input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
Cc1cc4no1.N74.C75=O.c15cccnc18.c18ccc(F)c6c1.C6O | [
327.10191952799994,
0.11764705882352941,
6,
2,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1c7nc(C)nc1C.c17ccc5cc1.C65=O.N63.C3CC4.[NH+]4(C)C | [
327.21793790409,
0.42105263157894735,
5,
2,
2,
5,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO7.C7C4.c14noc6n1.c16ccc8nc1.c18ccc(F)c5c1.C5O | [
329.11756959199994,
0.23529411764705882,
6,
1,
3,
7,
24,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cn2c8cccc2[nH+]1.c18ccc6cc1.C76=O.N74.C4CC5.[NH+]5(C)C | [
338.20956429218,
0.3,
5,
3,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]5C.C5CC6.N76.C74=O.c14ccc8cc1.c18ccccc19.N39.C3(N)=O | [
341.19720246009007,
0.2631578947368421,
6,
5,
2,
6,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2c(c1)CC(=O)N2 | [
338.18630342809,
0.3,
5,
3,
3,
5,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2nccnc2c1 | [
335.1866377760901,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2cncnc2c1 | [
335.18663777609004,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1ncc4cc13.c14ccc8cc1.C78=O.N75.C5CC6.[NH+]6(C)C.O3C | [
328.20195349208996,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2c(c1)NCCO2 | [
340.20195349209,
0.35,
5,
3,
3,
5,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2c(c1)COC2=O | [
339.17031901609,
0.3,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5CC6.N76.C78=O.c18ccc4cc1.c14cnc3c(F)c1.O3C | [
332.17688161609,
0.3333333333333333,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cn1cnc2cc8ccc21.c18ccc6cc1.C76=O.N74.C4CC5.[NH+]5(C)C | [
337.20228784009004,
0.3,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18cccc2ncncc12 | [
335.1866377760901,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]3C.C3CC5.N75.C76=O.c16ccc4cc1.c14ccccc18.C8(=O)[O-] | [
326.16304256399997,
0.2631578947368421,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5CC6.N76.C78=O.c18ccc4cc1.c14cc(F)ncc13.O3C | [
332.17688161609,
0.3333333333333333,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC3.O35.c15ccnc8n1.c18ccc4cc1.C74=O.N76.C6CC9.[NH+]9(C)C | [
343.21285252409,
0.42105263157894735,
6,
2,
2,
6,
25,
9,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC3.O35.c15nccnc18.c18ccc4cc1.C74=O.N76.C6CC9.[NH+]9(C)C | [
343.21285252409,
0.42105263157894735,
6,
2,
2,
6,
25,
9,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1c(C)nnc7c1C.c17ccc5cc1.C65=O.N63.C3CC4.[NH+]4(C)C | [
327.21793790409004,
0.42105263157894735,
5,
2,
2,
5,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3C.O35.c15nccnc18.c18ccc4cc1.C74=O.N76.C6CC9.[NH+]9(C)C | [
343.21285252409,
0.42105263157894735,
6,
2,
2,
6,
25,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18cc2c(nn1)CCCC2 | [
339.21793790409004,
0.45,
5,
2,
3,
5,
25,
6,
0,
1,
0,
1,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18cccc2c1OCO2 | [
327.17031901609,
0.3157894736842105,
5,
2,
3,
5,
24,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
Cc1cnc2ncc8cc2n1.c18ccc6cc1.C76=O.N74.C4CC5.[NH+]5(C)C | [
350.19753680809004,
0.3,
6,
2,
3,
6,
26,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2ncncc2c1 | [
335.1866377760901,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]3C.C3CC4.N64.C65=O.c15ccc7cc1.c17nc(F)c(F)cc1F | [
338.14747330809,
0.29411764705882354,
4,
2,
2,
7,
24,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.O35.c15ccc8cn1.c18ccc4cc1.C74=O.N76.C6CC9.[NH+]9(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18cccc2cncnc12 | [
335.1866377760901,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1cc2nccn2cc18.c18ccc6cc1.C76=O.N74.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
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18ccc2c(c1)C(=O)OC2 | [
339.17031901609,
0.3,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC7=O.N79.c19ccccc18.c18ccc4cc1.C34=O.N35.C5CC6.[NH+]6(C)C | [
340.20195349209,
0.3,
5,
3,
2,
5,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5CC6.N76.C78=O.c18ccc4cc1.c14ccc3c(F)n1.O3C | [
332.17688161609,
0.3333333333333333,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cn1ccc2ncc8cc21.c18ccc6cc1.C76=O.N74.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
] |
Cc1ccnc3c14.c14ccc8cc1.C78=O.N75.C5CC6.[NH+]6(C)C.O3C | [
328.20195349208996,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N75.C76=O.c16ccc8cc1.c18cccc2c1C[NH2+]CC2 | [
339.22996538818006,
0.38095238095238093,
4,
4,
3,
