input
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3.57k
| mc_labels
sequence |
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C[C@H]1CCCN4C1.[C@H]4(C)C(O)=[NH+]C[C@H]3C.c13ccccc1 | [
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CCCCCCCCCCCCCC5=O.O59.[C@@H]9(CCCCCCCCCCC)CC(O)=N[C@H]1C(O)[C@H]6C4O[C@H]12.O6P(=O)(O)O.C4O.O32.C37.C17O[C@H](O)[C@@H](N=C(O)C[C@H](O)CCCCCCCCCCC)C%10[C@@H]1O.O8%10.C8(=O)C[C@H](O)CCCCCCCCCCC | [
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C1CCCCC(C2CCCC(C3CCCC4CCC43)C2)CCC(C2CCCC2)CCCC6CCC1.C65.C15CCC1 | [
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CC24.N2C(O)=NCC3=O.N13CCCC1.C14CCCCC1 | [
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FC(F)(F)O6.c16cc2nc(C=5[nH]c2cc1Cl.C=5c1cc2c(cc1Br)OCO2 | [
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CC[C@H]3N=C(O)C4.O45.c15cccc2c1.C2(F)(F)F.c13ccc6c(C)c1.O6C | [
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CCCC4.O46.C162CCC5CC1.C72.N73.C3(C)(C)C.C5C | [
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Cc1cc5ccc14.C65=O.N63.C13CCCCC1C.N74.C7(=O)C8.N18CCC(C(O)=NCCC(O)=Nc2ccc(F)c(Cl)c2)CC1 | [
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C[C@@H](C=5[C@]1(O)C(O)=Nc2ccc(N3C(=O)COc4ccccc43)cc21.C=5CC6=O.N16Cc2ccccc2C[C@H]17.C7O | [
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CCC3.N32.C2(C)(CO)CCC4.N14CCC(C)CC1C | [
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CC6C.N67C.C78.c18cccc5c1.C5[NH+]=C(O)c1cnc4s1.c14cnn(C)c1 | [
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O=C1c2cccc7c2C(=O)N18.N17CCN5CC1.C15CCCC1.C86.[C@@H]16CCCO1 | [
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O=C5C4.C124CC3CC(CC(C3)C1)C2.N15CCC6C1.n16nccn1 | [
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C=CC(O)=NC1=CC=CC6C1.c16cc4cc9n1.C84.N18CCN7CC1.C7(C)=O.N95.c15ncc(C)s1 | [
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CC5=O.N543.c13ccc(F)cc1.c14nc6cs1.C76.N78C.C89.c19c(C)noc1C | [
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CC%11(C)C.O7%11.C7%10=O.N1%10C9SC[C@H]18.c19cccnc1.C8%12=O.c1%12c[nH]c2c4cccc12.O54.C56.c16ccccc1 | [
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CO3.c13cc2ccc14.C2(C)C.C4N=C(O)C(O)CN | [
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O=C43.c13csc5n1.c15cccc(Cl)c1.N14C[C@@H]2CC[C@@H](O)[C@@H]2C1 | [
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Cn1ncnc13.C3(O)C2.c12cccc(Cl)c1F | [
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CC3.O53.C56=O.C16CNCC12CCCC4C2.C4(F)(F)F | [
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CO7.C76=O.[C@@]126C[C@H]3C[C@H]5[C@@H]1N(CCc1c2[nH]c2ccccc12)C3.C5C9.O9%10.C%108.c18ccccc1 | [
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CO4.c14cccc5c1.C65=O.N16CCC7CC1.N17CC(C)OC(C)C1 | [
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CO4.C14CCN3CC1.c13ncnc(O)c1Br | [
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Cc1nn(C)c2nc4cc8c12.C14CC1.C68=O.N67C.C75.c15ccc(O)cc1 | [
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O=C4C3.[C@@H]13CCCCO1.N14CC2(CCCC2)C1 | [
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OC3=N4.[C@@H]14C[C@@H]2CN[C@H]1C2.c13ccn2ccnc2c1 | [
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COC1=N[C@@H]([13CH3])C(=O)O[C@@]14C.C4(C)(C)C | [
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OC4=C1C=CC=CN1O.N4=C1N=NC3=N1.c13ccccc1Cl | [
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CC1(O)CCCN5C1.C15CCN4C1=O.c14cccc([N+](=O)[O-])c1 | [
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Cc1nc3n[nH]1.S43.C4C(O)=Nc1cccc(C)c1F | [
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CC7.O78.c18ccc5cc1.c15csc2ncnc9c12.N96.c16ccc(C)cc1.Cl | [
