smiles
stringlengths 9
104
| safe
stringlengths 10
108
|
|---|---|
C1CCC2=C(C1)C(=NN2CC3CC3)C(=O)NC4=C(C=CC=C4F)F | c15nn6c2c1CCCC2.c14c(F)cccc1F.O=C35.C17CC1.N34.C67 |
CN1C2CCC1CC(C2)NC3CCCC3C#N | CN1C2CCC1CC3C2.C14CCCC1C#N.N34 |
C1CCN(C(C1)CCN)CC2=NC(=CC=C2)Cl | C13CCCCN12.c14cccc(Cl)n1.NCC3.C24 |
CCC(CCCC1=C(C=C(C=C1)F)Br)NC | c13ccc(F)cc1Br.CCC2CCC3.N2C |
CC1=CC(=C(C=C1F)C)N2C(=O)C=CC=N2 | Cc1cc3c(C)cc1F.n13ncccc1=O |
COC1=CC(=C(C=C1)CN2CCN(CC2CCO)CC3=NC4=C(S3)CCCC4)F | c19nc2c(s1)CCCC2.c15ccc%10c(F)c1.N16CCN7CC18.C8CO.CO5.C6%10.C79 |
C1CCC(C1)(CO)NC2=NN=NN2C3=CC=CC=C3 | C135CCCC1.c14nnnn16.c16ccccc1.OC5.N34 |
CC(C)(CCCO)CNCC1=CC=C(C=C1)COC | C4C(C)(C)CCCO.c15ccc6cc1.CO2.C25.C36.N34 |
C1CC2=C(C1NCCC3=CC=NC=C3)C=CC=C2Br | Brc1cccc2c1CCC2N3.c14ccncc1.C3C4 |
CC1=NC(=C(C=C1)NC2=C(N=CC=C2)C#N)C | Cc1ccc3c(C)n1.c14cccnc1C#N.N34 |
CCCCS(=O)(=O)N1CCC(CC1)C(=O)N2CCCC(C2)CNC | CCCCS5(=O)=O.N15CCC6CC1.N13CCCC7C1.C36=O.C47.N4C |
CN1C2=C(C=C(C=C2)NC(=O)C3=CN=C(C=C3)C(F)(F)F)N(S1(=O)=O)C | CN1c2ccc5cc2N(C)S1(=O)=O.c16ccc7nc1.C7(F)(F)F.C46=O.N45 |
C1CCC(CC1)NC(=O)NC2CCN(CC2)C(=O)C3CC4CCC3C4 | C18CCN6CC1.C19CC2CCC1C2.C17CCCCC1.O=C45.C69=O.N47.N58 |
CN1C(=CC(=C1Cl)Cl)C(=O)NC(CCS)C(=O)O | Cn1c4cc(Cl)c1Cl.C3(CCS)C(=O)O.C24=O.N23 |
C1CCN(CC1)S(=O)(=O)C2=CC=CC=C2C(=O)NC(CN)C3CC3 | c15ccccc1S4(=O)=O.N14CCCCC1.NCC36.C25=O.C16CC1.N23 |
CC(C)NC(=O)C1=NN=C(C=C1)NCCC2=CC=CC=C2OC | c13ccccc18.c16ccc7nn1.C8C4.C27=O.C5(C)C.CO3.N46.N25 |
CC1CC(N(C1)C(CN)C2=CN=CC=C2)C | CC1CC(C)N3C1.c14cccnc1.C34CN |
CC1=NOC(=C1)CC2COCC2NC(=O)C3=NN4CCN(C(=O)C4=C3)C | c16cc2n(n1)CCN(C)C2=O.Cc1cc7on1.C18COCC15.C46=O.C78.N45 |
CC(C1=CC=CC=N1)NC(=O)NCC2=CC3=C(C=C2)OCO3 | c18ccc2c(c1)OCO2.c17ccccn1.CC57.C34=O.N35.N46.C68 |
