.N89.[C@@H]19CCCN3C1=O.C37.c17ccccn1
[ 383.16272528, 0.5625, 9, 3, 2, 10, 26, 8, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CO5.C58=O.C183CCOCC1.C93.N79.C7(=O)CC4.N46.S6(=O)(=O)c1cccnc1
[ 385.13075645600003, 0.5625, 9, 2, 2, 10, 26, 8, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC6C.N16C(=O)c2ccc4cc2S1(=O)=O.C54=O.N15CCO[C@@H]8C1.C78=O.N7C
[ 395.115106392, 0.47058823529411764, 9, 1, 3, 10, 27, 3, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
CC6C.N16C(=O)c2ccc4cc2S1(=O)=O.C54=O.N15CCO[C@H]8C1.C78=O.N7C
[ 395.115106392, 0.47058823529411764, 9, 1, 3, 10, 27, 3, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
Cc1ccc6cc1.N16CCN5CC1.C5(=O)C7=O.N74.c14ncn8n1.C8C9=O.N9(C)C
[ 399.20188766000007, 0.42105263157894735, 10, 1, 3, 10, 29, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CN78.C7CC9.N59.C5(=O)C4.[NH2+]46.[C@H]63CO.c13c(F)cccc1F.S8(C)(=O)=O
[ 380.14501010809, 0.5333333333333333, 7, 4, 1, 10, 25, 10, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CN78.C7CC9.N59.C5(=O)C4.[NH2+]46.[C@@H]63CO.c13c(F)cccc1F.S8(C)(=O)=O
[ 380.14501010809, 0.5333333333333333, 7, 4, 1, 10, 25, 10, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
Cn1c(=O)n(C)c2nc4ccc21.N54.C5(=O)CCC(=O)NN1CCCNC1=O
[ 375.16550215200004, 0.4375, 11, 3, 3, 11, 27, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cc1c6c(C)nc2c1c(=O)[nH]n2C.C6CC7=O.N17CCO[C@@H]5C1.C45=O.N4C
[ 375.19065428, 0.5555555555555556, 9, 2, 3, 9, 27, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
Cc1c6c(C)nc2c1c(=O)[nH]n2C.C6CC7=O.N17CCO[C@H]5C1.C45=O.N4C
[ 375.19065428, 0.5555555555555556, 9, 2, 3, 9, 27, 4, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CC4.O54.C58=O.c18cccnc16.N16CCN7CC1.C7(=O)C9=O.N19CCOCC1
[ 376.17466986799997, 0.5555555555555556, 9, 0, 3, 9, 27, 3, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
C[C@@H]6C4=O.c14c(N)n(C)c(=O)n(C)c1=O.[NH+]16CCC[C@H]5C1.C15(C)OCCO1
[ 381.21324644809, 0.7222222222222222, 9, 3, 3, 9, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
C[C@H]6C4=O.c14c(N)n(C)c(=O)n(C)c1=O.[NH+]16CCC[C@@H]5C1.C15(C)OCCO1
[ 381.21324644809, 0.7222222222222222, 9, 3, 3, 9, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
C[C@H]6C4=O.c14c(N)n(C)c(=O)n(C)c1=O.[NH+]16CCC[C@H]5C1.C15(C)OCCO1
[ 381.21324644809, 0.7222222222222222, 9, 3, 3, 9, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
C[C@@H]6C4=O.c14c(N)n(C)c(=O)n(C)c1=O.[NH+]16CCC[C@@H]5C1.C15(C)OCCO1
[ 381.21324644809, 0.7222222222222222, 9, 3, 3, 9, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CN4.C45=O.[C@@H]15CN6CCO1.C6(=O)CCC7.N73.S3(=O)(=O)c1ccc(F)cc1
[ 387.12642002399997, 0.5, 8, 2, 2, 10, 26, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CN4.C45=O.[C@H]15CN6CCO1.C6(=O)CCC7.N73.S3(=O)(=O)c1ccc(F)cc1
[ 387.12642002399997, 0.5, 8, 2, 2, 10, 26, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
Cn1c(=O)n(C)c(=O)c2c1ncn25.C5CC(=O)NN1Cc2ccccc2C1=O
