input
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3.57k
| mc_labels
sequence |
|---|---|
Cc1cc3ccc1Br.N43.C4(=O)C5.O56.c16cccnc1C | [
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CC1CCCC(C)N1C(S)=NC2.C12CCCO1 | [
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CCCCCCCCCCCCCCCCCCCCCC(O)C(CO)N=C(O)CCCCCCCCCCCCCCCCCCCC=3.C=3CCCCCCCCCCCCCCCC1.O21.C2(=O)CCCCCCCCCCCCCCCC | [
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c1ccc4cc1.n14cc5cn1.C65.N67.C7CC8.C18CC1 | [
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CC5.O56.c16ccc3cc1.C73.N74C.[C@H]4(C)C(O)=Nc1ccc[nH+]c1Cl | [
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CO5.c15cc(/C=N/Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)ccc14.O46.c16ccc([N+](=O)[O-])cc1[N+](=O)[O-] | [
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CO.CO6.c16cc7ccc15.N17COc2cc%11ncc2C1=O.O8%11.C89.C19CCCO1.O%105.C%10C%12.C1%12CC1 | [
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Cc1ccc(S4(=O)=O)cc1Cl.N43.c13cc(C(O)=NC(C)C)ccc15.N15CC[NH2+]CC1 | [
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CO3.C32=O.c12cccc(S(=O)(=O)N=C(O)[C@H](C)N=C(C)[O-])c1 | [
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CC2.C12OC(=O)C=C1N1CCOCC1 | [
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CO7.c17ccc8cc1.C58.N5[C@@H]1CC(C)(C)Oc2ccc(C(O)=NC6cc21.c16ccccc1 | [
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Cc1ccc(Cl)c3c1.n13nncc14.C4(=O)O | [
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CO4.C43=O.c13cnn5c1/C=N/c1ccc(C)cc1.c15ccccc1 | [
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Cc1cc7nn15.O67.C6CCC8.N18CCC4CC1.c14ccccc1.c15ccc(Cl)c(Cl)c1.Cl | [
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CC(C)[C@H]3C4=O.N35.S5(=O)(=O)c1ccccc1F.O47.C7C6=O.N62C.C28.c18ccccc1 | [
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CC%13.N%13%25%11.c1%25cc%20cc(C(O)=NC6c1C.c1%20ccc%17cc1.O8%17.C8C%26.O%26%16.C%16C%24.O%24%14.C%14C9.O9%21.C%21C7.O7%15.C%15C%23.O%23%28.C%28C5.O5%27.C%27C%18.O%18%10.C%10C%22.N%22%19.c1%19cccc2c1C(=O)N%12C2=O.C1%12CCC(O)=NC1=O.c16c(C)cc(C)nc1O.C1%11CCOCC1 | [
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C=C(C=5C=2.C=5C(=C)C3(C)C.O3CN(C)F.C=2c1ccc4cc1.N4C | [
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CS6.c16nc2ccc3nc(N=C(O)C4CCCN7C4)sc3c2s1.S7(=O)(=O)c1ccccc1 | [
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Cc1ccc(C)c5c1.C5C[C@@H]4C#N.O43.c13c(C)cccc1C | [
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CC7.O57.C5(=O)C1=C(C)OC(N)=C(C#N)[C@H]16.c16cc3c(C)cc1C.C83.O84.c14ccc(F)cc1Cl | [
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CO4.c14c3[nH]c2c1c(Br)cc1n[nH]cc12.c13ccc(Cl)cc1 | [
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O=C3O.[C@@H]13CCCN14.C45.c15ccc(Br)c2cccnc12 | [
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CC(=O)C3(C)NO.c13cccc4c1Cl.N45.c15ccccc16.C6(=O)O | [
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c1cc2c(cnn27cc14.c17cncc5n1.O56.[C@@H]16CCCNC1.C14CCOCC1 | [
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CC32.N34.C45.c15cncs1.C12CCN(C)CC1 | [
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CC(O)(CN)CCCC4.S43.c13nnc2ccccn12 | [
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CC5=O.N15CCC(C(O)=NC4CC1.C146CCOCC1.c16c(F)cccc1Cl | [
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OC(=[NH+]C1CCN5C1)[NH2+]7.C54.c14ccccc1.C17CCN6C1.C63.c13ccccc1 | [
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Cc1ccc4cc1.C4C(O)=Nc1nnc(C)n13.C13CC1 | [
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CC5.O75.C7(=O)C1=C(C)NC(=C2C=c3cccc6c3=N2)S1.N86.S8(=O)(=O)c1cccs1 | [
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O=C4C3.c13ccc(F)cc1Br.c14cnn2ccccc12 | [
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CC4.O42.C2(CCN=C(O)N5C(C)C.c15cccc3n1.C3(F)(F)F | [
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CN89.C8C4.c14ccccn1.[C@@H]19CCCN6C1.C65=O.c15cc7no1.c17ccccc1 | [
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CO6.c16ccc2cc(C=5c(Cl)nc2c1.C=5(C#N)c1nc7cs1.c17ccc(Cl)cc1 | [
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CC7.O78.c18ccc(S9(=O)=O)cc1C.N19CCC[C@H]6C1.c16nnc5o1.c15ccc(C)cc1 | [
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Cc1cc(C(O)=NCC3c2c(O)nn(C)c2n1.n13cc([N+](=O)[O-])cn1 | [
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O=c1c4coc2cc6ccc12.c14ccc(Cl)cc1.O56.C5C(O)=NC7.c17ccc(Cl)cc1 | [
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[N-]=[N+]=NN(C4c1cccc2c1Cc1ccccc1-2.C14CCC3CC1.C3O | [
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C=CC[C@H]56.N53.C34.c14ccccc1.[C@H]16COC2(CCCCC2)O1 | [
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O=C5C7=O.N53.c13cccc([N+](=O)[O-])c1.[NH2+]78.C8[C@@H]46.c16ccco1.N14CCCCC1 | [
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CO4.C46=O.c16ccc(N=C(O)C=3c2ccccc2)c(O)c1.C=3c1ccc5cc1.O5C | [
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CO5.c15ccc4cc1Cl.C4CC(O)=N[C@@H]73.c13ccccc16.O6C.c17nccn1C | [
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CCCCN=C(O)C4.S43.c13nnc2c(n1)[nH]c1ccccc12 | [
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Cc1ccc4s1.N54.C56=O.N67C.C7(C)C3.c13ccsc1 | [
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CS3(=O)=O.[C@@H]13CCCC[C@H]14.N4=C5O.N15CCC[C@H]2CCC[C@H]21 | [
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CO8.c18cccc5c1.c15nc6cs1.C76.O79.c19ccc(N=C(O)c2ccco2)cc1 | [
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CCCC4.S42.C25C.C153C([O-])=NC(=S)N=C1O.C3CC.[Na+] | [
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NC4.C146CCCCCC1.C56.N15CCCN2CCCC2C1 | [
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CCC3.N35C(O)=NC1CCCCC1.C5C4=O.N14CCc2sccc2[C@@H]1c1ccc(Cl)cc1 | [
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CO6.C6C4=O.N473.c13cccc(Cl)c1.C72C(O)=NC(C)(C)C.c12ccc5cc1.C5(F)(F)F | [
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Cc1ccc5cc1.S45.C4C(O)=NC3.c13cccs1 | [
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Cc1ccc(S5(=O)=O)cc1.N54.C14CC(C)(O)C2CC1(C)[Se][Se]2 | [
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Cc1ccc5cc16.C54C(C)(C)C(=O)O.c14ccc2c(nnn2C)c1C.C86.n18ccnc19.C79.N17CCOCC1 | [
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CC9.c19nc2c(C)cc(C)nc2n18.C84.c14ccc6cc1.c16cc5sc1S(=O)(=O)N=C(O)c1ccccc1.C75.N17CCOCC1 | [
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CN8C.C8C5.O57.C73.[C@@H]13CCC[C@]12CN4CCO2.C46.c16ccccc1 | [
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C[C@H]1CN(C)C[C@@H]1N=C(O)O2.C2(C)(C)C | [
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CCC=%13.C=%13CC=7.C=7CC=%10.C=%10CC=4.C=4CC=2.C=2CCCC8=O.O86.C6C9C3.O%113.C%11(=O)CCCCCCCC=%12.C=%12CC=1.C=1CCCCCC.O59.C5(=O)CCCCCCCCCCCCC | [
