input
stringlengths
7
3.57k
mc_labels
sequencelengths
18
18
CC5.N15CCN4CC1=O.C4(=O)C6=O.N63.c13ccc(C)c(S7(=O)=O)c1.N7C
[ 382.131090804, 0.4375, 9, 2, 2, 10, 26, 4, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC5.N15CCN6CC1=O.C6(=O)C3=O.N34.c14cc(S(N)(=O)=O)cc(C)c1C
[ 382.131090804, 0.4375, 9, 3, 2, 10, 26, 3, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC6.N16CCN5CC1=O.C54=O.c14ccc9nc1.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 ]
CC5.N15CCN4CC1=O.C4(=O)C6=O.N63.c13cc(S7(=O)=O)ccc1C.N7C
[ 382.131090804, 0.4375, 9, 2, 2, 10, 26, 4, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC5.N15CCN6CC1=O.C6(=O)C3=O.N34.c14cc(F)c(S(C)(=O)=O)c(F)c1
[ 389.085698084, 0.4, 8, 1, 2, 11, 26, 3, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC3.O43.C4(=O)C5.O59.c19ccc6cc1.N76.C7(=O)C%10=O.N%102.C2[C@@](C)(O)C8.[NH+]8(C)C
[ 382.19726203608997, 0.5, 9, 4, 1, 9, 27, 9, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC3.O43.C4(=O)C5.O59.c19ccc6cc1.N76.C7(=O)C%10=O.N%102.C2[C@](C)(O)C8.[NH+]8(C)C
[ 382.19726203608997, 0.5, 9, 4, 1, 9, 27, 9, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC6.N16CCN5CC1=O.C5(=O)C7=O.N79.c19ccccc18.C48.n14c(O)ccc1O
[ 386.15901980399997, 0.3157894736842105, 9, 3, 3, 9, 28, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
C[NH+]1CCN5CC1.C5(=O)CC4.N74.C7(=O)C9=O.N96.c16cnn8n1.c18ccccc1
[ 386.19351404809004, 0.3888888888888889, 10, 3, 3, 10, 28, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC6.N16CCN7CC1=O.C7(=O)C4=O.N14CCc2ccc(S5(=O)=O)cc21.N5C
[ 394.131090804, 0.47058823529411764, 9, 1, 3, 10, 27, 3, 0, 0, 2, 2, 1, 0, 1, 0, 1, 1 ]
CC8.[C@H]18C(=O)NCCN15.C5(=O)C7=O.N74.c14ccc(S9(=O)=O)cc1.N96.C16CC1
[ 394.131090804, 0.47058823529411764, 9, 3, 3, 10, 27, 5, 0, 1, 1, 2, 1, 0, 1, 1, 1, 2 ]
CC8.[C@@H]18C(=O)NCCN15.C5(=O)C7=O.N74.c14ccc(S9(=O)=O)cc1.N96.C16CC1
[ 394.131090804, 0.47058823529411764, 9, 3, 3, 10, 27, 5, 0, 1, 1, 2, 1, 0, 1, 1, 1, 2 ]
c1ccc4cc1.n14ncc7n1.N67.C6(=O)C8=O.N8%10.C%10CC5.[NH+]15CCC[C@H]19.C9(N)=O
[ 386.19351404809004, 0.3888888888888889, 10, 5, 3, 10, 28, 7, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1ccc4cc1.n14ncc7n1.N67.C6(=O)C8=O.N8%10.C%10CC5.[NH+]15CCC[C@@H]19.C9(N)=O
[ 386.19351404809004, 0.3888888888888889, 10, 5, 3, 10, 28, 7, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC5.N15CCN6CC1=O.C6(=O)C3=O.N34.c14cc(Br)c(=O)n(C)c1
[ 384.04331712400005, 0.42857142857142855, 8, 1, 2, 9, 23, 2, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC5.N15CCN8CC1=O.C8(=O)C%10=O.N%109.c19ccc3cc1.C43=O.N46.C6C7=O.O7C
[ 390.15393442399994, 0.3888888888888889, 10, 2, 2, 10, 28, 5, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CS8(=O)=O.N18CCN5CC1.C5(=O)C7=O.N74.c14cnn6n1.c16ccccc1
