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3.57k
| mc_labels
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[N-]=[N+]=NC1COc2cc4ccc2O1.O54.C56.c16ccccc1 | [
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Cc1ccc(C)c4c1.N14C[C@@H](C(O)=Nc2cc(Cl)ccc2Cl)CC1=O | [
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CC5.N456.C6C(O)=Nc1c(F)cccc1F.C4(=O)C3.C132CC1.C2S(C)(=O)=O | [
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CCCC4=O.O42.C25.[C@H]15OC(C)(C)O[C@H]13.C3O | [
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CC6.O64.c14ccc(C2=C(N7C)C(=O)N5C2=O)cc1.C7CO.c15ccccc1 | [
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CCCCCC3=O.N13CC/C(=N/O)c2cc(Br)ccc21 | [
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CN%12%13.C%12C%14.c1%14ccccn1.C%139.[C@H]19C[C@@H]%11O[C@@H]6O1.c1%11ccc8cc1.C8O.c16ccc7cc1.N%107.C%105=O.c15cnc2ccccc2n1 | [
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CC3.N32.c12cc(Cl)n[nH]c1=N/N=C1/C=CC=CC14C.C4C | [
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OC1=N[C@@H](C(O)=NC26CCCCCC2)CC1.c16noc5n1.C15CCCC1 | [
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CCC4=O.N14c2ccccc2[C@@H]2C(O)=NC(SC)=NN2[C@@H]13.c13cccc2ccccc12 | [
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O=C54.C14CCCC1.N15CCc2nc6ncc2C1.C16CCCCN1 | [
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CO5.c15cc2c3c(c1O)-c1c4cccc1C[C@@H]3[N+](C)(C)CC2.O4C | [
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CCCCC6.c16nccn14.c14nc(Cl)nc2c1ncn29.[C@@H]19C[C@H]5[C@@H]%12O1.O75.C73=O.c13ccc(C)cc1.C%11%12.O%10%11.C%108=O.c18ccc(C)cc1 | [
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CS8.C8C4.C194NC%10C2C(=O)N5C(=O)C21.C9(=O)O.c1%10cccc6c1.O6C(F)(F)F.C57.c17ccccn1 | [
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CCCCCCCCCCC=9.C=9CCCCCC5=O.O58.C8(C3C2.O73.C7(=O)CCCCCCCCCCCCCCCCCCC.O26.C16OC4C(O)C(O)C1O.C4S(=O)(=O)O | [
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CC3.O53.C56=O.c16c[nH]c(=NC4s1.c14cccnc1 | [
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C[C@@H]4C(=O)O.N43.C3C5=O.c15ccc2c(c1)N=C(O)CS2 | [
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CO5.c15cc4c6cc13.C4(C)C.O67.c17c[nH]c(=N)[nH]c1=N.c13ccncc1 | [
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CN32.C34.c14cc(=O)n(C)c(=O)n1C.C12CNC1 | [
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CCN=C(O)N1CC5C1.n15cc4nn1.C14CC1 | [
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CC3.C13C(O)=NC2(CCCC2)C(=O)N14.C45.C15CCCC1C | [
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CCC5C4=O.O56.C16CCCC1.N14CCN3C2C1.C3C(F)F.C2C | [
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CC7C.N472.C4(=O)C6=O.N63.C3[C@H]5O.C15CCCCC1.c12ccc(Cl)cc1 | [
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OC(=NC3O4.C13CC1(Cl)Cl.C4C1c2ccccc2-c2ccccc21 | [
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CO8.C8C9.O95.c15ccc4cc1.N64.C67=O.c17csc%10n1.c1%10ccc(C)cc1 | [
