input
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3.57k
| mc_labels
sequence |
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CN47.C78.c18cnc3nc1.N3(C)C.C46=O.N62.c12ccnn15.C5(C)(C)C | [
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CC(C)(C)N=C(O)c1cccc(N=C(O)CC3c1.n13ccnn1 | [
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CC57.O65.C6(=O)C(F)(F)C(F)(F)C(F)(F)F.C17CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C | [
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CC5.O45.C4(=O)[C@]6(N=C(O)c1cccnc1)C(F)(F)F.N63.C32.c12ccc(F)cc1 | [
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CCC6.c16nc5cc(N)n1.O54.c14ccc2ccccc2c1 | [
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CO5.c15ccc(N=C(O)c2nnc4c3ccccc23)cc1.N14CCCCC1 | [
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Oc1ccc9cc1.c19ccc6cc1.c16cc2c(c3ccccc13)C=CC78O2.c17ccccc1.c18ccc(F)cc1 | [
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CO6.c16ccc7cc1O.C7(=O)CC=Nc1cc(C=%10ccc14.C=%10c1cc8c9c5c1.O8C.O9C.O5C.O4C | [
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Cc1nn6c(C)c1C(=N)O.c16cc9c(F)cn1.O89.C18CN7C1.C7(=O)N1N=CC[C@H]15.c15cncc(F)c1 | [
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CCN=C(N5N1CC3C(C)C1.C52.C12CCN6C1.S6(C)(=O)=O.C43=O.O4C | [
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C=C(CN)P(=O)(O2O1.C2C.C1C | [
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CC5.N15CCN3CC1.c13ccccc16.N6C(O)=NC4.C14COCCO1 | [
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CC1.O21.C2(=O)C(N)C(O)=NC(CCO)C(C)(C)C | [
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CO4.[C@@H]14CC[C@H]2CCOc3ccc(C#N)cc3C(=O)N(C)CCCC(=O)N(C)C[C@@H]1O2 | [
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CO4.c14ccccc15.[C@H]25N=C(O)C3.c13ccccc1C.c12nccn1C | [
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Cn1ccc(C=5n1.C1=5CCCC6C1=O.C46.c14ccn(I)n1 | [
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CC3.C123CC[C@H](C)CC1C2 | [
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Cc1ccccc13.C53C(C)C.N5C(O)=NC1CCN4CC1.C46=O.c16ccoc1 | [
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CC[C@@H](N)[C@H]32.c12ccccc1Br.N345.C4C.C5(C)C | [
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CO3.c13ccc(/C(C)=N/Nc2c(Cl)cc(Cl)cc2Cl)c(O)c1 | [
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C[C@@H]1CN8C(=O)c2cc(N=C(O)N5ccc2O[C@H]1%12.[C@@H]8(C)CO.c15ccc2c(c1)OCO2.C%11%12.N%116C.C67.c17ccc9cc1.O9%10.c1%10ccccc1 | [
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Cc1cc(=NC4=O)[nH]n13.c14n[nH]cc1Br.C35.c15ccc(Cl)cc1Cl | [
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Cc1cc8cc(C)c1.N758.C5CC#N.C7(=O)C6.N16C(=O)[C@]2(CCOc3ccccc32)N=C1O | [
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C=C(O8C14CC1.C18CCCC1.C64.O69.c19c%10ccc(O)c1C.c1%10ccc5c7c1.C5(C)=O.C7C | [
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CC=5C4.C=5c1ccccc1.N42.C2C3.c13sc(C)nc1C | [
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CC(O)=NC(C)(C(F)F)[C@H]6C(O)=NO.N56.C54=O.c14ccc(C#CC#Cc2ccc3cc2)cc1.C73.N7(C)C | [
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c1ccc(C2=NN(c3ccc5cc3)[C@@H]6C2)cc1.c15ccccc1.c16ccccc1 | [
