input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CO6.c16ccc8c4n1.O4C.c18ccc9cc17.O7C.C59.[NH+]15CCOCC1 | [
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CO6.c16ccc8c4n1.O4C.c18ccnn7c1=O.C75.c15cccc(F)c1 | [
341.117569592,
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CO7.c17cccc5c1.n15cc8ccc1=O.c18ccc4nc16.O6C.O4C | [
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CC4.O64.C69=O.c19ncn2cc8ccc12.c18ccc5nc17.O7C.O5C | [
327.121906024,
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CO6.c16ccc8c4n1.O4C.c18ccc(F)c5c1.C75.[NH+]17CCOCC1 | [
333.16089720408996,
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1,
1,
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0,
1,
1
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Cc1ccc8c5c1.C75.[NH+]17CCOCC1.c18ccc4nc16.O6C.O4C | [
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1,
1,
1,
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2,
0,
1,
1
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Cc1ccc5cc18.c18ccc4nc16.O6C.O4C.C75.[NH+]17CCOCC1 | [
329.18596908009,
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CC7.O87.C85=O.c15cn(C)c2c6ncnc12.c16cccc2nn(C)cc12 | [
335.13822478400004,
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C[C@H]75.c15ccc8cc1.c18ccc4nc16.O6C.O4C.N17CC[NH2+]CC1 | [
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C[C@@H]75.c15ccc8cc1.c18ccc4nc16.O6C.O4C.N17CC[NH2+]CC1 | [
328.20195349209,
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1,
1
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CO8.c18ccc6c7n1.O7C.c16ccc2nnc5n2c1.c15ccccn1 | [
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0
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CO6.c16ccc8c4n1.O4C.c18ccc5cc1.C75.[NH+]17CCC([NH3+])CC1 | [
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1,
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1,
1
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CC4.O64.C67=O.c17cnc5nc18.c18cccc2nn(C)cc12.S5C | [
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CO6.c16ccc8c4n1.O4C.c18ccccc19.C79.[NH+]17CCC5CC1.C5[NH3+] | [
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CO7.c17ccccc15.n15cccc8c1=O.c18ccc4nc16.O6C.O4C | [
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0
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CO7.c17ccccc15.n15cc8ccc1=O.c18ccc4nc16.O6C.O4C | [
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0
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CO7.c17ccccc15.n15ccc8cc1=O.c18ccc4nc16.O6C.O4C | [
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CC6.[NH+]647.C4C.C75.c15ccc8cc1.c18ccc2c(c1)C(=O)NS2(=O)=O | [
345.12673995209,
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1,
1,
2,
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2,
0,
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0
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CC4.[NH+]475.C7C.C5%10.c1%10ccc8cc1.c18ncnc9c16.C19C[NH2+]C1.O6C | [
328.22521435617995,
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0,
1,
1,
1,
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2,
0,
1,
1
] |
CC6.[NH+]647.C4C.C79.c19ccc8cc1.c18ccnc5n1.N15CC[NH+](C)CC1 | [
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1,
1,
1,
1,
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1,
1
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CO6.c16ccc8c4n1.O4C.c18ccnn7c1=O.C75.c15ccccc1F | [
341.117569592,
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CO7.c17ccc5c6n1.O6C.c15cc(F)c4c(F)c1.N14CCOCC1 | [
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1,
1
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CC3.O53.C5(=O)C8.c18ccc9c6c1.c16ccc4nc17.O7C.O4C.O9C | [
331.141972772,
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0
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CN(OC)C3=O.c13c(F)cc4cc1F.c14ccc5nc16.O6C.O5C | [
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CO7.c17ccc5c6n1.O6C.c15cccc2c1C1(CCOCC1)C(=O)N2 | [
340.14230712,
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CO6.c16ccc8c4n1.O4C.c18cn7c(=O)cn1.C75.c15ccc(F)cc1 | [
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CO3.c13ccc7c6n1.O6C.c17ccc8nc14.C54=O.O5C.C8(F)(F)F | [
