input
stringlengths 7
3.57k
| mc_labels
sequencelengths 18
18
|
---|---|
C1CS(=O)(=O)C[C@H]16.N967.C17CC1.C9(=O)C8.n18c(O)c2c(c1O)[C@H]1C=C[C@H]2C1 | [
378.12494280399994,
0.6111111111111112,
7,
2,
5,
8,
26,
4,
0,
3,
1,
4,
0,
1,
1,
1,
1,
2
] |
Cc1cc6no1.N76.C7(=O)C5.N45C.C4(=O)C1=CC=CN2CCS(=O)(=O)N=C12 | [
379.09503964399994,
0.3333333333333333,
10,
1,
3,
11,
26,
4,
0,
0,
2,
2,
0,
1,
1,
0,
0,
0
] |
c1cc2c(cc17OCCO2.C67=O.N16CCN5CC1.S5(=O)(=O)c1ncn[nH]1 | [
379.09503964400005,
0.4,
10,
1,
4,
11,
26,
3,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
c1cc7c2c(c1)OCCO2.C67=O.N16CCN5CC1.S5(=O)(=O)c1ncn[nH]1 | [
379.09503964400005,
0.4,
10,
1,
4,
11,
26,
3,
0,
0,
2,
2,
1,
1,
2,
0,
1,
1
] |
CCCS3(=O)=O.N35.c15cccc7c1.N47.C4(=O)C6=O.N16CC[NH+]8CC1.C8CO | [
399.16966738409,
0.5294117647058824,
9,
4,
2,
10,
27,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC5.N15CCN4CC1=O.S4(=O)(=O)c1ccc(S3(=O)=O)cc1.N3(C)C | [
375.09226277199997,
0.5,
8,
0,
2,
10,
24,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
c1n[nH]c(S4(=O)=O)n1.N14CCN6CC1.C6(=O)C5.[C@H]15CSCCS1 | [
377.06500246800005,
0.75,
8,
1,
3,
11,
23,
4,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
c1n[nH]c(S4(=O)=O)n1.N14CCN6CC1.C6(=O)C5.[C@@H]15CSCCS1 | [
377.06500246800005,
0.75,
8,
1,
3,
11,
23,
4,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CN5C.C5(=O)C4.O46.c16cccc3c1.N73.C7(=O)C9=O.N19CC[NH+]8CC1.C8CO | [
379.19759638409005,
0.5,
9,
3,
2,
9,
27,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
c1cc(S3(=O)=O)ccc15.N15CCCS1(=O)=O.N73.C7CC4.O46.C6CO | [
378.09192842399995,
0.5714285714285714,
8,
2,
2,
10,
24,
9,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
C[NH+]4C.C4C5=O.N58.c18ccc3cc1.N73.C7(=O)C9=O.N19CC[NH+]6CC1.C6CO | [
379.22085724818004,
0.5,
9,
5,
2,
9,
27,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
C[C@@]15CCO[C@H]17.C17CC1.N85.C8(=O)CC6.n16cnc2c1c(=O)n(C)c(=O)n2C | [
375.19065428000005,
0.6666666666666666,
9,
1,
4,
9,
27,
5,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
C[C@]15CCO[C@@H]17.C17CC1.N85.C8(=O)CC6.n16cnc2c1c(=O)n(C)c(=O)n2C | [
375.19065428000005,
0.6666666666666666,
9,
1,
4,
9,
27,
5,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
C[C@]15CCO[C@H]17.C17CC1.N85.C8(=O)CC6.n16cnc2c1c(=O)n(C)c(=O)n2C | [
375.19065428000005,
0.6666666666666666,
9,
1,
4,
9,
27,
5,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
C[C@@]15CCO[C@@H]17.C17CC1.N85.C8(=O)CC6.n16cnc2c1c(=O)n(C)c(=O)n2C | [
375.19065428000005,
0.6666666666666666,
9,
1,
4,
9,
27,
5,
0,
1,
1,
2,
0,
2,
2,
1,
1,
2
] |
c1c(Br)cc(S5(=O)=O)c2c1CCO2.N435.C4C(N)=O.C3C(N)=O | [
390.983753648,
0.3333333333333333,
8,
4,
2,
10,
22,
6,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
Cc1ccc6c(C)n1.N56.C5(=O)C7=O.N17CC[NH+]4CC1.C4C8=O.N18CCOCC1 | [
390.21358079608996,
0.5789473684210527,
9,
2,
3,
9,
28,
