input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
c1ccc2c(c1)-c1nc6ncc1CO2.c16cnn7c1.C17CC[NH2+]CC1 | [
334.16623668009,
0.3157894736842105,
6,
2,
5,
6,
25,
2,
0,
0,
2,
2,
1,
2,
3,
0,
1,
1
] |
c1c5nc(=S)[nH]c16.C6(F)(F)F.c15cnn4c1.C14CC[NH2+]CC1 | [
330.09947756009007,
0.46153846153846156,
5,
3,
3,
9,
22,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
Cc1c5nc6nc1C.c15cnn4c1.C14CC[NH2+]CC1.C6(F)(F)F | [
326.15870668809004,
0.5333333333333333,
5,
2,
3,
8,
23,
2,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CS7.c17nc8cc6n1.N18CCCC1.c16cnn5c1.C15CC[NH2+]CC1 | [
345.18559222009003,
0.5882352941176471,
6,
2,
4,
7,
24,
4,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
CO7.c17cc2c6ncnc2cc1F.c16cnn5c1.C15CC[NH2+]CC1 | [
328.15681486809007,
0.35294117647058826,
6,
2,
4,
7,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1cc7nc2c6ncnc12.c16cnn5c1.C15CC[NH2+]CC1.C7(F)(F)F | [
349.13830559209,
0.375,
6,
2,
4,
9,
25,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO8.C85=O.c15cc6nc2ccccc12.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO8.C85=O.c15ccc2cc6ncc2c1.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC5.O85.C86=O.c16cc2ccc9cn2c1.c19cnn7c1.C17CC[NH2+]CC1 | [
339.18155239609,
0.3684210526315789,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC8=O.O85.[C@H]15Cc2ccc6cc2C1.c16cnn7c1.C17CC[NH2+]CC1 | [
326.18630342809,
0.47368421052631576,
5,
2,
4,
5,
24,
3,
0,
1,
1,
2,
1,
1,
2,
0,
1,
1
] |
CC8=O.O85.[C@@H]15Cc2ccc6cc2C1.c16cnn7c1.C17CC[NH2+]CC1 | [
326.18630342809,
0.47368421052631576,
5,
2,
4,
5,
24,
3,
0,
1,
1,
2,
1,
1,
2,
0,
1,
1
] |
CC(C)S(=O)(=O)c1ccccc14.c14cnn5c1.C15CC[NH2+]CC1 | [
334.15837442809004,
0.47058823529411764,
5,
2,
3,
6,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4(C)C7=O.c14cccc5c1.c15cnn6c1.C16CC[NH2+]CC1.O7C | [
328.2019534920899,
0.47368421052631576,
5,
2,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5(C)C.c15cc4cc8n1.c18cnn6c1.C16CC[NH2+]CC1.C74=O.O7C | [
343.21285252408995,
0.5263157894736842,
6,
2,
3,
6,
25,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
Cc1c4ccc8c15.C75=O.O7C.c18cnn6c1.C16CC[NH2+]CC1.O4C | [
330.18121804809,
0.4444444444444444,
6,
2,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO8.C85=O.c15ccc6c2ncccc12.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC1(C)CCCN7C1.c17ccnc6n1.c16cnn5c1.C15CC[NH2+]CC1 | [
341.24482134809,
0.631578947368421,
6,
2,
4,
6,
25,
3,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
CC(C)(C)C7=O.N74.c14cccnc15.c15cnn6c1.C16CC[NH2+]CC1 | [
328.21318687209003,
0.5,
6,
3,
3,
6,
24,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CS6.c16nc7cc5n1.C7(F)F.c15cnn4c1.C14CC[NH2+]CC1 | [
326.12454943609004,
0.5,
5,
2,
3,
8,
22,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1nn7cc16.C17CC[NH2+]CC1.c16cncc8n1.O85.C15CCCCC1 | [
328.21318687209,
