smiles stringlengths 12 104 | safe stringlengths 14 108 |
|---|---|
CC(C)(C)C1=CC=C(C=C1)N2CCOC(C2=O)CC3=C(C=CC=C3F)N4CCN(CC4)C | c14cccc(F)c16.C15OCCN8C1=O.CN1CCN4CC1.c18ccc7cc1.C7(C)(C)C.C56 |
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)N(C)CCC(C)O | c15c6cccc17.CC(O)CC4.N24C.C23=O.C6(C)C.C7(C)C.N35 |
CNCC1=NN=C(C=C1)OC2=C(C(=CC=C2)Cl)Cl | c14cccc(Cl)c1Cl.c16ccc3nn1.CN5.C56.O34 |
CCN(C1=C(C=C2CCCCC2=N1)C#N)C(C)C | c15nc2c(cc1C#N)CCCC2.N345.C4(C)C.CC3 |
CC1=CC(=CC=C1)CN2CCC(=CC2)C(=O)NC3=CC=CC(=C3)C | N15CC=C(C4=O)CC1.Cc1cccc7c1.c16cccc(C)c1.C57.N46 |
C1CC2=C(C1)SC(=C2)CNCC3=CC=C(O3)Cl | c17cc2c(s1)CCC2.Clc1ccc6o1.C46.N45.C57 |
C1=CC(=CC=C1C(C#N)NC(=O)C2=CC=C(C=C2)OC(F)F)F | c15ccc3cc1.c16ccc(F)cc1.N#CC46.O3C(F)F.C25=O.N24 |
CC(C1CCCCC1)NC2=C(C(=CC=C2)Br)COC | c16c4cccc1Br.C15CCCCC1.C35C.CO2.C26.N34 |
COC1=C(C=C(C(=C1)CN2CCC3(C2)CCNCC3)SC)OC | N16CCC2(CCNCC2)C1.c14cc7c8cc15.CO4.C67.S8C.O5C |
C1CC(=CC=C1)CC2=COC=C(O2)CCNCC3CC3 | C1=CCCC(CC2=COC=C(CC4)O2)=C1.C16CC1.N45.C56 |
CC1=CC=CC=C1CC(C)NC(C)CC2=CC=C(C=C2)F | Cc1ccccc14.c15ccc(F)cc1.C4C2C.C3(C)C5.N23 |
CC1C(=O)NC2=C(S1)C=CC(=C2)C(=O)NCCC3=CC(=CC=C3)Cl | CC1Sc2ccc6cc2NC1=O.c17cccc(Cl)c1.C46=O.C5C7.N45 |
COC1=CC=C(C=C1)C2=C(N3C=C(C=C(C3=N2)Cl)C(F)(F)F)CCN | c17nc2c(Cl)cc6cn2c15.c14ccc7cc1.C6(F)(F)F.C5CN.CO4 |
CC1=C(N=CC=C1)C(C)N2C=NC(=C2C)C3=CC=CC=C3 | Cc1cccnc14.n13cnc5c1C.c15ccccc1.C34C |
CC1=C(C=CC(=C1)C2=C(C(=NO2)C(F)(F)F)CN)F | Cc1cc5ccc1F.c15onc3c14.C3(F)(F)F.C4N |
CC1=CC2=CC(=C(C=C2N1)CC3CCCCN3)F | Cc1cc2cc(F)c5cc2[nH]1.C14CCCCN1.C45 |
CC1=CC(=C(C=C1)OCC(=O)C2=C(N(C(=C2)C)C3CC3)C)Br | Cc1ccc5c(Br)c1.c16cc(C)n7c1C.C4C6=O.C17CC1.O45 |
CC(C)C1=C(N=C(S1)N)C2=CC=C(C=C2)Br | c12sc(N)nc13.c13ccc(Br)cc1.CC2C |
CC1(CCC=CC1)C(=O)NC2=CC3=CC=CC=C3N=C2 | c15cnc2ccccc2c1.CC16CC=CCC1.C46=O.N45 |
