input
stringlengths 7
3.57k
| mc_labels
sequence |
|---|---|
c1ccc7c4c1.c14cc6cc(F)c1.C6(=O)[O-].C57=O.N15CCC([NH3+])CC1 | [
342.13797068800005,
0.2631578947368421,
5,
3,
3,
6,
25,
3,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1ccc(F)c7c1.C47.n14nc6ccc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
341.07432223190995,
0.05555555555555555,
5,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]1CCN6CC1.C64=O.c14cccc5c1.c15cc7cc(F)c1.C7(=O)[O-] | [
342.137970688,
0.2631578947368421,
5,
1,
3,
6,
25,
3,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1cc(F)ccc17.C47.n14nc6ccc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
341.07432223190995,
0.05555555555555555,
5,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cnccc17.C67.O64.c14ncc8cn1.c18cc5cc(F)c1.C5(=O)[O-] | [
324.07899301191,
0.058823529411764705,
6,
0,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
C[NH+]1CCN6CC1.C64=O.c14ccccc15.c15cc7cc(F)c1.C7(=O)[O-] | [
342.137970688,
0.2631578947368421,
5,
1,
3,
6,
25,
3,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1cc(F)ccc14.n14nccc6c1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
327.05867216790995,
0,
5,
0,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc7cc(F)c1.C47.n14cc6cnc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
341.07432223190995,
0.05555555555555555,
5,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc4cc6c1.C54=O.N15CCC([NH3+])CC1.c16cc7cc(F)c1.C7(=O)[O-] | [
342.137970688,
0.2631578947368421,
5,
3,
3,
6,
25,
3,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1cc7cc(F)c1.C47.n14ncc6cc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
341.07432223190995,
0.05555555555555555,
5,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO5.c15cccc7c1.n17ncc4cc1=O.c14cc6cc(F)c1.C6(=O)[O-] | [
339.07865866390995,
0.05555555555555555,
6,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc(F)ccc17.C47.n14cc6ncc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
341.07432223190995,
0.05555555555555555,
5,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CC5C.N53.S3(=O)(=O)c1ccc4cc1.c14cc6cc(F)c1.C6(=O)[O-] | [
336.07113075991,
0.1875,
5,
1,
2,
7,
23,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
c1cc5cc8c1.C65=O.N64.C14CC[NH2+]CC1.c18cc7cc(F)c1.C7(=O)[O-] | [
342.137970688,
0.2631578947368421,
5,
3,
3,
6,
25,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1cc(F)ccc17.C47.n14cc6cnc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
341.07432223190995,
0.05555555555555555,
5,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO3.c13cc4c8cc16.c16cc7cc(F)c1.C7(=O)[O-].C58=O.O5C.O4C | [
333.07798996790996,
0.17647058823529413,
6,
0,
2,
7,
24,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
c1cc7ccc18.c18cc5cc(F)c1.C5(=O)[O-].C67=O.N64.C14CC[NH2+]CC1 | [
342.13797068800005,
0.2631578947368421,
5,
3,
3,
6,
25,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1cc(F)ccc14.n14cc6ncc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
327.05867216790995,
0,
5,
0,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO5.c15ccc7cc1.n17nc4ccc1=O.c14cc6cc(F)c1.C6(=O)[O-] | [
339.07865866390995,
0.05555555555555555,
