input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
Cc1cc8ccc15.c15cccc7c1.C67.[NH+]16CCOCC1.c18nn[n-]n1 | [
335.1746102920001,
0.3157894736842105,
6,
1,
4,
6,
25,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
c1cc8cc9c1.c19ccc5cc1.O75.[C@H]17CC[NH2+]C1.C68.[NH+]16CCOCC1 | [
340.2139809761799,
0.42857142857142855,
4,
3,
4,
4,
25,
5,
0,
0,
2,
2,
2,
0,
2,
0,
2,
2
] |
c1cc8cc9c1.c19ccc5cc1.O75.[C@@H]17CC[NH2+]C1.C68.[NH+]16CCOCC1 | [
340.2139809761799,
0.42857142857142855,
4,
3,
4,
4,
25,
5,
0,
0,
2,
2,
2,
0,
2,
0,
2,
2
] |
c1cc8cc9c1.c19ccc(=O)n5n1.C56.C16CCC1.C78.[NH+]17CCOCC1 | [
340.20195349208996,
0.5,
5,
1,
4,
5,
25,
5,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
Cc1c7ccc2c1NC(=O)CO2.c17cccc5c1.C65.[NH+]16CCOCC1 | [
339.17031901609,
0.35,
5,
2,
4,
5,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
c1cc5cc7c1.c17cc(F)c2c(c1)COC2=O.C65.[NH+]16CCOCC1 | [
328.13434810808997,
0.3157894736842105,
4,
1,
4,
5,
24,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
Cc1cc7cc2c1OCC(=O)N2.c17cccc5c1.C65.[NH+]16CCOCC1 | [
339.17031901609,
0.35,
5,
2,
4,
5,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
c1ccnc8c1.n18cccc5c1=O.c15cccc7c1.C67.[NH+]16CCOCC1 | [
348.17065336408996,
0.23809523809523808,
5,
1,
4,
5,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc5cc7c1.c17ccc8cc1.n18ccnc1N.C65.[NH+]16CCOCC1 | [
335.18663777609,
0.25,
5,
3,
4,
5,
25,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
c1cc8cc5c1.c15ccc2nc7ccc2c1.C7(N)=O.C68.[NH+]16CCOCC1 | [
348.17065336408996,
0.23809523809523808,
5,
3,
4,
5,
26,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC4.O64.C68=O.c18cc7cnc1F.c17cccc9c1.C59.[NH+]15CCOCC1 | [
345.16089720408996,
0.3684210526315789,
5,
1,
3,
6,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC18OCCO1.c18ccc5cn1.c15cccc7c1.C67.[NH+]16CCOCC1 | [
341.18596908009,
0.45,
5,
1,
4,
5,
25,
4,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
c1cc7cc4c1.c14cc(F)c6c(F)c1.C6(N)=O.C57.[NH+]15CCOCC1 | [
333.14091070809,
0.2777777777777778,
4,
3,
3,
6,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1cc8cc9c1.c19cnn5c(=O)c1.C56.C16CCC1.C78.[NH+]17CCOCC1 | [
340.20195349208996,
0.5,
5,
1,
4,
5,
25,
5,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
c1cc%10cc8c1.c18cnc5cn1.O75.C79.C19CC1.C6%10.[NH+]16CCOCC1 | [
326.18630342808996,
0.47368421052631576,
5,
1,
4,
5,
24,
6,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
CN1CCc2ccc7cc2C1=O.c17cccc5c1.C65.[NH+]16CCOCC1 | [
337.19105446009,
0.38095238095238093,
4,
1,
4,
4,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
c1cc6cc8c1.c18cnc2c(c1)C1(CC1)C(=O)N2.C76.[NH+]17CCOCC1 | [
336.17065336408996,
0.4,
5,
2,
5,
5,
25,
3,
0,
1,
2,
3,
1,
1,
2,
1,
1,
2
] |
c1cc5cc7c1.c17ccn8c(=O)c1.c18cccnc1.C65.[NH+]16CCOCC1 | [
348.17065336408996,
0.23809523809523808,
5,
1,
4,
5,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1ccc8cc1.n18nccc5c1=O.c15cccc7c1.C67.[NH+]16CCOCC1 | [
348.17065336408996,
0.23809523809523808,
5,
1,
4,
5,
26,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
c1cc5cc7c1.c17cc8cc(F)c1.c18nn[n-]n1.C65.[NH+]16CCOCC1 | [
339.149538416,
