smiles
stringlengths 9
104
| safe
stringlengths 10
108
|
|---|---|
CC(=O)NCC1=NC=CC(=C1)C2CCCN2 | c15cc6ccn1.C16CCCN1.CC3=O.N34.C45 |
CC(C)C1=CC=C2C(=CC=C2S(=O)(=O)O)C=C1 | c13ccc2ccc(S(=O)(=O)O)c-2cc1.CC3C |
COC1=CC=CC=C1N=C2NC(=O)C(=CC3=CC(=C(C(=C3)OC)OC)OC)S2 | c13ccccc1N=C1NC(=O)C=7S1.C=7c1cc4c5c6c1.CO3.O4C.O5C.O6C |
C1=CN=CC(=C1C2=NC(=CS2)C=O)F | O=Cc1csc3n1.c13ccncc1F |
CC(C)C(CO)C1CCCS1 | CC(C)C2CO.C12CCCS1 |
CN1C=CC(=N1)CN2CCNC(C2)C3=CC=CC=C3 | N14CCNC6C1.Cn1ccc5n1.c16ccccc1.C45 |
CC1=CC=C(C=C1)C2=C(C=NN2)C3NC4=CC=CC=C4C(=O)N3CC#C | N13C(=O)c2ccccc2NC14.c15ccc(C)cc1.c14cn[nH]c15.C#CC3 |
CN(CC(=O)OC)S(=O)(=O)C1=CC=CC=C1CO | S4(=O)(=O)c1ccccc15.C2(=O)C3.N34C.CO2.C5O |
C1CCCN(CC1)C(=O)C2=C(C=CC(=C2F)N)F | Nc1ccc(F)c4c1F.N13CCCCCC1.C34=O |
CC1C2CC(C(C1OCC3=CC=CC=C3)(O2)C)(OC)OC | C145CC2OC1(C)C6C2C.c17ccccc1.CO4.O5C.O36.C37 |
CCCNC1=CC=C(C=C1)S(=O)(=O)NCC2(CC2)C(C)C | c16ccc(S5(=O)=O)cc1.C178CC1.CCC3.C8(C)C.N36.N45.C47 |
CCOC1=NC2=C(O1)C=CC(=C2)SC | c14nc2cc5ccc2o1.CC3.O34.S5C |
CC1=C(C=C(C=C1)F)CCC2CCCNC2 | Cc1ccc(F)cc13.C12CCCNC1.C3C2 |
CCC(CC)C(C)NC(=O)C1=NC=CC(=C1)NC | CCC(CC)C3C.c15cc4ccn1.C25=O.N23.N4C |
CC(=O)COC1=CC(=C(C(=C1)F)N2CCN(CC2)C(=O)OC(C)(C)C)F | c17cc(F)c8c(F)c1.N18CCN4CC1.CC(=O)C5.C6(C)(C)C.C34=O.O57.O36 |
CC1=C(OC(=N1)CNC(=O)C2=CC(=C(C(=C2)OC)Br)OC)C | c14cc7cc5c1Br.c18nc(C)c(C)o1.C37=O.CO4.N36.C68.O5C |
CC1CCC2(CC1)C(=O)N(C(=O)N2)NC(=O)C3=C(N(N=C3)C4=CC=C(C=C4)F)C | C4(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O.Cc1c4cnn15.c15ccc(F)cc1 |
COC1=C(C=CC=C1C2CCC2C#N)C3=NC4=CC=CC=C4O3 | c15nc2ccccc2o1.c14c5cccc16.C16CCC1C#N.CO4 |
CC1=C(SC(=C1C(=O)OC)NC(=O)CN2CCCN(CC2)C3=NC=CS3)C | c19c7sc(C)c1C.N16CCCN8CC1.c18nccs1.C5(=O)C6.C49=O.CO4.N57 |
