input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
CO5.c15ccc6cc1.C76=O.N78.c18ccccc19.c19cnn%10c1.C1%10C[NH2+]C1 | [
349.16590233209007,
0.2,
6,
3,
4,
6,
26,
5,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC5.O75.C78=O.c18cc2ccc9cc2nc1C.c19cnn6c1.C16C[NH2+]C1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cc(C)c5cc1C.c15nc6c2ncn(C)c2n1.N16CCOCC1 | [
337.19026035600007,
0.42105263157894735,
6,
0,
4,
6,
25,
2,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO6.C65=O.c15c(S(C)(=O)=O)ccc4c1F.c14cccc2cn[nH]c12 | [
348.058006116,
0.125,
6,
1,
3,
8,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC7.O67.C6%10=O.c1%10cc8ncc19.C49=O.O45.C5C.c18cccc2cn[nH]c12 | [
339.12190602400005,
0.2222222222222222,
7,
1,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC7.O67.C6%10=O.c1%10ccnc8c19.C49=O.O45.C5C.c18cccc2cn[nH]c12 | [
339.12190602400005,
0.2222222222222222,
7,
1,
3,
7,
25,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4=O.N45.c15cc7c9cc18.c18cccc2cn[nH]c12.C69=O.O6C.O7C | [
339.12190602399994,
0.16666666666666666,
7,
2,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC7.N764.C6C.S4(=O)(=O)c1ccc5nc1.c15cccc2cn[nH]c12 | [
330.1150468160001,
0.25,
6,
1,
3,
7,
23,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc6c2[nH]ncc2c1.c16nc8nc7n1.N18CCCC1.N17CCCC1 | [
335.18584367200003,
0.4444444444444444,
7,
1,
5,
7,
25,
3,
0,
0,
2,
2,
1,
2,
3,
0,
2,
2
] |
c1cc5c2[nH]ncc2c1.c15ncccc1S6(=O)=O.N16CCCCC1 | [
342.115046816,
0.29411764705882354,
6,
1,
4,
7,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1ccc(S(=O)(=O)c2ccc5nn2)cc1.c15cccc2cn[nH]c12 | [
336.0680966240001,
0,
6,
1,
4,
7,
24,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CC(C)CC6.N65.S5(=O)(=O)c1ccc4nc1.c14cccc2cn[nH]c12 | [
344.1306968800001,
0.29411764705882354,
6,
2,
3,
7,
24,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1nccc5n1.c15nc7cc6n1.c16cccc2cn[nH]c12.C87.O8C | [
332.13855913199995,
0.16666666666666666,
7,
1,
4,
7,
25,
4,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
c1cc5c2[nH]ncc2c1.c15ccc(S6(=O)=O)cn1.N16CCCCC1 | [
342.115046816,
0.29411764705882354,
6,
1,
4,
7,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc5c2[nH]ncc2c1.c15ccc(S7(=O)=O)cn1.N76.C16CCCC1 | [
342.115046816,
0.29411764705882354,
6,
2,
4,
7,
24,
4,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
c1cc4c2[nH]ncc2c1.c14ccc(S(N)(=O)=O)cc15.C5(F)(F)F | [
341.04458221999994,
0.07142857142857142,
5,
3,
3,
9,
23,
2,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC6(C)C.N65.S5(=O)(=O)c1ccc4nc1.c14cccc2cn[nH]c12 | [
330.1150468160001,
0.25,
6,
2,
3,
7,
23,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc5c2[nH]ncc2c1.c15ccc(S(=O)(=O)C2CC[NH2+]CC2)cc1 | [
342.12707430009004,
0.2777777777777778,
5,
3,
4,
6,
24,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
c1cc4c2[nH]ncc2c1.c14cc5ccc1S(N)(=O)=O.C5(F)(F)F | [
341.04458222,
0.07142857142857142,
5,
3,
3,
9,
23,
2,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc4c2[nH]ncc2c1.c14ccc(S(N)(=O)=O)c5c1.C5(F)(F)F | [
341.04458221999994,
0.07142857142857142,