0.6111111111111112,
6,
2,
4,
6,
24,
4,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
Cc1c6nc5nc1C.c16cnn7c1.C17CC[NH2+]CC1.c15cccnc1 | [
335.19787115609006,
0.3684210526315789,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CCC4.S46.c16ncnc8c17.c18cnn5c1.C15CC[NH2+]CC1.O7C | [
334.16960780808995,
0.5625,
6,
2,
3,
7,
23,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1nn7cc19.C17CC[NH2+]CC1.c19cncc5n1.O85.C86.C16CCCC1 | [
328.21318687209,
0.6111111111111112,
6,
2,
4,
6,
24,
5,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
c1cc2c(cc16C1(CCOCC1)CN2.c16cnn7c1.C17CC[NH2+]CC1 | [
339.21793790409004,
0.55,
5,
3,
5,
5,
25,
2,
0,
0,
3,
3,
1,
1,
2,
0,
2,
2
] |
c1c7cn2ncnc2c16.c16cnn5c1.C15CC[NH2+]CC1.C7(F)(F)F | [
337.13830559209,
0.4,
6,
2,
4,
9,
24,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO8.c18ccc7cc1.c17ccc6nn1.c16cnn5c1.C15CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1c6nc5nc1C.c16cnn7c1.C17CC[NH2+]CC1.c15ccncc1 | [
335.19787115609006,
0.3684210526315789,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
c1cncc6c1.c16nc7c2c(n1)CCC2.c17cnn8c1.C18CC[NH2+]CC1 | [
347.19787115609,
0.4,
6,
2,
5,
6,
26,
3,
0,
1,
1,
2,
0,
3,
3,
0,
1,
1
] |
c1ccc6cc1.C86.O85.c15cc9ncn1.c19cnn7c1.C17CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CN7C.C7(=O)S6.c16ccc5nc1.c15cnn4c1.C14CC[NH2+]CC1 | [
332.15395774409,
0.4375,
6,
2,
3,
7,
23,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1ccc2c(c1)CN8C2.c18ccnc7n1.c17cnn6c1.C16CC[NH2+]CC1 | [
347.19787115609,
0.35,
6,
2,
5,
6,
26,
3,
0,
0,
2,
2,
1,
2,
3,
0,
1,
1
] |
C[C@H]1CCCN7C1.c17cc6ncn1.c16cnn5c1.C15CC[NH2+]CC1 | [
327.22917128409,
0.6111111111111112,
6,
2,
4,
6,
24,
3,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
C[C@@H]1CCCN7C1.c17cc6ncn1.c16cnn5c1.C15CC[NH2+]CC1 | [
327.22917128409,
0.6111111111111112,
6,
2,
4,
6,
24,
3,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
CC8.c18cc7nc6n1.c16ccncc1.c17cnn5c1.C15CC[NH2+]CC1 | [
335.19787115609,
0.3684210526315789,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC8.O85.c15nc6nc2c1CCCC2.c16cnn7c1.C17CC[NH2+]CC1 | [
328.21318687209,
0.6111111111111112,
6,
2,
4,
6,
24,
4,
0,
1,
1,
2,
0,
2,
2,
0,
1,
1
] |
CC4(C)C.c14nc5cc8n1.c18cnn6c1.C16CC[NH2+]CC1.C75.O7C | [
330.22883693609,
0.6111111111111112,
6,
2,
3,
6,
24,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC4(C)C.O74.C7(=O)C5.c15cccnc18.c18cnn6c1.C16CC[NH2+]CC1 | [
343.21285252409,
0.5263157894736842,
6,
2,
3,
6,
25,
4,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1ccc2c(c1)-c1nnc6cc1CO2.c16cnn7c1.C17CC[NH2+]CC1 | [
334.16623668009,
0.3157894736842105,
6,
2,
5,
6,
25,
2,
0,
0,
2,
2,
1,
2,
3,
0,
1,
1
] |
c1ccc6cc1.n16cnc2c7ncnc21.c17cnn8c1.C18CC[NH2+]CC1 | [
346.17747006009,
0.2631578947368421,
7,
2,
5,
7,
26,
3,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