3,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CN1C[C@H]6CC1=O.N56.C5(=O)C7=O.N74.c14ccc(S9(=O)=O)cc1.N98.C18CC1 | [
380.11544074,
0.4375,
9,
3,
3,
10,
26,
5,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
CN1C[C@@H]6CC1=O.N56.C5(=O)C7=O.N74.c14ccc(S9(=O)=O)cc1.N98.C18CC1 | [
380.11544074,
0.4375,
9,
3,
3,
10,
26,
5,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
CC9.N79.C7(=O)C4.O46.c16ccc5cc1.N85.C8(=O)C%10=O.N1%10CC[NH+]3CC1.C3CO | [
379.19759638409005,
0.5,
9,
4,
2,
9,
27,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC9.N94.S4(=O)(=O)[C@@H]1CCN5C1.C5(=O)C7=O.N76.c16cnn8n1.c18ccccc1 | [
392.1266741200001,
0.375,
10,
2,
3,
11,
27,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC9.N94.S4(=O)(=O)[C@H]1CCN5C1.C5(=O)C7=O.N76.c16cnn8n1.c18ccccc1 | [
392.1266741200001,
0.375,
10,
2,
3,
11,
27,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.N15CCN6CC1=O.C64=O.c14ccc(S(=O)(=O)CC3=O)cc1.N3(C)C | [
381.135841836,
0.47058823529411764,
8,
0,
2,
9,
26,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CO7.c17ccc6c8c1.O8C.C56=O.N15CCN4CC1.S4(=O)(=O)c1ncn[nH]1 | [
381.11068970800005,
0.4,
10,
1,
3,
11,
26,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[C@]18NC(=O)N4C1=O.C4C5=O.N59.[C@@]196CCOC1.C6O.c18ccc7cc1.O7C | [
377.158685456,
0.5,
9,
3,
3,
9,
27,
6,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
C[C@]18NC(=O)N4C1=O.C4C5=O.N59.[C@]196CCOC1.C6O.c18ccc7cc1.O7C | [
377.158685456,
0.5,
9,
3,
3,
9,
27,
6,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
C[C@@]18NC(=O)N4C1=O.C4C5=O.N59.[C@@]196CCOC1.C6O.c18ccc7cc1.O7C | [
377.158685456,
0.5,
9,
3,
3,
9,
27,
6,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
C[C@@]18NC(=O)N4C1=O.C4C5=O.N59.[C@]196CCOC1.C6O.c18ccc7cc1.O7C | [
377.158685456,
0.5,
9,
3,
3,
9,
27,
6,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
c1ccc6c8c1.C58=O.N15CCOCC1.N76.C7(=O)C9=O.N19CC[NH+]4CC1.C4CO | [
391.19759638409005,
0.5263157894736842,
9,
3,
3,
9,
28,
4,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
C[C@]15NC(=O)N(NC(=O)C3C1=O.[NH2+]36.C6(C)(C)CC(N)=O.c15cccc4c1.O4C | [
392.19284535209,
0.4444444444444444,
10,
6,
2,
10,
28,
8,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
C[C@@]15NC(=O)N(NC(=O)C3C1=O.[NH2+]36.C6(C)(C)CC(N)=O.c15cccc4c1.O4C | [
392.19284535209,
0.4444444444444444,
10,
6,
2,
10,
28,
8,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
c1c4cc(F)cc16.N14CCOCC1.N56.C5(=O)C7=O.N17CC[NH+]8CC1.C8CO | [
381.19325995209,
0.5555555555555556,
8,
3,
3,
9,
27,
4,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
Cc1ccc5c(O)c1.C65=O.N63.C3CC8=O.N18CCNC(=O)[C@H]17.C7C4=O.O4C | [
377.15868545599994,
0.4444444444444444,
9,
3,
2,
9,
27,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
Cc1ccc5c(O)c1.C65=O.N63.C3CC8=O.N18CCNC(=O)[C@@H]17.C7C4=O.O4C | [
377.15868545599994,
0.4444444444444444,
