input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
c1cc2c6ncn2cc15.c15ccnc(Br)c1.C16C[NH2+]C1 | [
329.03963496809,
0.2,
4,
2,
4,
5,
20,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CN4C.S4(=O)(=O)c1cccc3c1.c13ccnc(Br)c1 | [
339.988110756,
0.15384615384615385,
4,
0,
2,
6,
19,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CS5(=O)=O.N53.c13ccccc14.c14ccnc(Br)c1 | [
325.972460692,
0.08333333333333333,
4,
1,
2,
6,
18,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cc4cnc15.N15CC[NH2+]CC1.c14ccnc(Br)c1 | [
333.07093509608995,
0.3333333333333333,
4,
2,
3,
5,
20,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1cc2c(cc15-n1c(noc1=O)CO2.c15ccnc(Br)c1 | [
344.9749032159999,
0.07142857142857142,
6,
0,
4,
7,
21,
1,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
c1ccc5c4c1.c14ccnc(Br)c1.N15C(=O)C=CC1=O | [
327.984739628,
0,
4,
0,
3,
5,
20,
2,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC3(C)C5=O.c13ncc4cn1.c14ccnc(Br)c1.O5C | [
335.02693878799994,
0.2857142857142857,
5,
0,
2,
6,
20,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CS5(=O)=O.N53.c13cccc4c1.c14ccnc(Br)c1 | [
325.972460692,
0.08333333333333333,
4,
1,
2,
6,
18,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.c16ccc4cc15.c15ccnc(Br)c1.c14nn[n-]n1 | [
329.99959558791016,
0.07692307692307693,
6,
0,
3,
7,
20,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[C@@]15NC(=O)NC1=O.c15ccc4cc1.c14ccnc(Br)c1 | [
345.011288724,
0.13333333333333333,
5,
2,
3,
6,
21,
2,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[C@]15NC(=O)NC1=O.c15ccc4cc1.c14ccnc(Br)c1 | [
345.011288724,
0.13333333333333333,
5,
2,
3,
6,
21,
2,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN53.c13ccccc14.c14ccnc(Br)c1.S5(C)(=O)=O | [
339.98811075599997,
0.15384615384615385,
4,
0,
2,
6,
19,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.C64=O.c14cc5cc2c1NC(=O)C2.c15ccnc(Br)c1 | [
345.99530431200003,
0.13333333333333333,
5,
1,
3,
6,
21,
2,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CO6.C64=O.c14nc2nc5ccc2[nH]1.c15ccnc(Br)c1 | [
331.990887628,
0.07692307692307693,
6,
1,
3,
7,
20,
2,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
c1cc4ncc15.c15ccnc(Br)c1.C64.[NH+]16CCOCC1 | [
334.05495068409,
0.3333333333333333,
4,
1,
3,
5,
20,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1ccn2c7c[nH+]c2c1.c17cncc6n1.c16ccc2[nH]nc(N)c2c1 | [
328.13051986809006,
0,
7,
4,
5,
7,
25,
2,
0,
0,
0,
0,
1,
4,
5,
0,
0,
0
] |
CC5.O85.C87=O.c17cc2c6ncnc2s1.c16ccc2[nH]nc(N)c2c1 | [
339.07899565600013,
0.125,
7,
3,
4,
8,
24,
3,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CO7.C75=O.c15csc2c6ncnc12.c16ccc2[nH]nc(N)c2c1 | [
325.06334559200013,
0.06666666666666667,
7,
3,
4,
8,
23,
2,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CO7.C7(=O)C=5.C=5c1cc2cc[nH]c2c6n1.c16ccc2[nH]nc(N)c2c1 | [
333.1225747200001,
0.05555555555555555,
7,
4,
4,
7,
25,
3,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC5.O85.C87=O.c17cc2ncnc6c2s1.c16ccc2[nH]nc(N)c2c1 | [
339.07899565600013,
0.125,
7,
3,
4,
8,
24,