c1cnc8cc17.c17nc6no1.C16CC1.c18cnn9c1.C19CC[NH2+]CC1 | [
337.17713571209003,
0.4444444444444444,
7,
2,
5,
7,
25,
4,
0,
1,
1,
2,
0,
3,
3,
1,
1,
2
] |
c1csc2c5ncc(C(N)=S)c12.c15cnn6c1.C16CC[NH2+]CC1 | [
344.09981399609,
0.3125,
5,
4,
4,
7,
23,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
Cc1c6nc5nc1C.c16cnn7c1.C17CC[NH2+]CC1.c15ccccn1 | [
335.19787115609006,
0.3684210526315789,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO8.c18ccc7cc1.c17nccc6n1.c16cnn5c1.C15CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO8.C85=O.c15cc2ccccc2c6n1.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4.N846.C6C.C87=O.c17ccc5cc1.c15cnn9c1.C19CC[NH2+]CC1 | [
327.21793790409004,
0.47368421052631576,
5,
2,
3,
5,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC1CCN7CC1.c17cncc6n1.c16cnn5c1.C15CC[NH2+]CC1 | [
327.22917128409,
0.6111111111111112,
6,
2,
4,
6,
24,
3,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
c1cnccc16.c16nc7c2c(n1)CCC2.c17cnn8c1.C18CC[NH2+]CC1 | [
347.19787115609,
0.4,
6,
2,
5,
6,
26,
3,
0,
1,
1,
2,
0,
3,
3,
0,
1,
1
] |
CC1CCN7CC1.c17ccc6nn1.c16cnn5c1.C15CC[NH2+]CC1 | [
327.22917128409,
0.6111111111111112,
6,
2,
4,
6,
24,
3,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
CO8.C85=O.c15cccc2nc6ccc12.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1nn7cc16.C17CC[NH2+]CC1.c16ncnc2sc3c(c12)CCC3 | [
326.14339306009,
0.47058823529411764,
5,
2,
5,
6,
23,
2,
0,
1,
1,
2,
0,
3,
3,
0,
1,
1
] |
CO8.c18cccc7c1.c17ccc6nn1.c16cnn5c1.C15CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1nn5cc16.C15CC[NH2+]CC1.c16nnc2c(c17CCC2.C7(F)(F)F | [
338.15870668809004,
0.5625,
5,
2,
4,
8,
24,
2,
0,
1,
1,
2,
0,
2,
2,
0,
1,
1
] |
c1ccnc6c1.c16nc7c2c(n1)CCC2.c17cnn8c1.C18CC[NH2+]CC1 | [
347.19787115609,
0.4,
6,
2,
5,
6,
26,
3,
0,
1,
1,
2,
0,
3,
3,
0,
1,
1
] |
c1cc(F)ccc15.C85.c18nccc6n1.c16cnn7c1.C17CC[NH2+]CC1 | [
338.17755031209003,
0.3157894736842105,
5,
2,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO8.c18ccccc17.c17cc6ncn1.c16cnn5c1.C15CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
c1nn5cc16.C15CC[NH2+]CC1.c16cncc7n1.N17CCCCCC1 | [
327.22917128409,
0.6111111111111112,
6,
2,
4,
6,
24,
3,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
c1cc6nc2nc7[nH]c12.C7(F)(F)F.c16cnn5c1.C15CC[NH2+]CC1 | [
337.13830559209,
0.4,
6,
3,
4,
9,
24,
2,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
c1ccc5cc1.N85.C86=O.c16ccc9nn1.c19cnn7c1.C17CC[NH2+]CC1 | [
349.17713571209003,
0.2631578947368421,
7,
3,
4,
7,
26,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO8.c18ccccc17.c17ccnc6n1.c16cnn5c1.C15CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO8.c18ccc7cc1.c17cc6ncn1.c16cnn5c1.C15CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC8.c18cc6nc7n1.c17ccccn1.c16cnn5c1.C15CC[NH2+]CC1 | [
335.19787115609,