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CO7.c17ccc5cc1.n15ccc8cc1=O.c18ccc4nc16.O6C.O4C | [
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0
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CO6.c16ccc8c4n1.O4C.c18cn7c(=O)cn1.C75.c15cccc(F)c1 | [
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CC4.O64.C69=O.c19ccc8c2c1OCO2.c18ccc5nc17.O7C.O5C | [
331.10558726399995,
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CC3.O53.C57=O.c17cc%10c6c9c1.O%10C.c16ccc4nc18.O8C.O4C.O9C | [
347.13688739199995,
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CO6.c16ccc8c4n1.O4C.c18ccc(=O)n7n1.C75.c15cccc(F)c1 | [
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CC4.O64.C69=O.c19nc2ccc8cc2[nH]1.c18ccc5nc17.O7C.O5C | [
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2,
3,
0,
0,
0
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CO8.c18ccc6c7n1.O7C.c16ccc2nnc5n2c1.c15cccnc1 | [
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CO7.c17ccc5cc1.n15cccc8c1=O.c18ccc4nc16.O6C.O4C | [
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3,
0,
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0
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CC5.[NH+]536.C3C.C64.c14ccc7cc1.c17ccccc18.C8S(N)(=O)=O | [
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2,
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0,
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0
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CO6.c16ccc8c4n1.O4C.c18cnc(=O)n7c1.C75.c15ccccc1F | [
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0,
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0
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Cc1cc5ncc18.c18ccc7nc14.O4C.O7C.C65=O.N16CCCC1 | [
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1
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CO6.c16ccc8c4n1.O4C.c18cn7c(=O)cn1.C75.c15ccccc1F | [
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CO7.c17ccc8cc19.C59.[NH+]15CCOCC1.c18ccc4nc16.O6C.O4C | [
345.18088370008996,
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1,
1,
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2,
0,
1,
1
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CO6.c16ccc8c4n1.O4C.c18cnn7c(=O)c1.C75.c15ccccc1F | [
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3,
0,
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0
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CO6.c16ccc8c4n1.O4C.c18cccc9c1.C79.[NH+]17CCC5CC1.C5[NH3+] | [
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1,
1,
1,
1,
2,
0,
1,
1
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CC7.[NH+]74%10.C4C.C%108.c18ccc6cc1.c16ncnc9c13.C59=O.O5C.O3C | [
330.18121804808993,
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0,
0,
0,
0,
1,
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2,
0,
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0
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CC6.[NH+]647.C4C.C79.c19ccc8cc1.c18nccnc15.N15CCOCC1 | [
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1,
1,
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1,
1
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CO6.c16ccc8c4n1.O4C.c18cnc(=O)n7c1.C75.c15cccc(F)c1 | [
341.117569592,
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0
] |
CC4.O64.C69=O.c19ncn2cccc8c12.c18ccc5nc17.O7C.O5C | [
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3,
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0
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CO6.c16ccc8c4n1.O4C.c18ccc(=O)n7n1.C75.c15ccc(F)cc1 | [
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1,
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0,
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0
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CO8.c18ccc6c7n1.O7C.c16ccc2nnc5n2c1.c15ccncc1 | [
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CC4.O64.C69=O.c19cc8cc2c1OCC2.c18ccc5nc17.O7C.O5C | [
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0
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CO7.c17ccc5c6n1.O6C.c15ccc2c(c1)NC(=O)C21CCOCC1 | [