4,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[NH+]5C.C5CC6.N76.C78=O.c18ccc4cc1.c14c3cccc1N.O3C | [
328.20195349209,
0.3157894736842105,
5,
4,
2,
5,
24,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cn1cnc2c8cccc21.c18ccc6cc1.C76=O.N74.C4CC5.[NH+]5(C)C | [
337.20228784009004,
0.3,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]5C.C5CC6.N76.C74=O.c14ccc8cc1.c18cccc9c1.N39.C3(N)=O | [
341.19720246009007,
0.2631578947368421,
6,
5,
2,
6,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC7=O.O75.c15cccc8c1.c18ccc4cc1.C34=O.N36.C6CC9.[NH+]9(C)C | [
341.18596908009005,
0.3,
5,
2,
2,
5,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1nc3ccc14.O3C.c14ccc8cc1.C78=O.N75.C5CC6.[NH+]6(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.O35.c15cc8ccn1.c18ccc4cc1.C74=O.N76.C6CC9.[NH+]9(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC7=O.N79.c19ccc8cc1.c18ccc4cc1.C34=O.N35.C5CC6.[NH+]6(C)C | [
340.20195349209,
0.3,
5,
3,
2,
5,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC7.N57.C58=O.c18ccc6cc1.c16nccc3c1F.O3C | [
332.17688161609,
0.3333333333333333,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18ccc2ccnnc2c1 | [
335.1866377760901,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC3.O35.c15cc4nc(C)n1.c14ccc7cc1.C67=O.N68.C8CC9.[NH+]9(C)C | [
343.21285252409,
0.42105263157894735,
6,
2,
2,
6,
25,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ncc3cc16.O3C.c16ccc8cc1.C58=O.N54.C4CC7.[NH+]7(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]5C.C5CC8.N38.C39=O.c19ccc4cc1.c14cccc7c1.C67=O.O6C | [
341.18596908009,
0.3,
5,
2,
2,
5,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC7.N57.C58=O.c18ccc6cc1.c16cnc(F)c3c1.O3C | [
332.17688161609,
0.3333333333333333,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ccc6c3n1.O3C.c16ccc8cc1.C58=O.N54.C4CC7.[NH+]7(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18cncc2cccnc12 | [
335.18663777609004,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1c3cncc16.O3C.c16ccc8cc1.C58=O.N54.C4CC7.[NH+]7(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1cc8c2nccn2c1.c18ccc7cc1.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
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18cccc2c1OCCO2 | [
341.18596908009,
0.35,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC7.N57.C58=O.c18ccc6cc1.c16cc(F)cnc13.O3C | [
332.17688161609,
0.3333333333333333,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C68=O.c18ccc7cc1.c17cccc9c1.C9C[NH3+] | [
327.22996538818006,
0.35,
4,
5,
2,
4,
24,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1c8cnc2nc[nH]c12.c18ccc7cc1.C67=O.N64.C4CC5.[NH+]5(C)C | [
338.19753680809004,
0.3157894736842105,
6,
3,
3,
6,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC8C.c18nccnc16.c16ccc7cc1.C57=O.N53.C3CC4.[NH+]4(C)C | [
327.21793790409004,
0.42105263157894735,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18cnc2ccncc2c1 | [
335.18663777609004,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C68=O.c18ccc7cc1.c17ccccc19.C9C[NH3+] | [
327.22996538818006,
0.35,
4,
5,
2,
4,
24,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1cc3c6cn1.c16ccc8cc1.C58=O.N54.C4CC7.[NH+]7(C)C.O3C | [
328.20195349208996,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]3C.C3CC4.N54.C57=O.c17ccc6cc1.c16cnc8cn1.S8C | [
331.15870877609,
0.35294117647058826,
5,
2,
2,
6,
23,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC8.c18ncc(F)c6n1.c16ccc7cc1.C57=O.N53.C3CC4.[NH+]4(C)C | [
331.19286602809,
0.3888888888888889,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.O35.c15ncccc14.c14ccc7cc1.C67=O.N68.C8CC9.[NH+]9(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18ccc2c(c1)OCO2 | [
327.17031901609,
0.3157894736842105,
5,
2,
3,
5,
24,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18cnc2cccnc2c1 | [
335.1866377760901,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18cccc2c1CC[NH2+]C2 | [
339.22996538818006,
0.38095238095238093,
4,
4,
3,
4,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
Cc1nc2nc[nH]c2cc18.c18ccc7cc1.C67=O.N64.C4CC5.[NH+]5(C)C | [
338.19753680809004,
0.3157894736842105,
6,
3,
3,
6,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C68=O.c18ccc7cc1.c17cccc9c1.c19ncn[nH]1 | [
350.1975368080901,
0.25,
6,
3,
3,
6,
26,
7,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1nc2cncc8c2o1.c18ccc7cc1.C67=O.N64.C4CC5.[NH+]5(C)C | [
339.18155239609,
0.3157894736842105,
6,
2,
3,
6,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18ccc2c(c1)OCCN2 | [