CN(C)C1=CC(=O)N(N=C1)CCNCCC2=CC=CS2 | c15cnn6c(=O)c1.c17cccs1.CN5C.C6C3.C4C7.N34 |
CC(C(=O)N1CCCC1)NC2CCOC3(C2)CCOC3 | C15CCOC2(CCOC2)C1.CC4C3=O.N13CCCC1.N45 |
CCCCCCCC(C1=CC=NN1C2=CC=CC=C2)O | CCCCCCCC2O.c12ccnn13.c13ccccc1 |
CC(C)CSC1=NN=C(N1C)CNC(=O)CSC2=CC=CC=N2 | c18nnc7n1C.c19ccccn1.CC(C)C5.C3(=O)C6.S58.C47.N34.S69 |
CC(C)(C)C1=CC=CC=C1NC(=O)C2=CC(=CC=C2)S(=O)(=O)C | c14cccc(S(C)(=O)=O)c1.c15ccccc13.CC5(C)C.C24=O.N23 |
C1CC2(C1OCC(=O)N)CCN(CC2)C(=O)C3=NC=CC4=CC=CC=C43 | C16CCC12CCN4CC2.c17nccc2ccccc12.NC(=O)C5.C47=O.O56 |
CC(CNC1=C(C=CC(=C1)F)N)C2=NC=CS2 | c13cc(F)ccc1N.c14nccs1.CC4C2.N23 |
CCCNC1=C(C(=NC=N1)NC2=CC=C(C=C2)Cl)C(C)C | c14ncnc5c17.c16ccc(Cl)cc1.CCC3.C7(C)C.N34.N56 |
C1=CC(=CC=C1C2=C(C=C(C=C2)C=O)F)Cl | O=Cc1ccc3c(F)c1.c13ccc(Cl)cc1 |
CCCOC1=C(C=C(C=C1)C(=O)N2CCNCC2C)OCC.Cl | c16ccc8cc17.N13CCNCC1C.CCC4.C38=O.O46.O57.C5C.Cl |
CC1=NC(=CN=C1C2=C(C(=CC=C2)Cl)Cl)N3CCC4(CCCC4N)CC3 | N14CCC2(CCCC2N)CC1.Cc1nc4cnc15.c15cccc(Cl)c1Cl |
CCCCN(C1=CC=CC=C1C)C2=CN=CS2 | c14ccccc1C.c13cncs1.CCCC2.N234 |
CCC1CN(CCS1)C2=NC=C(C=C2C)CC(CC)N | c15cnc3c(C)c1.N13CCSC4C1.CCC(N)C5.C4C |
C1CC1N2C3=C(C(=CC=C3)F)NC2=S | Fc1cccc2c1[nH]c(=S)n23.C13CC1 |
COC1=CC=CC=C1C(CO)COC2=CN=CC=C2 | c13ccccc15.c14cccnc1.C5(C2)CO.CO3.O24 |
CC(C)(C)N1C=C(C=N1)C(=O)N2CCCC(C2)C(=O)O | N13CCCC4C1.n16cc5cn1.CC6(C)C.C35=O.C4(=O)O |
CNC(C1=NN=C(C=C1)OC)C2=CC=C(S2)Cl | c14ccc2nn1.c15ccc(Cl)s1.C345.CN3.O2C |
C1=CC(=C(C(=C1)F)C(C2=C(N=CC(=C2)Cl)N)N)F | Nc1ncc(Cl)cc12.c13c(F)cccc1F.C23N |
CC1=C(C(=O)N(C(=C1)C2=CC=CC=C2OC)CCCO)CN | c15cc(C)c4c(=O)n13.c12ccccc15.C3CCO.CO2.C4N |
CCOC1=C(C=CC(=C1)C2CC(=O)N(C2)CC(=O)NC3=NSC(=C3)C)OC | c16cc%10ccc17.C1%10CC(=O)N9C1.c18cc(C)sn1.C9C4=O.CC5.O56.N48.O7C |
CCNC1=CC(=NC(=N1)C(C)(C)C)OC(C)(C)C | c15cc3nc6n1.C2(C)(C)C.C6(C)(C)C.CC4.N45.O23 |
CCC1CN(CCN1CCOC)C(=O)CNC(=O)C2=NOC(=C2)C3=CC=CC=C3 | C1%10CN4CCN18.c19cc%11on1.c1%11ccccc1.C4(=O)C7.C59=O.C8C6.CC%10.N57.O6C |
CN(C)C1=CC2=CN(C=C2C=C1)C(=O)O | c13ccc2cn(C(=O)O)cc2c1.CN3C |
CC(C1CN(C2=C1C=C(C=C2)OC)C)NC | C4(C)C1CN(C)c2ccc3cc21.CN4.O3C |
CC1=CC=C(C=C1)CC(CC2=C(C=CS2)Br)CNC3CC3 | Cc1ccc6cc1.C6C(C3)C5.c15sccc1Br.C14CC1.N34 |
CC1=C(N(C=N1)CC(=O)C2=C(C=CC(=C2)Cl)Cl)C | c13cc(Cl)ccc1Cl.Cc1ncn4c1C.C4C3=O |
CNCCC(=O)NCC1=CC=CC=C1OCCN(C)C.Cl.Cl | c18ccccc14.C5CC2=O.C3C7.N7(C)C.CN5.N26.C68.O34.Cl.Cl |
C1CC(=O)N(C1)C2=CC=C(C=C2)CNC(=O)C3=CC=CN3 | c16ccc7cc1.N17CCCC1=O.c15ccc[nH]1.O=C35.N34.C46 |
CC(C)(C)NC1=NC(=NS1)CC2=C(C=C(C=C2)F)Cl | c16ccc(F)cc1Cl.c14nc5ns1.CC3(C)C.N34.C56 |
CC1=C(C=C(C=C1)C(C)C)OCC(C#N)NC(C)C | Cc1ccc6cc13.C2C4C#N.C6(C)C.C5(C)C.O23.N45 |
CC(C)(C)C(CNC(=O)C1=CC(=CO1)C(=O)O)OC | C3(C4)C(C)(C)C.c15cc6co1.C25=O.C6(=O)O.CO3.N24 |
C1=CC=C(C=C1)N2C3=C(C=N2)C(=O)NC(=N3)CCC(=O)[O-] | c13nc2c(cnn24)c(=O)[nH]1.c14ccccc1.O=C([O-])CC3 |
C1CCC(C1)(C(=O)O)NC2=NC(=NS2)C(F)(F)F | C135CCCC1.c14nc6ns1.C6(F)(F)F.O=C5O.N34 |
CC1=CC(=CC=C1)C(=O)NC2=CC3=C(C=C2)OC(=CC3=O)C(=O)OC | c17cc(=O)c2cc6ccc2o1.c18cccc(C)c1.C47=O.C58=O.CO4.N56 |
CCCN(CC(=O)NC1=CC=CC=C1CN)C(C)C | c16ccccc17.C4C2=O.CCC3.N345.C5(C)C.N26.C7N |
CC1CCCN(C1)C(=O)NCCC(=O)N(C)C | CC1CCCN2C1.C5CC4=O.C23=O.N4(C)C.N35 |
CC(C)(C)NC1=NC(=CC=C1)N(C)CC2=CC=C(C=C2)F | c16ccc(F)cc1.c14cccc5n1.C3(C)(C)C.CN24.C26.N35 |
CCC=CCCC1C(N(S(=O)(=O)N1C(C)(C)C)C(C)(C)C)C=C | C=CC1C5N2S(=O)(=O)N13.C5CC=4.C2(C)(C)C.C3(C)(C)C.C=4CC |
CC1=NN(C=C1C(=O)NCCC2CCNCC2)C | Cc1nn(C)cc14.C15CCNCC1.C24=O.C3C5.N23 |
CC(C1CC1)N(CC2=CC=C(C=C2)F)C(=O)CN3C(=O)NC(=O)C34CCC5=CC=CC=C45 | N16C(=O)NC(=O)C12CCc1ccccc12.c18ccc(F)cc1.C3(=O)C6.CC47.C17CC1.N345.C58 |
CCCC(COC)NCC1=CC=CN1C | CCCC3C2.c15cccn1C.O2C.N34.C45 |
CCCC1=C(C(=NN1)C(=O)NC(C)CSCC)N | c17[nH]nc6c1N.C3(C)C4.CCC7.C26=O.N23.S45.C5C |
CCC(C)C(C)N1CCC(C1)CNC | CCC(C)C2C.N12CCC4C1.C34.N3C |
C1CCC2(CC1)CC(CCO2)C(C3=CC=CC(=C3)C#N)O | C14CCOC2(CCCCC2)C1.N#Cc1cccc5c1.C45O |
CC1=C(C(=NN1C)C)C(=O)N(C)CC(=O)N2CCCC(C2)C(=O)O | Cc1nn(C)c(C)c16.N13CCCC5C1.C4C3=O.C26=O.N24C.C5(=O)O |
C1=CC(=CC=C1C(=O)CN2C=C(C(=O)NC2=O)Br)Br | n13cc(Br)c(=O)[nH]c1=O.c12ccc(Br)cc1.O=C2C3 |
CC1=C(C=C(C=C1Br)CC(=O)O)C(F)(F)F | Cc1c3cc2cc1Br.C2C(=O)O.C3(F)(F)F |
CCNC1=C(C=C(C(=C1)F)C=C)N=N | C=Cc1cc(N=N)c3cc1F.N23.C2C |
COC1=C(C(=C2C(=C1)OCO2)OC)C3C4COC(C4(CO3)O)C5=CC6=C(C=C5)OCO6 | c16cc2c(c7c18)OCO2.C18OCC2(O)C9OCC12.c19ccc2c(c1)OCO2.CO6.O7C |
CCC1=CC=CC=C1NC(=O)CSC2=NN=C(O2)C(C)N.Cl | c16ccccc14.c17nnc5o1.C2(=O)C3.C5(C)N.CC6.N24.S37.Cl |
CCNC(CC1=C(C=C(C=C1)Cl)Cl)C2=CC=C(S2)C | c15ccc(Cl)cc1Cl.c14ccc(C)s1.C34C5.CC2.N23 |
CC(C)(C)OC(=O)N1CCCC1C2=CCCC=C2 | N13CCCC1C1=CCCC=C1.CC4(C)C.C23=O.O24 |
CCC1CN(CCS1)C2=C(C(=NN2CC)C)N | c13c(N)c(C)nn14.C15CN3CCS1.CC5.C4C |
CNC(C=C)C1=CC=CC=C1Br | c13ccccc1Br.C=CC23.N2C |
CCOC1CCN(CC1)CCC(C2=CC(=CC=C2)Cl)NC | C14CCN5CC1.c17cccc(Cl)c1.C5CC67.CC3.O34.N6C |
CC1=C2COC(OC2=C(N=C1C=CC3=CC(=C(C=C3)OC)OC)C)(C)C | C=6c1nc(C)c2c(c1C)COC(C)(C)O2.c14ccc(C=6)cc15.CO4.O5C |
CN1CCN(CC1)C2=CC=CC=C2NC(=O)CN3C4=CC=CC=C4N=C3C(F)(F)F | n17c8nc2ccccc21.CN1CCN5CC1.c15ccccc16.C4(=O)C7.C8(F)(F)F.N46 |
CCCCC(=O)NCC1=CC(=C(C=C1)N2CC(OC(C2)C)C)F | c16ccc5c(F)c1.N15CC(C)OC(C)C1.CCCCC3=O.N34.C46 |
CC1=CC(=C(C=C1Cl)N2CCN3CCCCC3C2)Cl | N14CCN2CCCCC2C1.Cc1cc(Cl)c4cc1Cl |
CC(C1CC2CCC1C2)NS(=O)(=O)C3=CC(=C(C=C3)N)Cl | S4(=O)(=O)c1ccc(N)c(Cl)c1.C15CC2CCC1C2.CC35.N34 |