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Cc1cc%11ccc17.C8%11=O.N84.c14ccccc1.N97.C9(=O)C5C.N15CCC(C(O)=NCC(O)=Nc2ccc(Cl)c6c2)CC1.C%106=O.N1%10CCC(C)CC1 | [
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CC4.N43.C35C.c15csc(=Nc2cc(C)ccc2O)[nH]1 | [
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OC3.[C@@H]13C[C@H]1N=c1[nH]c2c(F)cccc2o1 | [
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CC3C.N32C(O)=Nc1ccc(Cl)cc1Br.C2C(=O)O | [
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19,
4,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC6.N16CCN(C(=S)c2ccccc23CC1.O53.C54.c14ccc(Cl)cc1Cl | [
408.082989684,
0.35,
3,
0,
3,
6,
26,
5,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
Clc1cccc3c1Br.N63.C6C4.O45.c15cccc(Br)c1 | [
402.897415884,
0.14285714285714285,
2,
1,
2,
5,
19,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC8.O68.C6(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c5c3)c(=O)n2[C@H]1c1cccc4c17.O5C.O4C.O97.C9C | [
524.161722236,
0.2962962962962963,
9,
1,
4,
10,
37,
8,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
C.CC4.c14ccc3s1.c13ccc(=N)[nH]c1 | [
220.103419512,
0.25,
2,
2,
2,
3,
15,
2,
0,
0,
0,
0,
0,
2,
2,
0,
0,
0
] |
CC(C3N=C(O)NNC(O)=NC2.N13CCCCC1.c12ccc(Cl)cc1 | [
367.177502752,
0.5294117647058824,
7,
4,
2,
8,
25,
5,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
COC(O)=N2.[C@@H]2(C1=O)[C@H](C)O.C1(C)C | [
203.115758024,
0.7777777777777778,
5,
2,
0,
5,
14,
4,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CCC(C)N=C(O)c1cc(N=C(O)C9ccc1Cl.N19CCC6CC1.C76=O.N17CCCC1C(O)=Nc1cccc%10c1.C8%10=O.N854.C5C.C4C | [
666.3296462840001,
0.5142857142857142,
11,
3,
4,
12,
47,
12,
0,
0,
2,
2,
2,
0,
2,
0,
2,
2
] |
CO5.C5C3.C136CC1.C76.N78.S8(=O)(=O)c1cc4sc1Br.C4(=O)O | [
396.965326712,
0.5833333333333334,
6,
2,
2,
9,
21,
8,
0,
1,
0,
1,
0,
1,
1,
1,
0,
1
] |
O=C5CC6.N869.C9C=4.C=4c1ccccc1.C78=O.O73.C3C(Cl)(Cl)Cl.O52.C2CO | [
423.04070577999994,
0.4117647058823529,
6,
1,
1,
9,
26,
9,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CN4.C4(C(O)=NC(CCC2C(O)=NC(CCC(=N)O)C(O)=NC(CCC5C(O)=NC(C3C(=N)O)C(C)O.N2C(=N)N.N5C(=N)N.C13CCCCC1 | [
725.4660412280002,
0.7419354838709677,
20,
18,
1,
20,
51,
24,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
CN4.[C@@H]4(C3=O)C(C)C.c13ccc2c(c1)N(C)C(=O)[C@@H](C)O2 | [
290.163042564,
0.5,
5,
1,
2,
5,
21,
4,
0,
0,
1,
1,
1,
0,
1,
0,
0,
0
] |
O=S5(=O)c1cccnc1.N53.c13cc4nn16.c14ccccc1.c16ccccc1 | [
376.099396752,
0,
6,
1,
4,
7,
27,
5,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
Brc1ccc2c(c1)NCC4O2.c14ccc2c(c1)OCCO2 | [
347.0157054079999,
0.25,
4,
1,
4,
5,
21,
1,
0,
0,
2,
2,
2,
0,
2,
0,
0,
0
] |
CC1=CC(N)=CCC14.N4C1=CC(C)(S(=O)(=O)O)C(N)C2C(=O)C3=C(CCC(C)C3)C(=O)C12 | [
461.198442092,
0.5652173913043478,
8,
6,
4,
9,
32,
3,
0,
4,
0,
4,
0,
0,
0,
0,
0,
0
] |
CC8.S85.c15ccc4cc1.C64C.N67.C73C.c13ccc(Cl)nc1 | [
320.11139735200004,
0.35294117647058826,
2,
1,
2,
4,
21,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC(O)=Nc1ccccc14.S34.[C@@H]32CC(=O)O.c12cccnc1 | [
316.088163372,
0.1875,
5,
2,
2,
6,
22,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC9.O79.C78=O.c18cc2nccc%11n2n1.c1%11ccc6c5c1.O6C.O%105.C1%10CCCC1 | [
381.16885621600005,
0.38095238095238093,
7,
0,
4,
7,
28,
6,
0,
1,
0,
1,
1,
2,
3,
1,
0,
1
] |
CO2.C2(=O)CC(C#N)C=4C=1.C=1(C#N)C3=O.O3C.C=4C(C#N)=C([O-])OC | [
344.08880874791,
0.3125,
9,
0,
0,
9,
25,
7,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
