input
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3.57k
| mc_labels
sequence |
|---|---|
CO5.c15ccc(C(O)=Nc2cccc3ncccc23)cc1S4(=O)=O.N14C[C@H](C)C[C@H](C)C1 | [
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CCCCCCCCCC2.N12C(=O)CCC13.C3(=O)O | [
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C[C@H]1COCCN17.C76=O.C16CCN9CC1.C9%10=O.c1%10oc2c5cc8cc2c1Cl.C5(F)(F)F.C18CC1 | [
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Cc1nn(C)c2ncc(S5(=O)=O)cc12.N15CCCC4C1.C4(C)N.Cl | [
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C[C@@H]1[C@@]2(CC[C@](C)(O)CO2)O[C@H]2C=C3[C@@H]4CC[C@H]5CC67N8C9=C(C[C@@]%10(C)[C@@H](CC[C@H]%11C%12=C[C@@H]%13O[C@]%14(O[C@@]%15(C)C[C@H]%14O)[C@H](C)[C@]%13(O)[C@@]%12(C)[C@H](O)C[C@@H]%11%10)C9)N6C87C[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@]21O.C%15O | [
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Cc1nn7c(C)c1C.c17ccc9nn1.N9%10.c1%10ccc6cc1.N86.C8(=O)C5.C15CCCC1 | [
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CCC6.c16cc(=C2C=NC(C3=CCNC=C3)=C2)cc2c1=c1ccc3cc(C4=NCC=7C=C4)ccc3c1=[N+]2c1ccccc1.C1=7C=CN=C1 | [
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Fc1ccc2[nH]cc8c2c1.C8C7.N17C2C6CC3C=CC321.C6I | [
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CO6.c16ccccc14.N14CCN5CC1.C5(=O)C7.S73.c13ccccc1[N+](=O)[O-] | [
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CC6C.c16cc2cccc5[c-]2c1.c15ccccc1.Cc1cc2c(C)cc[c-]7c-2c1.c17cccc2ccccc12.[CH3-].[CH3-].[Si].[Zr] | [
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CO8.c18ccc7cc1.N17CCN%10CC1.c1%10ncnc%11c1[N+](=O)[O-].N%116.c16cc(Cl)c9cc1C.[C@H]9%12C#N.c1%12ccc(Cl)cc1 | [
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CCCC5.O54.c14ccccc16.N16C(=O)[C@H]2[C@H](C1=O)[C@]1(Br)c3ccccc3[C@@]2(Br)c2ccccc21 | [
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CC6C.O69.c19cccc(C(O)=NC(=S)N4c1.c14ccc5cc1.O85.C8C7.C17CCCCC1 | [
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Cn1c2ccccc2c2nnc5nc21.N5N=C4.c14ccco1 | [
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O=C54.N57.C7C8.N18CCCCCC1.c14cc6on1.C36.n13cc(Br)cn1 | [
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CC9.O79.C78=O.C18(C)NC6C2C(=O)N%11C(=O)C21.c16ccc%10cc15.O%10C.O5C.c1%11ccc4cc1.O4C | [
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CN5.c15cccc4c1.c14nn2cnnc2s1 | [
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CO5.C5(=O)[C@@H]3C9.c19ccccc1.N326.C2C7=O.O7N1C(=O)CCC1=O.C64.c14ccc8cc1.O8C | [
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CC(C)(C)N2C(=O)O.N12CCCCC1 | [
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CC43.N45.C5C62.c12cccc(F)c1.N16CCOCC1.c13ccsc1 | [
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CCCC3.N536.C54=O.C14CC2C=CC1C2.C16(C)CO1 | [
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CC4.O42.c12cc(C)c(F)cc13.C53C.N5C | [
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Cc1ccccc14.N324.C3CC(C)C.C2(C)CCBr | [
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CN42.C2C3.c13nccs1.C45=O.c15csc(S(C)(=O)=O)c1 | [
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CN=C(N6N3.C6CC4.O45.c15ccccc1C.C3C1CC(O)=Nc2ccccc21.I | [
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CC1CCC4CC1.c14cc(F)c7c(F)c1.C57.O56.c16cc(F)c(C#CC(F)(F)F)c(F)c1 | [
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Cc1ccc4c(C)c1C.C43CN.c13cc[nH]c1 | [
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CC3.n13cnnc14.c14ccccc1N=C(O)N1CCC(C)C12.c12cccc(F)c1 | [
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CN3.C32=O.c12ccc5cc1.N45.C4C(C)(C)C | [
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CO8.c18ccc5cc1.O65.C6C(C)N=C(O)C7.O74.c14ccc2ccccc2c1 | [
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CO4.c14ccc3cc1.C3C5C.N56.c16ccc(O)c(C)c1 | [
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CCC4.n14c(=O)c2ccccc2n2c5nnc12.S65.C67.c17c(Cl)cccc1Cl | [
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O=C64.c16cc(C2=NC(=O)C3C=CC=CC3=N2)n7c1.C75.C15CCCO1.c14ccccc1O | [