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CN1CCN9CC1.C9(=O)C%12.O%128.C18CCC2CCN%11C2C1.C%11(=O)C7.C17CCC%10CC1.c1%10nnc(O)c2ccccc12 | [
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O=C4O.O42.c12ncccc13.C3CCCC5.C15CCCCC1 | [
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Cc1ccc4cc1.S54.C5CN=C(O)c1ccc(C)c(S6(=O)=O)c1.N67.c17ccc(C)c(C)c1 | [
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CN57.C56.c16ccccc1.C173CCC1.C83.N84.C49.c19ccccc1 | [
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CCCCCCCCCCCCCCS3(=O)=O.N63.C68CC(=O)[O-].N87.S7(=O)(=O)CCCCCCCCCCCCCC.CCCCCCCCCCCCCCS%10(=O)=O.N9%10.C94CC(=O)[O-].N45.S5(=O)(=O)CCCCCCCCCCCCCC.[Ba+2] | [
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CC3C.C3CN=C2O.C2C(O)=N4.c14cc(Cl)cc(Cl)c1 | [
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Cn1c(=O)ccn4c1=O.C4C5=O.N15CCC[C@H](C(O)=NC2CCCCC2)C1 | [
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CCCCN=C(O)N=C(O)C3C.N13CCCN5CC1.c15ccc4cc1.O4C | [
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NCC3.N536.C6CN.C5(=O)C[C@H](N)C(O)=N[C@@H](CC4C(O)=Nc1ccc2ccccc2n1.c14ccccc1 | [
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C[C@H]1Cn2c(c8c(=O)n9c2=O)N1.N78.C76.C16CCCCC1.C95.c15cccc2ccccc12 | [
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CO6.c16cccc7c1.O78.c18ccc(S5(=O)=O)cc1[N+](=O)[O-].N54.c14ccccc1 | [
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C=CC6.n16c4nnc13.S54.[C@H]57C.c17nc(C)no1.c13ccccc1 | [
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Cc1onc9c16.C9(=O)O.C76.O78.c18cccc5c1.[C@@H]15CC(=O)c2ccc3c(c2O1)CCCC3 | [
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C=CC1(C=C)C=C.O1C(O)=N[C@H](CC(=O)O)C(=O)O | [
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CC4=O.O43.c13c(C)ccc2c1NC(S(=O)O)C1CC(C=5=CN1C2=O.C=5C(=N)[O-].[Na+] | [
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Cn1nnc6n1.c16ccc4cc1.C54.n15ccc(=[Br+])cc1 | [
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CO4.C4C(O)C2.N25.C53C.c13nc(C)sc1C | [
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CCC8.N83.[C@]13(O)C5C(F)CCN14.O57.c17ccc(O)cc1.c14ccc9cc1.C69.C16SC(=O)N=C1O | [
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Cc1cc(C)n5n1.C5[C@@H](C)C4.N4C(O)=[NH+]CCC3.N13CCCCCC1 | [
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CO4.c14ccc3cc1Br.C3(=O)N=c1[nH][nH]cc1C(=N)S | [
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Cn1ncnc14.C4N=C(O)C3.c13coc5n1.c15ccc(F)cc1 | [
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[N-]=[N+]=Nc1ccc(F)cc12.O32.C13CCOCC1 | [
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O=C3C2.S24.c14cccc[n+]1[O-].N13CCCCCC1 | [
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Cc1ccc4cc1C.N14CCN=C(O)C13.C3CO | [
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CC1(C)C(O)=NCCN14.C4(=O)C=5.C=5c1ccc3cc1.N13CCOCC1 | [
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CC1CCC(C2CCC6CC2)CC1.O65.C15CCC7CC1.C17OCC(C)CO1.[C-]#[O+] | [
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CC2.c12ccc(N)c(=IC)[n-]1 | [
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CS1.C1[C@@H](N)[C@](N)(C(=O)O)[C@H](CCC(C)C)C(=O)O | [
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CO%11.c1%11cc6cc5c1C.C6C3(C)C.N37.C7C(O)C8.O8%10.C%109C.c19ccccc14.c14ccc%12c(C)c1.C%12(=O)O.O5C | [
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CC5C.n15c%11nc2c9ncnc21.c1%11ccc6cc1.C6(N)=O.N9%10.C1%10CCN7CC1.C78.c18ccccc1 | [
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CN83.C3C6=O.N67.c17ccc4cc1.O94.C95.c15nccn1C.C8%10=O.c1%10cccs1 | [
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CC3.O32.c12cc(Cl)ccc14.c14cnc(O)nc1 | [
250.050905272,
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CC4.N14C2=NC=NC(=O)C2=N[C@@H]15.S35.C3C(O)=Nc1ccc(Br)cc1F | [