9,
3,
2,
9,
27,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
c1cc(S(=O)(=O)C(F)F)ccc15.N65.C6(=O)C3=O.N13CC[NH+]4CC1.C4CO | [
392.1086246000899,
0.4666666666666667,
8,
3,
2,
11,
26,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC3.N13CC[NH+]6CC1=O.[C@@H]6(C)C4=O.N47.C7C5.c15ccc(S(N)(=O)=O)cc1 | [
383.17475276409004,
0.5294117647058824,
8,
4,
2,
9,
26,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC3.N13CC[NH+]6CC1=O.[C@H]6(C)C4=O.N47.C7C5.c15ccc(S(N)(=O)=O)cc1 | [
383.17475276409004,
0.5294117647058824,
8,
4,
2,
9,
26,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
c1ccc7cc1.n17ncc9n1.N69.C6(=O)C8=O.N18CCN5CC1.c15nc(N)ns1 | [
399.1225917840001,
0.25,
11,
3,
4,
12,
28,
3,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CCS6(=O)=O.N64.c14ccc(S2(=O)=O)cc1F.N52.[C@@H]5(CO)C3=O.O3C | [
384.04612110399995,
0.4166666666666667,
9,
3,
1,
12,
24,
8,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CCS6(=O)=O.N64.c14ccc(S2(=O)=O)cc1F.N52.[C@H]5(CO)C3=O.O3C | [
384.04612110399995,
0.4166666666666667,
9,
3,
1,
12,
24,
8,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC3C.n13nnnc16.c16ccccc19.N59.C5(=O)C8=O.N87.C7CC%10=O.N%104.C4(N)=O | [
388.16075112,
0.3125,
12,
5,
2,
12,
28,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC9(C)C.O59.C5(=O)C4.N74.C7(=O)C6.[NH+]16CCN8CC1.c18ncccc13.C3(N)=O | [
378.21358079609,
0.5555555555555556,
9,
4,
2,
9,
27,
6,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
Cc1ccc9cc1S7(=O)=O.N74.C14CC1.N69.C68=O.N8%10.C%10C5.[NH+]15CCNC(=O)C1 | [
396.17000173209004,
0.5294117647058824,
9,
5,
3,
10,
27,
7,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
CC9.[NH+]19CCC8CC1.n18nccc16.N56.C5(=O)C7=O.N17CC[NH+]4CC1.C4CO | [
380.25249172417995,
0.7222222222222222,
9,
4,
3,
9,
27,
5,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CN4C.c14nnc8o1.c18ccc6cc1.N56.C5(=O)C7=O.N17CC[NH+]9CC1.C9CO | [
389.19317970009,
0.4444444444444444,
10,
3,
3,
10,
28,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1ccc5cc1S3(=O)=O.N3(C)C.N45.C4(=O)C6=O.N16CC[NH+]7CC1.C7CO | [
399.16966738409,
0.5294117647058824,
9,
3,
2,
10,
27,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC8C.O83.C3CS5(=O)=O.N15CCN4CC1.C46=O.N67.c17nccn(C)c1=O | [
387.15763990000005,
0.6666666666666666,
10,
1,
2,
11,
26,
6,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CC7C.O78.C8CS4(=O)=O.N14CCN5CC1.C56=O.c16cnc2c(c1)nnn2C | [
396.1579742480001,
0.625,
10,
0,
3,
11,
27,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CO8.c18cccc4c1.O74.C7C5=O.N15CCN6CC1.S6(=O)(=O)c1ncn[nH]1 | [
381.11068970800005,
0.4,
10,
1,
3,
11,
26,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
c1cc(S4(=O)=O)ccc16.N56.C5(=O)C7=O.N17CC[NH+]9CC1.C9CO.N48.C18CC1 | [
397.15401732008996,
0.5294117647058824,
9,
4,
3,
10,
27,
6,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