0.2777777777777778,
6,
1,
4,
7,
25,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
c1cc8cc9c1.c19cc5ccn1.O75.[C@H]17CCOC1.C68.[NH+]16CCOCC1 | [
341.18596908009,
0.45,
5,
1,
4,
5,
25,
5,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
c1cc8cc9c1.c19cc5ccn1.O75.[C@@H]17CCOC1.C68.[NH+]16CCOCC1 | [
341.18596908009,
0.45,
5,
1,
4,
5,
25,
5,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CN1C(=O)NCc2c7cccc21.c17cccc5c1.C65.[NH+]16CCOCC1 | [
338.18630342808996,
0.35,
5,
2,
4,
5,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CC6.O64.c14ncc7cc15.c17cccc9c1.C89.[NH+]18CCOCC1.O5C | [
329.18596908009,
0.42105263157894735,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc5cc7c1.c17ccc(=O)n8c1.c18cccnc1.C65.[NH+]16CCOCC1 | [
348.17065336408996,
0.23809523809523808,
5,
1,
4,
5,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc5cc7c1.c17cccn8c1=O.c18cccnc1.C65.[NH+]16CCOCC1 | [
348.17065336408996,
0.23809523809523808,
5,
1,
4,
5,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1ncc5cc18.C65=O.O6C.c18cccc7c1.C47.[NH+]14CCOCC1 | [
327.17031901609,
0.3684210526315789,
5,
1,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cn1ccc2c6cccc21.c16nc7nc2[nH]ccc12.N17CCOCC1 | [
333.15896022799996,
0.2631578947368421,
6,
1,
5,
6,
25,
2,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
Cc1cc5ncc18.c18cccc7c1.C47.[NH+]14CCOCC1.C65=O.N6(C)C | [
340.20195349209,
0.4,
5,
1,
3,
5,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc8cc5c1.c15cc7c2[nH]ccc2c1.C7(N)=O.C68.[NH+]16CCOCC1 | [
336.17065336408996,
0.25,
5,
4,
4,
5,
25,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
c1cc8cc5c1.c15ccc2cc7cnc2c1.C7(N)=O.C68.[NH+]16CCOCC1 | [
348.17065336408996,
0.23809523809523808,
5,
3,
4,
5,
26,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cc1cc8c4nc16.O6C.O4C.c18cccc7c1.C57.[NH+]15CCOCC1 | [
329.18596908009,
0.42105263157894735,
5,
1,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN1CCc2c7cccc2C1=O.c17cccc5c1.C65.[NH+]16CCOCC1 | [
337.19105446009,
0.38095238095238093,
4,
1,
4,
4,
25,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
Cc1ccc5cc18.c18nn[n-]n1.c15cccc7c1.C67.[NH+]16CCOCC1 | [
335.17461029199995,
0.3157894736842105,
6,
1,
4,
6,
25,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cc1cnc5c8c1.N65.C6(C)=O.c18cccc7c1.C47.[NH+]14CCOCC1 | [
326.18630342808996,
0.3684210526315789,
5,
2,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cn1ccc2c7cccc21.c17cc5ccn1.C65=O.N16CC[NH+](C)CC1 | [
335.18663777609004,
0.3,
5,
1,
4,
5,
25,
2,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cn1ccc2c6cccc21.c16ncc2c(n1)N1CCC[C@@H]1C(=O)N2C | [
333.158960228,
0.3157894736842105,
6,
0,
5,
6,
25,
1,
0,
0,
2,
2,
1,
2,
3,
0,
1,
1
] |
Cn1ccc2c8cccc21.c18ncccc17.C67=O.N64.C4CC5.[NH+]5(C)C | [
337.20228784009004,
0.3,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cn1ccc2c5cccc21.c15ccc(S7(=O)=O)cn1.N67.C68.C18CC1 | [
341.119797848,
0.2777777777777778,
5,
1,
4,
6,
24,
5,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
CC5C.N54.S4(=O)(=O)c1ccc6nc1.c16cccc2c1ccn2C | [
329.1197978480001,
0.23529411764705882,
5,
1,
3,
