input
stringlengths
7
3.57k
mc_labels
sequencelengths
18
18
C1CS(=O)(=O)C[C@H]16.N967.C17CC1.C9(=O)C8.n18c(O)c2c(c1O)[C@H]1C=C[C@H]2C1
[ 378.12494280399994, 0.6111111111111112, 7, 2, 5, 8, 26, 4, 0, 3, 1, 4, 0, 1, 1, 1, 1, 2 ]
Cc1cc6no1.N76.C7(=O)C5.N45C.C4(=O)C1=CC=CN2CCS(=O)(=O)N=C12
[ 379.09503964399994, 0.3333333333333333, 10, 1, 3, 11, 26, 4, 0, 0, 2, 2, 0, 1, 1, 0, 0, 0 ]
c1cc2c(cc17OCCO2.C67=O.N16CCN5CC1.S5(=O)(=O)c1ncn[nH]1
[ 379.09503964400005, 0.4, 10, 1, 4, 11, 26, 3, 0, 0, 2, 2, 1, 1, 2, 0, 1, 1 ]
c1cc7c2c(c1)OCCO2.C67=O.N16CCN5CC1.S5(=O)(=O)c1ncn[nH]1
[ 379.09503964400005, 0.4, 10, 1, 4, 11, 26, 3, 0, 0, 2, 2, 1, 1, 2, 0, 1, 1 ]
CCCS3(=O)=O.N35.c15cccc7c1.N47.C4(=O)C6=O.N16CC[NH+]8CC1.C8CO
[ 399.16966738409, 0.5294117647058824, 9, 4, 2, 10, 27, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC5.N15CCN4CC1=O.S4(=O)(=O)c1ccc(S3(=O)=O)cc1.N3(C)C
[ 375.09226277199997, 0.5, 8, 0, 2, 10, 24, 5, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
c1n[nH]c(S4(=O)=O)n1.N14CCN6CC1.C6(=O)C5.[C@H]15CSCCS1
[ 377.06500246800005, 0.75, 8, 1, 3, 11, 23, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
c1n[nH]c(S4(=O)=O)n1.N14CCN6CC1.C6(=O)C5.[C@@H]15CSCCS1
[ 377.06500246800005, 0.75, 8, 1, 3, 11, 23, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CN5C.C5(=O)C4.O46.c16cccc3c1.N73.C7(=O)C9=O.N19CC[NH+]8CC1.C8CO
[ 379.19759638409005, 0.5, 9, 3, 2, 9, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
c1cc(S3(=O)=O)ccc15.N15CCCS1(=O)=O.N73.C7CC4.O46.C6CO
[ 378.09192842399995, 0.5714285714285714, 8, 2, 2, 10, 24, 9, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[NH+]4C.C4C5=O.N58.c18ccc3cc1.N73.C7(=O)C9=O.N19CC[NH+]6CC1.C6CO
[ 379.22085724818004, 0.5, 9, 5, 2, 9, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[C@@]15CCO[C@H]17.C17CC1.N85.C8(=O)CC6.n16cnc2c1c(=O)n(C)c(=O)n2C
[ 375.19065428000005, 0.6666666666666666, 9, 1, 4, 9, 27, 5, 0, 1, 1, 2, 0, 2, 2, 1, 1, 2 ]
C[C@]15CCO[C@@H]17.C17CC1.N85.C8(=O)CC6.n16cnc2c1c(=O)n(C)c(=O)n2C
[ 375.19065428000005, 0.6666666666666666, 9, 1, 4, 9, 27, 5, 0, 1, 1, 2, 0, 2, 2, 1, 1, 2 ]
C[C@]15CCO[C@H]17.C17CC1.N85.C8(=O)CC6.n16cnc2c1c(=O)n(C)c(=O)n2C
[ 375.19065428000005, 0.6666666666666666, 9, 1, 4, 9, 27, 5, 0, 1, 1, 2, 0, 2, 2, 1, 1, 2 ]
C[C@@]15CCO[C@@H]17.C17CC1.N85.C8(=O)CC6.n16cnc2c1c(=O)n(C)c(=O)n2C
[ 375.19065428000005, 0.6666666666666666, 9, 1, 4, 9, 27, 5, 0, 1, 1, 2, 0, 2, 2, 1, 1, 2 ]
c1c(Br)cc(S5(=O)=O)c2c1CCO2.N435.C4C(N)=O.C3C(N)=O
[ 390.983753648, 0.3333333333333333, 8, 4, 2, 10, 22, 6, 0, 0, 1, 1, 1, 0, 1, 0, 0, 0 ]
Cc1ccc6c(C)n1.N56.C5(=O)C7=O.N17CC[NH+]4CC1.C4C8=O.N18CCOCC1
[ 390.21358079608996, 0.5789473684210527, 9, 2, 3, 9, 28, 3, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CN1C[C@H]6CC1=O.N56.C5(=O)C7=O.N74.c14ccc(S9(=O)=O)cc1.N98.C18CC1