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CN32.C2C(C)(C)CN.C34=O.c14cnccn1.Cl.Cl | [
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c1ccc2c(c1)oc1c2ccc2c1c1ccccc1n24.c14ccc2sc3ccccc3c2c1 | [
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CC4.c14ccc6cc1.[C@@H]16C[C@H]5N2NC=C(C(=O)O)C2=N1.C5(C)(C)C | [
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C[C@@H]1C(O)=NCCN1C(O)=NC1CCC2CC1.C2(F)(F)F | [
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CS(=O)(=O)CCCCCN=C(O)C3.c13ccccc12.C2(F)(F)F | [
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CO/N=C1\CCn2c(=O)n5c(=O)c3csc1c32.C5C7.N17CCN8CC1.c18ccccc16.O6C | [
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C[C@@H]1O[C@H]2[C@@H](O)C(=[N+](C)C)[C@H]1O.C2N | [
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CO5.c15ccc(Cl)cc13.N3C1=C(S4C(=O)N6C1=O.c14ccccc1.c16ccc(Br)c(C)c1 | [
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CC4C.c14ccc(S9(=O)=O)cc1.[NH2+]69.C6[C@@H]87.c17ccc5cc1.N5(C)C.N18CCc2ccccc2C1 | [
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C#CC(O)=NC2.[C@H]12CCC[C@@H]1C | [
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CC7.N783.C8C.S3(=O)(=O)c1ccc5cc1.C5CC6=O.N64C.C49C.c19ccc(F)c(F)c1 | [
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CCCC6.n16c(=O)n4c(=O)c2c1nc5n27.C4C(O)=NC1CCCc2ccccc21.C5O.C7CC | [
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CN=C(O)c1ccccc1N=C(O)C(C2N=C(O)O3.c12ccccc1.C3(C)(C)C | [
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CN1Cc2cc(Cl)ccc2-n2c6nnc2C1.C16CCC5CC1.O54.c14ccc(C=N)cc1 | [
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CN/C=C(/N=c1[nH]c8ncc1Cl)C(=N)S(=O)(=O)C(C)C.N85.c15ccc4cc17.C14CCNCC1.O67.C16CC1 | [
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Cn1ccc(C(O)=NC3cc1=O.C13CCNC1 | [
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C5.C145C2C=CC(CC2)C13.C4.[N+]3(=O)[O-] | [
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CN=C(O)N4.[C@H]4(C(=N)O)C(O)=Nc1ccc3cc1F.N13CCOCC1=O | [
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CC5CC4.n14cccn1.N56.C63.c13ccc7c(F)c1.N17CCOCC1 | [
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24,
7,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO6.c16ccc2cc(C=5ccc2c1.C=5(C#N)c1nc(O)c2c(C)c(C)sc2n1 | [
387.1041477840001,
0.13636363636363635,
5,
1,
4,
6,
28,
3,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CO6.c16cc(C)cc2cc5sc12.c15c(Cl)c8n2ncncc12.C78.N17CCNCC1 | [
427.12335900400006,
0.3333333333333333,
6,
1,
5,
8,
29,
4,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
OC(=NC2N3.c12cccc(O)c1.c13cccc(Br)c1 | [
320.01603975600005,
0.07142857142857142,
4,
3,
2,
5,
19,
3,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC6C.O67.C7CC3.N432.C2CS5(=O)=O.N15CCNCC1.C48=O.c18ccc(Cl)cc1 | [
431.16455512,
0.631578947368421,
7,
1,
2,
9,
28,
10,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC3=O.c13cn(S(=O)(=O)c2ccccc2)c2nccc(Cl)c12 | [
334.017890892,
0.06666666666666667,
