input
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3.57k
| mc_labels
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CO4.C42CC(O)=NC3.c13ccccc1.O2C | [
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CN5C.C53=O.C134CCCC1.C4N=C(O)c1ccccc1Cl | [
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CC1C=CC=C(NC(=N)N2c3nc5ccc3C3CCC2CC3)C1.c15cccc6c1.C6(C)(C)F | [
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CC4C.n14c3nc2ccc(Cl)cc21.c13cc(N)cc(N)c1 | [
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O=C1c2ccccc2CN1C(O)=NCC3.c13ccc(S(=O)(=O)Cl)cc1 | [
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CC8.O78.C74=O.[C@H]14C(C)=NC2=C(C(=O)C[C@H]5C2)[C@@H]16.c15ccc(Cl)cc1.c16cc2c(cc1Br)OCO2 | [
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CS(=O)(=O)c1ccccc1S2(=O)=O.N23.C13CCN4CC1.C4C(F)F | [
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O=C([O-])C6.O63.c13cccc5c1.C5(=O)C=4.C=4c1cccc(F)c1 | [
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C=C(C7C(=N)O.N17Cc2c(ccc3ccc6cc23)C1=O.c16cccc(C(O)=NC2CCN(C)CC2)n1 | [
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CC4.S43.c13nc(N)cn12.C2(C)C | [
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CC8.O83.c13cccc9c1.C49C.N46.C6C7=O.N7%10C.C%105C.c15cccs1 | [
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Cc1cccc4c1Cl.C4(=O)CC1OCCc2ccccc21 | [
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CC5.O52.c12cc(C#N)ccc13.O63.C64.c14cccc(Cl)c1F | [
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CC5C.c15ccc6cc1.C86.N18C(=O)c2sccc2N2C(=O)N9NC12.C97.c17ccc(F)cc1 | [
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NCC6.n16cc(C(O)=NC4nn1.c14coc5n1.c15ccccc1 | [
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CCCC(O)=NC4.C14CCCN3C1.C3(C)C(O)=NC5.c15cccc6c1.O6C | [
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O=C63.N67.C7C4.c14cccnc1.c13nn5c2c1CCC2.c15ccccc1 | [
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CC[C@H]5C(O)=Nc1ccc(Cl)c(Cl)c1.S54.c14nnc2cc(C)c3cc(C)cc(C)c3n12 | [
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CC1=[N+]4C3(C)NC12.C4.C3.C2 | [
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CO7.c17ccccc15.C5C6=O.N16CCN3CC1.C34.[C@H]14CCCO1 | [
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Cc1nc4c3c2c1OC(C)(C)CO2.C4O.C3C(C)C | [
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N[C@H]1CC[C@@H]12.C32.c13ccns1 | [
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CO5.c15c(F)cc4cc1Cl.C134CCCCC1.C3(=O)O | [
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CO8.c18ccc5cc1.N15CCN9CC1.S9(=O)(=O)c1ccc7s1.c17cc6n[nH]1.C6(F)(F)F | [
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CC2(C)C.N23.C3[C@@H]54.O56.C16CCC1.c14cccc(Cl)c1 | [
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Cn1[nH]c(=N)cc14.c14cc2c(n3cnnc13)NCc1c(F)ccc3c1[C@@H](CO3)CO2 | [
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CCC=9.C=9CC=3.C=3CC=8.C=8CC=%10.C=%10CC=%12.C=%12CC=%11.C=%11CCCCCCC5=O.O57.[C@@H]7(C1C2.O1/C=C\CCCCCCCCCCCCCCCCCCCCCC.O2P(=O)(O)O6.C6CN=C([O-])CCCCCCCCCC=4.C=4CCCCCC | [