5,
3,
3,
9,
23,
2,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO7.c17cc5c6c2c1OCO2.c16cccc2cn[nH]c12.C85=O.O8C | [
326.090271548,
0.17647058823529413,
7,
1,
4,
7,
24,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
c1cc5c2[nH]ncc2c1.c15cnc2[nH+]c6cn2c1.N76.C7(=O)C(F)(F)F | [
347.08627002008996,
0.06666666666666667,
7,
3,
4,
10,
25,
2,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
c1cc6c2[nH]ncc2c1.c16ccc2nc7sc2n1.N17CC[NH2+]CC1 | [
337.12299196409003,
0.23529411764705882,
6,
3,
5,
7,
24,
2,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
COCO6.c16ccc4cc15.c15cccc2cn[nH]c12.C4C7=O.O7C | [
326.12665705599994,
0.2222222222222222,
6,
1,
3,
6,
24,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc4c2[nH]ncc2c1.c14ccc5cc1S(N)(=O)=O.C5(F)(F)F | [
341.04458222,
0.07142857142857142,
5,
3,
3,
9,
23,
2,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC(C)(C)C5=O.N53.c13ccc6nc17.c17cnc4nc1.S4C.C6O | [
332.13069687999996,
0.375,
6,
2,
2,
7,
23,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC4.O64.C67=O.c17cc2cccnc2nc18.c18cnc5nc1.S5C | [
326.08374668799996,
0.1875,
6,
0,
3,
7,
23,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CS6.c16ncc5cn1.c15nc2ccccc2nc17.N17CCOCC1 | [
339.115381164,
0.29411764705882354,
6,
0,
4,
7,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1c6sc2ncnc5c12.C76=O.O7C.c15cnc4nc1.S4C | [
332.040167624,
0.21428571428571427,
6,
0,
3,
8,
22,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC4.O64.C67=O.c17ccc2ncnc8c2c1.c18cnc5nc1.S5C | [
326.08374668799996,
0.1875,
6,
0,
3,
7,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.O64.C67=O.c17nc2ccccc2nc18.c18cnc5nc1.S5C | [
326.08374668799996,
0.1875,
6,
0,
3,
7,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC6.[C@@H]16C(=O)Nc2cnc5nc2N17.C7(C)C.c15cnc4nc1.S4C | [
344.14193026,
0.4375,
7,
1,
3,
8,
24,
4,
0,
0,
1,
1,
0,
2,
2,
0,
0,
0
] |
CC4.O64.C67=O.c17nc8c2ccccc2n1.c18cnc5nc1.S5C | [
326.08374668799996,
0.1875,
6,
0,
3,
7,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc(C)c4cc1C.c14ccc(S5(=O)=O)cn1.N15CCOCC1 | [
346.135113564,
0.3888888888888889,
5,
0,
3,
6,
24,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.O65.C63=O.c13cnc(S(C)=O)nc14.c14cc(C)c(C)cc1C | [
332.1194635,
0.35294117647058826,
5,
0,
2,
6,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5.O65.C63=O.c13cnc(S(C)=O)nc14.c14cc(C)c(C)cc1C | [
332.1194635,
0.35294117647058826,
5,
0,
2,
6,
23,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.O64.C69=O.c19cc8c5nc17.O7C.O5C.c18cccc2cn[nH]c12 | [
327.12190602400005,
0.23529411764705882,
7,
1,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC(C)(C)C6=O.N64.c14ccc7nc18.c18cnc5nc1.S5C.C7[NH3+] | [
332.15395774409,
0.375,
6,
4,
2,
7,
23,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC4.O64.C67=O.c17nc8nc2ccccc12.c18cnc5nc1.S5C | [
326.08374668799996,
0.1875,
6,
0,
3,
7,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CS6.c16ncc5cn1.c15nc7c2sccc2n1.N17CCOCC1 | [
345.0718021,
0.3333333333333333,
6,
0,
4,
8,