340.20195349209,
0.35,
5,
3,
3,
5,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC8C.n18cc6ccc1=O.c16ccc7cc1.C57=O.N53.C3CC4.[NH+]4(C)C | [
342.21760355609,
0.4,
5,
2,
2,
5,
25,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18cccc2cnncc12 | [
335.1866377760901,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC3.O35.c15cncc4c1.c14ccc7cc1.C67=O.N68.C8CC9.[NH+]9(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1c6ccnc13.O3C.c16ccc8cc1.C58=O.N54.C4CC7.[NH+]7(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1nc2c8cncc2[nH]1.c18ccc7cc1.C67=O.N64.C4CC5.[NH+]5(C)C | [
338.19753680809004,
0.3157894736842105,
6,
3,
3,
6,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1nc2cc8cnc2o1.c18ccc7cc1.C67=O.N64.C4CC5.[NH+]5(C)C | [
339.18155239609,
0.3157894736842105,
6,
2,
3,
6,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cn1ccc2c8ccnc21.c18ccc7cc1.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
] |
CC8C.n18cccc6c1=O.c16ccc7cc1.C57=O.N53.C3CC4.[NH+]4(C)C | [
342.21760355609,
0.4,
5,
2,
2,
5,
25,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.O35.c15cc4cnc1F.c14ccc7cc1.C67=O.N68.C8CC9.[NH+]9(C)C | [
346.19253168009004,
0.3684210526315789,
5,
2,
2,
6,
25,
8,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC7.N57.C58=O.c18ccc6cc1.c16nc(F)ccc13.O3C | [
332.17688161609,
0.3333333333333333,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18cc(F)c2nccn2c1 | [
341.17721596409,
0.2631578947368421,
5,
2,
3,
6,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH2+]3.C37.c17ccccc14.c14ccc9cc1.C69=O.N65.C5CC8.[NH+]8(C)C | [
327.22996538818006,
0.35,
4,
4,
2,
4,
24,
8,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1cc6cc3n1.O3C.c16ccc8cc1.C58=O.N54.C4CC7.[NH+]7(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18cccc2c1COC2=O | [
339.17031901609,
0.3,
5,
2,
3,
5,
25,
6,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C68=O.c18ccc7cc1.c17ccc9cc1.C19([NH3+])CC1 | [
339.22996538818006,
0.38095238095238093,
4,
5,
3,
4,
25,
7,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
Cn1ccc2cc8cnc21.c18ccc7cc1.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
] |
Cc1cc8cn2ccnc12.c18ccc7cc1.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
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18ccc2nnccc2c1 | [
335.1866377760901,
0.25,
5,
2,
3,
5,
25,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]3C.C3CC4.N54.C56=O.c16ccc7cc1.c17ccccc1S(C)=O | [
345.16312546009004,
0.3157894736842105,
4,
2,
2,
5,
24,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]3C.C3CC4.N54.C56=O.c16ccc7cc1.c17ccccc1S(C)=O | [
345.16312546009004,
0.3157894736842105,
4,
2,
2,
5,
24,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1nc2ncc8cc2o1.c18ccc7cc1.C67=O.N64.C4CC5.[NH+]5(C)C | [
339.18155239609,
0.3157894736842105,
6,
2,
3,
6,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1cnc3c6c1.O3C.c16ccc8cc1.C58=O.N54.C4CC7.[NH+]7(C)C | [
328.20195349209,
0.3684210526315789,
5,
2,
2,
5,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1nc2[nH]ccc2nc18.c18ccc7cc1.C67=O.N64.C4CC5.[NH+]5(C)C | [
338.19753680809004,
0.3157894736842105,
6,
3,
3,
6,
25,
6,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC7.N57.C58=O.c18ccc6cc1.c16cc3ncc1F.O3C | [
332.17688161609,
0.3333333333333333,
5,
2,
2,
6,
24,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C68=O.c18ccc7cc1.c17cccc9c1.C19([NH3+])CC1 | [
339.22996538818006,
0.38095238095238093,
4,
5,
3,
4,
25,
7,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
CC7C.c17cc4c5cc1F.O5C.c14nccnc16.N16CC[NH2+]CC1 | [
331.19286602809,
0.4444444444444444,
5,
2,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[NH+]4C.C4CC7.N57.C58=O.c18ccc6cc1.c16ccc3cc1N.O3C | [
328.20195349209,
0.3157894736842105,
5,
4,
2,
5,
24,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C68=O.c18ccc7cc1.c17ccc9nc1.n19ccnc1 | [
350.19753680809004,
0.25,
6,
2,
3,
6,
26,
7,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18cccc2c1CC[C@@H]2[NH3+] | [
339.22996538818006,
0.38095238095238093,
4,
5,
3,
4,
25,
6,
0,
1,
0,
1,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C67=O.c17ccc8cc1.c18cccc2c1CC[C@H]2[NH3+] | [
339.22996538818006,
0.38095238095238093,
4,
5,
3,
4,
25,
6,
0,
1,
0,
1,
2,
0,
2,
0,
0,
0
] |
C[NH+]4C.C4CC5.N65.C68=O.c18ccc7cc1.c17cccc9c1F.C9[NH3+] | [
331.20489351218004,
0.3157894736842105,
4,
5,
2,
5,
24,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
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