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3.57k
| mc_labels
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CC(O)=Nc1ccc2nc5ccc2c1.C75.N17CCCC16.c16nc2ccccc2n1C | [
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CC2.C12C(O)=NC(C)(C)C(=O)N14.C43.c13cccc(F)c1F | [
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CC5C.O52.C2CCCN=C(O)C3.c13cccc(N=C(O)O4c1.C4(C)(C)C | [
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Cc1ccc(Cl)c3c1O.C43CC(=O)O.C14CC1 | [
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CCCC5CC.N5C(O)=NC4.C134CCSC1.N13CCOCC1 | [
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O=C1C[C@H]2[C@@H](CCN26N15.C63=O.c13ccco1.C54.c14ccncc1 | [
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Cn1cncc14.C4(N)C3.c13csc2ccccc12 | [
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CCCC5.O56.c16ccc7cc1.C97=O.N98.c18ccc%12c(Cl)c1.N1%12CCN%10CC1.C%10%11=O.c1%11ccccc1 | [
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CC2C.O23.C3CC4=O.N14CCN=C(O)CC1 | [
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CCN=C(N2N3.C24.c14cc5c(O)c6c1.O5C.O6C.C37C.c17ccc(Cl)c(Cl)c1 | [
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CN3.C13CCN4CC1C.S4(=O)(=O)C1CCS(=O)(=O)CC1 | [
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CC(C3C(C)(C)C.c13nc2ccc(C#N)cc2n1C | [
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CCC(CC)C(O)=Nc1cccc(S4(=O)=O)c1.N43.c13cc(C)ccc1I | [
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O=C75.N79.C9%11.c1%11cccc6c1.C6(F)(F)F.c15ccc%10cc1.C4%10.S4%13.c1%13nnc8n1%14.C8%12.c1%12ccccc1.c1%14ccccc1F | [
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CCCC5.n15c(N)c3c(O)nc1=O.N63C.C6(=O)CC4.c14cccc([N+](=O)[O-])c1 | [
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CONc1ccc[nH+]c13.O32.C12CCC(O)CC1 | [
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C#C.CC.CC.CC1CC5C(C)C1.C5CCC8.O8%10.c1%10cc%12ccc1%11.c1%12nnc7o1.c17ccc6cc1.C6(C)(C)C.c1%11nnc%13o1.c1%13ccc9cc1.C9(C)(C)C.CCC | [
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c1ccc%10cc1.c1%10cccc%13c1.c1%13nc9nc2c1Cc1cccc%11c1-2.c19ccccc1.c1%11cccc%14c1.c1%14ccc2c3ccccc3n%12c2c1.c1%12ccccc1 | [
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O=S(=O)(CC3O5.n13nnc4n1.c14ccccc1.c15ccccc1 | [
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CO4.c14ccc(N=C(O)C(=O)N/N=C\c2cccc5c2)cc1.O65.C6C(O)=Nc1cc(C)ccc1C | [
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C[C@H]5N.c15ccc3c(Cl)c1.O63.C64.c14cccc(O)c1 | [
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CN=C(O)c1cccc2cc8ccc12.O86.c16ccnc(N=C(O)c2csc7n2)c1.N17CCN(C)CC1 | [
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CC1CCCN7C1.C76=O.C16CCN4CC1.C4(=O)C(C)C5.c15ccccc1Cl | [
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CC3.N13CCCC5CC1.N45.C48.c18ccc6c7c1.O6C.O7C | [
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Cc1cc2c(n13CC(C)(C)CC2=O.c13c(Br)cc(Br)c(Cl)c1C#N | [
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Cn1cnc4n1.c14ccc(C(O)=Nc2ccc5cc2)cc1.C5CO | [
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CC%10.c1%10ccc5cc1.O5C1=COC2CC9CCC2C1=O.O89.C87.c17ccc6o1.C6(=O)[O-] | [
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Cl.O=C65.N63.c13ccccc14.S4C(F)F.c15ccc2c(c1)CCNCC2 | [
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CC4N=C(O)c1cn5c2nc6c(F)cc2c1=O.c15c(F)cc(F)cc1F.N16C[C@@H](O)[C@H](O)C1.C14CC1 | [
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N=C(S)N4.c14ccc3cc1.N3C=C1C=C(Br)C=CC1=O | [
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C3.C3(=O)C1=NN=C(C2=O)C1.C2 | [
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CC7.O72.c12ccccc18.N348.C3CCC5=O.N569.C6%10.c1%10ccccc1Cl.[C@H]9(CC)C(O)=NC(C)C.S4(C)(=O)=O | [
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Cc1nc(N=C(O)c2cccc5c2)nn1C.O54.c14cccnc1 | [
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Cc1c6cccc15.C76=O.N784.C8C3.N3(C)C.C49.c19cccc(O)c1.c15ccccn1 | [
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CO2.c12cc(C)ccc14.O54.C5C(O)=N[C@H]3CC(C)C.c13ccccc1 | [
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CC7.O78.c18ccc(C2=C(O)C(=O)N6C29cc15.c16ccccc14.O4C.c19sccc1C.O5C | [
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CC1=C(N=[N+]=[N-])Cc2cccc4c21.N14CCN(C)CC1 | [
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CC5CN=C(O)CC4.C14CCC1.N15CCN3CC1.c13ccccc1 | [
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CC3.[C@@H]13CCC[C@H]2C1.[C@]2(C)(N)C(C)C | [
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CC1CC(C)CN6C1.C65.c15ccc4cc1.N14CCOCC1 | [
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CC8.O68.C64=O.c14oc2ccccc2c19.C39.N13CCCC5C1.c15nncn17.C7(C)C | [
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FC5(F)F.c15nnc4o1.c14ccc3nc1.C3Br | [
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CC6.O64.c14ccccc1[C@H]1c2c(O)nc5nc2N=C(O)[C@@H]1C#N.N15C[C@H](C)C[C@H](C)C1 | [
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Cc1[nH+]c([N+](=O)[O-])cn13.C3CC(O)=Nc1ccccc14.N14CCc2ccccc21 | [
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CO4.c14cccc2c1C(=O)N1CCC[C@H]1c1c5ncn1-2.C65=O.O63.C3(C)(C)C | [
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CCCC(O)=Nc1cccc4c1.C4N=C(O)N3.c13ccc5nc1C.O5C | [
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Cc1cc(=O)c(C(O)=NCCC6nn14.O63.C35C.c15ccccc1.c14ccccc1 | [
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Cc1cnc4cn1.C4(O)=NN=C5O.c15c(C)nc2ccccn12 | [
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CN5C.C5C(O)=N[C@H](C(O)=N[C@@H](C4[C@H](O)C3C(C)(C)C.C14CCCCC1.N13C[C@H]2CCCC[C@H]2C[C@H]1C(O)=NC(C)(C)C | [
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Clc1cn6cn1.c16ccc2c(c1)CCc1cnn7c1N2.C75.c15ccccc1 | [
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CC4.O4P(=O)(O)CCC3.O3CN1C(Br)=NC2C(O)=NC(=N)N=C21 | [
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CCC9.N19CCc2c(c%10nn26C1.C4%10.N745.C5C.C78=O.c18ccccc1.c16ccccc1 | [
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CCC4.N42.C23CC(CC)CC.c13ccc(F)c(C)c1 | [
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N#Cc1ccc3cc1.[C@@H]43C(F)(F)F.N14CCOCC1 | [
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CC.CO7.C7%14=O.C1%14CC5CC%12O1.O%105.C%10(C)=O.O%12%11.c1%11ccc9cc16.C9O.C36=O.O38.C8C%15.S%15I.CO4.C4(C)=O.O=Nc1ccc%13cc1.O%13O.[Y] | [
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CC5=O.c15cccc(S3(=O)=O)c1.N63.[C@H]64C.c14ccc(F)cc1F | [
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CC6.N673.C7C.C34C[NH+]=C(O)c1cnn5c1C.c15ccccc1F.c14ccccc1 | [
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0
] |
CO6.c16ccc4cc13.C54=O.N5(C)C.N23.S2(=O)(=O)c1cccc7c1.C7(C)C | [
376.14567824799997,
0.3157894736842105,
6,
1,
2,
7,
26,
6,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC5(C)C.O65.C63=O.N13CCc2cc4ccc21.O4[Si](C)(C)C(C)(C)C | [
349.20732038200003,
0.631578947368421,
4,
0,
2,
5,
24,
2,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
Cc1ccc(C(O)=NCC3c(O)c1.c13nncn1C | [
260.127325752,
0.3076923076923077,
6,
2,
2,
6,
19,
4,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
O=C65.N63.C3C(F)(F)F.c15nn4c(=O)c2ccccc12.c14ccccc1 | [
347.08816128399997,
0.11764705882352941,
5,
1,
3,
8,
25,
3,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CS5.c15ccc3cc1.C3(O)C6.N67.S7(=O)(=O)C4.c14cc(F)ccc1F | [
373.061791844,
0.25,
4,
2,
2,
8,
24,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
C=CC3.c13c(O)ccc2c1[C@@H](N)CC2 | [
189.1153641,
0.3333333333333333,
2,
3,
2,
2,
14,
2,
0,
1,
0,
1,
1,
0,
1,
0,
0,
0
] |
CC69.c19ccccc1.N685.C8C4.N47.c17ccccc1Cl.c15cccc2c1C1(OC(=O)c3ccccc31)c1ccccc1O2 | [
572.186670468,
0.1388888888888889,
5,
1,
7,
6,
42,
7,
0,
0,
2,
2,
5,
0,
5,
0,
0,
0
] |
CC.CC4CC3.N63C.C56=O.O52.C2(C)(C)C.c14c[nH]c(=N)s1 | [
315.198048168,
0.7333333333333333,
5,
2,
1,
6,
21,
4,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CO5.c15ccc4cc1Cl.c14csc3n1.S3/C(N)=C(/NN)C(=O)O | [
372.011759956,
0.07692307692307693,
7,
6,
2,
10,
23,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO7.C7C3.N13CCCN6CC1.C65=O.C15CCCN4C1.S4(C)(=O)=O | [
347.18787740799996,
0.9333333333333333,
7,
0,
2,
8,
23,
5,
0,
0,
2,
2,
0,
0,
0,
0,
2,
2
] |
O=NC1(F)C(=O)O.C1(F)(F)C(F)(F)F | [
224.986062212,
0.75,
4,
1,
0,
10,
14,
3,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CO6.c16ccc4cc15.N4C1CCSc2ccccc21.n15nnnc1C | [
353.1310312280001,
0.2777777777777778,
6,
1,
4,
7,
25,
4,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC4.O42.C2CCN=c1[nH]c(C)cn13.C13CCCC(C)(C)C1 | [
293.246712612,
0.8235294117647058,
4,
1,
2,
4,
21,
6,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
CO6.c16cc5ccc1O.c15nccn14.c14ccc2c(c1)COC2 | [
308.11609237199997,
0.16666666666666666,
5,
1,
4,
5,
23,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC53.c13cccc(O)c1.N524.C2C(=O)O.C14CCCC1 | [
263.152143532,
0.5333333333333333,
4,
2,
2,
4,
19,
5,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
O[C@@H](C5C4.O52.c12ccc(F)cc1.S43.c13nncs1 | [
286.024597812,
0.2727272727272727,
4,
1,
2,
7,
18,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
OC(CN=C(O)N2=Nc1cc(F)cc(F)c1.C12CC1 | [
269.097583096,
0.3333333333333333,
5,
3,
2,
7,
19,
4,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
Cc1noc4n1.C54C.N15CCN(C(O)=Nc2cccnc2Cl)CC1 | [
350.12580152800007,
0.4666666666666667,
8,
1,
3,
9,
24,
3,
0,
0,
1,
1,
0,
2,
2,
0,
1,
1
] |
CC4.n14cc8cn1.C78.N57.C53=O.c13nn6cc1N.C6C | [
262.154209196,
0.4166666666666667,
7,
3,
2,
7,
19,