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CC6C.c16ccc7cc1.N17C[C@]23C=C[C@H](O2)[C@H]%10[C@@H]3C1=O.C8%10=O.N89C.C95.c15cnn(C)c1 | [
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CN1[C@@H]2CCN3[C@@H]2C(O)=[NH+]C[C@@H]16.C6CC5=O.N15CCOCC1.C34.c14[nH+]c2ccccc2n1C | [
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CC3=O.O3N=c1ssc2ccccc12 | [
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C=CC4.O4N1C(=O)c2ccc(Cl)c3c(Cl)cc(N=C(C)O)c(c23)C1=O | [
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Cc1ccc3cc1F.N53.C5(=O)C7=O.N78.C8C46.c16ccco1.N14CCSCC1 | [
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CCC6.N67C.C73.C13CCN5C1.C54=O.c14cc(S(N)(=O)=O)cc(Cl)c1F | [
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CC4=O.c14cc[n+](C3cc1.c13ccc([N+](=O)[O-])cc1 | [
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C=CC4=O.N14CCc2c3cccc2C1.C3(=O)O | [
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Cn1ccnc13.C43.N14CCC2(CC1)C(=O)N(c1ccc(O)nc1)c1ccccc12 | [
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CC3C2.N24.S4(=O)(=O)c1cc(F)ccc1F.N13CCOCC1 | [
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CCC(C)C(F)C6=O.O69.C19CCC7CC1.c17ccc%10c4c1.C1%10CCC5CC1.O85.C8(=O)C(F)C(C)CC.O4C | [
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Cc1ccc5o1.C75.N678.C8C4.N4(C)C.C63=O.c13cnc(O)c([N+](=O)[O-])c1 | [
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CC5=O.N15CCN6CC1.C6(=O)C7=O.N74.c14ccc(C)c3c1.C3(F)(F)F | [
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CC1(C)CC(=O)C2=C(C1)N=C1C(C5=O)=CNN1[C@H]26.N54.c14ccc(Cl)cc1.c16ccc(Cl)cc1 | [
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CO6.c16ccc5cc1.[C@@H]15CN7[C@@H]2C3CCN(CC3)[C@H]12.C78.c18cccc(C)n1 | [
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CC3C.N536.C6C(=O)O.C54=O.c14c(Cl)nc2ccccn12 | [
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CCCCCC4.C14=CC(=O)N=C2C=C3C=CC12.O3C | [
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CO8.c18ccccc1C1=NOC5C1.C45.N643.C39.c19ccccc1.C67=O.N7(C)C | [
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CCC(CC)C2=O.N213.C1CO.C3CO | [
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Cc1cc2nn13.C2(F)(F)F.C3C(O)=Nc1ccc([N+](=O)[O-])cc1Br | [
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COCO8.c18cc4c3cc15.O4C.C73.O7[Si](C)(C)C(C)(C)C.C5(C)C6=O.N16C(=O)OC9C1C.c19ccccc1 | [
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CO7.c17cc8cc4c1.O8C.O54.C5CC3.N36C.c16ncc(F)cn1 | [
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CCC[C@H](N=C(O)C1C[C@@H]%16CN19C(=O)C7=O.O%16%10.c1%10ccc8cc1.C%148=O.N1%14CCN%15CC1.C%11%15=O.O%11%12.C%126.c16ccccc1.C9(=O)[C@@H](N=C(O)[C@H]5N=C(O)c1cnccn1)C(C)(C)C.C15CCCCC1.N7%13.C1%13CC1 | [
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CCCCCCCCCCCC=3.C=3CC=1.C=1CCCCCCCCCCCCCCCCC(O)C(O)=NC(CO)C(O)C(O)CCCC=4.C=4CCC=2.C=2CCCCCCCCCCCCCCCC | [
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C=C1OC4CN15.O43.c13ncc(C(O)=NCCCC(C)CC)s1.C5(C)(C)C | [
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CC=3C.C=3C(O)=Nc1ccc(=NC2CCCCC2)[nH]c1N.Cl | [
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C=CC5.N567.C6CO.C74.c14nc3no1.c13ccc(F)cc1 | [
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CCCC4.O43.c13cccc2c1[C@@H](C(C)(C)C(=O)O)NCC2 | [