3,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC(C)(C)C7=O.N74.c14ccc6nc15.c15ccc2[nH]nc(N)c2c1.C6O | [
339.16952491200004,
0.2777777777777778,
7,
5,
3,
7,
25,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cnc(Br)cc15.c15cncc4c1.C64.[NH+]16CCOCC1 | [
334.05495068409004,
0.3333333333333333,
4,
1,
3,
5,
20,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CN1CC(=O)Nc2ccc4cc2C1=O.c14ccnc(Br)c1 | [
345.011288724,
0.13333333333333333,
5,
1,
3,
6,
21,
1,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC4.O74.C76=O.c16nnc2ccc5cn12.c15ccnc(Br)c1 | [
346.006537692,
0.14285714285714285,
6,
0,
3,
7,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CN7C.c17nc5nc6n1.c16ccc2[nH]nc(N)c2c1.c15ccccc1 | [
331.15454354400003,
0.1111111111111111,
7,
3,
4,
7,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CS5.c15nc7cc6n1.N17CCCC1.c16ccc2[nH]nc(N)c2c1 | [
326.13136557600006,
0.3125,
6,
3,
4,
7,
23,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cncc4c1.C64.n16nc5ccc1=O.c15ccnc(Br)c1 | [
342.011623072,
0.06666666666666667,
5,
0,
3,
6,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC5(C)C.O75.C74=O.N46.c16nccc8n1.c18ccc2[nH]nc(N)c2c1 | [
326.14912381600004,
0.25,
8,
4,
3,
8,
24,
2,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CS(=O)(=O)O4.c14ccc3cc1.c13ccnc(Br)c1 | [
326.95647628,
0.08333333333333333,
4,
0,
2,
6,
18,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.C64=O.c14c[nH]c2ncc5nc12.c15ccnc(Br)c1 | [
331.990887628,
0.07692307692307693,
6,
1,
3,
7,
20,
2,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
c1cnccc14.C64.n16cc5ncc1=O.c15ccnc(Br)c1 | [
342.011623072,
0.06666666666666667,
5,
0,
3,
6,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
c1cnc(Br)cc15.c15cnc6cn1.O64.C14CCOCC1 | [
335.026938788,
0.35714285714285715,
5,
0,
3,
6,
20,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1cnccc14.C64.n16cc5cnc1=O.c15ccnc(Br)c1 | [
342.011623072,
0.06666666666666667,
5,
0,
3,
6,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC4.O74.C75=O.c15c8nc6nc1C.c18ccc2[nH]nc(N)c2c1.S6C | [
343.1102957840001,
0.25,
7,
3,
3,
8,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC5.O85.C87=O.c17cc2ccncc2c6n1.c16ccc2[nH]nc(N)c2c1 | [
333.1225747200001,
0.1111111111111111,
7,
3,
4,
7,
25,
3,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CO6.C6(=O)[C@@H](C4C[NH3+].c14ccc5cc1.c15ccnc(Br)c1 | [
349.05461633609,
0.25,
4,
3,
2,
5,
21,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO6.C6(=O)[C@H](C4C[NH3+].c14ccc5cc1.c15ccnc(Br)c1 | [
349.05461633609,
0.25,
4,
3,
2,
5,
21,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1cncc4c1.C64.n16cc5cnc1=O.c15ccnc(Br)c1 | [
342.011623072,
0.06666666666666667,
5,
0,
3,
6,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CO4.c14cc(S(C)(=O)=O)ccc13.c13ccnc(Br)c1 | [
340.97212634399995,
0.15384615384615385,
4,
0,
2,
6,
19,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1cc4cc5c1.C64=O.N16CC[NH2+]CC1.c15ccnc(Br)c1 | [
346.05495068409004,
0.25,
4,
2,
3,
5,
21,