CNC(C1=CC=CC2=C1OCC2)C3=CC(=CC(=C3)Br)F | c15cccc2c1OCC2.c14cc(F)cc(Br)c1.C345.CN3 |
CCC1=NC(=CS1)COC(=O)C2=CNC3=CC=CC=C32 | c16c[nH]c2ccccc12.c17nc8cs1.C46=O.CC7.C58.O45 |
CC1=C(N=C(S1)CC(C)OC)C2=CC=CC=C2Br | c14nc5c(C)s1.c15ccccc1Br.C3(C)C4.CO3 |
C1=CC(=CC(=C1)Br)CNC2=CC(=CC=C2)NC(=O)N | c15cccc6c1.c17cccc(Br)c1.NC3=O.N35.N46.C47 |
C1=CC(=CC=C1C(=O)N)NC(=O)C2=C(C=C(C=C2)Br)S | c16ccc(Br)cc1S.c15ccc4cc1.NC5=O.C36=O.N34 |
C1CNCCC1=C2C3=C(C(=O)C(C4=CC=CC=C42)O)SC=C3 | O=C1c2sccc2C=3c2ccccc2C1O.C1=3CCNCC1 |
CC(C1CCCC1)NC2=CC=C(C=C2)NC(=O)NC | c16ccc7cc1.C18CCCC1.C34=O.C58C.CN3.N46.N57 |
CC1=CC=C(C=C1)OC2CC=C(C=C2)OC3=CC=C(C=C3)C | O5C1=CCC4C=C1.Cc1ccc5cc1.c16ccc(C)cc1.O46 |
CCC(C)(C)C1CCC2=C(C1)C3=CC(=CC(=C3N2)C)C | C14CCc2[nH]c3c(C)cc(C)cc3c2C1.CCC4(C)C |
CC1=NN=C(N1CC(C)C)SCC(=O)NC2=C(C=C(C=C2)Br)F | c15ccc(Br)cc1F.Cc1nnc7n16.C4C3=O.C6C(C)C.S47.N35 |
CC(C)(C1CCC2(CC1)SCCCS2)O | C13CCC2(CC1)SCCCS2.CC3(C)O |
C1CC2=CC=CC=C2C1NC(=O)CN3C(=NNC3=S)C4=CC=CS4 | N3C1CCc2ccccc21.n14c5n[nH]c1=S.c15cccs1.O=C3C4 |
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(=C2)C3=COC=C3 | Cc1ccc(S4(=O)=O)cc1.N14C=C(c2ccoc2)CC1 |
C1=CC=C(C=C1)C(CS(=O)(=O)CC2=CC=C(C=C2)Cl)Cl | O=S(=O)(C2)CC3Cl.c12ccc(Cl)cc1.c13ccccc1 |
CC(C)C1=CC(=CC=C1)NC(=O)C2=CC3=C(C=C2)C=NN3 | c16ccc2cn[nH]c2c1.c17cccc5c1.CC7C.C46=O.N45 |
CC(C)(CN)CN(CC1CCCCC1)CC2=CC=CO2 | CC(C)(C2)CN.C16CCCCC1.c15ccco1.N234.C35.C46 |
C1=C(C(=CC(=C1F)Cl)Cl)C2=CSC(=O)N2CCCC(=O)O | c14cc(F)c(Cl)cc1Cl.n13c4csc1=O.O=C(O)CCC3 |
C1CC2=C(CC1=N)C=CC(=C2)OCC3=CC=C(C=C3)C(F)(F)F | N=C1CCc2cc5ccc2C1.c16ccc7cc1.C7(F)(F)F.O45.C46 |
CC1=CC=C(O1)CCNC(=O)C2CCCN(C2)C3CCN(CC3)CC4=CN=CC=C4 | C19CCCN8C1.C18CCN7CC1.Cc1ccc%10o1.c1%11cccnc1.C%10C6.C59=O.N56.C7%11 |
CCC(C)(C)C(C1=C(C=C(C=C1)OC)OC)NCC | c16ccc2cc13.C56C(C)(C)CC.CC4.N45.O2C.O3C |
CCCC(CCC)C(=O)NC1=C(C=C(C=C1)F)C#CCO | c13ccc(F)cc1C#CCO.CCCC(CCC)C2=O.N23 |
C1CCC(=CC1)CC(=O)NC2=CC(=C(C=C2)Br)C(=O)O | O=C2CC1=CCCCC1.c13ccc(Br)c4c1.C4(=O)O.N23 |
CC(CC1CCCCCN1)NC(C)C(C)(C)C | C14CCCCCN1.C3(C)C(C)(C)C.CC2C4.N23 |
C1=CC=C(C=C1)C=CCSCC2=CC=C(C=C2)C#N | N#Cc1ccc6cc1.C=5c1ccccc1.C4C=5.C36.S34 |
CCC(C)(C)C(=O)CCC1=CC(=C(C=C1)O)I | CCC(C)(C)C(=O)CC2.c12ccc(O)c(I)c1 |
CC1=CC=C(C=C1)C2=C(C(=O)NC(=C2)C3=CC=C(C=C3)OC)C#N | c15cc6c(C#N)c(=O)[nH]1.c14ccc5cc1.c16ccc(C)cc1.CO4 |
CC1=C(NC(=C1C(=O)C)C)C(=O)NCC(C2=CC=CC=C2Cl)N3CCOCC3 | c17c(C)[nH]c6c1C.c18ccccc1Cl.N15CCOCC1.C4C58.CC7=O.C36=O.N34 |
CC1=C(C=C(C=C1)C(=O)N2CCC(CC2)C(=O)C3=CC=C(C=C3)OC)C | c18ccc(C)c(C)c1.c15ccc7cc1.C16CCN4CC1.C67=O.C48=O.CO5 |
CC1=CC(=CC(=C1OC)C)C(C2=CC=CC=C2SC)O | c13c(C)cc4cc1C.c15ccccc16.C45O.CO3.S6C |
CCN(CC1=CC(=C(C=C1)F)F)C(=O)C(C)(C)C(C)(C)N | C2(=O)C(C)(C)C(C)(C)N.c15ccc(F)c(F)c1.N234.CC3.C45 |
CC1CCC(C1)(C2(CCC(CC2)C(C)C)CN)O | CC1CCC(O)(C23CCC4CC2)C1.C4(C)C.C3N |
CCOC1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)OCO3 | c19ccc2c(c1)OCO2.c17ccc8cc1.C45=O.CC6.O67.N48.N59 |
CC1(CCN(C(=O)O1)C2=CN=C(C=C2)C#CC3=CC=CC=C3)C | c14ccc(C#Cc2ccccc2)nc1.CC1(C)CCN4C(=O)O1 |
CCNC1=NC=C(C(=N1)NC2=C(C=C(C=C2)Cl)F)Br | c14ncc(Br)c5n1.c16ccc(Cl)cc1F.CC3.N34.N56 |
CC(C)C1=CN=C(S1)C2=NC=C(C=C2)F | c14ccc(F)cn1.c13cnc4s1.CC3C |
CC(C)C1=CC(=CC=C1)C(C(F)(F)F)O | c12cccc3c1.C3(O)C(F)(F)F.CC2C |
CCC=C1C2=C(C=C(C=C2F)F)N(C(=C1OC)C)C | C1=3C(OC)=C(C)N(C)c2cc(F)cc(F)c21.CCC=3 |
CC(=C)CC1(CCC(CC1)C2=CC=CC=C2)O | C13(O)CCC4CC1.c14ccccc1.C=C(C)C3 |
CC1=CC(=C2C=CC=C(C2=N1)OC)NC3=CC=CC=C3C(=O)O.Cl | c14cccc2c5cc(C)nc12.c16ccccc17.C7(=O)O.CO4.N56.Cl |
CCOC(=O)C1=CCC2(C3=CC=CC=C3S(=O)(=O)N2C1)C4=CC=C(C=C4)Cl | C4(=O)C1=CCC26c3ccccc3S(=O)(=O)N2C1.c16ccc(Cl)cc1.CC5.O45 |
CC1=COC(=N1)SC2=C(N3C=CSC3=N2)CNCC(C)C | c18nc2sccn2c16.Cc1coc7n1.C5C(C)C.S78.C46.N45 |
C1C(CN(C2=CC=CC=C21)CCOC3=CC(=CC=C3)Br)N | NC1Cc2ccccc2N5C1.c14cccc(Br)c1.C5C3.O34 |
CC1=CC(=C(C=C1)NC(=O)C(=O)NC2=CC=C(C=C2)F)C | Cc1ccc5c(C)c1.c16ccc(F)cc1.C3(=O)C4=O.N35.N46 |
CCC1=CC=C(O1)C2=NC(=C3C=C(SC3=N2)CN4C(CCCC4C)C)N | c18nc(N)c2cc7sc2n1.N15C(C)CCCC1C.c16ccc8o1.CC6.C57 |
CN1C=NN=C1SC2=NC(=CS2)C3=CC=CC=C3 | Cn1cnnc13.c14nc5cs1.c15ccccc1.S34 |
C1CNC2=C1C=CC(=C2)C3=C(C=CC(=C3F)Br)F | Fc1ccc(Br)c(F)c13.c13ccc2c(c1)NCC2 |
CCCC(=O)NC1CCN(CC1)C(=O)C(C)OC2=CC=C(C=C2)C(C)C | C17CCN4CC1.c16ccc8cc1.CCCC3=O.C4(=O)C5C.C8(C)C.N37.O56 |
CCC(CC#N)NCC1=CC=C(C=C1)OCC2=CC=CC=C2 | c17ccc4cc1.CCC5CC#N.c18ccccc1.N56.C67.O34.C38 |
CCC1(CN=C(SC1)NCC(C)C2CC2)CC | C145CN=C(N3)SC1.C3C6C.C16CC1.CC4.C5C |
CC(C1=CC=C(C=C1)Cl)N(C)C2=NC=CC(=C2)C(=O)OC | c16ccnc5c1.c17ccc(Cl)cc1.C36=O.N45C.C47C.CO3 |
C1CC(CC=C1)C(=O)NC2=CC=CC(=C2)C3=CC=NN3 | c14cccc6c1.C15CC=CCC1.c16ccn[nH]1.O=C35.N34 |
C1CN(C(C2=CC=CN21)C3=CC=CC=C3)CC(=O)NCCC4=CC=CS4 | N14CCn2cccc2C1c1ccccc1.c16cccs1.O=C3C4.C5C6.N35 |
CC1=CC(=C(C(=C1)N=NC2=CC=CN2C)OC)C | c12c(C)cc(C)cc1N=Nc1cccn1C.CO2 |
CC.CC1=C(C(=NC=C1)OC)C2=CC3=C(N2)C=C(C=C3)N(C)C(=O)C(F)F | c16cc2ccc5cc2[nH]1.c14nccc(C)c16.C3(=O)C(F)F.N35C.CO4.CC |
CCC(C)(C)C1=NN=C(S1)C(C2=CC=CC=C2)NCC | c16ccccc1.c14nnc5s1.C5(C)(C)CC.C346.CC2.N23 |
CC1=CC=C(C=C1)OCCCC(=O)NC2=CC=CC=C2Cl | Cc1ccc5cc1.c16ccccc1Cl.C4CCC3=O.O45.N36 |
CC1(CC(CCN1C2=CC(=CC=C2)Br)CCN)C | CC1(C)CC3CCN12.c12cccc(Br)c1.C3CN |
CC(C)CNCC1=C(C(=CC=C1)Cl)N2CCC(CC2)OC | c16c7cccc1Cl.C13CCN6CC1.C5C(C)C.CO3.C47.N45 |
COC1=C(C=C(C=C1)F)CSC2=NNC(=N2)CCC3CCCC3 | c13ccc(F)cc17.c18n[nH]c5n1.C16CCCC1.C5C6.CO3.C47.S48 |
COCCNC(=O)C1=C(C=CC(=C1)NC(=O)C2CCCCC2)N3CCCCC3 | c1%10cc7ccc18.C19CCCCC1.N18CCCCC1.C5C6.C3%10=O.C49=O.CO5.N36.N47 |
CC(C)(C(=O)NCCC1=CC(=CC2=C1OCOC2)F)OC3=CC=C(C=C3)Cl | c17cc(F)cc2c1OCOC2.c15ccc(Cl)cc1.CC4(C)C3=O.C6C7.O45.N36 |
CC1=CC(=C(C=C1)C(=S)N)OC(C)CC(C)C | Cc1ccc(C(N)=S)c3c1.C2(C)CC(C)C.O23 |
CCCNC(C1=C(C=CC(=C1)F)OC)C2=C(N=CS2)C | c16cc(F)ccc12.c15scnc1C.CCC3.C456.N34.O2C |
CC(C)CC1=C(C=CC(=C1)C(=O)O)OCC2=CC=CC=C2 | c15cc4ccc13.c16ccccc1.CC(C)C5.C4(=O)O.O23.C26 |
CN(C1=CN=CC=C1)C(=O)C2=CC3=CC=CC=C3C=C2N | c15cc2ccccc2cc1N.c14cccnc1.CN34.C35=O |
C1=CC(=CC(=C1)F)C2=CC(=C(N=C2)CCl)F | c14cnc3c(F)c1.Fc1cccc4c1.C3Cl |
CCCN1CCC(CC1)NCC2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F | N14CCC6CC1.c17ccc9cc1.c19ccc8cc1.C8(F)(F)F.CCC4.N56.C57 |
CCCCC(=O)N1C(CSC1CC)C(=O)NC2=CC=CC=C2F | N12C5CSC16.c14ccccc1F.CCCCC2=O.C35=O.C6C.N34 |
CC(C)(C)C1=CSC(=N1)C2=CSC(=C2)S(=O)(=O)NCC3CCCCC3 | c18csc(S5(=O)=O)c1.c16csc8n1.C17CCCCC1.CC6(C)C.N45.C47 |
CCCC1=CC(=CC=C1)C2=NC(=NC=C2)NC3=CN(N=C3)C | c16cccc7c1.c17ccnc4n1.c15cnn(C)c1.CCC6.N45 |
CC(C)C1CCN(CC1)CCC(C2=CC(=CC(=C2)F)F)O | c15cc(F)cc(F)c1.C14CCN3CC1.C3CC5O.CC4C |
CCOC(=O)C1=C(SC2=C1SC(=C2)Cl)Cl | c15c(Cl)sc2cc(Cl)sc12.C35=O.CC4.O34 |
C1=CC=C2C(=C1)C=CC=C2CSCC(=O)NC3=NC=CS3 | c17cccc2ccccc12.c16nccs1.O=C3C4.S45.C57.N36 |
C1=COC(=C1)CC2=CC=C(N2CC3=CC=C(C=C3)Cl)CO | c14ccc5n13.c17ccc(Cl)cc1.c16ccco1.OC4.C56.C37 |
CCCNC(C)(CCCN1CCCC1C(C)C)C#N | C3(C)(C#N)CCC4.N14CCCC15.CCC2.C5(C)C.N23 |
C1CC(OC1)CCC(=O)C2=NC3=CC=CC=C3C=C2Br | c13nc2ccccc2cc1Br.O=C3CC4.C14CCCO1 |
COC1=C(C=C(C=C1)C(=O)N2CCC3=CC=CC=C32)OC(F)F | N14CCc2ccccc21.c15ccc7cc16.O6C(F)F.C47=O.CO5 |
CC1=COC(=C1C(=O)N(CC2=CC=C(C=C2)Cl)C3CC3)CC(=O)O | Cc1coc6c15.c17ccc(Cl)cc1.C6C(=O)O.C25=O.N234.C14CC1.C37 |
CC1=C(C=CC(=C1)OC)NCC2=CC=CC=C2OC(C)C | c14ccc7c(C)c1.c18ccccc15.C3(C)C.CO4.N67.C68.O35 |
CC(CC1=NC2=CC=CC=C2S1)NC(=O)C3=NC=NC(=C3)C(F)F | c16nc2ccccc2s1.c15cc7ncn1.CC4C6.C35=O.C7(F)F.N34 |
COC1=CC=CC(=C1)C2=COC3(C2)CCCN(C3)C(=O)C4=CC=C(C=C4)F | c16cccc(C2=COC3(CCCN5C3)C2)c1.c17ccc(F)cc1.C57=O.CO6 |
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