5,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CS5(=O)=O.N45.C49.C19%12CCN6CC1.c1%12ccccc1.C6(=O)[C@@H]7C8.O83.C3%11.c1%11ccccc1.N7%10.C%10%13.c1%13ccc(Cl)c(Cl)c1 | [
603.17253296,
0.36666666666666664,
7,
2,
4,
10,
40,
12,
0,
0,
1,
1,
3,
0,
3,
0,
1,
1
] |
CO8.c18cccc5c1.C75=O.N17CCCN4CC1.C46.c16ccccc1F | [
342.174356196,
0.35,
4,
0,
3,
5,
25,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
C=CCC2CO.N2C(O)=NC4.c14cccc6c1.O56.C5C3.N3(C)C | [
321.205241724,
0.47058823529411764,
6,
3,
1,
6,
23,
10,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
Cc1ccc4cc1C.N54.c15cc(C(O)=NC2CCS(=O)(=O)C2)ccn1 | [
359.13036253200005,
0.3333333333333333,
6,
2,
3,
7,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
C[C@@H]1Oc2ccc5cc2N(C)C1=O.c15cn2cc6ccc2n1.C6(F)(F)F | [
361.103811348,
0.2222222222222222,
5,
0,
4,
8,
26,
1,
0,
0,
1,
1,
1,
2,
3,
0,
0,
0
] |
O=C6C7.S74.c14nnc5n13.c15ccco1.c13ccccc1Cl.N16CCc2ccccc2C1 | [
450.09172452800004,
0.17391304347826086,
6,
0,
5,
8,
31,
5,
0,
0,
1,
1,
2,
2,
4,
0,
0,
0
] |
CO5.c15cc2c(cc13C1(CCCC1)CN4C2.O3C.C4C#N | [
286.168127944,
0.5882352941176471,
4,
0,
3,
4,
21,
3,
0,
1,
1,
2,
1,
0,
1,
1,
0,
1
] |
CO5.c15cc(C)c(C(O)=NC4cc13.c14cccc(Br)c1.O3C | [
363.047005536,
0.23529411764705882,
4,
1,
2,
5,
22,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
O=C(O)CC3C(=O)O.C13C=CC4C2C1.C4(=O)O.C2(=O)O | [
286.068867408,
0.5,
8,
4,
1,
8,
20,
6,
0,
1,
0,
1,
0,
0,
0,
0,
0,
0
] |
CN=C(N2N3.C2C5.O56.C64.c14cccc(Cl)c1.C13CC=CC1.I | [
435.057438036,
0.4375,
4,
2,
2,
6,
22,
6,
0,
1,
0,
1,
1,
0,
1,
0,
0,
0
] |
CO8.c18cc6ccc14.C56.N5[C@@H]1c2ccccc2C[C@@H]1O.O74.C79.c19c(C)noc1C | [
394.189257312,
0.34782608695652173,
6,
2,
4,
6,
29,
7,
0,
1,
0,
1,
2,
1,
3,
0,
0,
0
] |
N=C(O)C6.N16CCC5CC1.N35.C34.c14ccc(Br)o1 | [
315.05823891599994,
0.5833333333333334,
5,
3,
2,
6,
18,
5,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CC(C)(C)C1=C(c2ccccc23CC=C1.C3N=Nc1ccccc1 | [
316.193948768,
0.2727272727272727,
2,
0,
3,
2,
24,
4,
0,
1,
0,
1,
2,
0,
2,
0,
0,
0
] |
CCCCC3.N13CCOc2cc(N)ccc21 | [
220.15756326,
0.5384615384615384,
3,
2,
2,
3,
16,
4,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
N=C(N)N5.C5CC[C@H](N=C(O)[C@H](CCCN=C(O)CCF)N=C(O)[C@H](N)C3C(O)=N[C@@H](C4C(O)=NCC(=O)O.c13ccc(O)cc1.c14ccc2ccccc2c1 | [
779.3766377800001,
0.39473684210526316,
17,
13,
3,
18,
56,
23,
0,
0,
0,
0,
3,
0,
3,
0,
0,
0
] |
CCC=3C(=O)O.C=3c1ccc2ncccc2c1 | [
227.094628656,
0.14285714285714285,
3,
1,
2,
3,
17,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
O=C3[C@H]2Cl.c13ccc(F)c(F)c1.c12ccccc1 | [
266.030999028,
0.07142857142857142,
1,
0,
2,
4,
18,
3,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
Cc1cc(C)c(N=C(O)C[NH+]=C(O)C5c(C)c1.N53C.C34.c14ccc(Cl)s1 | [
394.13505214009,
0.3684210526315789,
5,
3,
2,
7,
26,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CO8.c18cccc5c1.n15c6nnc19.S46.C4C7=O.N17CCC[C@@H](C)C1.c19cccnc1 | [
423.1728960400001,
0.36363636363636365,
7,
0,
4,
8,
30,
6,
0,
0,
1,
1,
1,
2,
3,
0,
1,
1
] |
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc3cc2)N1.O43.C4CO | [
379.058319168,
0.3333333333333333,
3,
2,
3,
5,
23,
4,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
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