CCCC(C)C(CC1=CC(=C(C=C1)OC)OC)NCCC | C5(C6)C(C)CCC.c16ccc2c3c1.CCC4.N45.O2C.O3C |
CC(CN(C)C)NCC1=C(C=CC(=C1)Br)F | c15cc(Br)ccc1F.CC2C3.N3(C)C.N24.C45 |
CC1=C(C(=CC=C1)NC2=CN=C(C3=C2C4CCC3CC4)C=O)F | c15cnc(C=O)c2c1C1CCC2CC1.Cc1cccc4c1F.N45 |
CC1=NC(=C2C=CSC2=N1)NCC3=CC(=NN3)COC | c16nc(C)nc2sccc12.c17cc8[nH]n1.CO4.C47.C58.N56 |
CC1=CC(=C(C=C1NC2CCN(CC2)C(C)C)F)Br | Cc1cc(Br)c(F)cc13.C14CCN2CC1.C2(C)C.N34 |
CCN1C=C(N=N1)CC(=O)N2CCN(CC2C)C3CCOCC3 | N14CCN5CC1C.n16cc7nn1.C15CCOCC1.C7C4=O.CC6 |
CC1=C(C=CC(=C1)N)OCC(=O)NC2=CC(=NO2)C | c15ccc(N)cc1C.Cc1cc6on1.C3(=O)C4.N36.O45 |
CC1CCCCC1CNC(=O)C(C)Br | C14CCCCC1C.CC(Br)C2=O.N23.C34 |
CN(C)C(=S)OC1=CC=CC(=C1)C(F)F | c12cccc3c1.CN(C)C(=S)O2.C3(F)F |
CN(CC1=CC(=CS1)Br)C(=O)C2(CCC2)C#N | c15cc(Br)cs1.C14(C#N)CCC1.CN23.C24=O.C35 |
CC1=NC=CN=C1N2CC(C2)CN3C(=O)C=CC(=N3)C4CC4 | n15nc7ccc1=O.Cc1nccnc14.N14CC6C1.C17CC1.C56 |
COC1=CC=C(C=C1)C2(CC2)C(=O)N3CCC(CC3)C4=CC5=C(C=C4)OCO5 | c1%10ccc2c(c1)OCO2.c17ccc9cc1.N16CCC%10CC1.C189CC1.C68=O.CO7 |
COC1=C(C=C2C(=C1CC(=O)O)OCCCO2)F | c13c(F)cc2c(c14)OCCCO2.C4C(=O)O.CO3 |
C1CCC(C1)(CN)C(C2=CC=CC=C2)(F)F | C134CCCC1.c15ccccc1.C45(F)F.NC3 |
CCNCC1CCCCN(C1C2=CC(=CC=C2)Cl)C | C14CCCCN(C)C15.c15cccc(Cl)c1.CC2.N23.C34 |
COCCN1CCCN(CC1)C(=O)C2CC(=O)NC2 | N15CCCN3CC1.C16CNC(=O)C1.C4C5.C36=O.CO4 |
COC1=C(C=CC(=C1)CC(C2=CC=C(C=C2)F)C(=O)O)O | c13cc4ccc1O.c15ccc(F)cc1.C4C5C(=O)O.CO3 |
CN1C=C(C=N1)C2CCNC3=NC(=NN23)CO | Cn1cc(C2CCNc3nc4nn32)cn1.C4O |
CCOC1=CC=CC(=C1F)CNC(=O)C2=CC3=C(S2)N=CC=C3 | c18cc2cccnc2s1.c16cccc9c1F.C48=O.CC5.O56.C79.N47 |
CC1=CN=C(C=C1)CC(C2=CC=C(C=C2)I)N | Cc1ccc3nc1.c14ccc(I)cc1.C3C4N |
CC(C)(C(=O)O)OC1=CC=C(C=C1)CCCC2COC3=CC=CC=C3N2 | C16COc2ccccc2N1.c15ccc7cc1.CC4(C)C(=O)O.C7CC6.O45 |
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