23,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CS7.c17ncc5cn1.c15nc6cc2[nH]cnc12.C16CC[NH2+]CC1 | [
327.13864202809003,
0.375,
6,
3,
4,
7,
23,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CN(OC)C6=O.[C@@H]16CCc2cc5ccc2O1.c15cccc2cn[nH]c12 | [
337.142641468,
0.2631578947368421,
6,
1,
4,
6,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CN(OC)C6=O.[C@H]16CCc2cc5ccc2O1.c15cccc2cn[nH]c12 | [
337.142641468,
0.2631578947368421,
6,
1,
4,
6,
25,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC3.O53.C56=O.c16c7nc8nc1C.c17cnc4nc1.S4C.S8C | [
336.071467752,
0.35714285714285715,
6,
0,
2,
8,
22,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC3.O53.C56=O.c16cnc4nc17.c17cnc8nc1.S8C.C4(F)(F)F | [
344.055481252,
0.3076923076923077,
6,
0,
2,
10,
23,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CS6.c16ncc5cn1.c15nc7c2ccsc2n1.N17CCOCC1 | [
345.0718021,
0.3333333333333333,
6,
0,
4,
8,
23,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CN1CC[NH+]7CC1.C75.c15ccc8c6c1.c16cccc2cn[nH]c12.O8C | [
337.20228784009004,
0.35,
5,
2,
4,
5,
25,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC3.O53.C56=O.c16cnc7nc14.C4(F)(F)F.c17cnc8nc1.S8C | [
344.055481252,
0.3076923076923077,
6,
0,
2,
10,
23,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cc1cc(C)c4cc1C.c14ncccc1S5(=O)=O.N15CCOCC1 | [
346.135113564,
0.3888888888888889,
5,
0,
3,
6,
24,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CS6.c16ncc5cn1.c15ncnc2c1ncn27.[C@H]17CCCCO1 | [
328.1106301319999,
0.4,
7,
0,
4,
8,
23,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CS6.c16ncc5cn1.c15ncnc2c1ncn27.[C@@H]17CCCCO1 | [
328.1106301319999,
0.4,
7,
0,
4,
8,
23,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO4.c14nc8cc2[nH]c7cc12.c18cnc5nc1.S5C.C67=O.O6C | [
330.07866130799994,
0.2,
7,
1,
3,
8,
23,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CS7.c17ncc6cn1.c16cc5ccn1.c15cc2c([nH]1)CCNC2=O | [
337.09973110000004,
0.17647058823529413,
6,
2,
4,
7,
24,
3,
0,
0,
1,
1,
0,
3,
3,
0,
0,
0
] |
CC6=O.O64.c14cc2c8ncnc2cc17.O7C.c18cnc5nc1.S5C | [
342.078661308,
0.1875,
7,
0,
3,
8,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cc(C)c5cc1C.c15ccc4nn1.C74=O.N76.C16CCOCC1 | [
325.179026976,
0.42105263157894735,
5,
1,
3,
5,
24,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO4.c14cc5c8cc17.O7C.c18cccc2cn[nH]c12.C5C6=O.O6C | [
326.12665705599994,
0.2222222222222222,
6,
1,
3,
6,
24,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC6(C)C.N65.S5(=O)(=O)c1ccccc14.c14cnc3nc1.S3C | [
337.09186884800005,
0.3333333333333333,
5,
1,
2,
7,
22,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5.N536.C3C.S6(=O)(=O)c1ccc7cc1.c17cnc4nc1.S4C | [
337.09186884800005,
0.3333333333333333,
5,
0,
2,
7,
22,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cc4no1.N64.C67=O.c17cccnc18.c18cnc5nc1.S5C | [
327.0789956560001,
0.13333333333333333,
7,
1,
3,
8,
23,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO7.C7(=O)C=6.C=6c1cc2cc[nH]c2c5n1.c15cnc4nc1.S4C | [
326.08374668799996,
0.125,
6,
1,
3,
7,
23,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