6,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO5.C54=O.c14cccc6c17.C37=O.O3C.c16cc8cc(F)c1.C8(=O)[O-] | [
331.06233990390996,
0.11764705882352941,
6,
0,
2,
7,
24,
4,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
c1cc7cc(F)c1.C47.n14nc6ccc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
341.07432223190995,
0.05555555555555555,
5,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc4cc(F)c1.n14nccc6c1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
327.05867216790995,
0,
5,
0,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
COCO3.c13ccc6cc17.c17cc4cc(F)c1.C4(=O)[O-].C6C5=O.O5C | [
347.09364003190996,
0.2222222222222222,
6,
0,
2,
7,
25,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
c1cc4cc(F)c1.n14ncc6cc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
327.05867216790995,
0,
5,
0,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cnccc17.C67.O64.c14cnc8cn1.c18cc5cc(F)c1.C5(=O)[O-] | [
324.07899301191,
0.058823529411764705,
6,
0,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc7cc(F)c1.C47.n14cc6ncc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
341.07432223190995,
0.05555555555555555,
5,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO5.C54=O.c14ccc(S(C)(=O)=O)c6c1.c16ccc2c(c1)CCCN2 | [
345.103479088,
0.2777777777777778,
5,
1,
3,
6,
24,
3,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CO5.C54=O.c14ccc6cc1S(C)(=O)=O.c16ccc2c(c1)CCCN2 | [
345.1034790880001,
0.2777777777777778,
5,
1,
3,
6,
24,
3,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C[C@H]1C(=O)N[NH+]=C2COc3ccc6cc3N21.c16ccc2c(c1)CCCN2 | [
349.16590233209007,
0.3,
6,
3,
5,
6,
26,
1,
0,
0,
3,
3,
2,
0,
2,
0,
0,
0
] |
c1cc(F)ccc17.C47.n14nccc6c1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
341.07432223190995,
0.05555555555555555,
5,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc(S(=O)(=O)[C@@H]2CCNC2)ccc15.c15ccc2c(c1)CCCN2 | [
342.140198944,
0.3684210526315789,
4,
2,
4,
5,
24,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
c1cc(S(=O)(=O)[C@H]2CCNC2)ccc15.c15ccc2c(c1)CCCN2 | [
342.140198944,
0.3684210526315789,
4,
2,
4,
5,
24,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CO6.C67=O.c17cc8cnc15.C45=O.O4C.c18ccc2c(c1)CCCN2 | [
326.126657056,
0.2777777777777778,
6,
1,
3,
6,
24,
3,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
c1cc(F)ccc14.n14ncc6cc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
327.05867216790995,
0,
5,
0,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1ccc7c8c1.c18cc5cc(F)c1.C5(=O)[O-].C67=O.N64.C14CC[NH2+]CC1 | [
342.13797068800005,
0.2631578947368421,
5,
3,
3,
6,
25,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1cc7ccc14.c14cc6cc(F)c1.C6(=O)[O-].C57=O.N15CCC([NH3+])CC1 | [
342.13797068800005,
0.2631578947368421,
5,
3,
3,
6,
25,
3,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
c1cc5c2c(c1)S(=O)(=O)NC(=O)N2.c15ccc2c(c1)CCCN2 | [
329.08341234000005,
0.1875,
6,
3,
4,
7,
23,
1,
0,
0,
2,
2,
2,
0,
2,
0,
0,
0
] |
c1cc6ccc15.c15ccc2c(c1)CCCN2.N16CCS(=O)(=O)CC1 | [
342.1401989439999,
0.3684210526315789,
4,
1,
4,
5,
24,
2,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CO6.C65=O.c15cc8cc7n1.C47=O.O4C.c18ccc2c(c1)CCCN2 | [
326.126657056,
0.2777777777777778,
6,
1,
3,
6,
24,