2,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC8=O.O85.c15cc2c6ncnc2cc17.O7C.c16ccc2[nH]nc(N)c2c1 | [
349.11748934000013,
0.1111111111111111,
8,
3,
4,
8,
26,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
c1ccnc4c1.C64.n16cc5cnc1=O.c15ccnc(Br)c1 | [
342.011623072,
0.06666666666666667,
5,
0,
3,
6,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
Cc1cc3cnc1S(C)(=O)=O.c13ccnc(Br)c1 | [
325.972460692,
0.16666666666666666,
4,
0,
2,
6,
18,
2,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC5.O85.C87=O.c17nc6nc2ccccc12.c16ccc2[nH]nc(N)c2c1 | [
333.1225747200001,
0.1111111111111111,
7,
3,
4,
7,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CC5.O85.C87=O.c17ccc2ncnc6c2c1.c16ccc2[nH]nc(N)c2c1 | [
333.1225747200001,
0.1111111111111111,
7,
3,
4,
7,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CC5.O85.C87=O.c17ccc2c6ncnc2c1.c16ccc2[nH]nc(N)c2c1 | [
333.1225747200001,
0.1111111111111111,
7,
3,
4,
7,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Cc1c5sc2ncnc6c12.C75=O.O7C.c16ccc2[nH]nc(N)c2c1 | [
339.07899565600013,
0.125,
7,
3,
4,
8,
24,
2,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CO6.c16cc5c2c(c14C(=O)NC2.O4C.c15ccnc(Br)c1 | [
348.01095437600003,
0.2,
5,
1,
3,
6,
21,
3,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
c1cc(=O)n4nc13.c13ccnc(Br)c1.C4C(F)(F)F | [
332.972458604,
0.18181818181818182,
4,
0,
2,
8,
19,
2,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1ccnc4c1.C64.n16nc5ccc1=O.c15ccnc(Br)c1 | [
342.011623072,
0.06666666666666667,
5,
0,
3,
6,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
c1cncc4c1.C64.n16ncc5cc1=O.c15ccnc(Br)c1 | [
342.011623072,
0.06666666666666667,
5,
0,
3,
6,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
c1ccc5c4c1.C64.N16CC[NH2+]CC1.c15ccnc(Br)c1 | [
332.07568612809,
0.3125,
3,
2,
3,
4,
20,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cncc4c1.C64.n16nccc5c1=O.c15ccnc(Br)c1 | [
342.011623072,
0.06666666666666667,
5,
0,
3,
6,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
c1cc(=O)n6nc15.c15ccnc(Br)c1.C64.c14ccncc1 | [
342.011623072,
0.06666666666666667,
5,
0,
3,
6,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
Cc1cc3cnc14.C4(=O)N(C)OC.c13ccnc(Br)c1 | [
335.026938788,
0.21428571428571427,
5,
0,
2,
6,
20,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC4.O74.C76=O.c16cn2nc5ccc2[nH+]1.c15ccnc(Br)c1 | [
347.01381414409,
0.14285714285714285,
6,
1,
3,
7,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
CC5.O85.C87=O.c17nc6c2sccc2n1.c16ccc2[nH]nc(N)c2c1 | [
339.07899565600013,
0.125,
7,
3,
4,
8,
24,
3,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC5.O85.C87=O.c17cc2cccnc2nc16.c16ccc2[nH]nc(N)c2c1 | [
333.1225747200001,
0.1111111111111111,
7,
3,
4,
7,
25,
3,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC4.O47.c17cc5ncc19.C89=O.O86.C6C.c15ccc2[nH]nc(N)c2c1 | [
326.1378904360001,
0.23529411764705882,
7,
3,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.O47.c17ccc9c5n1.c15ccc2[nH]nc(N)c2c1.C89=O.O86.C6C | [
326.13789043599996,
0.23529411764705882,
7,