c1cc4ccc18.C68.N16CCOC1=O.N54.C5(=O)C7=O.N17CC[NH+]9CC1.C9CO | [
377.18194632009005,
0.5,
9,
3,
3,
9,
27,
5,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
CO7.c17ccc6cc18.O8C.C6C5=O.N15CCN4CC1.S4(=O)(=O)c1ncn[nH]1 | [
395.12633977200005,
0.4375,
10,
1,
3,
11,
27,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.C6C%10.O7%10.C78=O.N85.c15cccc9c1.N%119.C%11(=O)C4=O.N14CC[NH+]3CC1.C3CO | [
395.19251100409,
0.5,
10,
4,
2,
10,
28,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC4C.N54.C57=O.N17CCC[C@H]18.C98=O.N19CCN6CC1.S6(=O)(=O)c1ncn[nH]1 | [
399.16887328,
0.7333333333333333,
11,
2,
3,
12,
27,
4,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CN3C.S3(=O)(=O)c1cccc(S5(=O)=O)c1.N15CC[NH+]4CC1.C4CCO | [
392.13083935209,
0.6,
8,
2,
2,
10,
25,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC5C.O5%10.C%10C2.N72.C7(=O)C%11=O.N%116.c16ccc8cc1.C8C3=O.N34.C4C9=O.O9C | [
379.17433552,
0.4444444444444444,
9,
3,
1,
9,
27,
9,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cn1cnc(S8(=O)=O)c1.N78.C7C5=O.N56C.c16ccc4nc1.N14CCOCC1 | [
394.142324184,
0.4375,
10,
1,
3,
11,
27,
6,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CO9.c19ccc6cc18.N18CCOC1=O.N56.C5(=O)C7=O.N17CC[NH+]4CC1.C4CO | [
393.17686094009,
0.5,
10,
3,
3,
10,
28,
5,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
Cc1ccc5c(O)c1.C45=O.N48.C8CC6=O.N16CCC[C@H]7C1.C37.N3S(N)(=O)=O | [
398.162390932,
0.5294117647058824,
9,
5,
2,
10,
27,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
Cc1ccc5c(O)c1.C45=O.N48.C8CC6=O.N16CCC[C@@H]7C1.C37.N3S(N)(=O)=O | [
398.162390932,
0.5294117647058824,
9,
5,
2,
10,
27,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC4.O46.c16ccc7cc13.N53.C5(=O)C8=O.N18CC[NH+]9CC1.C9CO.C%107=O.N%10(C)C | [
393.21324644809,
0.5263157894736842,
9,
3,
2,
9,
28,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
C[C@H]1CN4CCO1.c14ccc6cc1.N56.C5(=O)C7=O.N17CC[NH+]8CC1.C8CO | [
377.21833182809,
0.5789473684210527,
8,
3,
3,
8,
27,
4,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
C[C@@H]1CN4CCO1.c14ccc6cc1.N56.C5(=O)C7=O.N17CC[NH+]8CC1.C8CO | [
377.21833182809,
0.5789473684210527,
8,
3,
3,
8,
27,
4,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
CS5(=O)=O.N15CCC[C@@H]19.C%109.N6%10.C6(=O)C8=O.N87.c17cnn4n1.c14ccccc1 | [
392.1266741200001,
0.375,
10,
2,
3,
11,
27,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cn1cc(S(N)(=O)=O)cc15.C65=O.N63.C3[C@H](O)C4=O.O48.C87.c17ccccc1 | [
381.099456328,
0.25,
9,
4,
2,
10,
26,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cn1cc(S(N)(=O)=O)cc15.C65=O.N63.C3[C@@H](O)C4=O.O48.C87.c17ccccc1 | [
381.099456328,
0.25,
9,
4,
2,
10,
26,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO4.C43=O.c13csc(S7(=O)=O)c1.N17CCC[C@H]5C1.C65.N6S(N)(=O)=O | [
397.04359832800003,
0.5833333333333334,
9,
3,
2,
12,
24,