[ 378.1110240560001, 0.3333333333333333, 10, 1, 3, 11, 26, 3, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC5.n15c(=O)n7c2nc3ccc21.C7C.N43.C4(=O)CCC6=O.N68.C8(CO)CO
[ 379.18556889999996, 0.5294117647058824, 10, 4, 2, 10, 27, 9, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
c1cc(S4(=O)=O)ccc15.O5C(F)(F)F.N64.C6CC3=O.N32.C2(CO)CO
[ 386.07594192399995, 0.46153846153846156, 8, 4, 1, 12, 25, 9, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CCC4.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, 8, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]
CS8(=O)=O.N18CCN5CC1.C5(=O)C7=O.N74.c14ncn6n1.C16CCCCC1
[ 384.1579742480001, 0.7333333333333333, 10, 1, 3, 11, 26, 3, 0, 1, 1, 2, 0, 1, 1, 1, 1, 2 ]
CC[C@H](C)[C@@H]6C4=O.O4C.N36.C3(=O)CC5.n15cnc2c1c(=O)n(C)c(=O)n2C
[ 379.1855689, 0.5882352941176471, 10, 1, 2, 10, 27, 7, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC[C@@H](C)[C@H]6C4=O.O4C.N36.C3(=O)CC5.n15cnc2c1c(=O)n(C)c(=O)n2C
[ 379.1855689, 0.5882352941176471, 10, 1, 2, 10, 27, 7, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CC[C@@H](C)[C@@H]6C4=O.O4C.N36.C3(=O)CC5.n15cnc2c1c(=O)n(C)c(=O)n2C
[ 379.1855689, 0.5882352941176471, 10, 1, 2, 10, 27, 7, 0, 0, 0, 0, 0, 2, 2, 0, 0, 0 ]
CN47.c17ccc5nc1.N15CCOCC1.C4(=O)C8.N83.S3(=O)(=O)CCC6.O6C
[ 386.1623909319999, 0.625, 9, 1, 2, 10, 26, 9, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC7.N17CCN6CC1=O.C65=O.c15ccc2c(c1)S(=O)(=O)[N-]c1ncnn1-2
[ 375.0880975399101, 0.3333333333333333, 10, 0, 4, 11, 26, 2, 0, 0, 2, 2, 1, 1, 2, 0, 1, 1 ]
CC6.N16CCN5CC1=O.C5(=O)C7=O.N79.c19ccc8cc1.C48.n14c(O)ccc1O
[ 386.15901980399997, 0.3157894736842105, 9, 3, 3, 9, 28, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1cc(S9(=O)=O)ccc14.N54.C5(=O)C7=O.N76.[C@H]16CCCCNC1=O.N98.C18CC1
[ 394.131090804, 0.47058823529411764, 9, 4, 3, 10, 27, 5, 0, 1, 1, 2, 1, 0, 1, 1, 1, 2 ]
c1cc(S9(=O)=O)ccc14.N54.C5(=O)C7=O.N76.[C@@H]16CCCCNC1=O.N98.C18CC1
[ 394.131090804, 0.47058823529411764, 9, 4, 3, 10, 27, 5, 0, 1, 1, 2, 1, 0, 1, 1, 1, 2 ]
CC5=O.N15CCN7CC1.C7(=O)C9=O.N96.c16ccc(S4(=O)=O)cc1.N48.C18CC1
[ 394.131090804, 0.47058823529411764, 9, 2, 3, 10, 27, 4, 0, 1, 1, 2, 1, 0, 1, 1, 1, 2 ]
CC6.N16CCN7CC1=O.C75=O.C15CCN4CC1.S4(=O)(=O)c1cn(C)c(C)[nH+]1
[ 398.18565179609, 0.7058823529411765, 9, 1, 3, 10, 27, 4, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CC3.N13CCN5CC1=O.C5(=O)C7=O.N76.c16ccc9c8c1.N48.S4(C)(=O)=O.O9C
[ 398.1260054239999, 0.4375, 10, 2, 2, 11, 27, 5, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC5.N15CCN4CC1=O.C4(=O)C6=O.N63.c13cccc(S7(=O)=O)c1C.N7C
[ 382.131090804, 0.4375, 9, 2, 2, 10, 26, 4, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
Cn1c(=O)n(C)c(=O)c2cc6cnc21.C56=O.N59.C9CC7=O.N74.C48.c18ccccn1