CC1=CC(=C(C=C1)C2=NC(=C(S2)S)C)C | Cc1ccc3c(C)c1.c13nc(C)c(S)s1 |
CCC(C1=C(C=C(C=C1)Cl)Cl)NCCS(=O)(=O)N | c14ccc(Cl)cc1Cl.C3CS(N)(=O)=O.CCC24.N23 |
CC1(CC2=C(C3=CC=CC=C3N2CCN(C)C)C(N1)(C)C)C | n15c2c(c3ccccc31)C(C)(C)NC(C)(C)C2.CN4C.C4C5 |
CC1=CC(=CC=C1)NC(=O)CS(=O)(=O)C2=CC=CC3=NSN=C32 | C4(=O)CS(=O)(=O)c1cccc2nsnc12.Cc1cccc5c1.N45 |
C1CCC(C(C1)CNC(=O)C2CCCCO2)CCl | C15CCCCC16.C14CCCCO1.O=C24.N23.C35.C6Cl |
CCCCNC1=CN=C(C=C1)C(=O)N2CCN(CC2)C(=O)OCC | c18ccc9nc1.N14CCN5CC1.CCCC7.C49=O.C35=O.N78.O36.C6C |
CC1CC[NH+](CC1)CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F | S6(=O)(=O)c1ccc(F)cc1.CC1CC[NH+]5CC1.N14CCN6CC1.C5C4=O |
CC1=CC2=NN(C(=C2C=C1)Br)C(C)C | Cc1ccc2c(Br)n3nc2c1.C3(C)C |
CC1=C(C=CC(=C1)OC)PC(=O)C2=C(C=CC=C2Cl)Cl | c13ccc(PC4=O)c(C)c1.c14c(Cl)cccc1Cl.CO3 |
CN1CCN(CC1)CC(CO)C2=CC(=CC=C2)OC | c13cccc5c1.N14CCN(C)CC1.C5(C4)CO.CO3 |
C1CCN(C1)C2=C(C=C(C=C2)NCC3=CC(=CC=C3)F)F | c15ccc6c(F)c1.Fc1cccc7c1.N16CCCC1.C47.N45 |
C1COCCC1NS(=O)(=O)C2=CC(=C(C(=C2)Br)Cl)C(=O)O | c15cc(S3(=O)=O)cc(Br)c1Cl.C14CCOCC1.O=C5O.N34 |
CC1=C(C=C(C=C1)NC(=O)CN2CCCC3=C(C=CC=C32)N)Cl.Cl | N15CCCc2c(N)cccc21.Cc1ccc6cc1Cl.C4(=O)C5.N46.Cl |
C1CC2CC(CC(C1)N2C3=CC(=CC=C3)F)N | NC1CC2CCCC(C1)N23.c13cccc(F)c1 |
COC1=NC=CC(=N1)OC2CCCN(C2)C(=O)CCCC3=CC=CC=C3 | c15nccc6n1.C17CCCN4C1.C4(=O)CCC8.c18ccccc1.CO5.O67 |
CCCN(CC1=C(C=CC=C1F)F)CC(=O)OC | c16c(F)cccc1F.C4C2=O.CCC3.N345.O2C.C56 |
CC(C1=CC2=C(CN(CC2)C3=NC(=NC(=C3)NCCN(C)C)C4CC4)C=C1)O | c18ccc2c(c1)CCN6C2.c16cc7nc9n1.CC8O.C4C5.N5(C)C.C19CC1.N47 |
CC1=CC(=C(C=C1C)CNCCN(C)C(C)C)C | Cc1cc(C)c6cc1C.C3C4.N45C.C5(C)C.C26.N23 |
CCNCC1=CC(=C(C=C1)OC2=CC(=C(C=C2)F)Cl)Br | c17ccc3c(Br)c1.c14ccc(F)c(Cl)c1.CC5.N56.C67.O34 |
CC.C1=CC=C(C=C1)CC2=CC(=CN=C2)C=O | O=Cc1cncc3c1.c14ccccc1.C34.CC |