3,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC(C)(C)C7=O.N74.c14ccc6nc15.c15ccc2[nH]nc(N)c2c1.C6[NH3+] | [
339.1927857760901,
0.2777777777777778,
7,
7,
3,
7,
25,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC8.N857.C5C.c17nc6nc2cccnc12.c16ccc2[nH]nc(N)c2c1 | [
333.1701936080001,
0.2222222222222222,
7,
3,
4,
7,
25,
4,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
Cc1cc(S(C)(=O)=O)ncc13.c13ccnc(Br)c1 | [
325.97246069199997,
0.16666666666666666,
4,
0,
2,
6,
18,
2,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
C[C@]([NH3+])(C4C6=O.c14cccc5c1.c15ccnc(Br)c1.O6C | [
349.05461633608996,
0.25,
4,
3,
2,
5,
21,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[C@@]([NH3+])(C4C6=O.c14cccc5c1.c15ccnc(Br)c1.O6C | [
349.05461633608996,
0.25,
4,
3,
2,
5,
21,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]1CCN5CC1.c15ccc4nc1.c14ccnc(Br)c1 | [
333.07093509608995,
0.3333333333333333,
4,
1,
3,
5,
20,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1cc2nc6nn2cc15.c15ccnc(Br)c1.[C@@H]16CC[NH2+]C1 | [
344.05053400009007,
0.26666666666666666,
5,
2,
4,
6,
21,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
c1cc2nc6nn2cc15.c15ccnc(Br)c1.[C@H]16CC[NH2+]C1 | [
344.05053400009007,
0.26666666666666666,
5,
2,
4,
6,
21,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
c1cnc(Br)cc13.c13cnn4c(=O)c1.C4C(F)(F)F | [
332.972458604,
0.18181818181818182,
4,
0,
2,
8,
19,
2,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1cc2[nH]nc(N)c2cc16.c16ncnc2c1ncn27.[C@H]17CCCCO1 | [
335.14945816400007,
0.29411764705882354,
8,
3,
5,
8,
25,
2,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
c1cc2[nH]nc(N)c2cc16.c16ncnc2c1ncn27.[C@@H]17CCCCO1 | [
335.14945816400007,
0.29411764705882354,
8,
3,
5,
8,
25,
2,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
c1ccc4c5c1.c15ccnc(Br)c1.C64=O.N16CC[NH2+]CC1 | [
346.05495068409004,
0.25,
4,
2,
3,
5,
21,
2,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc4ccc15.c15ccnc(Br)c1.C64=O.N16CC[NH2+]CC1 | [
346.05495068409004,
0.25,
4,
2,
3,
5,
21,
2,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cnc(Br)cc15.c15cnc6nc1.O64.C14CCOCC1 | [
335.026938788,
0.35714285714285715,
5,
0,
3,
6,
20,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1cnc(Br)cc13.c13cn4c(=O)cn1.C4C(F)(F)F | [
332.972458604,
0.18181818181818182,
4,
0,
2,
8,
19,
2,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1cnc(Br)cc13.c13cnc(=O)n4c1.C4C(F)(F)F | [
332.972458604,
0.18181818181818182,
4,
0,
2,
8,
19,
2,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
c1cncc4c1.C64.n16cc5ncc1=O.c15ccnc(Br)c1 | [
342.011623072,
0.06666666666666667,
5,
0,
3,
6,
21,
3,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
c1ccc2nc7c6nc2c1.N17CCOCC1.c16ccc2[nH]nc(N)c2c1 | [
346.15420919600007,
0.21052631578947367,
7,
3,
5,
7,
26,
2,
0,
0,
1,
1,
2,
2,
4,
0,
1,
1
] |
CC5(C)C.O75.C74=O.N46.c16cc8ncn1.c18ccc2[nH]nc(N)c2c1 | [
326.14912381600004,
0.25,
8,
4,
3,
8,
24,
2,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc(S(N)(=O)=O)ccc14.O54.c15cc(C2=CCCCC2)ncn1 | [
331.099062404,
0.25,
6,
2,
3,
7,
23,
4,
