input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CO8.c18cc7ccc16.c16ccc2[nH]nc(N)c2c1.C57.[NH+]15CCOCC1 | [
339.18155239608996,
0.3157894736842105,
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4,
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6,
25,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
c1cc(F)ccc15.C75.n17cc6ncc1=O.c16ccc2[nH]nc(N)c2c1 | [
335.11823828800004,
0.05555555555555555,
6,
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4,
7,
25,
3,
0,
0,
0,
0,
2,
2,
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0,
0,
0
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c1cc(F)ccc15.C75.n17ncc6cc1=O.c16ccc2[nH]nc(N)c2c1 | [
335.11823828800004,
0.05555555555555555,
6,
3,
4,
7,
25,
3,
0,
0,
0,
0,
2,
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0,
0,
0
] |
c1ccc(F)c5c1.C75.n17ncc6cc1=O.c16ccc2[nH]nc(N)c2c1 | [
335.11823828800004,
0.05555555555555555,
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3,
4,
7,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
c1cc7cc6c1.c16ccc2[nH]nc(N)c2c1.C87=O.N85.[C@H]15CC[C@H]([NH3+])CC1 | [
350.19753680809004,
0.3,
6,
7,
4,
6,
26,
3,
0,
1,
0,
1,
2,
1,
3,
1,
0,
1
] |
c1cc6c2c(c1)NC(=O)C21CCOCC1.c16ccc2[nH]nc(N)c2c1 | [
334.1429758160001,
0.2631578947368421,
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4,
5,
6,
25,
1,
0,
0,
2,
2,
2,
1,
3,
0,
1,
1
] |
c1cc2[nH]nc(N)c2cc15.c15cc4ccc16.O6C(F)(F)F.C4(N)=O | [
336.08341025200014,
0.06666666666666667,
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24,
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0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc2[nH]nc(N)c2cc16.c16ccc(F)c5c1.C75.[NH+]17CCOCC1 | [
327.16156590009007,
0.2777777777777778,
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4,
4,
6,
24,
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0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CO7.c17cccc5c1.n15cccc6c1=O.c16ccc2[nH]nc(N)c2c1 | [
332.1273257520001,
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25,
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0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CO8.c18ccc6c7c1.C57.[NH+]15CCOCC1.c16ccc2[nH]nc(N)c2c1 | [
339.18155239609007,
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0,
1,
1,
2,
1,
3,
0,
1,
1
] |
c1cc2[nH]nc(N)c2cc16.c16ccc2nnc7n2c1.c17ccncc1 | [
327.1232434160001,
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0,
0,
0,
1,
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5,
0,
0,
0
] |
c1cc2[nH]nc(N)c2cc16.c16ccc2nnc7n2c1.C17CCOCC1 | [
334.15420919600007,
0.2777777777777778,
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5,
7,
25,
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0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
c1cc(F)ccc15.C75.n17cc6cnc1=O.c16ccc2[nH]nc(N)c2c1 | [
335.11823828800004,
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2,
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4,
0,
0,
0
] |
CO7.c17ccc5cc1.n15cccc6c1=O.c16ccc2[nH]nc(N)c2c1 | [
332.1273257520001,
0.05263157894736842,
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4,
6,
25,
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0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CC5.O85.C87=O.c17ccc6c2c1OCO2.c16ccc2[nH]nc(N)c2c1 | [
325.1062559600001,
0.17647058823529413,
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3,
4,
7,
24,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CO7.c17ccccc15.n15cccc6c1=O.c16ccc2[nH]nc(N)c2c1 | [
332.1273257520001,
0.05263157894736842,
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3,
4,
6,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CO7.c17ccccc15.n15cc6ccc1=O.c16ccc2[nH]nc(N)c2c1 | [
332.1273257520001,
0.05263157894736842,
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6,
25,
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0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CCCC6.N64.S4(=O)(=O)c1ccc5cc1.c15ccc2[nH]nc(N)c2c1 | [
344.1306968800001,
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3,
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24,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CCC4.O45.c15ccc8cc1.c18cc6ccn1.C76=O.N17CC[NH+](C)CC1 | [
340.20195349209,
0.4,
5,
1,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1ccc(F)c5c1.C75.n17nccc6c1=O.c16ccc2[nH]nc(N)c2c1 | [
335.11823828800004,
0.05555555555555555,
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25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