3,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CO4.c14nc5c7cc18.O5C.C67=O.O6C.c18ccc2c(c1)CCCN2 | [
328.14230712,
0.3333333333333333,
6,
1,
3,
6,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
c1cc5c2c(c1)C1(CC[NH2+]CC1)C(=O)N2.c15cc6cc(F)c1.C6(=O)[O-] | [
340.122320624,
0.2631578947368421,
5,
3,
4,
6,
25,
2,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
c1ccc(F)c7c1.C47.n14cc6cnc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
341.07432223190995,
0.05555555555555555,
5,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO5.c15cccc7c1.n17nc4ccc1=O.c14cc6cc(F)c1.C6(=O)[O-] | [
339.07865866390995,
0.05555555555555555,
6,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1ccc(F)c7c1.C47.n14cc6ncc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
341.07432223190995,
0.05555555555555555,
5,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO5.c15ccc7cc1.n17cc4ncc1=O.c14cc6cc(F)c1.C6(=O)[O-] | [
339.07865866390995,
0.05555555555555555,
6,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1ccnc7c1.C67.O64.c14cnc8cn1.c18cc5cc(F)c1.C5(=O)[O-] | [
324.07899301191,
0.058823529411764705,
6,
0,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc7cc(F)c1.C47.n14nccc6c1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
341.07432223190995,
0.05555555555555555,
5,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc(F)ccc14.n14nc6ccc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
327.05867216790995,
0,
5,
0,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc5c2c(c1)NC(=O)C21CC[NH2+]CC1.c15cc6cc(F)c1.C6(=O)[O-] | [
340.122320624,
0.2631578947368421,
5,
3,
4,
6,
25,
2,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
CO6.C64=O.c14cnc2cc5cnc2c1.c15cc7cc(F)c1.C7(=O)[O-] | [
325.06300859991,
0.058823529411764705,
6,
0,
3,
7,
24,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc4cc(F)c1.n14cc6ncc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
327.05867216790995,
0,
5,
0,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO5.c15ccccc17.n17cc4cnc1=O.c14cc6cc(F)c1.C6(=O)[O-] | [
339.07865866390995,
0.05555555555555555,
6,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO5.c15cccc7c1.n17nccc4c1=O.c14cc6cc(F)c1.C6(=O)[O-] | [
339.07865866390995,
0.05555555555555555,
6,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1ccc(F)c4c1.n14nccc6c1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
327.05867216790995,
0,
5,
0,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO5.c15ccccc17.n17cc4ncc1=O.c14cc6cc(F)c1.C6(=O)[O-] | [
339.07865866390995,
0.05555555555555555,
6,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO5.c15ccccc17.n17nc4ccc1=O.c14cc6cc(F)c1.C6(=O)[O-] | [
339.07865866390995,
0.05555555555555555,
6,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc(F)ccc17.C47.n14ncc6cc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
341.07432223190995,
0.05555555555555555,
5,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1ccnc7c1.C67.O64.c14ncc8cn1.c18cc5cc(F)c1.C5(=O)[O-] | [
324.07899301191,
0.058823529411764705,
6,
0,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1ccc(F)c7c1.C47.n14ncc6cc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
341.07432223190995,
0.05555555555555555,