5,
0,
3,
7,
22,
3,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CO2.c12cccc3c1.C43=O.N45C.C5(C)CC(=O)O | [
251.115758024,
0.38461538461538464,
5,
1,
1,
5,
18,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
O=C4O.c14ccc7cc1.N57.c15cc6ncn1.N16CCCC1 | [
284.127325752,
0.26666666666666666,
6,
2,
3,
6,
21,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CN=C(O)c1cccc(N=C(O)N2CCO[C@@H]4C2)c1.c14ccccc1F | [
357.14886972,
0.2631578947368421,
6,
2,
3,
7,
26,
3,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CN32.C34.c14ccccc1F.c12ncc(C=O)s1 | [
250.057612192,
0.16666666666666666,
3,
0,
2,
5,
17,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CN1CCN4CC1=O.C4C(O)=N[C@@H]1CCCC[C@H]15.N35.S3(C)(=O)=O | [
346.1674763119999,
0.8571428571428571,
8,
2,
2,
9,
23,
5,
0,
1,
1,
2,
0,
0,
0,
1,
1,
2
] |
CC6.N672.C78.c18ccc4cc1.C54=O.N53.C3CC(O)=NC(C)C.C2(C)C | [
333.241627232,
0.5789473684210527,
5,
2,
1,
5,
24,
9,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CO3.c13ccc(Br)cc12.C24Br.c14ccccc1 | [
353.925489204,
0.14285714285714285,
1,
0,
2,
3,
17,
3,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1ccc(S(=O)(=O)c2ccc7s2)cc1.C67=O.N16CCN5CC1.c15ccccc1F | [
444.097762752,
0.22727272727272727,
5,
0,
4,
8,
30,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
Cc1ccc4cc1.C64O.[C@H]16O[C@@H]7C[C@]15O.n17nc(C)c(O)nc1=O.c15ccc(C)cc1 | [
423.1794209,
0.34782608695652173,
8,
3,
4,
8,
31,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
CC(C)C(O)=NCC4.N425.c15ccc(Cl)cc13.C3(F)(F)F.S2(C)(=O)=O | [
386.067875776,
0.5,
5,
1,
1,
10,
24,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC2=O.c12sc([N+](=O)[O-])cc1[N+](=O)[O-] | [
215.984092228,
0.16666666666666666,
7,
0,
1,
8,
14,
3,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
[2H][C@@]15CCC(O)=NC1=O.n15c(C)nc2ccc6cc2c1=O.C6N=C(O)c1ccc(Cl)c(Cl)c1 | [
473.076787162,
0.22727272727272727,
8,
2,
4,
10,
32,
4,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
Cl.NC14CCCCC1.C4N=C(O)C3.c13cccc(Br)c1 | [
360.060403104,
0.5333333333333333,
3,
3,
2,
5,
20,
4,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
Clc1ccc6cc1.[C@H]16CCCN5C1.C54.c14cnc[nH]1 | [
275.11892525599995,
0.4,
3,
1,
3,
4,
19,
3,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[C@@H]1Sc2ccc(C(O)=NCC5=O)cc2N=C1O.N54.c14ccc(Br)cc1 | [
433.009574472,
0.16666666666666666,
6,
3,
3,
8,
26,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
OC3C2.c12cccnc1.c13ccnn14.c14ccccc1 | [
265.1215121,
0.125,
4,
1,
3,
4,
20,
4,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
Cc1occc1C(O)=NN=C1CCCc2oc7c(C)c21.C67=O.N64.C45.c15ccco1 | [
395.148120772,
0.2857142857142857,
8,
2,
4,
8,
29,
5,
0,
1,
0,
1,
0,
3,
3,
0,
0,
0
] |
CO3.C3(=O)CCN=C(O)C2.[C@@H]12CCC[C@H]1N | [
228.1473925,
0.8181818181818182,
5,
3,
1,
5,
16,
5,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
C[C@]1(C(O)=NN=C(O)[C@@H]2C[C@@H]23CC1(Br)Br.c13ccccc1 | [
413.95785195200006,
0.4666666666666667,
4,
2,
3,
6,
21,
4,
0,