c1cc5cc(F)c1.C75.n17cc6cnc1=O.c16ccc2[nH]nc(N)c2c1 | [
335.11823828800004,
0.05555555555555555,
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25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
c1cc2[nH]nc(N)c2cc16.c16cc(F)c5c(F)c1.C75.[NH+]17CCOCC1 | [
345.1521440880901,
0.2777777777777778,
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4,
4,
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25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CO7.c17ccccc15.n15ccc6cc1=O.c16ccc2[nH]nc(N)c2c1 | [
332.1273257520001,
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0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
c1ccc(F)c5c1.C75.n17cc6ncc1=O.c16ccc2[nH]nc(N)c2c1 | [
335.11823828800004,
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0,
0,
0,
2,
2,
4,
0,
0,
0
] |
c1ccc(F)c5c1.C75.n17cc6cnc1=O.c16ccc2[nH]nc(N)c2c1 | [
335.11823828800004,
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2,
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0,
0,
0
] |
c1cc(F)ccc15.C75.n17nccc6c1=O.c16ccc2[nH]nc(N)c2c1 | [
335.11823828800004,
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0,
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2,
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4,
0,
0,
0
] |
CO4.c14cc8c5cc16.C76=O.O7C.O5C.c18ccc2[nH]nc(N)c2c1 | [
327.1219060240001,
0.17647058823529413,
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7,
24,
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0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc5cc(F)c1.C75.n17nc6ccc1=O.c16ccc2[nH]nc(N)c2c1 | [
335.11823828800004,
0.05555555555555555,
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0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CCC7.O74.c14ccc8cc1.c18ccc5nn1.N15CCC6CC1.C6(N)=O | [
340.189926008,
0.42105263157894735,
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3,
6,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc(F)c6cc15.C75.[NH+]17CCOCC1.c16ccc2[nH]nc(N)c2c1 | [
327.16156590009007,
0.2777777777777778,
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4,
4,
6,
24,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC4.O74.C7(=O)C6.c16ccc5c8c1.c18ccc2[nH]nc(N)c2c1.O5C | [
325.142641468,
0.2222222222222222,
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3,
6,
24,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc2c(cc16NC(=O)C21CCOCC1.c16ccc2[nH]nc(N)c2c1 | [
334.142975816,
0.2631578947368421,
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5,
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25,
1,
0,
0,
2,
2,
2,
1,
3,
0,
1,
1
] |
CO8.c18ccc6cc17.C57.[NH+]15CCOCC1.c16ccc2[nH]nc(N)c2c1 | [
339.18155239609007,
0.3157894736842105,
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4,
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0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
c1cc2[nH]nc(N)c2cc15.c15cc(F)c6c(F)c1.N16CCOCC1 | [
330.1292175720001,
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0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CO7.c17ccc5cc1.n15cc6ccc1=O.c16ccc2[nH]nc(N)c2c1 | [
332.1273257520001,
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6,
25,
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0,
0,
0,
0,
2,
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4,
0,
0,
0
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c1cc6c2c(c1)C1(CCOCC1)C(=O)N2.c16ccc2[nH]nc(N)c2c1 | [
334.1429758160001,
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0,
0,
2,
2,
2,
1,
3,
0,
1,
1
] |
c1ccc7c6c1.C87=O.N85.[C@H]15CC[C@H]([NH3+])CC1.c16ccc2[nH]nc(N)c2c1 | [
350.19753680809004,
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0,
1,
0,
1,
2,
1,
3,
1,
0,
1
] |
CO7.c17cc5ccc1Cl.c15cncc6c1.C46.N14CCOCC1=O | [
332.092770084,
0.29411764705882354,
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0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc5cc(F)c1.C75.n17ncc6cc1=O.c16ccc2[nH]nc(N)c2c1 | [
335.11823828800004,
0.05555555555555555,
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25,
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0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CO5.c15cc4ccc1Cl.c14cc6nc8c1.C76=O.O7C.C38=O.O3C | [
335.05605022799995,
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23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.c16nc4c([Si](C)(C)C)cc15.O4C.c15ccc2[nH]nc(N)c2c1 | [
342.15120247400006,
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24,