0,
1,
0,
1,
1,
1,
2,
0,
0,
0
] |
C1CC=C(c2nc4nc5n2)CC1.O64.C6C(F)(F)F.N15CCOCC1 | [
344.146010508,
0.6666666666666666,
6,
0,
3,
9,
24,
4,
0,
1,
1,
2,
0,
1,
1,
0,
1,
1
] |
c1ccc7cc1.n17cnc2c6ncnc21.c16ccc2[nH]nc(N)c2c1 | [
327.1232434160001,
0,
7,
3,
5,
7,
25,
2,
0,
0,
0,
0,
2,
3,
5,
0,
0,
0
] |
Cc1nccc7n1.c17nc5cc6n1.c16ccc2[nH]nc(N)c2c1.C85.O8C | [
347.14945816400007,
0.16666666666666666,
8,
3,
4,
8,
26,
4,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
c1ccc5cc1.N85.C87=O.c17ccc6nn1.c16ccc2[nH]nc(N)c2c1 | [
330.12290906800007,
0,
7,
4,
4,
7,
25,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
C[NH+](C)/C=C/c1cc4ncc15.O5COC.c14ccc2[nH]nc(N)c2c1 | [
340.17680136409007,
0.2222222222222222,
7,
4,
3,
7,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO8.C8C5.O57.c17ccc2ncnc6c2c1.c16ccc2[nH]nc(N)c2c1 | [
335.1382247840001,
0.16666666666666666,
7,
3,
4,
7,
25,
5,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
c1cc2[nH]nc(N)c2cc15.c15cncc4n1.O64.C6C(F)(F)C(F)F | [
341.0899728520001,
0.21428571428571427,
6,
3,
3,
10,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC8.O84.C469.c19cc5nc(C)n1.c15ccc2[nH]nc(N)c2c1.O67.C7C | [
327.169524912,
0.35294117647058826,
7,
3,
3,
7,
24,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO7.C75=O.c15cc2ncnc6c2s1.c16ccc2[nH]nc(N)c2c1 | [
325.06334559200013,
0.06666666666666667,
7,
3,
4,
8,
23,
2,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
Cc1cc5no1.N85.C87=O.c17cccnc16.c16ccc2[nH]nc(N)c2c1 | [
334.11782368800004,
0.058823529411764705,
8,
4,
4,
8,
25,
3,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
c1cc2[nH]nc(N)c2cc16.c16ncnc2cc7ccc12.N17CCOCC1 | [
346.15420919600007,
0.21052631578947367,
7,
3,
5,
7,
26,
2,
0,
0,
1,
1,
2,
2,
4,
0,
1,
1
] |
c1ccc6cc1.C96.n19nnc2c7ncnc21.c17cnn8c1.C18CCC1 | [
331.15454354400003,
0.2777777777777778,
7,
0,
5,
7,
25,
4,
0,
1,
0,
1,
1,
3,
4,
1,
0,
1
] |
CO8.C8C5.c15noc7n1.c17ccc9nc1.c19cnn6c1.C16CCC1 | [
325.15387484800004,
0.4117647058823529,
7,
0,
4,
7,
24,
6,
0,
1,
0,
1,
0,
3,
3,
1,
0,
1
] |
C[NH+]1CCN8CC1.c18nc2ccccc2nc17.c17cnn6c1.C16CCC1 | [
349.21352122009,
0.45,
6,
1,
5,
6,
26,
3,
0,
1,
1,
2,
1,
2,
3,
1,
1,
2
] |
CC4.O84.C8(=O)C6.c16cnc9nc15.c15cnn7c1.C17CCC1.S9C | [
332.13069687999996,
0.5,
6,
0,
3,
7,
23,
6,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
c1nn6cc17.C16CCC1.c17nc8c2ncsc2n1.N18CCOCC1 | [
342.126280196,
0.5,
7,
0,
5,
8,
24,
3,
0,
1,
1,
2,
0,
3,
3,
1,
1,
2
] |
CO5.c15nc9cc2[nH]c6cc12.c19cnn7c1.C17CCC1.C86=O.O8C | [
326.13789043599996,
0.35294117647058826,
7,
1,
4,
7,
24,
4,
0,
1,
0,
1,
0,
3,
3,
1,
0,
1
] |
CC5.O85.C86=O.c16cn(C)c2c9ncnc12.c19cnn7c1.C17CCC1 | [
325.15387484800004,
0.4117647058823529,
7,
0,
4,
7,
24,
4,
0,
1,
0,
1,
0,
3,
3,
1,
0,
1
] |
c1cnc6cc17.c17cc2c([nH]1)CCNC2=O.c16cnn8c1.C18CCC1 | [
333.158960228,
0.3157894736842105,
6,
2,
5,
6,
25,
3,
0,
1,
1,
2,
0,
3,
3,
1,
0,
1
] |
Cc1cnc8nc16.c16cnn7c1.C17CCC1.N18CCC5CC1.C5[NH3+] | [
327.22917128409,
0.6111111111111112,
6,
3,
4,
6,
24,
4,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.