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CC%17(C)C.O%12%17.C%12%10=O.N1%10CC[C@H]%16C1.n1%16cnc2c8nc5nc21.N18CCOCC1.c15cnc6nc1.N7%136.C%157=O.O%15%11.C%11(C)(C)C.C9%13=O.O9%14.C%14(C)(C)C | [
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CO5.c15ccnc3c16.C73.N74.C14CN=C(O)C1.O6C | [
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CC5.O5C([O-])=c1cnc2nc4nn2c1=N.S64.C67.c17cccc(C)c1 | [
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O=C9%10.c19ccccc1.c1%10ccc%11cc1.N1%11C(=O)C2CC=C3C(CC4(Cl)C(=O)N8C(=O)C4(Cl)C37C2C1=O.c18ccc(F)cc1.c17ccccc1O | [
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NC1CCCCC15.C65=O.N69.c19ccc7cc1.C147CC1.C84.N18CCCC1 | [
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CCC4.N42.C25.c15cnnn13.c13cccc(C#N)c1 | [
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OCCCC4N=C(O)c1cc3nc2ccc(F)cc12.C13CC1.c14ccccc1 | [
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CO4.C4CCN=C(O)N3.C13CCOC2(CCCC2)C1 | [
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OC(C[C@@H]36=[NH+]CCC5.c16cccc4c1.C4(F)(F)F.c13cnc2ccc(Cl)cn12.N15CCOCC1 | [
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C[Si](C)(C)C=CS3.C32.c12ccccc1 | [
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C[C@H]3C(O)=NN=C(O)C4.O32.c12ccccc1F.[C@@H]14CCS(=O)(=O)C1 | [
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C[C@@H]63.O68.c18cnc2c(c1)c5c7n24.S95.C9(C)(C)C.C7C(C)(C)C(=O)O.C4%10.c1%10ccc(Cl)cc1.c13ccc2ccccc2n1 | [
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CO4.C43=O.C153CCOC(C)(C)C1.N56.c16ccccc1 | [
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O=C2[C@H](O)C(=O)[C@H](O)CO.O21.[C@H]1(C(=O)O)[C@@H](O)[C@H](O)CO | [
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N=C(O)C1CCN4CC1.C4(O)=N3.c13cc([N+](=O)[O-])ccc1Cl | [
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C[C@@H]7C(O)=NCC4.O78.c18cccc(Br)c1.N54.C53=O.c13nc9no1.C69.n16cc(Cl)cn1 | [
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CO4.C4CCC(O)=NCCC2.O25.c15ccc3cc1.O3C | [
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O=C43.c13ccc2c(c1)OCC(O)=N2.N14CCC[C@@H]5C1.c15nc[nH]n1 | [
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CCC4.C14CCC(O)C3C1.C35.c15ccc(I)cc1 | [
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N#CN=C(N4S5.c14ccccc1Cl.C15CC(=O)N3C1=O.c13cc(Cl)ccc1Cl | [
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CC%11.O%114.c14cc5cc8c1%13.C95=O.N9%10.c1%10ccc(S7(=O)=O)cc1.N17CCC[C@@H](C)C1.O%128.C%12C.O6%13.C6C | [
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Cc1csc8n1.N38S(=O)O.C3C2.N624.C4C(=O)O.C56=O.O57.C7(C)(C)C | [
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CO3.C3CN=C(O)[C@@H]1CCCC[C@@H]14.c14nc2ccc6cc2[nH]1.C56=O.O5C | [
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CCCCCCCCC=7.C=7CCCCCCCCCCCCCC3=O.O32.[C@H]2(C1C4.O51.C5(=O)CCCCCCCCCCC.O64.C6(=O)CCCCCCCCCCCCCCCCCCCCC | [
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OC1=N[C@H]4CC1.c14nc5no1.C5N=C(O)c1ccccc1 | [
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Cn1nc4c5c1N=C(O)C3.C4(F)(F)F.c15ccc(Cl)cc1.c13ccccc1 | [
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CO4.c14cc5ccc17.[C@@H]5(C)N=C(O)[C@@H]1COc2ccccc21.O67.C6C(C)C | [
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1,
1,
2,
0,
2,
0,
0,
0
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CC1(C)CCN(N=C(O)N3CC1.S3(=O)(=O)c1ccc(Cl)cc1 | [
345.09139017999996,
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22,
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0,
0,
1,
1,
1,
0,
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1
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CCCC5.c15nc(O)c(S(=O)(=O)c2ccc6cc2)c(=O)n19.c16ccccc18.C78=O.N7(C)C.[C@@H]94CC.c14ccc(C#N)c(F)c1 | [
616.215569376,
0.2727272727272727,
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44,
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0,
0,
3,
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0,
0,
0
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CCCCCCCCCCCC4=O.O46.C62C(N=C(O)CCCCCCCCCCC)C5=O.c12ccccc1.O53.C3C | [
573.4393239880001,