6,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cn1c4cc2nc6ccc21.C54=O.O5C.c16cc7cc(F)c1.C7(=O)[O-] | [
327.07865866390995,
0.11764705882352941,
6,
0,
3,
7,
24,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC3.O53.C5(=O)C4.S48.c18cncc6n1.c16cc7cc(F)c1.C7(=O)[O-] | [
335.05072966391,
0.2,
6,
0,
2,
8,
23,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5C.N54.S4(=O)(=O)c1cccnc16.c16cccc2c1ccn2C | [
329.1197978480001,
0.23529411764705882,
5,
1,
3,
6,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.O64.C67=O.c17cnc(S(C)=O)nc15.c15cccc2c1ccn2C | [
343.099062404,
0.23529411764705882,
6,
0,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.O64.C67=O.c17cnc(S(C)=O)nc15.c15cccc2c1ccn2C | [
343.099062404,
0.23529411764705882,
6,
0,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cn1ccc2c7cccc21.c17ccc(S6(=O)=O)cn1.N65.C15CC1 | [
327.104147784,
0.23529411764705882,
5,
1,
4,
6,
23,
4,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
c1cc8ncc14.O64.C67.C17CC[NH2+]CC1.c18cc5cc(F)c1.C5(=O)[O-] | [
330.137970688,
0.3333333333333333,
5,
2,
3,
6,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1c3cc(F)cc15.C3(=O)[O-].c15cc6c4nn1.C4(=O)[O-].C6(F)(F)F | [
328.01181664782,
0.07692307692307693,
6,
0,
2,
10,
23,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1cc5nnc18.c18cc7cc(F)c1.C7(=O)[O-].C65=O.N64.C14CCCC1 | [
328.11029313991,
0.29411764705882354,
6,
1,
3,
7,
24,
4,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
c1c6cc(F)cc17.C6(=O)[O-].c17cncc5n1.[C@H]15C[NH+]2CCC1CC2 | [
327.13830503599996,
0.3888888888888889,
5,
1,
5,
6,
24,
3,
0,
0,
3,
3,
1,
1,
2,
0,
3,
3
] |
c1c6cc(F)cc17.C6(=O)[O-].c17cncc5n1.[C@@H]15C[NH+]2CCC1CC2 | [
327.13830503599996,
0.3888888888888889,
5,
1,
5,
6,
24,
3,
0,
0,
3,
3,
1,
1,
2,
0,
3,
3
] |
Cn1ccc2c7cccc21.c17cc5c2c(c1)NC(=O)CO2.C65=O.O6C | [
336.11100699199994,
0.15789473684210525,
6,
1,
4,
6,
25,
2,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC3.O53.C5(=O)CC6.c16cc7nc(C)n1.c17cc4cc(F)c1.C4(=O)[O-] | [
331.10995879190995,
0.29411764705882354,
6,
0,
2,
7,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.O64.C65=O.[C@H]15CCc2nnc8cc2C1.c18cc7cc(F)c1.C7(=O)[O-] | [
343.10995879190995,
0.3333333333333333,
6,
0,
3,
7,
25,
4,
0,
1,
0,
1,
1,
1,
2,
0,
0,
0
] |
CC4.O64.C65=O.[C@@H]15CCc2nnc8cc2C1.c18cc7cc(F)c1.C7(=O)[O-] | [
343.10995879190995,
0.3333333333333333,
6,
0,
3,
7,
25,
4,
0,
1,
0,
1,
1,
1,
2,
0,
0,
0
] |
CC3.O38.c18nnc4cc17.c14cc9cc(F)c1.C9(=O)[O-].C67=O.O65.C5C | [
333.0892233479099,
0.25,
7,
0,
2,
8,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CS(=O)(=O)c1ccc2ncnc4c2c1.c14cc5cc(F)c1.C5(=O)[O-] | [
345.03507959991,
0.0625,
6,
0,
3,
8,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cn1ccc2c4cccc21.c14cc7ccc16.O6C.C7[C@H]([NH3+])C5=O.O5C | [
339.17031901609,
0.25,
5,
3,
3,
5,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cn1ccc2c6cccc21.c16ccc7cc1.[C@H]17CC2(C[NH2+]C2)C(=O)N1 | [
332.17573874409,
0.2857142857142857,
4,
3,
5,
4,
25,
2,
0,
0,
2,
2,
2,
1,
3,
0,
2,
2
] |
Cn1ccc2c6cccc21.c16ccc7cc1.[C@@H]17CC2(C[NH2+]C2)C(=O)N1 | [
332.17573874409,
0.2857142857142857,
4,
3,
5,
4,
25,
2,
0,
0,
2,
2,
2,
1,
3,
0,
2,
2
] |
Cn1ccc2c5cccc21.c15ccc8nn1.C68=O.N67.C17CCOCC1 | [
336.15862588,
0.3157894736842105,
6,
1,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
C[C@H]1C(=O)N[NH+]=C2COc3ccc6cc3N21.c16cccc2c1ccn2C | [
347.15025226809007,
0.2,
6,
2,
5,
6,
26,
1,
0,
0,
2,
2,
2,
1,
3,
0,
0,
0
] |
c1c4cc(F)cc13.C4(=O)[O-].c13cc5c6cn1.C6(F)(F)F.C5(N)=O | [
327.03982854391,
0.07142857142857142,
5,
2,
2,
9,
23,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1cc8ncc15.C65=O.N64.c14nncs1.c18cc7cc(F)c1.C7(=O)[O-] | [
343.03066291590994,
0,
7,
1,
3,
9,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1ccc5cc1.n15nnc2c7ncnc21.c17cc6cc(F)c1.C6(=O)[O-] | [
334.07457632791005,
0,
7,
0,
4,
8,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CO6.c16nc4nc5n1.N14CCCCCC1.c15cc7cc(F)c1.C7(=O)[O-] | [
345.13684223590997,
0.4117647058823529,
7,
0,
3,
8,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1c5cc(F)cc16.C5(=O)[O-].c16nc4nc2nc[nH]c12.C4(F)(F)F | [
325.03541185991,
0.07692307692307693,
6,
1,
3,
10,
23,
2,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO6.C64=O.c14cccc2c5ncnc12.c15cc7cc(F)c1.C7(=O)[O-] | [
325.06300859990995,
0.058823529411764705,
6,
0,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO6.C64=O.c14cc2ncnc5c2s1.c15cc7cc(F)c1.C7(=O)[O-] | [
331.01942953591,
0.06666666666666667,
6,
0,
3,
8,
23,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO6.C6C5.c15noc7n1.c17ccc8nc1.c18cc4cc(F)c1.C4(=O)[O-] | [
342.08955769590995,
0.17647058823529413,
7,
0,
3,
8,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cn1ccc2c5cccc21.c15ccc(S(=O)(=O)[C@H]2CCNC2)cc1 | [
340.12454888,
0.2631578947368421,
4,
1,
4,
5,
24,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cn1ccc2c5cccc21.c15ccc(S(=O)(=O)[C@@H]2CCNC2)cc1 | [
340.12454888,
0.2631578947368421,
4,
1,
4,
5,
24,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
C[C@@]1(CO)CNc2c6cc5cc21.C6(N)=O.c15cccc2c1ccn2C | [
335.163376912,
0.25,
5,
4,
4,
5,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
C[C@]1(CO)CNc2c6cc5cc21.C6(N)=O.c15cccc2c1ccn2C | [
335.163376912,
0.25,
5,
4,
4,
5,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
C[NH+]1CCC7CC1.C67.O64.c14cnc8nc1.c18cc5cc(F)c1.C5(=O)[O-] | [
345.14886971999994,
0.3888888888888889,
6,
1,
3,
7,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4C.O43.c13ccc5cc1Cl.c15cc(S(C)(=O)=O)ncn1 | [
326.04919101999997,
0.2857142857142857,
5,
0,
2,
7,
21,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3(C)C.O53.C5(=O)C6.c16cncc7n1.c17cc4cc(F)c1.C4(=O)[O-] | [
331.10995879190995,
0.29411764705882354,
6,
0,
2,
7,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1c5cc(F)cc16.C5(=O)[O-].c16nc4c2[nH]cnc2n1.C4(F)(F)F | [
325.03541185991,
0.07692307692307693,
6,
1,
3,
10,
23,
2,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.O64.C65=O.c15nc8c2c(ccn2C)n1.c18cc7cc(F)c1.C7(=O)[O-] | [
342.08955769590995,
0.17647058823529413,
7,
0,
3,
8,
25,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4C.O43.c13ccc5cc1Cl.c15ccc(S(N)(=O)=O)cn1 | [
326.04919101999997,
0.21428571428571427,
5,
2,
2,
7,
21,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC6C.O64.c14ccc5cc1Cl.c15nccc7n1.N17CC[NH2+]CC1 | [
333.14766542409,
0.4117647058823529,
5,
2,
3,
6,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6C.O64.c14ccc5cc1Cl.c15cncc7n1.N17CC[NH2+]CC1 | [
333.14766542409,
0.4117647058823529,
5,
2,
3,
6,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O64.C65=O.c15cc2cnc8nc2[nH]1.c18cc7cc(F)c1.C7(=O)[O-] | [
328.07390763190995,
0.125,
7,
1,
3,
8,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO6.C64=O.c14cccc2cnc5nc12.c15cc7cc(F)c1.C7(=O)[O-] | [
325.06300859990995,
0.058823529411764705,
6,
0,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cn1ccc2c5cccc21.c15ccc(S(=O)(=O)C2CNC2)cc1 | [
326.108898816,
0.2222222222222222,
4,
1,
4,
5,
23,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC4C.O43.c13ccc5cc1Cl.c15ccc(S(C)(=O)=O)nn1 | [
326.04919101999997,
0.2857142857142857,
5,
0,
2,
7,
21,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4C.O43.c13ccc5cc1Cl.c15cc(S(N)(=O)=O)ccn1 | [
326.04919101999997,
0.21428571428571427,
5,
2,
2,
7,
21,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4C.O43.c13ccc5cc1Cl.c15ccnc(S(C)(=O)=O)n1 | [
326.04919101999997,
0.2857142857142857,
5,
0,
2,
7,
21,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4C.O43.c13ccc5cc1Cl.c15ncccc1S(N)(=O)=O | [
326.04919101999997,
0.21428571428571427,
5,
2,
2,
7,
21,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4C.O43.c13ccc5cc1Cl.c15nccc(S(C)(=O)=O)n1 | [
326.04919101999997,
0.2857142857142857,
5,
0,
2,
7,
21,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5C.O54.c14ccc6cc1Cl.c16ncc2c(n1)N(C)CC(=O)N2 | [
332.104003464,
0.3125,
6,
1,
3,
7,
23,
3,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC5C.O53.c13ccc4cc1Cl.c14ccc6cn1.C6S(N)(=O)=O | [
340.06484108399997,
0.26666666666666666,
5,
2,
2,
7,
22,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC6C.O64.c14ccc5cc1Cl.c15nccnc17.N17CC[NH2+]CC1 | [
333.14766542409,
0.4117647058823529,
5,
2,
3,
6,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6C.O64.c14ccc5cc1Cl.c15ccnc7n1.N17CC[NH2+]CC1 | [
333.14766542409,
0.4117647058823529,
5,
2,
3,
6,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6C.O64.c14ccc5cc1Cl.c15ccc7nn1.N17CC[NH2+]CC1 | [
333.14766542409,
0.4117647058823529,
5,
2,
3,
6,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4C.O43.c13ccc5cc1Cl.c15cnc(S(C)(=O)=O)nc1 | [
326.04919101999997,
0.2857142857142857,
5,
0,
2,
7,
21,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC6C.O64.c14ccc5cc1Cl.c15cnc7nc1.N17CC[NH2+]CC1 | [
333.14766542409,
0.4117647058823529,
5,
2,
3,
6,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4C.O43.c13ccc5cc1Cl.c15ncc(S(N)(=O)=O)cc1F | [
344.03976920799994,
0.21428571428571427,
5,
2,
2,
8,
22,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4C.O43.c13ccc5cc1Cl.c15cccc(S(N)(=O)=O)n1 | [
326.04919101999997,
0.21428571428571427,
5,
2,
2,
7,
21,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4C.O43.c13ccc5cc1Cl.c15ncc(S(C)(=O)=O)cn1 | [
326.04919101999997,
0.2857142857142857,
5,
0,
2,
7,
21,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Subsets and Splits