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Fc1ccccc16.c16[nH+]oc2c1CN4CC2.C14CCN7C1.C75.c15ccccc1 | [
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CCCC(C)C1C(=O)O.N312.C3(C)=O.C2(C)C | [
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CN7.C74.c14ccc6c5c1.O6C.C35.N13CCN(C)CC1 | [
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CC5C.C15C(O)=NCCN16.C63=O.c13coc4n1.C14CCCCC1 | [
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CO4.C14=C2CC=CC(Cl)=C1.C2C(C)C3=O.C3(C)C | [
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CO4.C4CN=C(O)NN=C(O)c1cc3nc2cc(F)ccc12.c13ccccc1 | [
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CO4.C41CCCCC5.O5N=[N+]=[N-].O12.C2CCCC3.O36.C6(C)(C)C | [
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CO7.c17cc(C)c6cc18.C46.N45C.S5(=O)(=O)c1ccc2c(c1)[C@H](C)C(O)=N2.O8C | [
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C[C@@H]5CN=C(O)N3.C34.[C@@H]14CCOC1.N15CCc2sccc2C1 | [
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Cc1nc2[nH][nH]c(=Nc3ccccc3)c2c(=O)n14.c14cccc2ccccc12 | [
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CC5.N524.C2C(O)=N[C@H]1CCS(=O)(=O)C1.C43.c13cccc(F)c1 | [
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CC1CCCN4C1.C4C2.N23.C3C(C)(C)C.Cl | [
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CC#[N+]C=9C.C1=9C(=O)N=C(c2cc5ccc28NN1CCCCCCCC.N45.S4(=O)(=O)c1ccc6cc1.C6(=O)O.O78.C7C.CCC | [
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CO4.c14ccc%11cc1.C79%11.O75.c15ccc6cc1.c16ccccc1.O98.c18ccc%10cc1.c1%10ccccc1 | [
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CC3CC2.c12ccco1.N3C(O)=NCCC(=O)O | [
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Cc1ccccc15.n15c6nc2sccc2c1=O.S46.C4(C)C7=O.N17CCC2(CC1)OCCO2 | [
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CO5.c15cc3ccc12.C3N=C(O)CCCCC=4.C=4C(C)C.O2COP(O)O | [
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Cc1cc(Cl)c2cc5[nH]c2n1.C65=O.N64.C14CC[Si](C)(C)C1 | [
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CC5.O53.C3CCN=C(S)N4.c14ccc2c(c1)OCCCO2 | [
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Cc1cc3ccc18.N63.C6(=O)C5.c15cc(C(=N)N)ccc1O.n18nc4c2c1CCC2.C74.N7(C)C | [
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CC6.c16cc3c4c5c1.C3C.C14C(Cl)(Cl)C1(C#N)C#N.C5C | [
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O=C3O.c13cncc(C2=CCCCC2)c1 | [
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1
] |
CC4.N745.C5C.C76=O.c16ccc%10c(C)c1.N9%10.C9(=O)C8.N18CCC(C(O)=NC(C(O)=Nc2ccc(C(=N)O)c(Cl)c2)C(C)C)CC1 | [
626.298346156,
0.46875,
11,
5,
3,
12,
44,
12,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC(=NN=C3O)/C(C)=N/N=C2O.c13ccccc1.c12ccccc1 | [
322.142975816,
0.1111111111111111,
6,
2,
2,
6,
24,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
O=C(O)[C@@H]3C4.N42.S2(=O)(=O)c1ccccc1Br.c13ccccc1 | [
382.98269102800003,
0.13333333333333333,
5,
2,
2,
7,
22,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC(N)CC2C.c12cccc(Cl)c1 | [