CC8.O83.c13ccc9cc1.C79=O.N75.C5(C6=O)C(C)C.O64.C4(C)C(O)=Nc1ccc(Cl)cc1Cl | [
480.12187729199997,
0.34782608695652173,
7,
2,
2,
9,
32,
9,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC(N)C(O)=NCC3.C13C(S4=C(C(=O)O)N2C(=O)C5C12.C4CC#N.C5(C)O | [
396.14674086799994,
0.6470588235294118,
9,
5,
2,
10,
27,
9,
0,
0,
2,
2,
0,
0,
0,
0,
1,
1
] |
CC5.[C@H]15Cn2c8cc3cccc(c32)O1.C68=O.N67.C74.c14ccccc1C | [
334.16812794399993,
0.2857142857142857,
4,
1,
4,
4,
25,
4,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CC2.c12cc(C#N)c(O)c(Cl)c13.O3C | [
211.04000624,
0.3,
3,
1,
1,
4,
14,
2,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CN1C=CC=4c2ccccc21.C=4C=3.C1=3C=CC(=N)C=C1.I | [
388.043646544,
0.05555555555555555,
2,
1,
3,
3,
21,
1,
0,
1,
1,
2,
1,
0,
1,
0,
0,
0
] |
CO7.c17ccc(N=C(O)[C@H]2CCCN8C2)cc1Cl.c18ccc2cc(S6(=O)=O)ccc2n1.N16CCCCC1 | [
542.175454152,
0.4074074074074074,
8,
1,
5,
10,
37,
6,
0,
0,
2,
2,
2,
1,
3,
0,
2,
2
] |
CN2C.c12ccc(Cl)cc1N=C(O)[C@@H]1CCCNC1 | [
281.12948994,
0.5,
4,
2,
2,
5,
19,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC5=O.N15CCN7CC1.C7(=O)C8.N843.C46.c16ccc(Cl)cc1.C13CC1 | [
349.155704688,
0.5555555555555556,
5,
0,
3,
6,
24,
5,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
Cc1ccc4c([N+](=O)[O-])c1.O43.c13ccccc15.C5C(=O)O | [
287.07937251600003,
0.13333333333333333,
6,
1,
2,
6,
21,
5,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CO2.c12cc(F)[nH]n1 | [
116.038591,
0.25,
3,
1,
1,
4,
8,
1,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
OC(=N[C@H]1CCOc2c(Cl)cccc21)[C@H]1CCCO[C@H]13.c13ccccc1 | [
371.128821244,
0.38095238095238093,
4,
1,
4,
5,
26,
3,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
Cc1ccc6cc1.C16C2=C(NNC2=5C(=O)N14.C1=5C=C(Cl)C=CC1=O.C4CO | [
383.10366911599994,
0.2,
6,
3,
4,
7,
27,
3,
0,
1,
2,
3,
1,
0,
1,
0,
0,
0
] |
CC6.C126CCC8C5C1C(C)N=C2O.c18ccc7cc1Cl.c17cscn1.c15ccc(Cl)cc1 | [
484.114289812,
0.38461538461538464,
3,
1,
5,
6,
32,
4,
0,
1,
1,
2,
2,
1,
3,
1,
0,
1
] |
CO8.c18ccccc16.c16cc4n2nc%10cc2n1.C74=O.N79.C9C5.N15CCOCC1.c1%10ccc(Cl)cc1 | [
491.1724173720001,
0.2692307692307692,
8,
1,
5,
9,
35,
7,
0,
0,
1,
1,
2,
2,
4,
0,
1,
1
] |
CO8.c18cc[n-]c(=[n+]2c3c(c4cccc[c-]42)C=CC(O9=C=3)c1.c19[c-]c7ccc1.n17cc6cn1.c16c(C)cc%10cc1C.C%10(C)(C)C.[Pt+2] | [
785.232967428,
0.1794871794871795,
6,
0,
7,
7,
46,
5,
0,
1,
0,
1,
3,
3,
6,
0,
0,
0
] |
CC7.N578.C83.c13nc(O)c2ccccc2n1.C54=O.c14cc6ccc1[N+](=O)[O-].S6C | [
398.10487605599997,
0.21052631578947367,
8,
1,
3,
9,
28,
6,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
Nc1ccc(S(=O)N5c4c1.c15ccc2c(c1)B(O)OC2.C4CF | [
334.09587199199996,
0.2,
5,
4,
3,
8,
23,
5,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
C=CC1CCN4CC1.C43=O.c13ccccc1N=C(O)c1cccc(C)c1 | [
348.183778008,
0.2727272727272727,
4,
1,
3,
4,
26,
4,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
Cc1nnsc12.[C@H]12OCC[C@H]13.C3N | [
199.077933036,
0.75,
4,
2,
2,
5,
13,
2,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CC8=O.N18CCc2cc(S(=O)(=O)CCC9=O)ccc21.N19CCC[C@@H]7C1.C%107.c1%10nc6no1.C16CCOCC1 | [
530.219905808,
0.6153846153846154,
10,
0,
5,
11,
37,
7,
0,
0,
3,
3,
1,
1,
2,
0,
2,
2
] |
CN8C.S8(=O)(=O)c1ccc2c(c1)C=4c1ccccc1S2.C=4CC5.N15CCN7CC1.C7CO.O=C(O)C=3.C=3C(=O)O.O=C(O)C=6.C=6C(=O)O | [
705.2026010680001,
0.3125,
14,
5,
4,
16,
48,
11,
0,
0,
2,
2,
2,
0,
2,
0,
1,
1
] |
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