6,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CO4.C43=O.c13csc(S7(=O)=O)c1.N17CCC[C@@H]5C1.C65.N6S(N)(=O)=O | [
397.04359832800003,
0.5833333333333334,
9,
3,
2,
12,
24,
6,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CCS3(=O)=O.N35.c15ccc7cc1C.N47.C4(=O)C6=O.N16CC[NH+]8CC1.C8CO | [
399.16966738409,
0.5294117647058824,
9,
4,
2,
10,
27,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC3.N13CC[NH+]6CC1=O.C6CC4=O.N47.C7C5.c15ccc(S(N)(=O)=O)cc1 | [
383.17475276409004,
0.5294117647058824,
8,
4,
2,
9,
26,
8,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC8C.N85.S5(=O)(=O)c1ccc7cc1.N47.C4(=O)C6=O.N16CC[NH+]3CC1.C3CO | [
399.16966738409,
0.5294117647058824,
9,
4,
2,
10,
27,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC9.n19cnnc14.c14ccccc15.N65.C6(=O)C8=O.N18CCO[C@H]7C1.C%107=O.N%10C | [
386.170253184,
0.3888888888888889,
10,
2,
3,
10,
28,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC9.n19cnnc14.c14ccccc15.N65.C6(=O)C8=O.N18CCO[C@@H]7C1.C%107=O.N%10C | [
386.170253184,
0.3888888888888889,
10,
2,
3,
10,
28,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.c16ccc(S(=O)(=O)CCC5=O)cc12.O2C.N54.[C@H]4(CO)C3=O.O3C | [
375.098787632,
0.4666666666666667,
9,
2,
1,
10,
25,
9,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
C1CS(=O)(=O)C[C@@H]15.N756.C16CC1.C7(=O)C1=CN2CCS(=O)(=O)N=C2C=C1 | [
385.07661270799997,
0.6,
8,
0,
4,
10,
25,
3,
0,
1,
3,
4,
0,
0,
0,
1,
1,
2
] |
C1CS(=O)(=O)C[C@H]15.N756.C16CC1.C7(=O)C1=CN2CCS(=O)(=O)N=C2C=C1 | [
385.07661270799997,
0.6,
8,
0,
4,
10,
25,
3,
0,
1,
3,
4,
0,
0,
0,
1,
1,
2
] |
CO4.C43=O.c13ccc(S7(=O)=O)s1.N17CCC[C@H]5C1.C65.N6S(N)(=O)=O | [
397.04359832800003,
0.5833333333333334,
9,
3,
2,
12,
24,
6,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CO4.C43=O.c13ccc(S7(=O)=O)s1.N17CCC[C@@H]5C1.C65.N6S(N)(=O)=O | [
397.04359832800003,
0.5833333333333334,
9,
3,
2,
12,
24,
6,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CC4.N14CCN6C(=O)C1=O.C6C5=O.N58C.c18ccc7nc1.N17CCOCC1 | [
375.19065428000005,
0.5555555555555556,
9,
0,
3,
9,
27,
5,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
C[NH+]7C.C7C8.N584.[C@H]14CCS(=O)(=O)C1.C5(=O)C6.n16c(=O)cnc2ccccc21 | [
393.15910270009,
0.5,
8,
1,
3,
9,
27,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[NH+]7C.C7C8.N584.[C@@H]14CCS(=O)(=O)C1.C5(=O)C6.n16c(=O)cnc2ccccc21 | [
393.15910270009,
0.5,
8,
1,
3,
9,
27,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.N15CCN6CC1=O.C6(=O)[C@@H]3[C@H](C)O.N34.S4(=O)(=O)c1ccc(C)cc1 | [
383.1514919,
0.5294117647058824,
8,
2,
2,
9,
26,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC5.N15CCN6CC1=O.C6(=O)[C@@H]3[C@@H](C)O.N34.S4(=O)(=O)c1ccc(C)cc1 | [
383.1514919,
0.5294117647058824,
8,
2,
2,
9,
26,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC5.N15CCN6CC1=O.C6(=O)[C@H]3[C@@H](C)O.N34.S4(=O)(=O)c1ccc(C)cc1 | [
383.1514919,
0.5294117647058824,