424.995735976,
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CO6.c16cc5cc8c19.N54.c14cc2c(cc17C(O)=NC2=O.N7%10.c1%10ccccc1.O8C.O9C | [
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CC7.N673.C38.c18ccccc14.N24.C2C5=O.N15CC(C)CC(C)C1.C6(C)=O | [
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1,
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0,
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1
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CC2.C12CCC(C)N13.S3(=O)(=O)c1c(C)ccc(N)c1C | [
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1,
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1
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CN=C(O)N4[C@H]1CC(C)(C)Oc2ccc(C(O)=NC6cc21.C4CC5.O5C.c16ccccc1F | [
457.237684724,
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CN3.C34.c14cccc8c1.S28.C2C(O)C5.O56.C6C7.O7C | [
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0,
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0
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CC1(C)SCC(C#N)N13.C3(O)=N2.c12ccccc1 | [
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O=C65.c15ccsc1.N16CCCN(C(O)=NC2C3Cc4ccccc4C32)CC1 | [
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2
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CCC6.O68.c18ccc%10cc19.[C@H]1%10C=4C(=O)C(=O)N17.C=4(O)c1ccccc1.C7C5.N15CCOCC1.O9C | [
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CC.CCC(O)=Nc1ccc(C(O)=NC(C=O)C(C)(C)C)cc1Cl.CN4C.C14CCCC1.C[C@@H]3O.N32.[C@@H]2(C=O)CC(=O)O | [
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Brc1cccc3c1.O43.C4C5.N15CCCCCCC1 | [
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CCC5.N15CCC(N=c2[nH][nH]c4c2C2=CC=NCC2)CC1.c14ccc(Cl)cc1 | [
397.203323576,
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CCC4.N42.C23C5.c15sccc1Br.c13cc(F)c(F)c(F)c1 | [
377.00606724000005,
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CC7.O57.C54=O.c14nn9cc16.c19ccccc1.C86.N18CCC3CC1.C3(F)(F)F | [
381.16641160399996,
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CCS(=O)(=O)c1ccccc19.[C@H]19[C@@H]3CCN15.C3(=O)O.C5(=O)[C@H]86.N84.c14ccc2c(N)nccc2c1.c16ccc(F)c7c1.O7C | [
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0,
1,
1
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C4.C14CCCC2CC(C5C1)C73C286.C5.C3.C7.C6.C8 | [
236.25040102399998,
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17,
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2
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CC6.n16nc(C(O)=NC7c(Cl)c13.C17(O)CCC(S(C)(=O)=O)CC1.c13ccc4cc15.C4(C)(O)CCC(F)(F)F.O5C(F)F | [
645.169875556,
0.6153846153846154,
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42,
11,
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1,
0,
1,
1,
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1,
0,
1
] |
OC4.C14C2C3CC(C12)C1(C3)OCCO1 | [
196.109944372,
1,
3,
1,
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14,
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3,
1,
4,
0,
0,
0,
3,
1,
4
] |
CCC4.O46.C671C3(C)C8.O72.C2C.O1O5.C5(C)C.O8C.O3N=[N+]=[N-] | [
321.1899855840001,
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22,
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CC2.O42.C4(=O)[C@]5(N=C(O)c1cccnc1)C(F)(F)F.N53.c13ccccc1F | [
385.10495422,
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2,
0,
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0
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CCCCC2=O.N21C.C1(CO)C(C)C | [
201.172878976,
0.9090909090909091,
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14,
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0,
0
] |
CC(C)C(C#N)C3.N32.C2C4.c14ccccc1 | [
216.16264864,