[ 396.15460312, 0.2631578947368421, 10, 2, 3, 10, 29, 6, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
CS2.C2C[C@@H]5C3=O.N36.C6(CO)CO.N54.S4(=O)(=O)c1ccccc1F
[ 380.087591992, 0.5, 7, 4, 1, 10, 24, 10, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CS2.C2C[C@H]5C3=O.N36.C6(CO)CO.N54.S4(=O)(=O)c1ccccc1F
[ 380.087591992, 0.5, 7, 4, 1, 10, 24, 10, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC8.N18CCN5CC1=O.C5(=O)C7=O.N74.c14ccccc16.C96=O.N19CCOCC1
[ 388.17466986799997, 0.47368421052631576, 9, 1, 3, 9, 28, 3, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
Cn1c(=O)n(C)c(=O)c2ccc6nc21.C56=O.N59.C9CC7=O.N74.C48.c18ccccn1
[ 396.15460312, 0.2631578947368421, 10, 2, 3, 10, 29, 6, 0, 0, 0, 0, 0, 3, 3, 0, 0, 0 ]
c1ccnc6c1.C86.N58.C5(=O)CC4.N74.C7(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
[ 389.11577508799996, 0.29411764705882354, 9, 2, 3, 10, 27, 6, 0, 0, 2, 2, 0, 1, 1, 0, 0, 0 ]
CO%11.C%11C4.O46.C6C%10.N5%10.C5(=O)C8=O.N87.c17ccc(S3(=O)=O)cc1.N39.C19CC1
[ 385.130756456, 0.5, 9, 3, 2, 10, 26, 10, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]
CC6.N16CCN7CC1=O.C75=O.c15ccc(S4(=O)=O)cc1.N14CCNC(=O)C1
[ 394.131090804, 0.47058823529411764, 9, 1, 3, 10, 27, 4, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CC5.N15CCN4CC1=O.C4(=O)C6=O.N63.c13cccc(S7(=O)=O)c1.N7(C)C
[ 382.131090804, 0.4375, 9, 1, 2, 10, 26, 4, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC3.N13CCN5CC1=O.C5(=O)C7=O.N76.c16ccc8cc1.N98.C9(=O)C4.[NH+]4(C)C
[ 376.19793073209, 0.4444444444444444, 9, 3, 2, 9, 27, 5, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC3.N13CCN7CC1=O.C7(=O)C9=O.N96.c16cnn8c1.C8(C)(C)C5=O.O54.C4C
[ 379.18556889999996, 0.5882352941176471, 10, 1, 2, 10, 27, 5, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC8.N18CCN5CC1=O.C57=O.N79.C9CC4.[NH+]14CCN6CC1.c16ncccn1
[ 376.24554962009, 0.6666666666666666, 9, 2, 3, 9, 27, 6, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CO7.C7C9.O94.c14cccc8c1.C58=O.N15CCN6CC1.S6(=O)(=O)c1ncn[nH]1
[ 395.12633977200005, 0.4375, 10, 1, 3, 11, 27, 7, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC3.N13CCN5CC1=O.C5(=O)C7=O.N78.c18ccc6cc1.O46.C4C9=O.N9(C)C
[ 376.17466986799997, 0.4444444444444444, 9, 1, 2, 9, 27, 5, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC3.N13CCN4CC1=O.C4(=O)C6=O.N67.c17ccc5cc1.C5CS(C)(=O)=O
[ 381.135841836, 0.47058823529411764, 8, 1, 2, 9, 26, 5, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[C@H]%10C5.[NH+]15CCOCC1.N6%10.C6(=O)C8=O.N87.c17ccccc14.C94.N19CCNC1=O
[ 390.21358079609, 0.5263157894736842, 9, 4, 3, 9, 28, 6, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
C[C@@H]%10C5.[NH+]15CCOCC1.N6%10.C6(=O)C8=O.N87.c17ccccc14.C94.N19CCNC1=O