8,
2,
2,
9,
26,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC5.N15CCN6CC1=O.C6(=O)[C@H]3[C@H](C)O.N34.S4(=O)(=O)c1ccc(C)cc1 | [
383.1514919,
0.5294117647058824,
8,
2,
2,
9,
26,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
Cc1c8cnn1C.[C@@H]98C.[NH2+]94.C4C5=O.N15CC[NH+]6CC1.C6C7=O.N17CCOCC1 | [
394.26814178817995,
0.7368421052631579,
9,
3,
3,
9,
28,
6,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
Cc1c8cnn1C.[C@H]98C.[NH2+]94.C4C5=O.N15CC[NH+]6CC1.C6C7=O.N17CCOCC1 | [
394.26814178817995,
0.7368421052631579,
9,
3,
3,
9,
28,
6,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CC6.N16CCN5CC1=O.C59=O.c19ccc4o1.C74=O.N17CCN8C(=O)C1.C8C | [
376.174669868,
0.5555555555555556,
9,
0,
3,
9,
27,
4,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
Cn1cnc2c1c(=O)n8c(=O)n2C.C8C6=O.N16CC[NH+]5CC1.C57.c17ccco1 | [
387.17752963609,
0.4444444444444444,
10,
1,
4,
10,
28,
4,
0,
0,
1,
1,
0,
3,
3,
0,
1,
1
] |
CC19COC1.C59.n15cc%10nn1.C6%10=O.N68.C8CC7.n17nc2n(c1=O)CCCC2 | [
375.20188766000007,
0.7058823529411765,
10,
1,
4,
10,
27,
7,
0,
0,
2,
2,
0,
2,
2,
0,
1,
1
] |
Cc1c4[nH]c3c16.C4(C)=O.C3C9=O.N19CCNC(=O)[C@H]18.C8C5=O.O5C.C76=O.O7C | [
393.1536000759999,
0.5,
10,
2,
2,
10,
28,
6,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
Cc1c4[nH]c3c16.C4(C)=O.C3C9=O.N19CCNC(=O)[C@@H]18.C8C5=O.O5C.C76=O.O7C | [
393.1536000759999,
0.5,
10,
2,
2,
10,
28,
6,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CC6.N16CCN7CC1=O.C7(=O)CCC4=O.N45.c15ccc2c(n1)n(C)c(=O)n2C | [
388.18590324800005,
0.5,
10,
1,
3,
10,
28,
5,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
c1cnc7cc16.C56=O.N15CCN4CC1.C4CS(N)(=O)=O.O78.[C@H]18CCOC1 | [
384.14674086799994,
0.625,
9,
2,
3,
10,
26,
6,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
c1cnc7cc16.C56=O.N15CCN4CC1.C4CS(N)(=O)=O.O78.[C@@H]18CCOC1 | [
384.14674086799994,
0.625,
9,
2,
3,
10,
26,
6,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CO%11.C%11C%10.N6%10.C6(=O)C4.[NH+]14CCN9CC1.C97=O.c17ccnc5c1.O58.[C@H]18CCOC1 | [
393.21324644809,
0.631578947368421,
9,
2,
3,
9,
28,
8,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
CO%11.C%11C%10.N6%10.C6(=O)C4.[NH+]14CCN9CC1.C97=O.c17ccnc5c1.O58.[C@@H]18CCOC1 | [
393.21324644809,
0.631578947368421,
9,
2,
3,
9,
28,
8,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
c1c(Br)cc(S5(=O)=O)c2c1CCO2.N35.C3C6=O.N64.C4C(=O)[O-] | [
390.9604927839099,
0.3333333333333333,
8,
2,
2,
10,
22,
6,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
Cc1nn5nc13.c15ccc6cc1.O%106.C%10C4.O4C.C83=O.N89.[C@H]9(CO)C7=O.O7C | [
378.15393442399994,
0.4117647058823529,
10,
2,
2,
10,
27,
9,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C[C@H]1CCCN3C1.S3(=O)(=O)c1cc5n(C)c1.C65=O.N67.[C@H]7(CO)C4=O.O4C | [
387.14640651999997,
0.625,
9,
2,
2,
10,
26,
6,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |