input
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3.57k
| mc_labels
sequence |
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Cc1cc2c(O)c(F)c1O.C2(N)CC(=O)O | [
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CO7.C75=O.c15cn6nn1.[C@@H]16C[C@@H](C(O)=NC%10N4C1.c1%10ccc9cc1.O9C.C48.c18cccs1 | [
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NC5.c15cccc4c1.N14CCc2ccccc2C1=O | [
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CCCCCCCCCC(O)=N[C@@H](C3[C@@H]2O.N13CCOCC1.c12ccccc1.Cl | [
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NC(O)(CC2=O)C(=O)O.c12ccccc1O | [
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CCC4.N14C(O)=N[C@@H]8C(C6=O)=C1C.c18ccc5cc1.N75.C7(=O)[C@H](C)Cl.O63.C3C | [
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CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C3CCC12.C3(O)C(=O)O | [
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O=C73.O78.C86.c16noc5n1.c15ccsc1.c13ccc9cc1.C49.N14C(=O)CCC1=O | [
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O=C5C3.c13cccc4c1.N14CCCC1=O.N15CCN2C(=O)N=C(O)C2C1 | [
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CC3.O53.C54=O.c14c(C)nn2c(O)c(C)c(O)nc12 | [
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CN1CCC[C@@H]5C1.C65.N63.C34.c14ccc(Br)o1 | [
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CC(Br)C3.c13cc2ncn1.C2(C)C | [
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C=CCN=C(O)c1cc2c(=O)n3cc(C)ccc3nc2n5c1=N.C5CC6.O64.C4(C)C | [
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C=CC4.O43.c13cc(C(O)=NC2CC2)ccc1N | [
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CCCCC=1CC(=O)O.C=1(CCCC)C(=O)O | [
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CO6.c16cc3ccc1N=C(O)c1ccccc14.O35.c15ccc(O)cc1.C4(=O)O | [
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CC3.[C@]13(C)CN4c2ccc(F)cc2N1.C14CCNCC1 | [
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Cc1c(Cl)c4nn1C.c14nnc3n1C.S53.C5C(=O)O | [
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OC(=NC3C14CCCCC1.c13nccn15.C5(F)F.c14cccc(F)c1 | [
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CO4.c14cccc6c1.C16CN7CCN1C.C75=O.c15ccc(F)cc1 | [
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CO5.c15ccc6cc1.C76=O.N17CCSC12CCN4CC2.C4(=O)[C@H](C)Cl | [
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CCC=3.C=3CC=9.C=9CC=%11.C=%11CC=%13.C=%13CC=%12.C=%12CCCCCCCC5=O.O51.C1[C@@H]%10C2.O2P(=O)(O)O6.C6CN=C([O-])CCCCCCCCCC=4.C=4CCCCCC.O8%10.C8(=O)CCCCC=7.C=7CCCCCCCCC | [
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CC(C)(C)C2C(=N)O.N23.C3CC5.O56.C6C4.c14ccccc1 | [
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C[C@@H](N)C3=O.N13CCC2(CC1)OCCc1c2[nH]c2ccccc12.Cl | [
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CN=C(O)C1CCN3CC1.c13ccc(C#N)c(Br)c1F | [
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CN=C(O)O3.C35.c15ccc6cc1.N76.C7(=O)CN=C(O)C4C(C)C.N84C.C8(=O)CCCCC9.N19C(=O)C=CC1=O | [
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CC2.[C@@]132CCC=C[C@@H]1N.C3(=O)O | [
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CO6.C6C8.N834.C39.c19c5noc17.c15ccccc1.N17CCCC1.S4(=O)(=O)c1ccc(C)cc1 | [
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CC3C.N635.C64=O.c14ccnc2ccccc12.C15CCOCC1 | [
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CC[C@@H]7C.N67.C64=O.c14ccc3cc1.N3C(=S)N=C(O)C=5.C=5c1cccc([N+](=O)[O-])c1 | [
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Cc1cccc2c1.O32.C3CC(O)=NCCC(C)C | [
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CN5.C5C(O)C3.N13CCc2c4cccc2C1.c14ccccc1 | [
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C=[N+](C(C)(C)C)S(=O)(=O)c1cccc(N=c2[nH]c5[nH+]cc2C)c1.N56.c16cccc7c1.N17CCN8CC1.C8CO | [
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C=CC[n+]1nc(C)sc1C=4.C=4c1cc5cc2c13.O5C.O2C.O3C | [
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CC2.c12cccc(NNN)c1 | [
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CO4.c14ccc6cc1.O76.[C@H]17O[C@H]9[C@@H](O)[C@H](O)[C@@H]13.C9O.O83.[C@H]18O[C@H]5[C@@H](O)[C@H](O)[C@H]1O.C5O | [
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CCN=C(O)CN=C(O)N4.c14cc3nn1C.c13ccccc1C | [
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Cc1ccc(N=C(O)C4cc1F.S43.c13c(N)cccc1Cl | [
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OC1=NCCN5CC1.C54.c14cc(Cl)cc2cccnc12 | [
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Cc1cc(=NC6[nH]c5n1.c16ccn4n1.C14CCCC1.c15cccnc1 | [
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O=c1ccc(Br)cn14.C4C(O)=Nc1c3nc2ccccn12.c13ccccc1 | [
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CO3.c13ccc5cc1F.C5(=O)CCC6=O.N16CCNCC14.c14cccnc1 | [
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CC6.O65.c15ccc(C=NN=C(O)CCC(O)=Nc2ccccc2Cl)cc14.O34.C3C | [
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CC(C5C(C)(C)C.N54.C14C2CC3CC(C2)CC1C3 | [
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CC5(C)C.O65.C63=O.N13Cc2ccccc2-n2cccc2C12CC(=O)N4C(=O)C2.c14ccccc1 | [
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CC2.N21.C1C=[N+]=[N-] | [
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CC5.n15ncc3c(Cl)c1=O.N63.C64.c14cnn(C)c1C | [
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CC5C.O5P1(=O)OCC2OC4C(F)(Cl)C2O1.n14cc(F)c(O)nc1=O | [
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CC7.N17CCCCC15.c15cc(O)c2c(c16CC1CC3C4C(=O)C(C(=N)O)=C(O)C3(O)C(=O)C1=C2O.C6(F)(F)F.N4(C)C | [
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CN6C.[C@@H]65CN=C(O)N3.c13ccc4c(Cl)c1.n14cccn1.c15ccco1 | [
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CC7.c17ccnc6n1.N16CCN8CC1.C85=O.N15c2ccc(Cl)cc2OCC1C | [
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C#CCC4CC.N42.c12cnn3c(=O)c1Br.C3CC | [
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Cn1ncc(C2=CC=C(O3CC2)cc1=O.C3CCCl | [
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Cc1cccc(C(O)=[NH+][C@H]4C)c1[N+](=O)[O-].c14ccc5cc1.N15CCN(C)CC1 | [
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O[C@H](C6C3.O67.c17c(Cl)cccc1Cl.N13CC[NH+]4CC1.C45.c15ccccc1 | [
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CC6.N562.C2C.C5(=O)CC3.N34.C14CCS(=O)(=O)C1 | [
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O=C76.O73.C39.C19CO1.c16ccc%10c5c1.C8%10=O.O84.C4%11.C1%11CO1.C5(=O)CC%12.C1%12CO1 | [
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Cc1ccc5nn1.N15CCCC16.C46.O74.C7(=O)CC1OCCc2ccccc21 | [
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CC1Cc2cc7ccc2N16.C87=O.O89.C9%10.c1%10cccc(S5(=O)=O)c1.N15CCOCC1.S6(C)(=O)=O | [
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Cn1nccc14.C4N=c1cc(N)nc3[nH]1.C13CC1 | [
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CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C25.c15cc(Br)ccc13.O63.C64.c14ccccc1Cl | [
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CO6.c16ccc2c(c1)C=C(S4(=O)=O)CC2.N45.c15ccc2[nH]c(C)cc2c1 | [
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CC(C)(C)CC4(C)C.N42.C23.c13cccc(N)c1 | [
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O=C5O.C153CC2CC2C1.C3C4.c14ccc([N+](=O)[O-])cc1 | [
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CC[C@@H](C)[C@H](N)C2.N12CCOCC1(C)C | [
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1
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CCN=C(O)N1CCC(N=C(O)c2ccccc23C1.n13cnnn1 | [
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CO5.C53=O.C13CCN(C(O)=NC2CCN(C)C24CC1.c14ccc(Cl)cc1 | [
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Cc1ccc6cc1.[C@H]16C2=C(C[C@H]5CC2=O)N=C2N=CNN21.c15ccccc1 | [
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CN=C(N4N1CCN2CC1.C43.c13ccccc1C.C2(C)C(F)(F)F.I | [
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CC1(C)O[C@H]2O[C@H]([C@@H]3[C@H]([N+](=O)O)[C@@H]7ON3C5[C@@H]9[C@H]2O1.c17ccccc1.c15ccccc1.O89.C86.c16ccccc1 | [
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CO8.c18ccc9cc14.[C@@H]19C[C@@H](C(O)=NCC6CN7C1.c16ccccc1.C75=O.C15CC1.O4C | [
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C[C@@H]3C4.[NH2+]64.C6(=O)C7=O.N75.c15cc(Cl)c(Cl)cc1Cl.N13CCOCC1 | [
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Cc1cc4oc1C.C54=O.N53.C13CCC(O)CC1 | [
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CC1(C)CC=C(c2cc7ccc2N)CC1.[C@H]17C[C@@]25CC[C@@]6(C1)O2.C85.O8[Si](C)(C)C(C)(C)C.C96.O9[Si](C)(C)C(C)(C)C | [
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CC(C)C4.C41C(O)=NC3C(O)=N2.N1=C(O)C(N)CCC(=O)O.C3CCCN.C2(CO)C(=O)O | [
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Cc1nc2c(cnn23cc1C(O)=NCC4=O.C3(C)C.N4(C)C | [
303.16952491200004,
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0
] |
CO4.c14ccc(N=C(O)c2ccccc2)c2c1CCN23.c13ncccn1 | [
346.14297581600005,
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CS(=O)(=O)CCCCCN=C(O)N3.C34.c14ccccc12.O52.C15CCCC1 | [
382.19262843999996,
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1
] |
CC=8N.C=8(C#N)C(=O)C7.O67.C65=O.c15ccccc13.O23.C24.c14c(C)noc1C | [
369.132470708,
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1,
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0,
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CCC6.N63.C354.c15cn(C)nc1C.c14cccc2ccsc12 | [
299.145618672,
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OC1CCNCC12.C12COCC1O | [
187.120843404,
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0,
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O=C63.N67.C74.c14ccc(F)c5c1.C5O.c13nccc2ccccc12 | [
310.11175594,
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] |
Cc1nn(C)c(C)c13.C3(=O)C=4.C=4c1ccc2cc1.O52.C5(C)C | [
298.168127944,
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0,
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0
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CC(C)C5.c15nnc2sc4nn12.c14ccccc1S | [
290.06598844800004,
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CC%10.O9%10.C98=O.C18%12CC1C(O)=NC(C(O)=NO)C(C)C.C%127.c17ccc6cc1.O56.C5%11.c1%11cc(C)nc2ccccc12 | [
533.2525858399999,
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0,
1,
2,
1,
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1
] |
CO2.c12ccccc13.O73.C7(C)C5.N5C(=NCC4N8.c14cccs1.C8C6=O.N6(C)C.I | [
546.116159852,
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0
] |
CCN=C(N3N4.C3C(CC)(CC)CCO.C45.C158CCOCC1.c18ccc7cc1.O67.C6C | [
433.33044223599995,
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31,
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1,
1,
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1
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O=C5C4.c14ccc8cc1.c18ccccc1.N15C[C@H]3C[C@H]1C(O)=N[C@@H]1CCc2ccccc21.O73.C7CC6.c16ccccc1 | [
558.2882430760001,
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4,
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4,
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1
] |
CCN=C(N6N5.C64.C14CN(C)CCN1C.C15CCN3CC1.c13ccc(C)cn1 | [
387.311044184,
0.7142857142857143,
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3,
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28,
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2,
2,
0,
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2
] |
CO.C[N+](C)(C)C.O.O=C7%12.N76.C6C4.O45.C5C%10.N9%10.C9%13=O.c1%13cccc(O)[n+]1[O-].c1%12cccc(O)[n+]1[O-].[O-]C(=NCC8c1cccc([O-])[n+]1[O-].O8%11.C%11CN=C([O-])c1cccc([O-])[n+]1[O-].[Sm+3] | [
1028.2572839199997,
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26,
63,
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CC9.[N+]956S(=O)(=O)O8.C5C.C6C.C8C7=O.[C@@]127OC(C)(C)O[C@@H]1CC1C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C | [
616.2750212280899,
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Cc1ccc6cc1.C76=O.N17CCC4CC1.N4S(=O)(=O)N1CCC[C@@H]5C1.C5(=O)O | [
409.167141964,
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28,
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0,
2,
2
] |
CC12CCOCC1.C2N=C(O)CCC(CCN)C(C)(C)C | [
298.262028328,
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21,
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1,
1
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CS5.c15nc(C(O)=Nc2n[nH]c4c2C)c2ccccn12.c14ccc(C)o1 | [
367.110295784,
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26,
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4,
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0
] |
CN1CCN5CC1.C5C(O)C4.n14c2ccc(Cl)cc2c2cc(Cl)ccc21 | [
391.121817716,
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1,
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6,
26,
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2,
1,
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0,
1,
1
] |
C[C@@H]1CN6C[C@@H](C)N1.C64=O.c14ccc5cc1.O35.C3C(=N)O | [
291.158291532,
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21,
4,
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0,
1,
1,
1,
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1,
0,
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1
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CCC[C@H](C[C@H](O)[C@H](CC(C)C)N=C(O)[C@H](C3N=C(O)O4C(O)=N[C@H](C(O)=NCC)C(C)C.S3C.[C@H]14CO[C@H]2OCCC21 | [
630.366235688,
0.8666666666666667,
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43,
18,
0,
0,
2,
2,
0,
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0,
0,
2,
2
] |
Cc1cc3ccc1F.[C@H]3(O)C4.N14C[C@@H](C)C[C@H](C)C1 | [
265.184192608,
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2,
3,
19,
3,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC2C5=O.O23.c13cccc(Br)c1.N54C.C4C6=O.N6(C)C | [
342.057904568,
0.42857142857142855,
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0,
1,
6,
20,
5,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CC1CCC4CC1.n14nnnc15.S75.C7CCC6=O.N63C.C13CCCCC1 | [
379.24058167600003,
0.8947368421052632,
6,
0,
3,
7,
26,
7,
0,
2,
0,
2,
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2
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