CC1=C(C=CN=C1)CN2CCC(=O)NC(C2=O)CC(C)C | N12CCC(=O)NC3C1=O.Cc1cnccc14.C3C(C)C.C24 |
CC1=C(SC(=C1)N)C2=NN=C3N2CCCCC3 | c13nnc2n1CCCCC2.Cc1cc(N)sc13 |
CC1=CC(=CC=C1)C2=CN=C(C3=C2C=C(C=C3)C)CN | c15cnc4c2ccc(C)cc12.Cc1cccc5c1.C4N |
CCCC(C(CC)OC1=CC=C(C=C1)CC)NCC | CCCC4C2CC.c13ccc6cc1.N45.C5C.O23.C6C |
C1COC2=C(C=C(C=C2)S(=O)(=O)NCCN)OC1 | S4(=O)(=O)c1ccc2c(c1)OCCCO2.NCC3.N34 |
CC1=C(SSC1=O)C2=CC=C(C=C2)OC | c13ccc4cc1.c14ssc(=O)c1C.CO3 |
CC(CNC(=O)C1=CSC=N1)CN2CCCCC2 | N14CCCCC1.CC(C3)C4.c15cscn1.C25=O.N23 |
COC1=C(C=C(C(=C1)F)C2=NC(=CS2)C=O)F | c13cc(F)c4cc1F.c14nc(C=O)cs1.CO3 |
CC(C)(C1=CC=CC=C1)OC(=O)CCOC2=CC=C(C=C2)C=C | C=Cc1ccc6cc1.c17ccccc1.C4CC3=O.C57(C)C.O46.O35 |
CCC1(CCC1)N2C(=C(C(=NC2=O)C)CCC(=O)O)C | n15c(C)c4c(C)nc1=O.C135CCC1.C4CC(=O)O.CC3 |
C1COCC1CCN(CC2=NC=CS2)C3CC34CCNCC4 | C16CC12CCNCC2.c1csc7n1.C18CCOC1.N456.C5C8.C47 |
CC1CCC(C(C1)N(C)C2CCCCC2)C(=O)O | CC1CCC5C3C1.C14CCCCC1.C5(=O)O.N34C |
CC(C)(C)OC(=O)N1CCC(=CC2=CC3=C(C=C2)OCO3)CC1 | C=7c1ccc2c(c1)OCO2.N15CCC=7CC1.CC6(C)C.C45=O.O46 |
CCC1=NC(=CC(=C1)C(=O)O)NCCC2=CC=CO2 | c16cc5cc4n1.c17ccco1.C5(=O)O.C3C7.CC6.N34 |
CC[NH+](CC(=O)NC1=CC=C(C=C1)Cl)CC(=O)NC(C)(C)C | c18ccc(Cl)cc1.C5C2=O.C6C3=O.C7(C)(C)C.[NH+]456.CC4.N28.N37 |
C1=CC=C(C=C1)C(CC2=CC(=CC(=C2)Br)F)N | c13cc(F)cc(Br)c1.c12ccccc1.NC2C3 |
CC1=CC=C(C=C1)CN(C)C(C)CCCNC | c15ccc(C)cc1.C2CCC3C.N34C.CN2.C45 |
CC1=CC=C(C=C1)N2C(=O)CSC2(C)C3=CC(=CC(=C3)C)C | N13C(=O)CSC14C.c14cc(C)cc(C)c1.Cc1ccc3cc1 |
CC(CC(=O)NC1=CN=CC(=C1)C2=CN=C3C(=C2)C=CN3)COC | c17cnc2[nH]ccc2c1.C5C(C)CC4=O.c16cncc7c1.CO5.N46 |
CC(C)CC(CCO)CNC(=O)C=CC1=NC2=CC=CC=C2C=C1 | C=5c1ccc2ccccc2n1.CC(C)CC(C4)CCO.C3(=O)C=5.N34 |
C1C(C2=C(O1)C=C(C=C2)OCC3=NC=CS3)O | OC1COc2cc5ccc21.c16nccs1.O45.C46 |