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CO6.c16ccc8c4n1.O4C.c18cnn7c(=O)c1.C75.c15ccc(F)cc1 | [
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] |
CC7.O87.C85=O.c15nc6c2ccncc2n1.c16cccc2nn(C)cc12 | [
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0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CO6.c16ccc8c4n1.O4C.c18cc5ccc1F.C75.[NH+]17CCOCC1 | [
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0,
1,
1,
1,
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2,
0,
1,
1
] |
CO7.c17cccc5c1.n15cccc8c1=O.c18ccc4nc16.O6C.O4C | [
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1,
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3,
0,
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0
] |
CO6.c16ccc8c4n1.O4C.c18cccc5c1.C75.[NH+]17CCC([NH3+])CC1 | [
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0,
1,
1,
1,
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2,
0,
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1
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CO6.c16ccc8c4n1.O4C.c18ccc(=O)n7n1.C75.c15ccccc1F | [
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2,
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0,
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0
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CO8.c18ccc6c7n1.O7C.c16ccc2nnc5n2c1.C15CCOCC1 | [
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0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO6.c16ccc8c4n1.O4C.c18ccccc15.C75.[NH+]17CCC([NH3+])CC1 | [
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0.42105263157894735,
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3,
5,
24,
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0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cn1cc2c6cccc2n1.c16cc2[nH]c5cc2c7n1.C85=O.O8C.O7C | [
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0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CO5.c15ccc7c3n1.O3C.c17cc4ccc16.O6C(F)(F)F.C4(N)=O | [
342.08274155600003,
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24,
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0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cnc7nc15.c15cccc2nn(C)cc12.N17CCC6CC1.C6[NH3+] | [
337.21352122009,
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25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO7.c17ccc8c9c1.C59.[NH+]15CCOCC1.c18ccc4nc16.O6C.O4C | [
345.18088370008996,
0.42105263157894735,
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1,
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6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cn1cc2c7cccc2n1.c17cc6ccn1.c16cc2c([nH]1)CCNC2=O | [
343.143310164,
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2,
5,
6,
26,
2,
0,
0,
1,
1,
1,
3,
4,
0,
0,
0
] |
CC7.[NH+]75%10.C5C.C%109.c19ccc8cc1.c18cnc6nc1.O64.[C@@H]14CC[NH2+]C1 | [
328.22521435618,
0.47368421052631576,
5,
3,
3,
5,
24,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]75%10.C5C.C%109.c19ccc8cc1.c18cnc6nc1.O64.[C@H]14CC[NH2+]C1 | [
328.22521435618,
0.47368421052631576,
5,
3,
3,
5,
24,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6(C)C.N65.S5(=O)(=O)c1ccc4nc1.c14cccc2nn(C)cc12 | [
344.1306968800001,
0.29411764705882354,
6,
1,
3,
7,
24,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cn1cc2c6cccc2n1.c16ncnc2c1nnn27.c17ccccc1 | [
327.12324341600004,
0.05555555555555555,
7,
0,
5,
7,
25,
2,
0,
0,
0,
0,
2,
3,
5,
0,
0,
0
] |
CC4.O64.C6(=O)C7.S75.c15cncc8n1.c18cccc2nn(C)cc12 | [
328.0993967520001,
0.25,
6,
0,
3,
7,
23,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC5.[NH+]536.C3C.C64.c14ccc7cc1.c17ccc(S(N)(=O)=O)c(F)c1 | [
337.13805358408996,
0.29411764705882354,
4,
3,
2,
6,
23,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC5.[NH+]536.C3C.C64.c14ccc7cc1.c17ccc(S(N)(=O)=O)cc1F | [
337.13805358408996,
0.29411764705882354,
4,
3,
2,
6,
23,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC6.[NH+]647.C4C.C75.c15ccc8cc1.c18cnc2c(c1)OCC(=O)N2C | [
326.18630342808996,
0.3684210526315789,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC7.O87.C85=O.c15nc6c2c(ccn2C)n1.c16cccc2nn(C)cc12 | [
335.13822478400004,
0.2222222222222222,
7,
0,
4,
7,
25,