5,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[C@@]([NH3+])(C7C5=O.c17cccc4c1.c14cc6cc(F)c1.C6(=O)[O-].O5C | [
331.121986276,
0.2222222222222222,
5,
3,
2,
6,
24,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C[C@]([NH3+])(C7C5=O.c17cccc4c1.c14cc6cc(F)c1.C6(=O)[O-].O5C | [
331.121986276,
0.2222222222222222,
5,
3,
2,
6,
24,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
c1ccc(F)c7c1.C47.n14nccc6c1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
341.07432223190995,
0.05555555555555555,
5,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cc(F)ccc14.n14cc6cnc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
327.05867216790995,
0,
5,
0,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO5.C5(=O)C7.c17c[nH]c2nccc4c12.c14cc6cc(F)c1.C6(=O)[O-] | [
327.07865866390995,
0.11764705882352941,
6,
1,
3,
7,
24,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO5.c15ccccc17.n17nccc4c1=O.c14cc6cc(F)c1.C6(=O)[O-] | [
339.07865866390995,
0.05555555555555555,
6,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CO5.c15cccc7c1.n17cc4ncc1=O.c14cc6cc(F)c1.C6(=O)[O-] | [
339.07865866390995,
0.05555555555555555,
6,
0,
3,
7,
25,
4,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
c1cncc7c1.C67.O64.c14cnc8cn1.c18cc5cc(F)c1.C5(=O)[O-] | [
324.07899301191,
0.058823529411764705,
6,
0,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cncc7c1.C67.O64.c14ncc8cn1.c18cc5cc(F)c1.C5(=O)[O-] | [
324.07899301191,
0.058823529411764705,
6,
0,
3,
7,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
c1cc4cc(F)c1.n14cc6cnc1=O.c16cc5cc(F)c1.C5(=O)[O-] | [
327.05867216790995,
0,
5,
0,
3,
7,
24,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
C[NH+]1CCN6CC1.c16nccc7n1.c17cnn5c1.C15CCCCC1 | [
327.22917128409,
0.6111111111111112,
6,
1,
4,
6,
24,
3,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
CC7=O.N75.c15nc6c2[nH]cnc2n1.c16cnn8c1.C18CCCCC1 | [
325.165108228,
0.4375,
8,
2,
4,
8,
24,
3,
0,
1,
0,
1,
0,
3,
3,
1,
0,
1
] |
c1cnc6nc17.c17cnn5c1.C15CCCCC1.N16CCC([NH3+])CC1 | [
327.22917128409,
0.6111111111111112,
6,
3,
4,
6,
24,
3,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
C[NH+]1CCN6CC1.c16ccc7nn1.c17cnn5c1.C15CCCCC1 | [
327.22917128409,
0.6111111111111112,
6,
1,
4,
6,
24,
3,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
CS(=O)(=O)c1c[nH]c2ncnc5c12.c15cnn6c1.C16CCCCC1 | [
345.125945848,
0.4375,
7,
1,
4,
8,
24,
3,
0,
1,
0,
1,
0,
3,
3,
1,
0,
1
] |
CO7.C75=O.c15noc2ncc6nc12.c16cnn8c1.C18CCCCC1 | [
327.133139404,
0.4375,
8,
0,
4,
8,
24,
3,
0,
1,
0,
1,
0,
3,
3,
1,
0,
1
] |
C[C@H]1CN6CC[NH2+]1.c16ccc7nn1.c17cnn5c1.C15CCCCC1 | [
327.22917128409,
0.6111111111111112,
6,
2,
4,
6,
24,
3,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
C[C@@H]1CN6CC[NH2+]1.c16ccc7nn1.c17cnn5c1.C15CCCCC1 | [
327.22917128409,
0.6111111111111112,
6,
2,
4,
6,
24,
3,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
c1cc6nnc15.c15cnn8c1.C18CCCCC1.O67.C17CC[NH2+]CC1 | [
328.21318687209003,
0.6111111111111112,
6,
2,
4,
6,
24,
4,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
CC6.N64.S4(=O)(=O)c1cccnc15.c15cnn7c1.C17CCCCC1 | [
334.14634694399996,
0.5,
6,
1,
3,
7,
23,
5,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
CC6.N64.S4(=O)(=O)c1ccc5nc1.c15cnn7c1.C17CCCCC1 | [