197.097127192,
0.45454545454545453,
1,
2,
1,
2,
13,
3,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
C=C[C@@H]2O.[C@@H]12CN14.[C@H]43C.c13ccccc1 | [
203.131014164,
0.38461538461538464,
2,
1,
2,
2,
15,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
FC(F)(F)O7.c17cccc(N=c2[nH]nc5o2)c1.c15ccncc14.C4C6.c16ccncc1 | [
427.125609412,
0.14285714285714285,
7,
1,
4,
10,
31,
6,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC4.N46%10.C6C.C%10C5.N75.C79=O.c19ccc%13n1%11.C%13%12(CC)CC.c1%12ccc3c(C)c1.O83.C8[C@H](O)C(C)(C)C.C%11C | [
513.393042492,
0.6451612903225806,
6,
2,
2,
6,
37,
14,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCCCCCCCCCCCCCC=1.C=1CCCCCCCCCCC(O)C(O)=NC(CO)C(O)CCCCCCCCCCCCCCCCC | [
749.7261105199999,
0.9375,
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4,
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5,
53,
44,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
N=C(O)N3.c13ccc4cc1.C4(=O)C7.O67.C6(=O)C5.c15ccc(Cl)cc1 | [
346.07203464,
0.11764705882352941,
6,
3,
2,
7,
24,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC6C.N623.C2C(O)=NO5.C54.c14ccccc1.C13CC1 | [
262.168127944,
0.5333333333333333,
4,
1,
2,
4,
19,
7,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
N#Cc1cc3ccc1F.C3S(=O)(=O)c1cccs1 | [
280.99804871599997,
0.08333333333333333,
3,
0,
2,
6,
18,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Fc1ccc2c(c1)C3CCO2.c13cnc[nH]1 | [
218.085541192,
0.25,
3,
1,
3,
4,
16,
1,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CC4(C)C.C14CCN5C1.C5(=O)CCCC3.N13C(=O)C=CC1=O | [
306.19434269199996,
0.7058823529411765,
5,
0,
2,
5,
22,
5,
0,
0,
2,
2,
0,
0,
0,
0,
1,
1
] |
CC5=O.N15CCC(C=N/C=C(\C=N)O4C1.c14nc2cnccc2c(=O)[nH]1 | [
354.144038436,
0.29411764705882354,
9,
2,
3,
9,
26,
5,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
C=CN2/C(Cl)=C(\C)C(O)=NS(=O)(=O)c1c(Cl)cccc1Cl.C2C(F)(F)F | [
449.95863094399994,
0.21428571428571427,
5,
1,
1,
12,
26,
6,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
C[C@H]1CN7C[C@H](C)O1.C76.c16ccccc15.C5N=C(O)C4.n14cnc2sccc2c1=O | [
426.17256169199993,
0.4090909090909091,
7,
1,
4,
8,
30,
6,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
CC1CCCN5C1.C54=O.C14CCN(C(O)=NC2CCC(=O)N(C)C2)CC1 | [
364.247440884,
0.8421052631578947,
7,
1,
3,
7,
26,
2,
0,
0,
3,
3,
0,
0,
0,
0,
3,
3
] |
Nc1ccc(F)cc12.O42.C4C(O)=NC3.C13CC1 | [
238.11175594,
0.4166666666666667,
4,
3,
2,
5,
17,
5,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CC2.[C@H]12SCCC[C@@H]1N | [
145.09252048,
1,
1,
2,
1,
2,
9,
1,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
CC6C.O63.c13ccc4cc1.[C@]154CCCN(C)C1=O.C5N | [
276.183778008,
0.5625,
4,
2,
2,
4,
20,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
O=C5C6=O.N52.c12cccc4c1.C4C(F)(F)F.N63.[C@H]13CCCC[C@@H]1O | [
344.134777128,
0.5,
5,
3,
2,
8,
24,
3,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
C[C@H]1CCCN(S(=O)(=O)[NH2+]6C1.C6CC4.N14CCN5CC1.c15ccccc1F | [
399.22245190409,
0.6842105263157895,
6,
2,
3,
8,
27,
7,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