CCNC1CCCCC2=C1C=C(C=C2)CC(C)C | N3C1CCCCc2ccc4cc21.C4C(C)C.CC3 |
CC(C)NCC1=CC=CC=C1OCC2=C(C(=CC=C2)F)Cl | c17cccc(F)c1Cl.c16ccccc13.CC4C.N45.C56.O23.C27 |
CC(C1=CSC=N1)C2=C(SC3=CC=CC=C32)CCN4CC(C4)O | c16c5sc2ccccc12.c14cscn1.N13CC(O)C1.CC46.C5C3 |
CCN1C(=CC(=N1)C)CC(C2CC3=CC=CC=C3S2)O | C14Cc2ccccc2S1.n13nc(C)cc15.C5C4O.CC3 |
CC1=NSC(=N1)N2CCN(CC2)C(=O)CNC(=O)C(C(C)C)N | N16CCN3CC1.C4(=O)C(N)C(C)C.Cc1nsc6n1.C3(=O)C5.N45 |
CC1=C(C=C(C=C1)C(F)(F)F)NC(=O)NCCC(COC)O | c16cc7ccc1C.C4C(O)CC5.C7(F)(F)F.C23=O.CO4.N25.N36 |
CC1=CC(=CC=C1)N2C=CC(=N2)NC | c14cccc(C)c1.c13ccn4n1.CN3 |
CCC(C)NC(=O)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)F | c17ccc8cc1.c16ccc(F)cc1.CCC5C.C37=O.C48=O.N35.N46 |
CC(C)CN1C2=CC=CC=C2N=C1C(C)(C)O | n13c4nc2ccccc21.CC(C)C3.C4(C)(C)O |
C1CC1C(=O)NC2=CC=C(S2)C(=O)N3CC(C3)CO | c15ccc6s1.N14CC8C1.O=C37.C46=O.C17CC1.N35.C8O |
CC1(CC(CCO1)NC2=NC=NC3=C2SC=C3)C | c14ncnc2ccsc12.CC1(C)CC5CCO1.N45 |
CCOC1CC(C1(C)C)(C(=O)NC2CCSC3=C2C=C(C=C3)F)N.Cl | N4C1CCSc2ccc(F)cc21.C16CC7(N)C1(C)C.C47=O.CC5.O56.Cl |
CC1=C(C(=NN1)C)CCN(C)CC2CC(=O)N(C2)C3=CC=CC=C3 | Cc1n[nH]c(C)c16.C15CC(=O)N7C1.c17ccccc1.C6C3.N34C.C45 |
CC(CC1=CC(=C(C(=C1)Cl)O)Cl)N | c12cc(Cl)c(O)c(Cl)c1.CC(N)C2 |
C1C2CC3CC1CC(C2)C3(C4=NC=CC5=CC=CC=C54)O | OC14C2CC3CC(C2)CC1C3.c14nccc2ccccc12 |
C1CN(CC1O)CC2=CC=CC=C2CNC3=C(N4C=CC=CC4=N3)C#N | N#Cc1c5nc2ccccn12.c16ccccc17.N14CCC(O)C1.N35.C36.C47 |
CCOC(=O)CC1=NC(=C(C=C1OC)OC)C(F)F | c16nc7c4cc15.C2(=O)C6.C7(F)F.CC3.O23.O4C.O5C |
CC1=C(C=C(S1)C(=O)NCC(C)C)S(=O)(=O)N | Cc1sc4cc1S(N)(=O)=O.C3C(C)C.C24=O.N23 |
CC(C1=NC(=NO1)CC2CCCCS2(=O)=O)N | C13CCCCS1(=O)=O.c14nc5no1.CC4N.C35 |
CC(C(=O)NCC1=CC=CC=C1OC)N(C)CCOC2=CC=CC=C2Cl | c14ccccc19.c15ccccc1Cl.C2(=O)C7C.N78C.C8C3.CO4.C69.N26.O35 |