Cc1cc(C)c5cc1C.c15ccc4nn1.C74=O.N76.C16CC[NH+](C)CC1 | [
339.21793790409004,
0.45,
5,
2,
3,
5,
25,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.c16cc4c5cc18.c18cnc7nc1.S7C.C15OCCO1.O4C | [
334.09872805599997,
0.375,
6,
0,
3,
7,
23,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CS6.c16ncc5cn1.c15ncnc2cc7ccc12.N17CCOCC1 | [
339.115381164,
0.29411764705882354,
6,
0,
4,
7,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1nccc5n1.c15nc4cc8n1.c18cnc7nc1.S7C.C64.O6C | [
340.1106301319999,
0.25,
7,
0,
3,
8,
24,
5,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CS4.c14ncc3cn1.c13ncc5cc1S(C)(=O)=O.C5(F)(F)F | [
349.0166532199999,
0.25,
5,
0,
2,
10,
22,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CS5.c15ncc4cn1.c14ccccc1S6(=O)=O.N16CCCC1 | [
335.07621878400005,
0.3333333333333333,
5,
0,
3,
7,
22,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O64.C67=O.c17cn2cc8cc(F)c2[nH+]1.c18cnc5nc1.S5C | [
333.08160132809,
0.2,
6,
1,
3,
8,
23,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CS6.c16ncc5cn1.c15ccc2c(c1)COC1(CC[NH2+]CC1)O2 | [
330.12707430009004,
0.4117647058823529,
5,
2,
4,
6,
23,
2,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CC4.O64.C67=O.c17ccc2c8ncnc2c1.c18cnc5nc1.S5C | [
326.08374668799996,
0.1875,
6,
0,
3,
7,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.O64.C67=O.c17cc2ccncc2c8n1.c18cnc5nc1.S5C | [
326.08374668799996,
0.1875,
6,
0,
3,
7,
23,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC4.O64.C67=O.c17c(C)nc2cc8ccn12.c18cnc5nc1.S5C | [
328.09939675199996,
0.25,
6,
0,
3,
7,
23,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO6.C6C4.O47.c17ccc2ncnc8c2c1.c18cnc5nc1.S5C | [
328.09939675199996,
0.25,
6,
0,
3,
7,
23,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC7.O57.C5%10=O.c1%10cc6ncc19.C39=O.O34.C4C.c16cnc8nc1.S8C | [
347.0939770240001,
0.3125,
7,
0,
2,
8,
24,
6,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CS4.c14ncc3cn1.c13ccc(S(N)(=O)=O)c5c1.C5(F)(F)F | [
349.01665321999997,
0.16666666666666666,
5,
2,
2,
10,
22,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CS4.c14ncc3cn1.c13cc5ccc1S(N)(=O)=O.C5(F)(F)F | [
349.01665322,
0.16666666666666666,
5,
2,
2,
10,
22,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7.O57.C5%10=O.c1%10ccnc6c19.C39=O.O34.C4C.c16cnc8nc1.S8C | [
347.0939770240001,
0.3125,
7,
0,
2,
8,
24,
6,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC3=O.N34.c14cc6c9cc17.c17cnc8nc1.S8C.C59=O.O5C.O6C | [
347.0939770239999,
0.25,
7,
1,
2,
8,
24,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7C.[NH+]17CCN6CC1.c16ccc5cn1.c15cnc4nc1.S4C | [
330.17469318809003,
0.47058823529411764,
5,
1,
3,
6,
23,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
C[NH+](C)/C=C/c1cc3ncc15.O5COC.c13cnc4nc1.S4C | [
333.13797333209004,
0.3125,
6,
1,
2,
7,
23,
7,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CS3.c13ncc4cn1.c14cncc5n1.O65.C6C(F)(F)C(F)F | [
334.05114482,
0.3333333333333333,
5,
0,
2,
10,
22,
6,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC6(C)C.N65.S5(=O)(=O)c1ccc4cc1.c14cnc3nc1.S3C | [
337.09186884800005,