3,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15nc7nc6n1.O7C.N16CCCCCC1 | [
338.18550932399995,
0.4444444444444444,
7,
0,
4,
7,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cn1cc2c5cccc2n1.c15ccc6cn1.c16nc7no1.C7C8.O8C | [
335.138224784,
0.2222222222222222,
7,
0,
4,
7,
25,
5,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC7.O87.C8(=O)C5.n15ccc2c6ncnc21.c16cccc2nn(C)cc12 | [
335.13822478400004,
0.2222222222222222,
7,
0,
4,
7,
25,
4,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC7.N764.C6C.S4(=O)(=O)c1ccc5nc1.c15cccc2nn(C)cc12 | [
344.1306968800001,
0.29411764705882354,
6,
0,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC6.[NH+]647.C4C.C79.c19ccc8cc1.c18cnc5nc1.N15CCOCC1 | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.O85.C87=O.N17CCc2nnc6cc2C1.c16cccc2nn(C)cc12 | [
337.15387484800004,
0.3333333333333333,
7,
0,
4,
7,
25,
2,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
CC6.[NH+]647.C4C.C79.c19ccc8cc1.c18cnc5nc1.N15CC[NH+](C)CC1 | [
341.25684883218,
0.5,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cn1cc2c6cccc2n1.c16ncc7cn1.O87.C85.C15CC[NH+](C)CC1 | [
338.19753680809004,
0.42105263157894735,
6,
1,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cn1cc2c6cccc2n1.c16ccc5cn1.C85=O.N87.c17nncs1 | [
336.079330004,
0.0625,
7,
1,
4,
8,
24,
3,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15ncnc2ccc(S(C)(=O)=O)cc12 | [
338.08374668799996,
0.11764705882352941,
6,
0,
4,
7,
24,
2,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c6cccc2n1.c16nc8nc7n1.N18CCCC1.N17CCCC1 | [
349.20149373600003,
0.47368421052631576,
7,
0,
5,
7,
26,
3,
0,
0,
2,
2,
1,
2,
3,
0,
2,
2
] |
Cn1cc2c6cccc2n1.c16c5cc7c2c1OCO2.O7C.C85=O.O8C | [
340.105921612,
0.2222222222222222,
7,
0,
4,
7,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC5.[NH+]536.C3C.C64.c14ccc7cc1.c17ccc(F)c(S(N)(=O)=O)c1 | [
337.13805358408996,
0.29411764705882354,
4,
3,
2,
6,
23,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC8.N18CC[NH+]7CC1.C75.c15ccc6nc1.c16cccc2nn(C)cc12 | [
336.21827225209,
0.4,
5,
1,
4,
5,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cn1cc2c6cccc2n1.c16ccc7cc1.O87.C8C5.[NH+]15CCOCC1 | [
338.18630342808996,
0.35,
5,
1,
4,
5,
25,
5,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cn1cc2c5cccc2n1.c15ccc6cc1.C76=O.N17CC[NH+](C)CC1 | [
335.18663777609004,
0.3,
5,
1,
4,
5,
25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC6.[NH+]647.C4C.C75.c15ccc8cc1.c18ccc2c(c1)S(=O)(=O)NC2=O | [
345.12673995208996,
0.2777777777777778,
5,
2,
3,
6,
24,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
Cn1cc2c6cccc2n1.c16ccc2c(c1)NC(=O)C21CC[NH2+]CC1 | [
333.17098771209004,
0.3,
5,
3,
5,
5,
25,
1,
0,
0,
2,
2,
2,
1,
3,
0,
1,
1
] |
CC6C.N65.S5(=O)(=O)c1ccc4cc1.c14cccc2nn(C)cc12 | [
329.1197978480001,
0.23529411764705882,
5,
1,
3,
6,
23,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cn1cc2c6cccc2n1.c16cccc2[nH+]c7cn12.[C@H]17C[NH2+]CCO1 | [
335.17351313218,
0.2631578947368421,
6,
3,
5,
6,
25,
2,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
Cn1cc2c6cccc2n1.c16cccc2[nH+]c7cn12.[C@@H]17C[NH2+]CCO1 | [
335.17351313218,
0.2631578947368421,
6,
3,
5,
6,
25,
2,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
Cn1cc2c5cccc2n1.c15ccc(=O)n6n1.c16ccccc17.O7C | [
332.127325752,
0.10526315789473684,
6,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15cn6c(=O)cn1.c16cccc7c1.O7C | [
332.127325752,
0.10526315789473684,
6,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15cn7c(=O)cn1.C76.c16ccccc1F | [
334.12298932000004,
0.10526315789473684,
5,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15cnc(=O)n7c1.C76.c16ccc(F)cc1 | [
334.12298932000004,
0.10526315789473684,
5,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15cnc(=O)n7c1.C76.c16cccc(F)c1 | [
334.12298932000004,
0.10526315789473684,
5,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15ccc(=O)n7n1.C76.c16cccc(F)c1 | [
334.12298932000004,
0.10526315789473684,
5,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cn1cc2c5cccc2n1.c15ccc(=O)n6n1.c16ccc7cc1.O7C | [
332.127325752,
0.10526315789473684,
6,
0,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
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