[ 390.21358079609, 0.5263157894736842, 9, 4, 3, 9, 28, 6, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
C[NH+]6C.C6C5.N15C[C@H]3CC1=O.C43=O.N47.c17ccc(S(=O)(=O)CCO)cc1
[ 384.1587683520899, 0.5294117647058824, 8, 3, 2, 9, 26, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[NH+]6C.C6C5.N15C[C@@H]3CC1=O.C43=O.N47.c17ccc(S(=O)(=O)CCO)cc1
[ 384.1587683520899, 0.5294117647058824, 8, 3, 2, 9, 26, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC6.N16CCN5CC1=O.C5(=O)C7=O.N74.c14ccc8nc1C.N18CCOCC1
[ 375.19065428, 0.5555555555555556, 9, 1, 3, 9, 27, 3, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
C[C@@H](C4C5=O.N74.C7(=O)C9=O.N98.c18ccc(S6(=O)=O)cc1.N63.C13CC1.O5C
[ 383.115106392, 0.4375, 9, 3, 2, 10, 26, 7, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]
C[C@H](C4C5=O.N74.C7(=O)C9=O.N98.c18ccc(S6(=O)=O)cc1.N63.C13CC1.O5C
[ 383.115106392, 0.4375, 9, 3, 2, 10, 26, 7, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]
CN24.C2C5=O.N53.C3(CO)CO.S4(=O)(=O)c1ccc(Br)cc1
[ 380.00415474400006, 0.4166666666666667, 7, 3, 1, 9, 21, 7, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CO%10.C%104.[C@@H]14CN6CCO1.C6(=O)C8=O.N87.c17ccc(S5(=O)=O)cc1.N59.C19CC1
[ 397.130756456, 0.5294117647058824, 9, 2, 3, 10, 27, 6, 0, 1, 1, 2, 1, 0, 1, 1, 1, 2 ]
CO%10.C%104.[C@H]14CN6CCO1.C6(=O)C8=O.N87.c17ccc(S5(=O)=O)cc1.N59.C19CC1
[ 397.130756456, 0.5294117647058824, 9, 2, 3, 10, 27, 6, 0, 1, 1, 2, 1, 0, 1, 1, 1, 2 ]
CC3.n13cnnc16.c16ccccc19.N59.C5(=O)C8=O.N8%10.C%10C4.N47.S7(=O)(=O)CC
[ 394.14232418399996, 0.375, 10, 3, 2, 11, 27, 8, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC5C.N65.C6(=O)C7.[NH+]17CCN8CC1.C8(=O)C%10=O.N%109.c19cnn4n1.c14ccccc1
[ 400.2091641120901, 0.42105263157894735, 10, 3, 3, 10, 29, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC6.N16CCN5CC1=O.C59=O.c19cncc4c1.C74=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 ]
c1cc(Br)c5cc1S7(=O)=O.N73.C13CC1.C45=O.N46.C6(CO)CO
[ 392.00415474399995, 0.46153846153846156, 7, 4, 2, 9, 22, 7, 0, 1, 0, 1, 1, 0, 1, 1, 0, 1 ]
CC6.N16CCN5CC1=O.C5(=O)C7=O.N78.c18ccc4cc1.N14CCCS1(=O)=O
[ 394.13109080399994, 0.47058823529411764, 9, 1, 3, 10, 27, 3, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
CC5.N65.C68=O.N18CCN%10CC1.C%10(=O)C7.n17c(=O)ccn9c1=O.C94.c14ccccc1
[ 399.19065428, 0.4, 9, 1, 3, 9, 29, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
Cn1c(=O)n(C)c(=O)c2cc5cnc21.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 ]
CCS6(=O)=O.N96.C9CC4.N54.C5(=O)C7=O.N78.c18cnn3n1.c13ccccc1
[ 380.1266741200001, 0.3333333333333333, 10, 3, 2, 11, 26, 8, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CC8.N18CCN5CC1=O.C5(=O)C7=O.N74.c14cccc6c1.C96=O.N19CCOCC1