0.3684210526315789,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO8.c18ccccc17.c17ccc6nn1.c16cnn5c1.C15CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cc3ncc14.c14cc6c5cc18.C8C7=O.O7C.O5C.O6C.O3C | [
331.141972772,
0.3333333333333333,
6,
0,
2,
6,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cc6ncc15.c15ccc2c(c1)CC[C@@H]4O2.C4(=O)N(C)OC.O6C | [
342.15795718399994,
0.3684210526315789,
6,
0,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Cc1cc6ncc15.c15ccc2c(c1)CC[C@H]4O2.C4(=O)N(C)OC.O6C | [
342.15795718399994,
0.3684210526315789,
6,
0,
3,
6,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC4.O74.C7(=O)CC5.c15ccccc18.c18cnn6c1.C16CC[NH2+]CC1 | [
328.20195349209,
0.47368421052631576,
5,
2,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4.O74.C7(=O)CC5.c15ccc8cc1.c18cnn6c1.C16CC[NH2+]CC1 | [
328.20195349209,
0.47368421052631576,
5,
2,
3,
5,
24,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO8.C85=O.c15cc2c6cncc2s1.c16cnn7c1.C17CC[NH2+]CC1 | [
343.12232326809004,
0.35294117647058826,
6,
2,
4,
7,
24,
3,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO8.C85=O.c15ccc6c2cccnc12.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC5.O85.C86=O.c16cc2c9ccnc2[nH]1.c19cnn7c1.C17CC[NH2+]CC1 | [
340.17680136409,
0.3888888888888889,
7,
3,
4,
7,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CO8.C85=O.c15nccc2c6cccc12.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO8.C85=O.C157CC1.c17ccc9cc1.c19cnn6c1.C16CC[NH2+]CC1 | [
326.18630342809,
0.47368421052631576,
5,
2,
4,
5,
24,
4,
0,
1,
1,
2,
1,
1,
2,
1,
1,
2
] |
CC3.O73.C7(=O)C5.c15cnc8nc14.c14ccc(F)c6c1.C6O.S8C | [
336.0943916240001,
0.3125,
5,
1,
2,
7,
23,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cc4c5cc18.c18cnn6c1.C16CC[NH2+]CC1.C75=O.O7C.O4C | [
330.18121804808993,
0.4444444444444444,
6,
2,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO8.C85=O.c15ccc2c6cccc2n1.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO8.C85=O.c15cnc2ccc6cc2c1.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cc6ccc17.N17CCOCC1.c16cnn5c1.C15CC[NH2+]CC1 | [
327.21793790409004,
0.5263157894736842,
5,
2,
4,
5,
24,
3,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
c1cc5ccc19.c19cnn7c1.C17CC[NH2+]CC1.O85.C8C6.[NH+]16CCCC1 | [
342.24086442018,
0.55,
5,
3,
4,
5,
25,
6,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
CO8.C85=O.c15cnc2cc6ccc2c1.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO8.C85=O.c15nc2ccc6cc2s1.c16cnn7c1.C17CC[NH2+]CC1 | [
343.12232326809004,
0.35294117647058826,
6,
2,
4,
7,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
Cc1cc4ncc15.c15ccc6cc1.C6CC7=O.N17CCOCC1.O4C | [
340.17869262799996,
0.4,
5,
0,
3,
5,
25,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC4(C)C.O74.C75=O.c15cncc8c1.c18cnn6c1.C16CC[NH2+]CC1 | [
329.19720246009,
0.5,
6,
2,
3,
6,
24,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CO7.c17ncc5cc14.c15cnn6c1.C16CC[NH2+]CC1.C4(F)(F)F | [