334.14634694399996,
0.5,
6,
1,
3,
7,
23,
5,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
CN5C.S5(=O)(=O)c1ccc6nc1.c16cnn4c1.C14CCCCC1 | [
334.14634694399996,
0.5,
6,
0,
3,
7,
23,
4,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
C[NH+]1CCN6CC1.c16nccnc17.c17cnn5c1.C15CCCCC1 | [
327.22917128409,
0.6111111111111112,
6,
1,
4,
6,
24,
3,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
CO4.C4C5.N65.C68=O.c18ccc7nc1.c17cnn9c1.C19CCCCC1 | [
328.189926008,
0.5,
6,
1,
3,
6,
24,
6,
0,
1,
0,
1,
0,
2,
2,
1,
0,
1
] |
c1cc6nnc15.c15cnn8c1.C18CCCCC1.O67.[C@H]17CCC[NH2+]C1 | [
328.21318687209003,
0.6111111111111112,
6,
2,
4,
6,
24,
4,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
c1cc6nnc15.c15cnn8c1.C18CCCCC1.O67.[C@@H]17CCC[NH2+]C1 | [
328.21318687209003,
0.6111111111111112,
6,
2,
4,
6,
24,
4,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
c1cnc7nc16.N16CCC([NH3+])CC1.c17cnn5c1.C15CCCCC1 | [
327.22917128409,
0.6111111111111112,
6,
3,
4,
6,
24,
3,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
c1cc2c(cc17CCCN2.c17cnc(F)c5c1.C65=O.N16CCOCC1 | [
341.1539551,
0.3684210526315789,
5,
1,
4,
6,
25,
2,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CO6.C65=O.c15ccc8c7n1.C47=O.O4C.c18ccc2c(c1)CCCN2 | [
326.126657056,
0.2777777777777778,
6,
1,
3,
6,
24,
3,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
c1cc5ncc1S6(=O)=O.N67.C17CC1.c15cnn8c1.C18CCCCC1 | [
346.14634694399996,
0.5294117647058824,
6,
1,
4,
7,
24,
5,
0,
2,
0,
2,
0,
2,
2,
2,
0,
2
] |
C[NH+]1CCN6CC1.c16cc7ncn1.c17cnn5c1.C15CCCCC1 | [
327.22917128409,
0.6111111111111112,
6,
1,
4,
6,
24,
3,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
c1cc5ncc17.C67=O.N16CCOCC1.c15cnn8c1.C18CCCCC1 | [
340.189926008,
0.5263157894736842,
6,
0,
4,
6,
25,
3,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
Cc1nc6cc7n1.N16CCOCC1.c17cnn5c1.C15CCCCC1 | [
327.20591042,
0.6111111111111112,
6,
0,
4,
6,
24,
3,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
C[C@@H]1C(=O)Nc2cnc5nc2N1C.c15cnn6c1.C16CCCCC1 | [
326.18550932399995,
0.5294117647058824,
7,
1,
4,
7,
24,
2,
0,
1,
1,
2,
0,
2,
2,
1,
0,
1
] |
C[C@H]1C(=O)Nc2cnc5nc2N1C.c15cnn6c1.C16CCCCC1 | [
326.18550932399995,
0.5294117647058824,
7,
1,
4,
7,
24,
2,
0,
1,
1,
2,
0,
2,
2,
1,
0,
1
] |
c1cc5nc(Nn2c(O)ccc2O)c1.c15cnn6c1.C16CCCCC1 | [
339.16952491200004,
0.3333333333333333,
7,
3,
4,
7,
25,
4,
0,
1,
0,
1,
0,
3,
3,
1,
0,
1
] |
C[C@]15NC(=O)NC1=O.c15cccnc17.c17cnn6c1.C16CCCCC1 | [
339.16952491200004,
0.4444444444444444,
7,
2,
4,
7,
25,
3,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
C[C@@]15NC(=O)NC1=O.c15cccnc17.c17cnn6c1.C16CCCCC1 | [
339.16952491200004,
0.4444444444444444,
7,
2,
4,
7,
25,
3,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
c1nn5cc17.C15CCCCC1.c17cncc6n1.N16CCC([NH3+])CC1 | [
327.22917128409,
0.6111111111111112,
6,
3,
4,
6,
24,
3,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
Cc1cc7cnc15.C65=O.N16CCOCC1.c17ccc2c(c1)CCCN2 | [
337.17902697600005,
0.4,
5,
1,
4,
5,
25,
2,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
c1cc2c(cc15CCCN2.c15ccc7nc1.O67.C6C8.[NH+]18CCOCC1 | [
340.20195349209,
0.45,
5,
2,
4,
5,
25,
5,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
Subsets and Splits