0.3333333333333333,
5,
1,
2,
7,
22,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN6C.c16cc3c4cc17.c17cnc8nc1.S8C.C54=O.O5C.O3C | [
333.11471246799994,
0.3125,
6,
0,
2,
7,
23,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CS4.c14ncc3cn1.c13ccc(S(N)(=O)=O)cc15.C5(F)(F)F | [
349.01665321999997,
0.16666666666666666,
5,
2,
2,
10,
22,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CS7.c17ncc5cn1.c15ccc6cc1.[C@@]126CC[NH2+][C@@H]1COCC2 | [
328.14780974408995,
0.4444444444444444,
4,
2,
4,
5,
23,
3,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CS7.c17ncc5cn1.c15ccc6cc1.[C@]126CC[NH2+][C@H]1COCC2 | [
328.14780974408995,
0.4444444444444444,
4,
2,
4,
5,
23,
3,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CS7.c17ncc5cn1.c15ccc6cc1.[C@]126CC[NH2+][C@@H]1COCC2 | [
328.14780974408995,
0.4444444444444444,
4,
2,
4,
5,
23,
3,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CS7.c17ncc5cn1.c15ccc6cc1.[C@@]126CC[NH2+][C@H]1COCC2 | [
328.14780974408995,
0.4444444444444444,
4,
2,
4,
5,
23,
3,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CC4.O64.C67=O.c17c(C)[nH]c2ncc8nc12.c18cnc5nc1.S5C | [
329.0946457200001,
0.26666666666666666,
7,
1,
3,
8,
23,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CS4.c14ncc5cn1.c15cnc(=O)n7c1.C76.c16ccc(F)cc1 | [
328.079410256,
0.125,
5,
0,
3,
7,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
COCO3.c13ccc6cc17.c17cnc4nc1.S4C.C6C5=O.O5C | [
334.09872805599997,
0.3125,
6,
0,
2,
7,
23,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CS4.c14ncc5cn1.c15cnc(=O)n7c1.C76.c16cccc(F)c1 | [
328.079410256,
0.125,
5,
0,
3,
7,
23,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CS9.c19ncc8cn1.c18ccc7cc1.N67.C64=O.N45.C15CC[NH2+]CC1 | [
344.15395774409,
0.35294117647058826,
6,
4,
3,
7,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CS9.c19ncc8cn1.c18cccc7c1.N67.C64=O.N45.C15CC[NH2+]CC1 | [
344.15395774409,
0.35294117647058826,
6,
4,
3,
7,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CS7.c17ncc5cn1.c15cccc2cc6cn12.[C@@H]16C[NH2+]CCO1 | [
327.12740864809,
0.29411764705882354,
5,
2,
4,
6,
23,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CS7.c17ncc5cn1.c15cccc2cc6cn12.[C@H]16C[NH2+]CCO1 | [
327.12740864809,
0.29411764705882354,
5,
2,
4,
6,
23,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CS9.c19ncc8cn1.c18ccccc17.N67.C64=O.N45.C15CC[NH2+]CC1 | [
344.15395774409,
0.35294117647058826,
6,
4,
3,
7,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CS4.c14ncc3cn1.c13ccc5cc1S(N)(=O)=O.C5(F)(F)F | [
349.01665322,
0.16666666666666666,
5,
2,
2,
10,
22,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC4.O64.C67=O.c17cn(C)c2c8ncnc12.c18ccc5nc1.S5C | [
328.09939675199996,
0.25,
6,
0,
3,
7,
23,
4,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO6.C67=O.C17CCN4CC1.c14cc8ncn1.c18ccc5nc1.S5C | [
344.13069687999996,
0.4117647058823529,
6,
0,
3,
7,
24,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CS7.c17ncc5cn1.c15ccc2nnc6n2c1.C16CCOCC1 | [
327.115381164,
0.375,
6,
0,
4,
7,
23,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.