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0,
1,
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1,
0,
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] |
Cn1ncc5c12.C5(=O)O.C32.N34.C14CCS(=O)CC1 | [
271.099062404,
0.6363636363636364,
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18,
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1,
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1
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CN57.C74.C14CCCC1.C5(=O)C(O)=Nc1cc8nn16.C83.C13CC1.c16ccccc1 | [
380.22122613600004,
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28,
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2,
0,
2,
1,
1,
2,
2,
0,
2
] |
CC4CC5.C15CC1.N42.C12CCCC3C1.C3(F)(F)F | [
263.186084428,
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1,
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18,
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2,
0,
2,
0,
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2
] |
Cc1c4sc2ncn7c(=O)c12.C64=O.N65.c15cc8cc([N+](=O)[O-])c1.O89.c19ccccc1.C7%10.c1%10ccccc1F | [
530.106018928,
0.07407407407407407,
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3,
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0
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OCC6.C16CCN9CC1.C9C7.O78.c18ccc5cc1.C5C1c2ccc(O)cc2CCI1c1ccc(F)cc1 | [
617.180220264,
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37,
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3,
0,
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1
] |
CC5.O57.c17ccc2cc16.C2(C)=O.C86.N83.C39C.c19ccccc14.n14cccn1 | [
363.1946770400001,
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0,
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CC(O)CCC3.N32.C12CC(C)(C)CC1C | [
213.209264484,
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1,
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1
] |
C#CC4.N425.C2CC(CN)CC(C)C.C53.C13CC1 | [
236.22524889599998,
0.8666666666666667,
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17,
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0,
1,
0,
1,
0,
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1
] |
CC6=O.O65.[C@@H]15C=C2OC(=O)C[C@H]3[C@@H]4CC[C@H]7[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1.C7(C)CCCC(C)C | [
458.339609952,
0.8620689655172413,
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33,
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3,
1,
4,
0,
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3
] |
CC(=O)C=6.C=6C12OC1(C)CC3C(O)C2(C)C.O53.C15OC4C(O)C(O)C1O.C4O | [
402.1889825399999,
0.8421052631578947,
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5,
3,
9,
28,
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3,
0,
0,
0,
1,
2,
3
] |
CO6.c16ccc4cc18.C4C9.N19CN=C(S5NC1.C57.c17ccc(Br)cc1.O8C | [
449.077260108,
0.35,
5,
1,
3,
7,
27,
7,
0,
0,
1,
1,
2,
0,
2,
0,
0,
0
] |
NNC2=O.c12ccc([N+](=O)[O-])s1 | [
187.00516202,
0,
6,
3,
1,
7,
12,
2,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
CN%11.C%11(C)(C)CC=7.C=7C8=O.N85C.[C@@H]5(C%12C%10=O.c1%12ccc4cc1.c14ccccc1.N%103C.[C@@H]3(C6C(O)=NCC9.c16ccc(F)c(F)c1.c19ccccc1 | [
694.369447836,
0.30952380952380953,
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2,
4,
9,
51,
16,
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0,
0,
0,
4,
0,
4,
0,
0,
0
] |
CCC4.N435.C3C(=O)O.C5C1=NC(=O)C2C(=N1)SC(C)=C2C | [
309.11471246800005,
0.5714285714285714,
6,
1,
2,
7,
21,
6,
0,
0,
2,
2,
0,
0,
0,
0,
0,
0
] |
CC4=O.c14cccc7c1.N57.c15cnnc6n1.N16CCCCCC1 | [
311.17461029200007,
0.4117647058823529,
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6,
23,
4,
0,
0,
1,
1,
1,
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1
] |
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