[ 380.11544074, 0.4375, 9, 3, 3, 10, 26, 5, 0, 1, 1, 2, 1, 0, 1, 1, 1, 2 ]
CN1C[C@@H]6CC1=O.N56.C5(=O)C7=O.N74.c14ccc(S9(=O)=O)cc1.N98.C18CC1
[ 380.11544074, 0.4375, 9, 3, 3, 10, 26, 5, 0, 1, 1, 2, 1, 0, 1, 1, 1, 2 ]
CC9.N79.C7(=O)C4.O46.c16ccc5cc1.N85.C8(=O)C%10=O.N1%10CC[NH+]3CC1.C3CO
[ 379.19759638409005, 0.5, 9, 4, 2, 9, 27, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC9.N94.S4(=O)(=O)[C@@H]1CCN5C1.C5(=O)C7=O.N76.c16cnn8n1.c18ccccc1
[ 392.1266741200001, 0.375, 10, 2, 3, 11, 27, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC9.N94.S4(=O)(=O)[C@H]1CCN5C1.C5(=O)C7=O.N76.c16cnn8n1.c18ccccc1
[ 392.1266741200001, 0.375, 10, 2, 3, 11, 27, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC5.N15CCN6CC1=O.C64=O.c14ccc(S(=O)(=O)CC3=O)cc1.N3(C)C
[ 381.135841836, 0.47058823529411764, 8, 0, 2, 9, 26, 5, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CO7.c17ccc6c8c1.O8C.C56=O.N15CCN4CC1.S4(=O)(=O)c1ncn[nH]1
[ 381.11068970800005, 0.4, 10, 1, 3, 11, 26, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
C[C@]18NC(=O)N4C1=O.C4C5=O.N59.[C@@]196CCOC1.C6O.c18ccc7cc1.O7C
[ 377.158685456, 0.5, 9, 3, 3, 9, 27, 6, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
C[C@]18NC(=O)N4C1=O.C4C5=O.N59.[C@]196CCOC1.C6O.c18ccc7cc1.O7C
[ 377.158685456, 0.5, 9, 3, 3, 9, 27, 6, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
C[C@@]18NC(=O)N4C1=O.C4C5=O.N59.[C@@]196CCOC1.C6O.c18ccc7cc1.O7C
[ 377.158685456, 0.5, 9, 3, 3, 9, 27, 6, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
C[C@@]18NC(=O)N4C1=O.C4C5=O.N59.[C@]196CCOC1.C6O.c18ccc7cc1.O7C
[ 377.158685456, 0.5, 9, 3, 3, 9, 27, 6, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
c1ccc6c8c1.C58=O.N15CCOCC1.N76.C7(=O)C9=O.N19CC[NH+]4CC1.C4CO
[ 391.19759638409005, 0.5263157894736842, 9, 3, 3, 9, 28, 4, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
C[C@]15NC(=O)N(NC(=O)C3C1=O.[NH2+]36.C6(C)(C)CC(N)=O.c15cccc4c1.O4C
[ 392.19284535209, 0.4444444444444444, 10, 6, 2, 10, 28, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[C@@]15NC(=O)N(NC(=O)C3C1=O.[NH2+]36.C6(C)(C)CC(N)=O.c15cccc4c1.O4C
[ 392.19284535209, 0.4444444444444444, 10, 6, 2, 10, 28, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
c1c4cc(F)cc16.N14CCOCC1.N56.C5(=O)C7=O.N17CC[NH+]8CC1.C8CO
[ 381.19325995209, 0.5555555555555556, 8, 3, 3, 9, 27, 4, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
Cc1ccc5c(O)c1.C65=O.N63.C3CC8=O.N18CCNC(=O)[C@H]17.C7C4=O.O4C
[ 377.15868545599994, 0.4444444444444444, 9, 3, 2, 9, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
Cc1ccc5c(O)c1.C65=O.N63.C3CC8=O.N18CCNC(=O)[C@@H]17.C7C4=O.O4C
[ 377.15868545599994, 0.4444444444444444, 9, 3, 2, 9, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