[ 382.138953056, 0.2777777777777778, 10, 1, 4, 10, 28, 4, 0, 0, 1, 1, 1, 2, 3, 0, 0, 0 ]
CC3(CO)CO.N63.C6(=O)CC4.N45.S5(=O)(=O)c1ccc2c(c1)OCCCO2
[ 388.13042210799995, 0.5625, 9, 4, 2, 10, 26, 8, 0, 0, 1, 1, 1, 0, 1, 0, 0, 0 ]
CO7.C7CCS4(=O)=O.N94.C9C5=O.N56.[C@H]16CCCN8C1=O.C83.c13ccccn1
[ 398.162390932, 0.5882352941176471, 9, 2, 2, 10, 27, 10, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CO7.C7CCS4(=O)=O.N94.C9C5=O.N56.[C@@H]16CCCN8C1=O.C83.c13ccccn1
[ 398.162390932, 0.5882352941176471, 9, 2, 2, 10, 27, 10, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
C[C@@H]8C5=O.N15CCS(=O)(=O)CC1.N78.C74=O.c14ccccc16.n16ccnn1
[ 377.1157750880001, 0.375, 9, 1, 3, 10, 26, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
C[C@H]8C5=O.N15CCS(=O)(=O)CC1.N78.C74=O.c14ccccc16.n16ccnn1
[ 377.1157750880001, 0.375, 9, 1, 3, 10, 26, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC8.O83.c13ccc(S7(=O)=O)cn1.N57.C5CC4=O.N14CCN6CC1.C6(C)=O
[ 384.146740868, 0.5625, 9, 1, 2, 10, 26, 7, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CN8.C86=O.[C@@H]16CN5c2ccccc2O1.C5C7.n17cnc2c1c(=O)n(C)c(=O)n2C
[ 398.170253184, 0.3684210526315789, 10, 1, 4, 10, 29, 4, 0, 0, 1, 1, 1, 2, 3, 0, 0, 0 ]
CN8.C86=O.[C@H]16CN5c2ccccc2O1.C5C7.n17cnc2c1c(=O)n(C)c(=O)n2C
[ 398.170253184, 0.3684210526315789, 10, 1, 4, 10, 29, 4, 0, 0, 1, 1, 1, 2, 3, 0, 0, 0 ]
Cn1cnc(S8(=O)=O)c1.N68.C6C7=O.N73C.c13ccc4cc1.O94.C9C5=O.O5C
[ 396.1103553599999, 0.3125, 10, 1, 2, 11, 27, 8, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC4.O54.C5(=O)C6.O69.c19ccc3cc1.N83.C8(=O)C%10=O.N1%10CCO[C@@H]7C1.C7(N)=O
[ 379.137950012, 0.4117647058823529, 10, 3, 2, 10, 27, 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%10CCO[C@H]7C1.C7(N)=O
[ 379.137950012, 0.4117647058823529, 10, 3, 2, 10, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CS9(=O)=O.N19CCN5CC1.C57=O.N74.[C@H]14CCCN6C1=O.C68.c18ccccn1
[ 395.16272528, 0.5882352941176471, 9, 1, 3, 10, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CS9(=O)=O.N19CCN5CC1.C57=O.N74.[C@@H]14CCCN6C1=O.C68.c18ccccn1
[ 395.16272528, 0.5882352941176471, 9, 1, 3, 10, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
Cc1oc2cc1S(N)(=O)=O.C62=O.N657.C5CC4=O.O4C.C7C83.O8C.O3C
[ 378.1096866639999, 0.5714285714285714, 10, 2, 1, 11, 25, 9, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0 ]
CC3C.N43.C4(=O)C6=O.N16CCN7CC1.C75=O.c15cnn(C)c1Br
[ 385.07495159999996, 0.5714285714285714, 8, 1, 2, 9, 23, 2, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
Cn1c(=O)n(C)c(=O)c2c1ncn28.C8CC6=O.N65.C57.c17ccc2[nH]c(=O)[nH]c2c1
[ 397.14985208800005, 0.2777777777777778, 11, 3, 4, 11, 29, 5, 0, 0, 0, 0, 1, 3, 4, 0, 0, 0 ]
c1cc7cc(S4(=O)=O)c1.N14CCOCC1.N57.C5(=O)C6.n16ncsc1=O
[ 384.056211612, 0.35714285714285715, 9, 1, 3, 11, 25, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