327.14272227608996,
0.4666666666666667,
5,
2,
3,
8,
23,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1cc5ccc16.c16cnn7c1.C17CC[NH2+]CC1.c15n[nH]c(=S)o1 | [
328.12265761609,
0.3125,
6,
3,
4,
7,
23,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO7.c17ncc4cc15.C4(F)(F)F.c15cnn6c1.C16CC[NH2+]CC1 | [
327.14272227609,
0.4666666666666667,
5,
2,
3,
8,
23,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC5.O85.C86=O.c16noc2cc9ccc12.c19cnn7c1.C17CC[NH2+]CC1 | [
341.16081695209004,
0.3888888888888889,
7,
2,
4,
7,
25,
4,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC3.O73.C75=O.c15cnc4nc16.C6(F)(F)F.c14ccc(F)c8c1.C8O | [
344.07840512399997,
0.26666666666666666,
5,
1,
2,
9,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.O73.C74=O.c14cc8c6nc15.O5C.O6C.c18cnc9cc1C.O9C | [
332.13722174,
0.35294117647058826,
7,
0,
2,
7,
24,
6,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC3.O73.C75=O.c15cnc6nc14.c14ccc(F)c8c1.C8O.C6(F)(F)F | [
344.078405124,
0.26666666666666666,
5,
1,
2,
9,
24,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
c1cc6cc(C=7c1.c16cnn5c1.C15CC[NH2+]CC1.C1=7CCCNC1=O | [
337.20228784009,
0.4,
5,
3,
4,
5,
25,
3,
0,
0,
2,
2,
1,
1,
2,
0,
2,
2
] |
c1ccc6cc1.C86.O85.c15ncc9cn1.c19cnn7c1.C17CC[NH2+]CC1 | [
336.18188674409004,
0.3157894736842105,
6,
2,
4,
6,
25,
5,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CO8.C85=O.c15ccc2ncc6cc2c1.c16cnn7c1.C17CC[NH2+]CC1 | [
337.16590233209,
0.3157894736842105,
6,
2,
4,
6,
25,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC1(C)C(=O)Nc2cc(F)c5cc21.c15cnn6c1.C16CC[NH2+]CC1 | [
329.17721596409,
0.4444444444444444,
5,
3,
4,
6,
24,
2,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
c1c5cncc16.c16cnn7c1.C17CC[NH2+]CC1.C85.[NH+]18CCCCC1 | [
327.24119876817997,
0.5789473684210527,
5,
3,
4,
5,
24,
4,
0,
0,
2,
2,
0,
2,
2,
0,
2,
2
] |
CC5.O85.C86=O.c16cc2ncc9cc2[nH]1.c19cnn7c1.C17CC[NH2+]CC1 | [
340.17680136409,
0.3888888888888889,
7,
3,
4,
7,
25,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC4(C)C7=O.c14ccc5cc1.c15cnn6c1.C16CC[NH2+]CC1.O7C | [
328.2019534920899,
0.47368421052631576,
5,
2,
3,
5,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC6(C)C.O86.C84=O.N47.c17ncc5cn1.c15cnn9c1.C19CC[NH2+]CC1 | [
345.20335046009006,
0.5294117647058824,
8,
3,
3,
8,
25,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CO8.C8CC4.O46.c16cc5ccc17.O7C.c15cnn9c1.C19CC[NH2+]CC1 | [
346.21251817609004,
0.5263157894736842,
6,
2,
3,
6,
25,
8,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1noc5n1.c15ccc6cc1F.c16cnn7c1.C17CC[NH2+]CC1 | [
328.15681486809007,
0.35294117647058826,
6,
2,
4,
7,
24,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC4(C)C.O74.C75=O.c15ccc8cn1.c18cnn6c1.C16CC[NH2+]CC1 | [
329.19720246009,
0.5,
6,
2,
3,
6,
24,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.