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0
] |
C[C@H]23.N42.C45=O.c15ccc(Cl)nn1.[C@H]13CCCO1 | [
255.077454368,
0.5454545454545454,
5,
1,
2,
6,
17,
3,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
NC6=O.c16cc2c(nc13CCCC2.O53.C54.C14CCNCC1 | [
289.179026976,
0.625,
5,
3,
3,
5,
21,
4,
0,
1,
1,
2,
0,
1,
1,
0,
1,
1
] |
CCCCCCCCCCC8.S85.[C@@H]15OC4[C@H]7[C@@H](O)[C@@H]1O.C4O.O67.[C@@H]16OC3[C@@H](O)[C@@H](O)[C@@H]1O.C3O | [
512.2655186079999,
1,
10,
7,
2,
11,
34,
15,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
CN4C.c14nccc(=NC3[nH]1.c13ccncc1 | [
229.13274547999998,
0.25,
5,
1,
2,
5,
17,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cc1ccccc13.c13nc4cs1.C4CN=C(O)N1CCOCC1 | [
331.135447912,
0.4117647058823529,
5,
1,
3,
6,
23,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC3.n13nc(C)c(Cl)c12.C2C4N.c14ncccc1Br | [
342.02468629199996,
0.38461538461538464,
4,
2,
2,
6,
19,
4,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC(C)(C)[C@H]3C(=O)O.N32.S2(=O)(=O)c1ccccc1Cl | [
305.04885667199994,
0.4166666666666667,
5,
2,
1,
7,
19,
4,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC5.O45.C4(=O)C6C(C)CC.N63.C3C(O)=NCC#Cc1cccc2c1.C2(F)(F)F | [
398.18172732000005,
0.5,
5,
2,
1,
8,
28,
8,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
C[C@@H]3CC#N.S34.c14ccccc12.N2C(O)=N[C@H]1CCCC[C@@H]1O | [
333.15109797599996,
0.5294117647058824,
5,
3,
2,
6,
23,
5,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CC.Fc1ccc7cc1.c17cncc5c1.C%105.N%106.C6C8.O89.c19cccc2[nH]ccc12 | [
391.205990672,
0.20833333333333334,
4,
2,
4,
5,
29,
7,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
CC4.O46.C6C7.N732.C3C.C25C(N)CC.c15ccc(C)o1 | [
268.215078136,
0.7333333333333333,
4,
2,
1,
4,
19,
9,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
O=C43.c13ccc(Br)cc1O.N14CCc2c1cccc2[N+](=O)[O-] | [
361.990218932,
0.13333333333333333,
6,
1,
3,
7,
22,
2,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
O=C(O)C#C3.[C@@]13(O)c2ccccc2[C@H](O)C1(F)F | [
254.039065176,
0.25,
4,
3,
2,
6,
18,
0,
0,
1,
0,
1,
1,
0,
1,
0,
0,
0
] |
CC4.O43.c13ccc(C#N)cc1N=C(O)CCC6.O67.C75.c15ccc2cc1.O2C | [
368.173607248,
0.3333333333333333,
6,
1,
2,
6,
27,
10,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C3.C143CCc2c1ccc1c2ccc2cc(Cl)ccc21.C4 | [
280.101878224,
0.2631578947368421,
0,
0,
4,
1,
20,
0,
0,
1,
0,
1,
3,
0,
3,
0,
0,
0
] |
C#Cc1cccc(N=c2nc[nH]n3ccc5c23)c1.O65.C16CC[C@H](N)[C@@H](O)C1 | [
363.16952491200004,
0.3,
7,
4,
4,
7,
27,
3,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
CC2(C)C.c12cc(Cl)cc(C=O)n1 | [
197.060741684,
0.4,
2,
0,
1,
3,
13,
1,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
Nc1cccc3c1.C3S5(=O)=O.N45.C46.C16CCCCS1 | [
300.09661988,
0.5384615384615384,
4,
3,
2,
6,
19,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC15N=C(O)N=C1O.c15cccc(N=C(O)c2c[nH]c3cc(F)ccc23)c1 | [
366.11281856,
0.10526315789473684,
7,
4,
4,
8,
27,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
C[CH-]2.C12CCCCC1.[Li+] | [
118.13338003000001,
0.875,
0,
0,
1,
1,
9,
1,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
CC3.O32.C2CN=C(O)c1cc(S(N)(=O)=O)ccc14.C4C | [
300.11437811999997,
0.46153846153846156,
6,
3,
1,
7,