c1cc(S(=O)(=O)C(F)F)ccc15.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 ]
CC3.N13CC[NH+]6CC1=O.[C@@H]6(C)C4=O.N47.C7C5.c15ccc(S(N)(=O)=O)cc1
[ 383.17475276409004, 0.5294117647058824, 8, 4, 2, 9, 26, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC3.N13CC[NH+]6CC1=O.[C@H]6(C)C4=O.N47.C7C5.c15ccc(S(N)(=O)=O)cc1
[ 383.17475276409004, 0.5294117647058824, 8, 4, 2, 9, 26, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
c1ccc7cc1.n17ncc9n1.N69.C6(=O)C8=O.N18CCN5CC1.c15nc(N)ns1
[ 399.1225917840001, 0.25, 11, 3, 4, 12, 28, 3, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
CCS6(=O)=O.N64.c14ccc(S2(=O)=O)cc1F.N52.[C@@H]5(CO)C3=O.O3C
[ 384.04612110399995, 0.4166666666666667, 9, 3, 1, 12, 24, 8, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CCS6(=O)=O.N64.c14ccc(S2(=O)=O)cc1F.N52.[C@H]5(CO)C3=O.O3C
[ 384.04612110399995, 0.4166666666666667, 9, 3, 1, 12, 24, 8, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC3C.n13nnnc16.c16ccccc19.N59.C5(=O)C8=O.N87.C7CC%10=O.N%104.C4(N)=O
[ 388.16075112, 0.3125, 12, 5, 2, 12, 28, 6, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC9(C)C.O59.C5(=O)C4.N74.C7(=O)C6.[NH+]16CCN8CC1.c18ncccc13.C3(N)=O
[ 378.21358079609, 0.5555555555555556, 9, 4, 2, 9, 27, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
Cc1ccc9cc1S7(=O)=O.N74.C14CC1.N69.C68=O.N8%10.C%10C5.[NH+]15CCNC(=O)C1
[ 396.17000173209004, 0.5294117647058824, 9, 5, 3, 10, 27, 7, 0, 1, 1, 2, 1, 0, 1, 1, 1, 2 ]
CC9.[NH+]19CCC8CC1.n18nccc16.N56.C5(=O)C7=O.N17CC[NH+]4CC1.C4CO
[ 380.25249172417995, 0.7222222222222222, 9, 4, 3, 9, 27, 5, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CN4C.c14nnc8o1.c18ccc6cc1.N56.C5(=O)C7=O.N17CC[NH+]9CC1.C9CO
[ 389.19317970009, 0.4444444444444444, 10, 3, 3, 10, 28, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
Cc1ccc5cc1S3(=O)=O.N3(C)C.N45.C4(=O)C6=O.N16CC[NH+]7CC1.C7CO
[ 399.16966738409, 0.5294117647058824, 9, 3, 2, 10, 27, 5, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC8C.O83.C3CS5(=O)=O.N15CCN4CC1.C46=O.N67.c17nccn(C)c1=O
[ 387.15763990000005, 0.6666666666666666, 10, 1, 2, 11, 26, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC7C.O78.C8CS4(=O)=O.N14CCN5CC1.C56=O.c16cnc2c(c1)nnn2C
[ 396.1579742480001, 0.625, 10, 0, 3, 11, 27, 6, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO8.c18cccc4c1.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 ]
c1cc(S4(=O)=O)ccc16.N56.C5(=O)C7=O.N17CC[NH+]9CC1.C9CO.N48.C18CC1
[ 397.15401732008996, 0.5294117647058824, 9, 4, 3, 10, 27, 6, 0, 1, 1, 2, 1, 0, 1, 1, 1, 2 ]
c1cc4ccc18.C68.N16CCOC1=O.N54.C5(=O)C7=O.N17CC[NH+]9CC1.C9CO
[ 377.18194632009005, 0.5, 9, 3, 3, 9, 27, 5, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CO7.c17ccc6cc18.O8C.C6C5=O.N15CCN4CC1.S4(=O)(=O)c1ncn[nH]1