[ 388.17466986799997, 0.47368421052631576, 9, 1, 3, 9, 28, 3, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
c1ccc5cc1.n15ncc8n1.N78.C7(=O)C9=O.N19CC[NH+]6CC1.C6C%11=O.N%11%10.C1%10CC1
[ 398.19351404809, 0.42105263157894735, 10, 3, 4, 10, 29, 5, 0, 1, 1, 2, 1, 1, 2, 1, 1, 2 ]
CC6.O68.c18ccc(S5(=O)=O)cc1.N15CCC7CC1.C47=O.N43.C3(CO)CO
[ 386.1511575519999, 0.5882352941176471, 8, 3, 2, 9, 26, 8, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CN5C.S5(=O)(=O)c1ccc4cc1Br.C34=O.N32.C2(CO)CO
[ 380.00415474399995, 0.4166666666666667, 7, 3, 1, 9, 21, 6, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC8C.N58.C5(=O)C4.[NH+]14CCN7CC1.C7(=O)CC6.n16nnc2ccccc2c1=O
[ 387.21391514409004, 0.5263157894736842, 9, 2, 3, 9, 28, 6, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
C[C@H]6C4=O.c14c(N)n(C)c(=O)n(C)c1=O.[NH2+]63.[C@H]35CC(N)=O.C15CCCCC1
[ 380.22923086009, 0.6666666666666666, 9, 6, 2, 9, 27, 7, 0, 1, 0, 1, 0, 1, 1, 1, 0, 1 ]
C[C@H]6C4=O.c14c(N)n(C)c(=O)n(C)c1=O.[NH2+]63.[C@@H]35CC(N)=O.C15CCCCC1
[ 380.22923086009, 0.6666666666666666, 9, 6, 2, 9, 27, 7, 0, 1, 0, 1, 0, 1, 1, 1, 0, 1 ]
C[C@@H]6C4=O.c14c(N)n(C)c(=O)n(C)c1=O.[NH2+]63.[C@@H]35CC(N)=O.C15CCCCC1
[ 380.22923086009, 0.6666666666666666, 9, 6, 2, 9, 27, 7, 0, 1, 0, 1, 0, 1, 1, 1, 0, 1 ]
C[C@@H]6C4=O.c14c(N)n(C)c(=O)n(C)c1=O.[NH2+]63.[C@H]35CC(N)=O.C15CCCCC1
[ 380.22923086009, 0.6666666666666666, 9, 6, 2, 9, 27, 7, 0, 1, 0, 1, 0, 1, 1, 1, 0, 1 ]
c1cc(Br)ccc1S4(=O)=O.N24.C2CC5=O.N53.C3(CO)CO
[ 380.00415474399995, 0.4166666666666667, 7, 4, 1, 9, 21, 8, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC7.N17CCN4CC1=O.C4(=O)C6=O.N65.c15cccc3c1.O83.C8CS(C)(=O)=O
[ 397.1307564559999, 0.47058823529411764, 9, 1, 2, 10, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
C[C@H]98.c18cnn(C)c1.[NH2+]94.C4C5=O.N15CC[NH+]6CC1.C6C7=O.N17CCOCC1
[ 380.25249172417995, 0.7222222222222222, 9, 3, 3, 9, 27, 6, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
C[C@@H]98.c18cnn(C)c1.[NH2+]94.C4C5=O.N15CC[NH+]6CC1.C6C7=O.N17CCOCC1
[ 380.25249172417995, 0.7222222222222222, 9, 3, 3, 9, 27, 6, 0, 0, 2, 2, 0, 1, 1, 0, 2, 2 ]
CCS6(=O)=O.N96C.C9CC4.N54.C5(=O)C7=O.N78.c18cnn3n1.c13ccccc1
[ 394.1423241840001, 0.375, 10, 2, 2, 11, 27, 8, 0, 0, 0, 0, 1, 1, 2, 0, 0, 0 ]
CO7.C7C3.N352.C5C9.O9C.S2(=O)(=O)c1ccc4cc1.C64=O.N68.C8(CO)CO
[ 390.14607217199995, 0.5625, 9, 3, 1, 10, 26, 12, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC7.O73.c13ccc(S4(=O)=O)cc15.O95.C9C.N84.C8C6=O.N62.C2(CO)CO
[ 376.13042210799995, 0.5333333333333333, 9, 4, 1, 10, 25, 11, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
CC3.N13CCN4CC1=O.C4(=O)C6=O.N67.c17ccc5c(F)c1.C5S(C)(=O)=O
[ 385.11076995999997, 0.4375, 8, 1, 2, 10, 26, 4, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC9.O59.C53=O.c13ccc(S6(=O)=O)o1.N16CCC[C@@H]18.C78=O.N74.C4(CO)CO