2,
0,
2,
1,
0,
1,
2,
0,
2
] |
OC(CC35=NC4.c13ccc(Cl)cc1.c15c[nH]c2ccccc12.c14ccco1 | [
378.113505528,
0.13636363636363635,
4,
2,
4,
5,
27,
6,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
N#CC(C6C4.O56.C5(=O)CC7.c17nc3no1.c13ccoc1.c14cccs1 | [
357.0783269600001,
0.29411764705882354,
7,
0,
3,
8,
25,
8,
0,
0,
0,
0,
0,
3,
3,
0,
0,
0
] |
N#Cc1ccc3cc1N.c13cccc(F)c1 | [
212.074976508,
0,
2,
2,
2,
3,
16,
1,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC=6.C=6(/C(C5=N\c1c(C)c2ccccc2c2ccccc12)c1ccccc1.c15cc2sc3c4ccccc4ccc3c2cc17.c17ccccc1C | [
671.2646711840001,
0.08163265306122448,
1,
0,
9,
2,
51,
6,
0,
0,
0,
0,
8,
1,
9,
0,
0,
0
] |
CCN1C(=O)C2(CCc3ccccc32)C(=O)N(c2ccccc2)c2cc4ccc21.C4(F)(F)F | [
450.155512572,
0.23076923076923078,
4,
0,
5,
7,
33,
2,
0,
1,
1,
2,
3,
0,
3,
0,
0,
0
] |
CC4.S43.c13nc2n(n1)C(c1sccc1C)C1C(=O)CC(C)(C)CC1=N2 | [
374.123503324,
0.5555555555555556,
5,
0,
4,
7,
25,
3,
0,
1,
1,
2,
0,
2,
2,
1,
0,
1
] |
Cn1c7cc2c3c(c4cc6sc1c42)C(F)(F)C(F)(F)C3(F)F.c17ccccc1.c16ccccc1 | [
487.0829398,
0.15384615384615385,
1,
0,
6,
8,
34,
2,
0,
1,
0,
1,
3,
2,
5,
0,
0,
0
] |
CC1Oc2ccccc2OC16.C56=O.N53.c13ccnn14.c14ccc([N+](=O)[O-])cc1 | [
380.11206961199997,
0.15789473684210525,
9,
1,
4,
9,
28,
4,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC6C.N64.c14cc7ncc1C(O)=N[C@H]1CC[C@@]5(F)CC1.n17ccc2cc(C#N)cnc21.c15nccn1C | [
500.24483576800003,
0.37037037037037035,
9,
2,
5,
10,
37,
6,
0,
1,
0,
1,
0,
4,
4,
1,
0,
1
] |
CCCCCCCCCC(O)=N[C@@H](C4C(O)=N[C@@H](CC(=N)O)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H]1C(O)=NCC(O)=N[C@@H]5C(O)=N[C@@H]3C(O)=N[C@H](C)C(O)=N[C@@H]7C(O)=NCC(O)=N[C@H]%12C(O)=N[C@@H]6C(O)=N[C@@H]9C(=O)O[C@@H]1C.c14ccc%10cc1.O8%10.C8C.C5CCN.C3C(=O)O.C7C(=O)O.C%12O.[C@H]6(C)CC(=O)O.C9C%11=O.c1%11ccccc1N | [
1624.725682067999,
0.5555555555555556,
43,
24,
3,
43,
115,
37,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
CC=4.C=4CCC1.O31.C3(=O)CCCCCCCCC=2.C=2C | [
280.240230264,
0.7222222222222222,
2,
0,
0,
2,
20,
13,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CC5C.N45.C4(=O)C2=O.N23.c13cc(Cl)ccc1O | [
256.061469956,
0.2727272727272727,
5,
3,
1,
6,
17,
2,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CN6C.[C@@H]65CN=C(O)C8.S87.c17nnc%10o1.c1%10nn9c(=O)c2ccccc12.C94.c14ccccc1.c15ccccc1 | [
540.1943597559999,
0.20689655172413793,
9,
1,
5,
10,
39,
10,
0,
0,
0,
0,
3,
2,
5,
0,
0,
0
] |
Cc1ccccc13.N435.C4CC(=O)O.c15cccc2cc(S(=O)(=O)O)ccc12 | [
385.09839370799995,
0.15,
6,
2,
3,
7,
27,
6,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
Cc1ccc(NN=C2C(O)=NN3C2=NC2=C(CC(=NN=C(O)c4sc(=S)n7c4N)CC2)C36cc1.c17ccccc1.c16ccc([N+](=O)[O-])cc1 | [
692.1736413760001,
0.15151515151515152,
14,
5,
7,
16,
49,
7,
0,
1,
2,
3,
3,
1,
4,
0,
0,
0
] |
C=CC(C(=O)O)=[N+]1C(=O)C(N=C(O)C4C15.O43.c13ccccc1.S5S(=O)(=O)c1ccccc1C | [
489.07846943209006,
0.18181818181818182,
9,
2,
3,
11,
33,
9,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
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