[ 395.12633977200005, 0.4375, 10, 1, 3, 11, 27, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO6.C6C%10.O7%10.C78=O.N85.c15cccc9c1.N%119.C%11(=O)C4=O.N14CC[NH+]3CC1.C3CO
[ 395.19251100409, 0.5, 10, 4, 2, 10, 28, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC4C.N54.C57=O.N17CCC[C@H]18.C98=O.N19CCN6CC1.S6(=O)(=O)c1ncn[nH]1
[ 399.16887328, 0.7333333333333333, 11, 2, 3, 12, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CN3C.S3(=O)(=O)c1cccc(S5(=O)=O)c1.N15CC[NH+]4CC1.C4CCO
[ 392.13083935209, 0.6, 8, 2, 2, 10, 25, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC5C.O5%10.C%10C2.N72.C7(=O)C%11=O.N%116.c16ccc8cc1.C8C3=O.N34.C4C9=O.O9C
[ 379.17433552, 0.4444444444444444, 9, 3, 1, 9, 27, 9, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
Cn1cnc(S8(=O)=O)c1.N78.C7C5=O.N56C.c16ccc4nc1.N14CCOCC1
[ 394.142324184, 0.4375, 10, 1, 3, 11, 27, 6, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CO9.c19ccc6cc18.N18CCOC1=O.N56.C5(=O)C7=O.N17CC[NH+]4CC1.C4CO
[ 393.17686094009, 0.5, 10, 3, 3, 10, 28, 5, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
Cc1ccc5c(O)c1.C45=O.N48.C8CC6=O.N16CCC[C@H]7C1.C37.N3S(N)(=O)=O
[ 398.162390932, 0.5294117647058824, 9, 5, 2, 10, 27, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
Cc1ccc5c(O)c1.C45=O.N48.C8CC6=O.N16CCC[C@@H]7C1.C37.N3S(N)(=O)=O
[ 398.162390932, 0.5294117647058824, 9, 5, 2, 10, 27, 7, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC4.O46.c16ccc7cc13.N53.C5(=O)C8=O.N18CC[NH+]9CC1.C9CO.C%107=O.N%10(C)C
[ 393.21324644809, 0.5263157894736842, 9, 3, 2, 9, 28, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[C@H]1CN4CCO1.c14ccc6cc1.N56.C5(=O)C7=O.N17CC[NH+]8CC1.C8CO
[ 377.21833182809, 0.5789473684210527, 8, 3, 3, 8, 27, 4, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
C[C@@H]1CN4CCO1.c14ccc6cc1.N56.C5(=O)C7=O.N17CC[NH+]8CC1.C8CO
[ 377.21833182809, 0.5789473684210527, 8, 3, 3, 8, 27, 4, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CS5(=O)=O.N15CCC[C@@H]19.C%109.N6%10.C6(=O)C8=O.N87.c17cnn4n1.c14ccccc1
[ 392.1266741200001, 0.375, 10, 2, 3, 11, 27, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
Cn1cc(S(N)(=O)=O)cc15.C65=O.N63.C3[C@H](O)C4=O.O48.C87.c17ccccc1
[ 381.099456328, 0.25, 9, 4, 2, 10, 26, 7, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
Cn1cc(S(N)(=O)=O)cc15.C65=O.N63.C3[C@@H](O)C4=O.O48.C87.c17ccccc1
[ 381.099456328, 0.25, 9, 4, 2, 10, 26, 7, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CO4.C43=O.c13csc(S7(=O)=O)c1.N17CCC[C@H]5C1.C65.N6S(N)(=O)=O
[ 397.04359832800003, 0.5833333333333334, 9, 3, 2, 12, 24, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CO4.C43=O.c13csc(S7(=O)=O)c1.N17CCC[C@@H]5C1.C65.N6S(N)(=O)=O
