input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
C[NH+]1CCN7CC1.C76=O.c16ccnc5c1.c15ccc2ccncc2c1 | [
333.17098771209004,
0.25,
5,
1,
4,
5,
25,
2,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4.O64.C67=O.c17nnc5nc18.S5C.c18ccc2ccncc2c1 | [
326.083746688,
0.1875,
6,
0,
3,
7,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc6cc2cnccc12.c16nc7nc2[nH]ccc12.N17CCOCC1 | [
331.14331016399996,
0.21052631578947367,
6,
1,
5,
6,
25,
2,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
CN1C(=O)[C@H]2CCCN2c2nc6ncc21.c16ccc2ccncc2c1 | [
331.14331016400007,
0.2631578947368421,
6,
0,
5,
6,
25,
1,
0,
0,
2,
2,
1,
2,
3,
0,
1,
1
] |
c1cc6cc2cnccc12.c16ccc(S7(=O)=O)cn1.N87.C85.C15CC1 | [
339.104147784,
0.2222222222222222,
5,
1,
4,
6,
24,
5,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
Cc1ccc6cc14.c14nc2c(C)nc(N)nc2n5c1=O.C5(C)C.O6C | [
339.169524912,
0.3333333333333333,
7,
2,
3,
7,
25,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc6cc2cnccc12.c16ccc5nn1.C85=O.N87.C17CCOCC1 | [
334.142975816,
0.2631578947368421,
6,
1,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1ccc6cc15.c15cc4c2c(c1)NC(=O)CO2.C74=O.O7C.O6C | [
327.110672644,
0.2222222222222222,
6,
1,
3,
6,
24,
3,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
c1cc5cc2cnccc12.c15ccc(S7(=O)=O)cn1.N76.C16CC1 | [
325.08849772,
0.17647058823529413,
5,
1,
4,
6,
23,
4,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
Cc1ccc4cc18.c18cnc7nc1.N17CCC5CC1.C65=O.O6C.O4C | [
341.17394159599996,
0.42105263157894735,
6,
0,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6.O76.C74=O.c14cnc(S(C)=O)nc15.c15ccc2ccncc2c1 | [
341.08341234,
0.17647058823529413,
6,
0,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC6.O76.C74=O.c14cnc(S(C)=O)nc15.c15ccc2ccncc2c1 | [
341.08341234,
0.17647058823529413,
6,
0,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC7.N67.C65=O.c15cccnc18.c18ccc2ccncc2c1 | [
335.18663777609004,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC6C.N65.S5(=O)(=O)c1cccnc14.c14ccc2ccncc2c1 | [
327.1041477840001,
0.17647058823529413,
5,
1,
3,
6,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.O64.C65=O.[C@@H]15NC(=O)c2cc8ccc2O1.c18cc7ccc1C.O7C | [
341.126322708,
0.2631578947368421,
6,
1,
3,
6,
25,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC4.O64.C65=O.[C@H]15NC(=O)c2cc8ccc2O1.c18cc7ccc1C.O7C | [
341.126322708,
0.2631578947368421,
6,
1,
3,
6,
25,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC6C.N65.S5(=O)(=O)c1ccc4nc1.c14ccc2ccncc2c1 | [
327.1041477840001,
0.17647058823529413,
5,
1,
3,
6,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1nc(N)nc2c1nc5c(=O)n26.c15ccc2ccncc2c1.C6(C)C | [
346.154209196,
0.21052631578947367,
7,
2,
4,
7,
26,
2,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CO7.C76=O.[C@H]16Cc2cc5cnc2NC1=O.c15ccc2ccncc2c1 | [
333.1113413400001,
0.15789473684210525,
6,
1,
4,
6,
25,
2,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
CO7.C76=O.[C@@H]16Cc2cc5cnc2NC1=O.c15ccc2ccncc2c1 | [
333.1113413400001,
0.15789473684210525,
6,
1,
4,
6,
25,
2,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
c1cc5c2c(c1)S(=O)(=O)NC(=O)N2.c15ccc2ccncc2c1 | [
325.05211221200005,
0,
6,
2,
4,
7,
23,
1,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC7.O87.C85=O.[C@H]15NC(=O)c2cc6ccc2O1.c16ccc2ccncc2c1 | [
348.111006992,
0.15,
6,
1,
4,
6,
26,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC7.O87.C85=O.[C@@H]15NC(=O)c2cc6ccc2O1.c16ccc2ccncc2c1 | [
348.111006992,
0.15,
6,
1,
4,
6,
26,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
C[NH+]1CCC7CC1.N87.C85=O.c15ccc6nn1.c16ccc2ccncc2c1 | [
348.18188674409,
0.3,
6,
2,
4,
6,
26,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO6.c16ccc4cc15.c15ccc2ccncc2c1.C4[C@H]([NH3+])C7=O.O7C | [
337.15466895209,
0.2,
5,
3,
3,
5,
25,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[C@H]1C(=O)N[NH+]=C2COc3ccc6cc3N21.c16ccc2ccncc2c1 | [
345.1346022040901,
0.15,
6,
2,
5,
6,
26,
1,
0,
0,
2,
2,
2,
1,
3,
0,
0,
0
] |
CO3.c13cc6nc7c1.C56=O.O5C.c17cnc(N)cc14.C4(F)(F)F | [
327.08307590400005,
0.21428571428571427,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1cnc5c6c1.c15cnc(N)cc14.C4(F)(F)F.C76=O.N17CCCC1 | [
336.11979576000004,
0.3125,
5,
2,
3,
8,
24,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC3C.N36.c16nc7ncc15.c17cnc(N)cc14.C4(F)(F)F.O5C | [
327.130694792,
0.35714285714285715,
6,
3,
2,
9,
23,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1cc5cc2cnccc12.c15cnc(F)c6c1.C76=O.N17CCOCC1 | [
337.12265497199996,
0.21052631578947367,
5,
0,
4,
6,
25,
2,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
C[C@@]1(CO)CNc2c6cc5cc21.C6(N)=O.c15ccc2ccncc2c1 | [
333.147726848,
0.2,
5,
4,
4,
5,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
C[C@]1(CO)CNc2c6cc5cc21.C6(N)=O.c15ccc2ccncc2c1 | [
333.147726848,
0.2,
5,
4,
4,
5,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CO6.c16cnc8nc14.N47.C17CC1.c18cnc(N)cc15.C5(F)(F)F | [
325.11504472800004,
0.35714285714285715,
6,
3,
3,
9,
23,
4,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
CO3.c13cc6cc7n1.c17cnc(N)cc14.C4(F)(F)F.C56=O.O5C | [
327.08307590399994,
0.21428571428571427,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC3.O53.C56=O.c16cc7nc(C)n1.c17cnc(N)cc14.C4(F)(F)F | [
326.099060316,
0.2857142857142857,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC3.O53.C5(=O)C6.c16cccnc17.c17cnc(N)cc14.C4(F)(F)F | [
325.103811348,
0.26666666666666666,
5,
2,
2,
8,
23,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO3.c13ccc6c7n1.c17cnc(N)cc14.C4(F)(F)F.C56=O.O5C | [
327.08307590399994,
0.21428571428571427,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO3.c13nc7ccc16.c17cnc(N)cc14.C4(F)(F)F.C56=O.O5C | [
327.08307590399994,
0.21428571428571427,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC3.O53.C56=O.c16cc(C)nc7n1.c17cnc(N)cc14.C4(F)(F)F | [
326.099060316,
0.2857142857142857,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1cc5ncc16.C76.[NH+]17CCOCC1.c15cnc(N)cc14.C4(F)(F)F | [
339.14272227609,
0.375,
5,
3,
3,
8,
24,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC3.O53.C56=O.c16cnc(C)nc17.c17cnc(N)cc14.C4(F)(F)F | [
326.099060316,
0.2857142857142857,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO3.c13cc7ncc16.C56=O.O5C.c17cnc(N)cc14.C4(F)(F)F | [
327.08307590400005,
0.21428571428571427,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO3.c13cnc7c6c1.c17cnc(N)cc14.C4(F)(F)F.C56=O.O5C | [
327.08307590399994,
0.21428571428571427,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC3.O53.C56=O.c16c7ncnc1C.c17cnc(N)cc14.C4(F)(F)F | [
326.099060316,
0.2857142857142857,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cc1nc4c5cc1F.c14cnc(N)cc13.C3(F)(F)F.C65=O.O6C | [
329.078739472,
0.21428571428571427,
5,
2,
2,
9,
23,
2,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC3.O53.C54=O.c14cnc7c6c1.c17cnc(N)cc18.C8(F)(F)F.O6C | [
341.098725968,
0.26666666666666666,
6,
2,
2,
9,
24,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO3.c13cc6cnc17.c17cnc(N)cc14.C4(F)(F)F.C56=O.O5C | [
327.08307590399994,
0.21428571428571427,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CS5.c15ncc2ncnc4c2n1.c14cnc(N)cc16.C6(F)(F)F | [
338.05614994800004,
0.15384615384615385,
6,
2,
3,
10,
23,
2,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC3C.O53.C56=O.c16ccc7nn1.c17cnc(N)cc14.C4(F)(F)F | [
326.099060316,
0.2857142857142857,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC3.O53.C5(=O)C6.c16ccc7nc1.c17cnc(N)cc14.C4(F)(F)F | [
325.103811348,
0.26666666666666666,
5,
2,
2,
8,
23,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC3.O53.C56=O.c16cnc7nc1C.c17cnc(N)cc14.C4(F)(F)F | [
326.099060316,
0.2857142857142857,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO3.c13ccnc7c16.C56=O.O5C.c17cnc(N)cc14.C4(F)(F)F | [
327.08307590400005,
0.21428571428571427,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CN3.c13cnc7cc16.C56=O.O5C.c17cnc(N)cc14.C4(F)(F)F | [
326.099060316,
0.21428571428571427,
6,
3,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO3.c13nc7c6cc1F.c17cnc(N)cc14.C4(F)(F)F.C56=O.O5C | [
345.07365409199997,
0.21428571428571427,
6,
2,
2,
10,
24,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1cnc5cc16.C76=O.N17CCCC1.c15cnc(N)cc14.C4(F)(F)F | [
336.11979576000004,
0.3125,
5,
2,
3,
8,
24,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1c(N)ncc4c16.c14ncc(F)c5n1.C15CC[NH2+]CC1.C6(F)(F)F | [
342.13363481209,
0.4,
5,
4,
3,
9,
24,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CS6.c16nc4cc5n1.C14C[NH2+]C1.c15cnc(N)cc17.C7(F)(F)F | [
342.09947756009,
0.35714285714285715,
5,
4,
3,
9,
23,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CCS(=O)(=O)c1ccc3nc1.c13cnc(N)cc14.C4(F)(F)F | [
331.06023228400005,
0.23076923076923078,
5,
2,
2,
9,
22,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1cc6nc4c1.N16CCC([NH3+])CC1.c14cnc(N)cc15.C5(F)(F)F | [
338.15870668809004,
0.375,
5,
5,
3,
8,
24,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC5C.c15nc6nc4n1.N6(C)C.c14cnc(N)cc13.C3(F)(F)F | [
326.146679204,
0.42857142857142855,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO5.C536.c16c8ccnc17.c17cnc(N)cc14.C4(F)(F)F.C8O.O3C | [
343.11437603199994,
0.3333333333333333,
6,
3,
2,
9,
24,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1ccc2nc4cc6c2c1.c14cnc(N)cc15.C5(F)(F)F.C6(N)=O | [
332.08849563200005,
0.0625,
5,
4,
3,
8,
24,
2,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC15OCCO1.c15ccnc4c1.c14cnc(N)cc16.C6(F)(F)F | [
325.103811348,
0.3333333333333333,
5,
2,
3,
8,
23,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC3.O36.c16ccc4c7n1.c17cnc(N)cc18.C8(F)(F)F.C54=O.O5C | [
341.09872596799994,
0.26666666666666666,
6,
2,
2,
9,
24,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC3.O53.C56=O.c16ncnc7c1C.c17cnc(N)cc14.C4(F)(F)F | [
326.099060316,
0.2857142857142857,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1cc5ncc16.C76=O.N17CCCC1.c15cnc(N)cc14.C4(F)(F)F | [
336.11979576000004,
0.3125,
5,
2,
3,
8,
24,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
Cc1cnc3c5c1.c13cnc(N)cc14.C4(F)(F)F.C5(=O)N(C)OC | [
340.11471038,
0.26666666666666666,
6,
2,
2,
9,
24,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CCS(=O)(=O)c1cccnc13.c13cnc(N)cc14.C4(F)(F)F | [
331.06023228400005,
0.23076923076923078,
5,
2,
2,
9,
22,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cc1nc5cc4n1.[C@H]15CCC[NH2+]C1.c14cnc(N)cc16.C6(F)(F)F | [
338.15870668809004,
0.4375,
5,
4,
3,
8,
24,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
Cc1nc5cc4n1.[C@@H]15CCC[NH2+]C1.c14cnc(N)cc16.C6(F)(F)F | [
338.15870668809004,
0.4375,
5,
4,
3,
8,
24,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
Cc1ncn5c1C.c15ccc4nn1.c14cnc(N)cc16.C6(F)(F)F | [
334.115379076,
0.2,
6,
2,
3,
9,
24,
2,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC4.c14ncc6c7n1.c17cnc(N)cc18.C8(F)(F)F.C56=O.O53.C3C | [
340.11471037999996,
0.3333333333333333,
6,
2,
2,
9,
24,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO3.C3C6.O56.C54=O.c14ccnc7c1.c17cnc(N)cc18.C8(F)(F)F | [
341.09872596800005,
0.26666666666666666,
6,
2,
2,
9,
24,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC4.O64.C6(=O)C7.c17cnc5nc18.c18ccc2nc[nH]c2c1.S5C | [
328.09939675199996,
0.25,
6,
1,
3,
7,
23,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1c(N)ncc4c16.c14cc(C(N)=S)nc5n1.C15CC1.C6(F)(F)F | [
339.076551044,
0.2857142857142857,
5,
4,
3,
9,
23,
3,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
c1ccn7c(=O)c1.C76.c16ccc5nc1.c15cnc(N)cc14.C4(F)(F)F | [
346.10414569600005,
0.11764705882352941,
5,
2,
3,
8,
25,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC3.O53.C5(=O)C6.c16ccnc7c1.c17cnc(N)cc14.C4(F)(F)F | [
325.103811348,
0.26666666666666666,
5,
2,
2,
8,
23,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cc1c4nnc5c1C.c14cnc(N)cc16.C6(F)(F)F.n15ccnc1 | [
334.11537907600007,
0.2,
6,
2,
3,
9,
24,
2,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CCS(=O)(=O)c1ccnc3c1.c13cnc(N)cc14.C4(F)(F)F | [
331.06023228400005,
0.23076923076923078,
5,
2,
2,
9,
22,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cc1ccc6cc15.c15cnc4c(C)c1.C74=O.N17CCOCC1.O6C | [
326.16304256399997,
0.3684210526315789,
5,
0,
3,
5,
24,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1ccc6cc15.c15cnc(F)c4c1.C74=O.N17CCOCC1.O6C | [
330.137970688,
0.3333333333333333,
5,
0,
3,
6,
24,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc2nc[nH]c2cc15.c15cc7nc6n1.C6(F)(F)F.N17CCOCC1 | [
349.11504472800004,
0.3125,
6,
1,
4,
9,
25,
2,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc6c4c5c1.C6(=O)[O-].c14cnc(N)cc13.C3(F)(F)F.C5(=O)[O-] | [
324.03688852382,
0.07142857142857142,
6,
2,
2,
9,
23,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN5C.S5(=O)(=O)c1ccc3cc1.c13cnc(N)cc14.C4(F)(F)F | [
345.07588234800005,
0.21428571428571427,
5,
2,
2,
9,
23,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1ccc2c4nc6cc2c1.c14cnc(N)cc15.C5(F)(F)F.C6(N)=O | [
332.08849563200005,
0.0625,
5,
4,
3,
8,
24,
2,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1c(N)ncc5c16.c15nc7c2[nH]cnc2n1.N17CCCC1.C6(F)(F)F | [
349.126278108,
0.3333333333333333,
7,
3,
4,
10,
25,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
C[NH+]36.C3C5.O5C.C64.c14ccnc7c1.c17cnc(N)cc18.C8(F)(F)F | [
341.15837234009,
0.375,
5,
3,
2,
8,
24,
6,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1ccc6cc1.C76.n17ncc5cc1=O.c15cnc(N)cc14.C4(F)(F)F | [
346.10414569600005,
0.11764705882352941,
5,
2,
3,
8,
25,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CN(C)C(=S)O5.c15cccnc13.c13cnc(N)cc14.C4(F)(F)F | [
342.076216696,
0.21428571428571427,
5,
2,
2,
9,
23,
2,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CO6.C64=O.c14nc5cc8n1.C15CC1.c18cnc(N)cc17.C7(F)(F)F | [
338.099060316,
0.3333333333333333,
6,
2,
3,
9,
24,
3,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
c1c(N)ncc8c19.c18cnc7cn1.C67=O.O64.C45.C15CC1.C9(F)(F)F | [
338.099060316,
0.3333333333333333,
6,
2,
3,
9,
24,
4,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
Cc1ccc7cc18.c18ccc4nc1.O64.C6C5.[NH+]15CCOCC1.O7C | [
329.18596908009,
0.42105263157894735,
5,
1,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1ccc7cc1.C87.n18nnc2c6ncnc21.c16ccc2nc[nH]c2c1 | [
327.1232434160001,
0.05555555555555555,
7,
1,
5,
7,
25,
3,
0,
0,
0,
0,
2,
3,
5,
0,
0,
0
] |
c1cc4c2c(c1)CS(=O)(=O)C2.c14cnc(N)cc15.C5(F)(F)F | [
328.04933325199994,
0.21428571428571427,
4,
2,
3,
8,
22,
1,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Cc1ccc5cc14.c14ccc3c(S(C)(=O)=O)c1.C63=O.O6C.O5C | [
334.08749467599995,
0.23529411764705882,
5,
0,
2,
6,
23,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
c1c(N)ncc4c15.c14cc6ncn1.N16CCSCC1.C5(F)(F)F | [
341.092201108,
0.35714285714285715,
5,
2,
3,
9,
23,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1cc2c6ncn2cc15.c15cnc(N)cc17.C7(F)(F)F.C16C[NH2+]C1 | [
334.12740656009004,
0.25,
5,
4,
4,
8,
24,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
c1cn2cnc6c2cc15.c15cnc(N)cc17.C7(F)(F)F.C16C[NH2+]C1 | [
334.12740656009004,
0.25,
5,
4,
4,
8,
24,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
Cc1ccc5cc14.c14cc3ccc1S(C)(=O)=O.C63=O.O6C.O5C | [
334.08749467599995,
0.23529411764705882,
5,
0,
2,
6,
23,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1ccc6cc14.c14ccc5cc1.N15CCS(=O)(=O)CC1.O6C | [
331.124214532,
0.3333333333333333,
4,
0,
3,
5,
23,
3,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.