CCCC4.N451.C5CCC.C1C2.N23.C3CCC(C)C | [
256.287849152,
1,
2,
1,
0,
2,
18,
13,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CO5.c15ccc(N=C(O)CCC4C)cc13.c14ccccc1.O3C | [
313.167793596,
0.3157894736842105,
4,
1,
2,
4,
23,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CN=C(N6N3C.C64.c14cccc2c1OCO2.C3C5.c15cccs1.I | [
459.047745944,
0.35294117647058826,
5,
1,
3,
7,
24,
5,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
Cc1ccc5cc1F.C75=O.N17CCN(C6CC1.n16c(=O)oc2ccccc21 | [
369.14886972,
0.3,
6,
0,
4,
7,
27,
3,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
O=C4O.[C@@H]14CC[C@H](N=C(O)N6C1.c16nc5cs1.C15CC1 | [
295.09906240400005,
0.6153846153846154,
6,
3,
3,
7,
20,
4,
0,
2,
0,
2,
0,
1,
1,
2,
0,
2
] |
CC(N=C(O)C=3C(O)=Nc1cccc4c1.C=3c1ccc(Cl)nc1.N14CCCC1 | [
398.15095365600007,
0.2857142857142857,
6,
2,
3,
7,
28,
6,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CO7.c17ccc5cc16.C15C(C#N)=C(N)OC2=C1C(=O)CCC2.C46.n14c(C)nc([N+](=O)[O-])c1C | [
449.1699188360001,
0.34782608695652173,
10,
2,
4,
10,
33,
5,
0,
1,
1,
2,
1,
1,
2,
0,
0,
0
] |
Cc1cc(=O)c(C(O)=NC2CCSc3ccc(F)cc32)nn14.c14ccccc1[N+](=O)[O-] | [
440.09545424400005,
0.19047619047619047,
8,
1,
4,
10,
31,
4,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC3.N34.c14ncnc7c18.O57.C5C6.c16ccccn1.C8C | [
272.16371126,
0.4,
5,
1,
2,
5,
20,
7,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
Cc1nc2ccccc2nc13.N13CCS(=O)(=O)[C@H](C)C1 | [
291.104147784,
0.42857142857142855,
5,
0,
3,
6,
20,
1,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC(=O)O.CC(=O)O.CN1CCC46CC1.C74.n17ccnc15.C15[C@H]2CNC[C@@H]12.c16ccccc1 | [
456.27365563200004,
0.56,
8,
3,
5,
8,
33,
4,
0,
1,
2,
3,
1,
1,
2,
1,
2,
3
] |
CCC5.C156CCCN1.c16nc2ccc4cc2s1.O74.C7C | [
290.145284324,
0.5625,
3,
1,
3,
4,
20,
5,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CC5.O52.C2C4.N43C.S3(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1Cl | [
336.054670324,
0.5,
7,
0,
1,
9,
21,
7,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC4C.c14ccc5cc1.[C@@H]75C(C)C.N67.C63=O.c13ccc(S(N)(=O)=O)o1 | [
364.14567824799997,
0.3888888888888889,
6,
3,
2,
7,
25,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC5C3.n13cccn1.N52.C2C4.N14CCN(C)CC1 | [
251.21099579999998,
0.7692307692307693,
5,
1,
2,
5,
18,
6,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
C=C(C3c1ccccc1.N32.C12CCN(C)CC1C | [
244.19394876799998,
0.5,
2,
1,
2,
2,
18,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC1(C)CCC(C)(C)c2c%11cccc21.c1%11ccc%13cc1.n1%13c2ccccc2c2cc3c4ccccc4n%12c3cc21.c1%12nc9nc%10n1.c19ccccc1.c1%10ccccc1 | [
749.351846376,
0.1509433962264151,
5,
0,
11,
5,
58,
5,
0,
1,
0,
1,
7,
3,
10,
0,
0,
0
] |
CCCN=C(O)C5.O54.c14ccc2nc3n(c(=O)c2c1)CCC3 | [
301.142641468,
0.4375,
6,
1,
3,
6,
22,
5,
0,
0,
1,
1,
1,
1,
2,
0,
0,
0
] |
CO7.C785.O84.c14ccc6cc1.C6(CC(C)(C)C)C(C)(C)CCC(C)(C)CC9C(C)C.c19ccc(O)cc1.C125CC3CC(CC1C3)C2 | [
616.485545908,
0.7142857142857143,
3,
1,
6,
3,
45,
14,
0,
4,
0,
4,
2,
0,
2,
4,
0,
4
] |
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