[ 397.04359832800003, 0.5833333333333334, 9, 3, 2, 12, 24, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CCS3(=O)=O.N35.c15ccc7cc1C.N47.C4(=O)C6=O.N16CC[NH+]8CC1.C8CO
[ 399.16966738409, 0.5294117647058824, 9, 4, 2, 10, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC3.N13CC[NH+]6CC1=O.C6CC4=O.N47.C7C5.c15ccc(S(N)(=O)=O)cc1
[ 383.17475276409004, 0.5294117647058824, 8, 4, 2, 9, 26, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC8C.N85.S5(=O)(=O)c1ccc7cc1.N47.C4(=O)C6=O.N16CC[NH+]3CC1.C3CO
[ 399.16966738409, 0.5294117647058824, 9, 4, 2, 10, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC9.n19cnnc14.c14ccccc15.N65.C6(=O)C8=O.N18CCO[C@H]7C1.C%107=O.N%10C
[ 386.170253184, 0.3888888888888889, 10, 2, 3, 10, 28, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC9.n19cnnc14.c14ccccc15.N65.C6(=O)C8=O.N18CCO[C@@H]7C1.C%107=O.N%10C
[ 386.170253184, 0.3888888888888889, 10, 2, 3, 10, 28, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO6.c16ccc(S(=O)(=O)CCC5=O)cc12.O2C.N54.[C@H]4(CO)C3=O.O3C
[ 375.098787632, 0.4666666666666667, 9, 2, 1, 10, 25, 9, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
C1CS(=O)(=O)C[C@@H]15.N756.C16CC1.C7(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
[ 385.07661270799997, 0.6, 8, 0, 4, 10, 25, 3, 0, 1, 3, 4, 0, 0, 0, 1, 1, 2 ]
C1CS(=O)(=O)C[C@H]15.N756.C16CC1.C7(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
[ 385.07661270799997, 0.6, 8, 0, 4, 10, 25, 3, 0, 1, 3, 4, 0, 0, 0, 1, 1, 2 ]
CO4.C43=O.c13ccc(S7(=O)=O)s1.N17CCC[C@H]5C1.C65.N6S(N)(=O)=O
[ 397.04359832800003, 0.5833333333333334, 9, 3, 2, 12, 24, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CO4.C43=O.c13ccc(S7(=O)=O)s1.N17CCC[C@@H]5C1.C65.N6S(N)(=O)=O
[ 397.04359832800003, 0.5833333333333334, 9, 3, 2, 12, 24, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC4.N14CCN6C(=O)C1=O.C6C5=O.N58C.c18ccc7nc1.N17CCOCC1
[ 375.19065428000005, 0.5555555555555556, 9, 0, 3, 9, 27, 5, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
C[NH+]7C.C7C8.N584.[C@H]14CCS(=O)(=O)C1.C5(=O)C6.n16c(=O)cnc2ccccc21
[ 393.15910270009, 0.5, 8, 1, 3, 9, 27, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
C[NH+]7C.C7C8.N584.[C@@H]14CCS(=O)(=O)C1.C5(=O)C6.n16c(=O)cnc2ccccc21
[ 393.15910270009, 0.5, 8, 1, 3, 9, 27, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC5.N15CCN6CC1=O.C6(=O)[C@@H]3[C@H](C)O.N34.S4(=O)(=O)c1ccc(C)cc1
[ 383.1514919, 0.5294117647058824, 8, 2, 2, 9, 26, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC5.N15CCN6CC1=O.C6(=O)[C@@H]3[C@@H](C)O.N34.S4(=O)(=O)c1ccc(C)cc1
[ 383.1514919, 0.5294117647058824, 8, 2, 2, 9, 26, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC5.N15CCN6CC1=O.C6(=O)[C@H]3[C@@H](C)O.N34.S4(=O)(=O)c1ccc(C)cc1