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41,
26,
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Cc1cc(C)nc7n1.n17nc(C)c6c1C.C6C(O)=NC5.c15cccc9c1.O89.C8C%10.N1%10CCOCC1 | [
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1,
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3,
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CO4.C4C2.N25.c15ccccc13.C3N=C(O)C1(C)CC1(Cl)Cl | [
330.09018324,
0.5333333333333333,
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CO3.c13cc(C=NN2C(=O)CSC2=S)cc(Br)c1O | [
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1,
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C[C@@H](CN)N=C(O)CCC4.O43.c13ccc2c(c1)CCC(=O)N2.Cl | [
341.150619308,
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0,
1,
1,
1,
0,
1,
0,
0,
0
] |
CS2.C2CC3C(=O)O.N3C(O)=NC1CCNCC1 | [
275.130362532,
0.8181818181818182,
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1,
0,
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0,
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1
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CO4.C4CCCCN=C(O)c1cc3on1.c13ccco1 | [
278.126657056,
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20,
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0,
0,
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2,
0,
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0
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Cc1ccccc15.C65=O.N16CC[NH+]8CC1.[C@H]84C7=O.N17CCc2ccccc2C1.C14CCCC1 | [
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0,
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1,
2
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CC4C.O43.c13cccc5c1.C15(O)CCN(C)C(C)C1 | [
263.18852904,
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0,
1,
1,
1,
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1,
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1
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Cc1ccc6cc1.C46.n14nc(C)c(C=5c1C.C=5C7=O.N789.C8CO.C9%10.c1%10ccccc1 | [
403.225977168,
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30,
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CC6C.O68.c18ccc(C(O)=NC(C9C4cc1Cl.c14ccc7cc1.c17cnc5[nH]1.C5C(C)(C)C.N9(C)C(=N)O | [
539.266317756,
0.41379310344827586,
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38,
10,
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0,
0,
2,
1,
3,
0,
0,
0
] |
Cc1cccc7n1.C67.N16CCc2c(O)nc5nc2C1.N15CCCCC1 | [
339.20591042000007,
0.5263157894736842,
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25,
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1
] |
CC1CCN6CC1.C6C7=O.c17ccc(O)c2c1C[C@H]1C[C@H]3[C@H]5C(=O)C(C(=N)O)C(=O)[C@@]3(O)C(O)C1C2=O.N5(C)C | [
555.2580651439999,
0.6206896551724138,
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5,
11,
40,
5,
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4,
1,
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3
] |
CO5.c15cc(C=4cc([N+](=O)[O-])c1O.C=4(C#N)c1nc2cc(C)c(C)cc2[nH]1 | [
364.11715499199994,
0.15789473684210525,
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27,
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0,
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0,
0,
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CS3.C13=NC2=NC(O)=NC2N=N1 | [
183.02148078,
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1,
2,
7,
12,
0,
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0,
2,
2,
0,
0,
0,
0,
0,
0
] |
NC7.c17cnn6c1.C64.c14ccn5n1.C15CCCCC1 | [
259.179695672,
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19,
4,
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1,
0,
1,
0,
2,
2,
1,
0,
1
] |
CO3.C3CC(C)(N)C2.C12CCCCC1 | [
199.19361442,
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2,
1,
2,
14,
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0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
CC(O)=NC4C5=O.O56.[C@@H]67C.c17nc3no1.c13cccc(F)c1.C14CCCC1 | [
375.159434404,
0.47368421052631576,
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1,
3,
8,
27,
6,
0,
1,
0,
1,