20,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
O=C1CCCCN13.c13ccc4cc1.C4N=C(O)c1cc(Cl)sc1Cl | [
382.03095411199996,
0.29411764705882354,
4,
1,
3,
7,
24,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
Cc1cc(=N)[nH]c7n1.S67.C64.[C@H]14Cn2c5nnc2S1.c15cccnc1 | [
357.08303548000004,
0.26666666666666666,
7,
2,
4,
9,
24,
4,
0,
0,
1,
1,
0,
3,
3,
0,
0,
0
] |
CC=4.C=4(Cl)C=3C.C=3(C)N=c1[nH]c(C)nc2cc(C=O)cnc12 | [
316.10908884400004,
0.25,
5,
1,
2,
6,
22,
3,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Nc1cc(Br)c2cc1Cl.S32.C3/C=C/Cl | [
310.89378771599996,
0.1111111111111111,
1,
2,
1,
5,
14,
3,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC4.O64.C67=O.c17ccc5cc1.C5N=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1 | [
330.194342692,
0.5789473684210527,
5,
2,
3,
5,
24,
5,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
CC(C)C3.O32.C2CC(O)=N[C@H]4C#N.c14ccc(Cl)c(Cl)c1 | [
328.074533176,
0.4666666666666667,
4,
1,
1,
6,
21,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CO4.c14ccc2cc1Br.C52.N563.C6C(=N)O.C3(C)C | [
314.06298994800005,
0.46153846153846156,
4,
2,
1,
5,
18,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CN4C.c14cccc2nc3ccccc3c(N=[N+]=[N-])c12 | [
263.117095416,
0.13333333333333333,
5,
0,
3,
5,
20,
2,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CCC4.N432.c13ccc5cc1C.C65.N67.C7(C)(C)C.C12CC1 | [
274.24089896,
0.6666666666666666,
2,
1,
2,
2,
20,
6,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
C[C@@H]1C[C@@H](C)CN6C1.C6CC7.N57.C53=O.c13ccc(S4(=O)=O)cc1.N4(C)C | [
381.208612852,
0.631578947368421,
6,
1,
2,
7,
26,
7,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
NCCC4=O.N467.C6CCCC35.c15ccc(F)cc1.c13ccccn1.C7C2.c12cnc[nH]1 | [
423.24343880000004,
0.375,
6,
3,
3,
7,
31,
12,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC(CN=C(O)CCC3CC(=O)O.O32.c12ccccc1Cl | [
313.1080857999999,
0.4666666666666667,
5,
2,
1,
6,
21,
9,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1cc(C)c3c(C)c1.C53.N567.C64.c14ccccn1.S7(C)(=O)=O | [
318.14019894399996,
0.35294117647058826,
4,
0,
2,
5,
22,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC1COCCC(=O)N12.C2(C)CC(=O)O | [
215.115758024,
0.8,
5,
1,
1,
5,
15,
3,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CC%10.N%106.c16cc%12cc(N=C(O)N5c18.C%12(C)(C)C.c15ccc7c2ccccc12.c17cccc9n1.C%119.N1%11CCOCC1.O8C | [
567.3209401720001,
0.35294117647058826,
8,
3,
5,
8,
42,
8,
0,
0,
1,
1,
3,
1,
4,
0,
1,
1
] |
CO4.c14ccc3c(Cl)c15.C63CO.N16CCN(C)CC1C.O5C | [
328.15537034,
0.625,
5,
1,
2,
6,
22,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CO7.c17cccc8c15.C18C(C#N)=C(C)NC2=CC6CC(=O)C21.c16ccccc1.O5C | [
400.1786926279999,
0.28,
5,
1,
4,
5,
30,
4,
0,
1,
1,
2,
2,
0,
2,
0,
0,
0
] |
C[C@H]1CCCCC12.N32.C34.c14ccccc1 | [
203.167399672,
0.5714285714285714,
1,
1,
2,
1,
15,
3,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
Cc1ccc(N=C(O)C5C)c(Cl)c1.N54.c14ccc2c(c1)CCCO2 | [
344.129155592,
0.3157894736842105,
4,
2,
3,
5,
24,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
OC(=NC1CCC(O)CC1)N2.c12ccc(Cl)c(Br)c1 | [
346.00836753199997,
0.46153846153846156,
4,
3,
2,
6,
19,
2,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
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