C[C@H]3CS(C)=O.N63.C65=O.c15cccc(S4(=O)=O)c1.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.c15cccc(S4(=O)=O)c1.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.c15cccc(S4(=O)=O)c1.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.c15cccc(S4(=O)=O)c1.N14CCNC(=O)C1
[ 387.092262772, 0.4666666666666667, 8, 2, 2, 10, 25, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
c1ccnc6c1.C86.N58.C5(=O)CC4.N74.C7(=O)C1=CC=CN2CCS(=O)(=O)N=C12
[ 389.115775088, 0.29411764705882354, 9, 2, 3, 10, 27, 6, 0, 0, 2, 2, 0, 1, 1, 0, 0, 0 ]
CO5.C53=O.c13sccc18.N78.C7(=O)C9=O.N94.C4C6.N16CCCS1(=O)=O
[ 375.05587726399995, 0.46153846153846156, 9, 2, 2, 11, 24, 5, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
c1ccc9c5c1.C65=O.N6%10.[C@H]1%10CC(=O)N7C1.C7C8.[NH+]18CCOCC1.n19ccnn1
[ 385.1982650800901, 0.47368421052631576, 9, 2, 4, 9, 28, 6, 0, 0, 2, 2, 1, 1, 2, 0, 2, 2 ]
c1ccc9c5c1.C65=O.N6%10.[C@@H]1%10CC(=O)N7C1.C7C8.[NH+]18CCOCC1.n19ccnn1
[ 385.1982650800901, 0.47368421052631576, 9, 2, 4, 9, 28, 6, 0, 0, 2, 2, 1, 1, 2, 0, 2, 2 ]
Cn1cnc2c1c(=O)n6c(=O)n2C.C6C7=O.N79.C98.C148CCCCC1.C54=O.O5C
[ 391.18556889999996, 0.6111111111111112, 10, 1, 3, 10, 28, 5, 0, 1, 0, 1, 0, 2, 2, 1, 0, 1 ]
C[C@@H]5CS(C)=O.N53C.S3(=O)(=O)CC2.N24.S4(=O)(=O)c1ccccc1
[ 382.06908480399994, 0.5384615384615384, 7, 1, 1, 10, 23, 9, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
C[C@H]5CS(C)=O.N53C.S3(=O)(=O)CC2.N24.S4(=O)(=O)c1ccccc1
[ 382.06908480399994, 0.5384615384615384, 7, 1, 1, 10, 23, 9, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
C[C@H]5CS(C)=O.N53C.S3(=O)(=O)CC2.N24.S4(=O)(=O)c1ccccc1
[ 382.06908480399994, 0.5384615384615384, 7, 1, 1, 10, 23, 9, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
C[C@@H]5CS(C)=O.N53C.S3(=O)(=O)CC2.N24.S4(=O)(=O)c1ccccc1
[ 382.06908480399994, 0.5384615384615384, 7, 1, 1, 10, 23, 9, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
c1cc6cc(F)c1.C56=O.N58.C8C7=O.N17CCN4CC1.S4(=O)(=O)c1ncn[nH]1
[ 396.10160224400005, 0.3333333333333333, 10, 2, 3, 12, 27, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
C[C@@H]1CN6C[C@H](C)O1.S6(=O)(=O)c1ccc5cc1.C45=O.N43.C3(C)(CO)CO
[ 386.151157552, 0.5882352941176471, 8, 3, 2, 9, 26, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[C@@H]1CN6C[C@@H](C)O1.S6(=O)(=O)c1ccc5cc1.C45=O.N43.C3(C)(CO)CO
[ 386.151157552, 0.5882352941176471, 8, 3, 2, 9, 26, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[C@H]1CN6C[C@H](C)O1.S6(=O)(=O)c1ccc5cc1.C45=O.N43.C3(C)(CO)CO
[ 386.151157552, 0.5882352941176471, 8, 3, 2, 9, 26, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC7(CO)CO.N47.C45=O.C15CCN3CC1.S3(=O)(=O)c1ccc6cc1.O6C
[ 386.151157552, 0.5882352941176471, 8, 3, 2, 9, 26, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC7.O79.c19ccc(S3(=O)=O)cn1.N483.C4C6.[NH+]16CCOCC1.C8C5=O.O5C
[ 388.15368297208994, 0.625, 9, 1, 2, 10, 26, 9, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
c1cc(S4(=O)=O)ccc17.N57.C5(=O)C6.n16ncsc1=O.N14CCOCC1
[ 384.05621161199997, 0.35714285714285715, 9, 1, 3, 11, 25, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]