1,
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1,
0,
1
] |
CS2.c12ccccc1N=C(O)C4.N34C.C35=O.c15cc(Cl)cc([N+](=O)[O-])c1 | [
393.055004672,
0.17647058823529413,
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1,
2,
9,
26,
6,
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0,
0,
2,
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2,
0,
0,
0
] |
Cn1cc8cn1.c18cc2cc(N=C(O)[C@H]3CC[C@H]6CC3)ncc2cn1.C76.N17CC(F)C1 | [
422.2230377040001,
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1,
1,
2,
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3,
1,
1,
2
] |
CC5.S52.C12CCCC16.N46.C43=O.c13cc(C#N)cn1C | [
277.124883228,
0.5714285714285714,
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5,
19,
4,
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1,
0,
1,
0,
1,
1,
1,
0,
1
] |
N#Cc1cccc6c1.O56.C5CC3.O34.c14ccccc1 | [
253.11027872,
0.1875,
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3,
19,
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0,
0,
0,
0,
2,
0,
2,
0,
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0
] |
CC3.[C@H]13[C@H]2CC[C@@H](C2)[C@@H]1N=C(O)C4.S45.c15nc2ccccc2c2nc(=O)c(C)nn12 | [
423.17289604000007,
0.5,
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1,
5,
8,
30,
5,
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2,
0,
2,
1,
2,
3,
2,
0,
2
] |
CO4.C4(=O)C5.c15cc6c7cc1S3(=O)=O.O6C.O7C.N32.c12ncc8cc1Cl.C8(F)(F)F | [
468.03696957200003,
0.29411764705882354,
8,
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13,
30,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCCCC6.c16ccc3cc1.N53.C54.c14ccc(Br)c(F)c1 | [
349.084139992,
0.3333333333333333,
1,
1,
2,
3,
21,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
O=C45.c15ccccc1.N14CC[NH+]3CC1.C13CCCCC1 | [
273.19613984009,
0.5882352941176471,
3,
1,
3,
3,
20,
2,
0,
1,
1,
2,
1,
0,
1,
1,
1,
2
] |
CN4.S4(=O)(=O)c1ccc8c3c1.O78.C75.C15CCS(=O)(=O)CC1.C63=O.O6C | [
391.075944012,
0.5333333333333333,
8,
1,
2,
10,
25,
6,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CCCCCCCC=7.C=7CCCCCCCC3=O.O36.C6(C2C1.O52.C5(=O)CCCCCCCCCCCCCCCCCCCCCCC.O1P(=O)(O)O4.C4C(N)C(=O)O | [
859.6302347100001,
0.8936170212765957,
11,
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0,
12,
59,
46,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
C=CC2.O2N=Cc1cc[n+]([O-])cc1.Cl | [
214.050905272,
0.1111111111111111,
4,
0,
1,
5,
14,
4,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CCCC4.n14c(=NC(=O)C=5c(C#N)cc2c(=O)n3cccc(C)c3nc21.C=5c1ccc(Cl)cc1 | [
471.14620262400007,
0.19230769230769232,
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0,
4,
8,
34,
5,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC%10C.O%10%11.C%11%12.c1%12ccc7cc1.C87=O.[NH2+]85.C56.c16ccc9cc1.C49.N14CCCC1 | [
367.23800465209,
0.43478260869565216,
4,
2,
3,
4,
27,
8,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
CC5C4=O.N43.c13ccc(Cl)cc1.N56C.C62.c12cnccn1 | [
304.10908884400004,
0.26666666666666666,
5,
1,
2,
6,
21,
5,
0,
0,
0,
0,
1,
1,
2,
0,
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0
] |
CCC8.N8C=9CCC.C1=9C(=O)C[C@@H]4[C@@H]5C1=O.C4[C@@H]3C.S32.C2C.C65=O.O67.C7C | [
397.22867959999996,
0.7619047619047619,
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1,
1,
6,
27,
11,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
CN8.c18cc5nc2c(C(O)=NC3CCC3)cnn12.N54.c14cccnc16.O67.C17COC1 | [
409.18623759600007,
0.4,
10,
3,
5,
10,
30,
7,
0,
1,
1,
2,
0,
3,
3,
1,
1,
2
] |
Cc1ccc8cc1.N678.C7CC#N.C65=O.c15csc4n1.c14ccc(F)c(F)c1 | [
383.09038954000005,
0.15,
4,
0,
3,
7,
27,
5,
0,
0,
0,
0,
2,
1,
3,
0,
0,
0
] |
CCC3(O)CC.[C@@H]13CCCC2C1CCC[C@H]2O | [
240.208930136,
1,
2,
2,
2,
2,
17,
3,
0,
2,
0,
2,
0,
0,
0,
2,
0,
2
] |
O=C57.c17ccc3cc1.c13ccccc1.N15CCN6CC1.C64.c14ccon1 | [
347.163376912,
0.23809523809523808,
5,
0,
4,
5,
26,
4,
0,
0,
1,
1,
2,
1,
3,
0,
1,
1
] |
C[C@H](O)C3.[C@H]13CCCN14.c14nc2c(c(O)nc(=O)n2C)n1C | [
307.164439532,
0.6428571428571429,
8,
2,
3,
8,
22,
3,
0,
0,
1,
1,
0,
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2,
0,
1,
1
] |
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