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0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO4.c14cc6c8cc15.O5C.c18ccc2[nH]nc(N)c2c1.C6C7=O.O7C | [
341.13755608799994,
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25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO5.c15cc4ccc1Cl.c14cccc2c1NC(=O)NS2(=O)=O | [
338.01280551199994,
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0,
1,
1,
2,
0,
2,
0,
0,
0
] |
Cn1nnnc14.N46C.c16ccc5cn1.c15ccc(Cl)c7c1.O7C | [
330.09958678,
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23,
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0,
0,
0,
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2,
3,
0,
0,
0
] |
CO5.c15cc4ccc1Cl.c14ccc(S(=O)(=O)C2CNC2)cc1 | [
337.053942052,
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6,
22,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CO5.c15cc4ccc1Cl.c14cnc6c8c1.C76=O.O7C.C38=O.O3C | [
335.05605022799995,
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23,
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0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4C.c14cccc5c1.c15ncccc1S6(=O)=O.N16CCOCC1 | [
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1,
1,
1,
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2,
0,
1,
1
] |
CC5C.c15cccc7c1.c17cncc4n1.C4(C6=O)C3=O.O6C.O3C | [
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24,
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0,
0,
0,
1,
1,
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0,
0,
0
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18nc6ccc1C.C76=O.O7C | [
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1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN4CC1.c14ccc5cc1.c15nc(C)cc(C)c16.C6(N)=O | [
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1,
1,
1,
1,
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0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ncc(C)cc16.C76=O.O7C | [
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0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18nccc6c1C.C76=O.O7C | [
340.2019534920899,
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3,
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4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cc6nc(C)n1.C76.O7C | [
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3,
5,
24,
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0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cc6cc(C)n1.C76=O.O7C | [
340.2019534920899,
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3,
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4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ncccc16.C76=O.O7C | [
326.1863034280899,
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3,
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0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5C.c15cccc6c1.c16nc7c2ncn(C)c2n1.N17CCOCC1 | [
337.19026035600007,
0.42105263157894735,
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0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4C.c14cccc5c1.c15ccc(S6(=O)=O)cn1.N16CCOCC1 | [
346.135113564,
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6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[C@]1(CO)CNc2c4cc5cc21.C4(N)=O.c15ccc(Cl)c6c1.O6C | [
346.108420148,
0.2777777777777778,
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24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[C@@]1(CO)CNc2c4cc5cc21.C4(N)=O.c15ccc(Cl)c6c1.O6C | [
346.108420148,
0.2777777777777778,
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3,
6,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ccc6cn1.C76=O.N7(C)C | [
339.21793790409,
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5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ccc(C)c6n1.C76=O.O7C | [
340.2019534920899,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cc(C)c6cn1.C76=O.O7C | [
340.2019534920899,
0.4,
5,
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3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8.[NH+]18CCN6CC1.c16ccc9cc1.c19ncc(C)c5n1.N57.C17CC1 | [
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5,
2,
4,
5,
25,
5,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
CC8.[NH+]18CCN6CC1.c16ccc9cc1.c19ncc(C)c5n1.N57.C17CC1 | [
338.23392231609,
0.5,
5,
2,
4,
5,
25,
5,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ncc(F)cc16.C76=O.O7C | [
344.17688161608993,
0.3684210526315789,
5,
1,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8.[NH+]18CCN7CC1.c17ccc6cc1.c16ccc5nn1.N15CCCC1 | [
338.23392231609,
0.5,