[ 390.109686664, 0.6, 10, 3, 2, 11, 26, 8, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
CC9.O59.C53=O.c13ccc(S6(=O)=O)o1.N16CCC[C@H]18.C78=O.N74.C4(CO)CO
[ 390.109686664, 0.6, 10, 3, 2, 11, 26, 8, 0, 0, 1, 1, 0, 1, 1, 0, 1, 1 ]
C[C@]16CCCN15.C5(=O)CC4.n14cnc2c1c(=O)n(C)c(=O)n2C.C6CCO
[ 377.206304344, 0.6666666666666666, 9, 1, 3, 9, 27, 6, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
C[C@@]16CCCN15.C5(=O)CC4.n14cnc2c1c(=O)n(C)c(=O)n2C.C6CCO
[ 377.206304344, 0.6666666666666666, 9, 1, 3, 9, 27, 6, 0, 0, 1, 1, 0, 2, 2, 0, 1, 1 ]
CN6C.C6(=O)C5.[NH+]15CCC9CC1.N89.C8(=O)C%10=O.N%107.c17cnn4n1.c14ccccc1
[ 400.2091641120901, 0.42105263157894735, 10, 3, 3, 10, 29, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC7.N17CCN4CC1=O.C4(=O)C8.N83C.S3(=O)(=O)c1ccc5cc1.N65.C6(C)=O
[ 396.146740868, 0.47058823529411764, 9, 1, 2, 10, 27, 6, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC6=O.N16CC[NH+]5CC1.C5C7.N87.C8(=O)C%10=O.N%109.c19cnn4n1.c14ccccc1
[ 386.19351404809004, 0.3888888888888889, 10, 3, 3, 10, 28, 5, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CO7.C7C9.O94.c14ccccc18.C58=O.N15CCN6CC1.S6(=O)(=O)c1ncn[nH]1
[ 395.12633977200005, 0.4375, 10, 1, 3, 11, 27, 7, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
CC5.c15ccc7cc1S(N)(=O)=O.N47.C4(=O)C6=O.N16CCN3C(=O)C1.C3C
[ 382.131090804, 0.4375, 9, 3, 2, 10, 26, 4, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
c1cc(S7(=O)=O)ccc19.N69.C6(=O)C8=O.N8%10.C%10C5.[NH+]15CCOCC1.N74.C14CC1
[ 397.15401732008996, 0.5294117647058824, 9, 4, 3, 10, 27, 7, 0, 1, 1, 2, 1, 0, 1, 1, 1, 2 ]
CO5.C54=O.c14ccc6cc1.C76=O.N17CCN8CC1.S8(=O)(=O)c1ncn[nH]1
[ 379.09503964400005, 0.3333333333333333, 10, 1, 3, 11, 26, 4, 0, 0, 1, 1, 1, 1, 2, 0, 1, 1 ]
c1ccc7cc1.n17ncc8n1.C68=O.N16CCN5CC1.S5(=O)(=O)c1ncn[nH]1
[ 388.10660737200004, 0.26666666666666666, 11, 1, 4, 12, 27, 4, 0, 0, 1, 1, 1, 2, 3, 0, 1, 1 ]
CO7.c17ccc(S8(=O)=O)cc19.O9C.N48.C4CC5=O.N56.[C@@]163CCOC1.C3O
[ 388.13042210799995, 0.5625, 9, 3, 2, 10, 26, 9, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CO7.c17ccc(S8(=O)=O)cc19.O9C.N48.C4CC5=O.N56.[C@]163CCOC1.C3O
[ 388.13042210799995, 0.5625, 9, 3, 2, 10, 26, 9, 0, 0, 1, 1, 1, 0, 1, 0, 1, 1 ]
CC8.O48.C42=O.c12ccc(S7(=O)=O)cc1.N37.C3C6=O.N65.C5(C)(C)CC(N)=O
[ 385.13075645600003, 0.4375, 9, 4, 1, 10, 26, 9, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0 ]
Cc1cccc4c1.N14CCN8CC1.S8(=O)(=O)CC5=O.N57.[C@]176CCOC1.C6O
[ 397.167141964, 0.6111111111111112, 8, 2, 3, 9, 27, 6, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]
Cc1cccc4c1.N14CCN8CC1.S8(=O)(=O)CC5=O.N57.[C@@]176CCOC1.C6O
[ 397.167141964, 0.6111111111111112, 8, 2, 3, 9, 27, 6, 0, 0, 2, 2, 1, 0, 1, 0, 2, 2 ]