[ 383.1514919, 0.5294117647058824, 8, 2, 2, 9, 26, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC5.N15CCN6CC1=O.C6(=O)[C@H]3[C@H](C)O.N34.S4(=O)(=O)c1ccc(C)cc1
[ 383.1514919, 0.5294117647058824, 8, 2, 2, 9, 26, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
Cc1c8cnn1C.[C@@H]98C.[NH2+]94.C4C5=O.N15CC[NH+]6CC1.C6C7=O.N17CCOCC1
[ 394.26814178817995, 0.7368421052631579, 9, 3, 3, 9, 28, 6, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
Cc1c8cnn1C.[C@H]98C.[NH2+]94.C4C5=O.N15CC[NH+]6CC1.C6C7=O.N17CCOCC1
[ 394.26814178817995, 0.7368421052631579, 9, 3, 3, 9, 28, 6, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CC6.N16CCN5CC1=O.C59=O.c19ccc4o1.C74=O.N17CCN8C(=O)C1.C8C
[ 376.174669868, 0.5555555555555556, 9, 0, 3, 9, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
Cn1cnc2c1c(=O)n8c(=O)n2C.C8C6=O.N16CC[NH+]5CC1.C57.c17ccco1
[ 387.17752963609, 0.4444444444444444, 10, 1, 4, 10, 28, 4, 0, 0, 1, 1, 0, 3, 3, 0, 1, 1 ]
CC19COC1.C59.n15cc%10nn1.C6%10=O.N68.C8CC7.n17nc2n(c1=O)CCCC2
[ 375.20188766000007, 0.7058823529411765, 10, 1, 4, 10, 27, 7, 0, 0, 2, 2, 0, 2, 2, 0, 1, 1 ]
Cc1c4[nH]c3c16.C4(C)=O.C3C9=O.N19CCNC(=O)[C@H]18.C8C5=O.O5C.C76=O.O7C
[ 393.1536000759999, 0.5, 10, 2, 2, 10, 28, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
Cc1c4[nH]c3c16.C4(C)=O.C3C9=O.N19CCNC(=O)[C@@H]18.C8C5=O.O5C.C76=O.O7C
[ 393.1536000759999, 0.5, 10, 2, 2, 10, 28, 6, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC6.N16CCN7CC1=O.C7(=O)CCC4=O.N45.c15ccc2c(n1)n(C)c(=O)n2C
[ 388.18590324800005, 0.5, 10, 1, 3, 10, 28, 5, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
c1cnc7cc16.C56=O.N15CCN4CC1.C4CS(N)(=O)=O.O78.[C@H]18CCOC1
[ 384.14674086799994, 0.625, 9, 2, 3, 10, 26, 6, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
c1cnc7cc16.C56=O.N15CCN4CC1.C4CS(N)(=O)=O.O78.[C@@H]18CCOC1
[ 384.14674086799994, 0.625, 9, 2, 3, 10, 26, 6, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CO%11.C%11C%10.N6%10.C6(=O)C4.[NH+]14CCN9CC1.C97=O.c17ccnc5c1.O58.[C@H]18CCOC1
[ 393.21324644809, 0.631578947368421, 9, 2, 3, 9, 28, 8, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CO%11.C%11C%10.N6%10.C6(=O)C4.[NH+]14CCN9CC1.C97=O.c17ccnc5c1.O58.[C@@H]18CCOC1
[ 393.21324644809, 0.631578947368421, 9, 2, 3, 9, 28, 8, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
c1c(Br)cc(S5(=O)=O)c2c1CCO2.N35.C3C6=O.N64.C4C(=O)[O-]
[ 390.9604927839099, 0.3333333333333333, 8, 2, 2, 10, 22, 6, 0, 0, 1, 1, 1, 0, 1, 0, 0, 0 ]
Cc1nn5nc13.c15ccc6cc1.O%106.C%10C4.O4C.C83=O.N89.[C@H]9(CO)C7=O.O7C
[ 378.15393442399994, 0.4117647058823529, 10, 2, 2, 10, 27, 9, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
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 ]