5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cc6ccn1.C76=O.O7C | [
326.1863034280899,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16ncnc2cnc(F)cc12 | [
338.17755031209003,
0.3157894736842105,
5,
1,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CCC7.N75.c15ccnc8n1.c18ccc6cc1.N16CC[NH+]4CC1.C4C | [
326.23392231609,
0.47368421052631576,
5,
2,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC7.N75.c15ccnc8n1.c18ccc6cc1.N16CC[NH+]4CC1.C4C | [
326.23392231609,
0.47368421052631576,
5,
2,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN6CC1.c16ccc8cc1.c18nccc5n1.N45.C4(C)C | [
326.23392231609,
0.47368421052631576,
5,
2,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN6CC1.c16ccc8cc1.c18nccc5n1.N45.C4(C)C | [
326.23392231609,
0.47368421052631576,
5,
2,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cc6c(F)cn1.C76=O.O7C | [
344.17688161608993,
0.3684210526315789,
5,
1,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO5.c15cc4ccc1Cl.c14c8ccnc16.C76=O.O7C.C38=O.O3C | [
335.05605022799995,
0.1875,
6,
0,
2,
7,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16ncnc2scnc12 | [
326.14339306009,
0.35294117647058826,
5,
1,
4,
6,
23,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC7.[NH+]17CCN6CC1.c16ccc8cc1.c18ncc(C)c5n1.N45.C4(C)C | [
340.24957238009,
0.5,
5,
2,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN6CC1.c16ccc8cc1.c18ncc(C)c5n1.N45.C4(C)C | [
340.24957238009,
0.5,
5,
2,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.[NH+]15CCN6CC1.c16ccc8cc1.c18nc4cc(C)n1.O74.C7C | [
327.21793790409,
0.47368421052631576,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ncc6cc1C.C76=O.O7C | [
340.2019534920899,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.[NH+]15CCN7CC1.c17ccc6cc1.c16ncnc2c8nccc12.O8C | [
350.19753680809,
0.35,
6,
1,
4,
6,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CCC8.O85.c15ccc6cc1.c16nc7nc2c1CCN2.N17CCOCC1 | [
340.189926008,
0.47368421052631576,
6,
1,
4,
6,
25,
5,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ccc6cn1.C76=O.O7C | [
326.1863034280899,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC9.[NH+]19CCN8CC1.c18ccc6cc1.c16nccc7n1.N57.C5%10.C1%10CC1 | [
338.23392231609,
0.5,
5,
2,
4,
5,
25,
6,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
CC9.[NH+]19CCN8CC1.c18ccc6cc1.c16nccc7n1.N57.C5%10.C1%10CC1 | [
338.23392231609,
0.5,
5,
2,
4,
5,
25,
6,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16cc(C)c2c(n1)CC[NH2+]C2 | [
338.24594980018,
0.47619047619047616,
4,
3,
4,
4,
25,
3,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18cccc6n1.C76=O.O7C | [
326.1863034280899,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC6.O64.c14ccc5cc1.c15ncnc2[nH]cc(S(C)(=O)=O)c12 | [
331.09906240399994,
0.25,
6,
1,
3,
7,
23,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO4.c14cc5ccc1Cl.c15ccc6nc1.C76=O.N17CCOCC1 | [
332.092770084,
0.29411764705882354,
5,
0,
3,
6,
23,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC7.O75.c15ccc6cc1.c16ncc2c(n1)N1CCC[C@@H]1C(=O)N2C | [
338.174275944,
0.42105263157894735,
6,
0,
4,
6,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ncccc16.C76=O.N7(C)C | [
339.21793790409,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ncc6cc1F.C76=O.O7C | [
344.17688161608993,
0.3684210526315789,
5,
1,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18nccc(C)c16.C76=O.O7C | [
340.2019534920899,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18nc(C)ccc16.C76=O.O7C | [
340.2019534920899,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN6CC1.c16ccc5cc1.c15cc4nc(C)n1.N4(C)C | [
326.23392231609,
0.47368421052631576,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN6CC1.c16ccc8cc1.c18nccc5n1.N45C.C4C | [
326.23392231609,
0.47368421052631576,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18ccc6c(C)n1.C76=O.O7C | [
340.2019534920899,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC7.N75.c15nc8ncc1C.c18ccc6cc1.N16CC[NH+]4CC1.C4C | [
340.24957238009,
0.5,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC7.N75.c15nc8ncc1C.c18ccc6cc1.N16CC[NH+]4CC1.C4C | [
340.24957238009,
0.5,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC7.[NH+]17CCN5CC1.c15ccc6cc1.c16ncnc2[nH]cc(F)c12 | [
326.17755031209003,
0.3333333333333333,
5,
2,
4,
6,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4.[NH+]14CCN5CC1.c15ccc8cc1.c18nccc6c1F.C76=O.O7C | [
344.17688161608993,
0.3684210526315789,
5,
1,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
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