C=CS(=O)(=O)N(CCO)C1=CC=C(C=C1)NC2=CC=CC=C2 | c15ccc6cc1.c17ccccc1.C=CS4(=O)=O.N345.C3CO.N67 |
COC1=C(C=CC(=C1)CCC2=CC(=CC(=O)O2)O)O | c13cc5ccc1O.c14cc(O)cc(=O)o1.C5C4.CO3 |
CN(C)S(=O)(=O)N(C)CC1=CC2=C(C=C1)OCCO2 | c14ccc2c(c1)OCCO2.CN(C)S(=O)(=O)N3C.C34 |
CC1=NC(=NO1)CCNC(=O)C2=NN=C(C=C2)N | c15ccc(N)nn1.Cc1nc6no1.C6C4.C35=O.N34 |
CCCC(CC(=O)O)NC(=O)C1=CC=C(C=C1)COC | CCCC4CC(=O)O.c15ccc6cc1.C25=O.N24.C36.O3C |
COC1=CC2=C(C(=C1)OC)C(=O)N(C(=O)C2)C3=CC(=C(C=C3)F)Cl | c13cc4c2c(c1)CC(=O)N5C2=O.c15ccc(F)c(Cl)c1.CO3.O4C |
C1=CC=C(C(=C1)C(=O)N)OCC#CCNS(=O)(=O)C2=CC=C(C=C2)C(F)(F)F | S5(=O)(=O)c1ccc7cc1.c16ccccc13.C2C#CC4.C7(F)(F)F.NC6=O.O23.N45 |
C1COCCN1C(CNC(=O)C2=NOC(=C2)C3=CC=CS3)C4=CC=CO4 | N15CCOCC1.c16cc8on1.c17ccco1.c18cccs1.C4C57.O=C36.N34 |
COC1=CC=C(C=C1)OCC2=NC(=CS2)NC(=O)NN3CCOCC3 | C4(=O)NN1CCOCC1.c16ccc7cc1.c19nc8cs1.CO6.O57.C59.N48 |
CCN(CCO)CC(=O)NC1=CC(=NN1C2=CC=CC=C2)C3CC3 | c17cc9nn18.c18ccccc1.C6C3=O.N456.C5CO.C19CC1.CC4.N37 |
CC(CCN1C=COC1=O)Br | n12ccoc1=O.CC(Br)CC2 |
CC1CCN(CC1)C2=NC=C(C=C2)CNCC3=CC=C(O3)C4CC4C | CC1CCN7CC1.c17ccc9cn1.c18ccc%10o1.C1%10CC1C.C59.N56.C68 |
CC(=O)C1=C(C=CC(=C1)O)OCC2=CC=CC=C2 | c14cc(O)ccc13.c15ccccc1.CC4=O.O23.C25 |
CN1C=NC(=C1C2=NC3=CN=CN=C3C2)C4=CC=CC=C4 | Cn1cnc3c1C1=Nc2cncnc2C1.c13ccccc1 |
CCC1(CN(CCO1)C2=NC=C(C=C2)C(=O)NCC)C | N15CCOC7(C)C1.c16ccc5nc1.C36=O.CC4.N34.C7C |
CCCC(C)NC1=CC(=CC=C1)N2C(=NN=N2)C | c14cccc5c1.n15nnnc1C.CCCC3C.N34 |
C1CCC2(C1)CC(C3=CC=CC=C3O2)NC4CCC(CC4)CO | N4C1CC2(CCCC2)Oc2ccccc21.C15CCC4CC1.OC5 |
CC(C)CC(=O)NCC(=O)OC(C)(C)C | CC(C)CC2=O.C4C1=O.C3(C)(C)C.N24.O13 |
CCC1=NC=CN1CC2=COC(=N2)C3=CC=C(C=C3)Br | c16ccc(Br)cc1.c14nccn13.c15coc6n1.CC4.C35 |
CC1CCCC(C1)NC2=C(C=CC=N2)OC(C)C | CC1CCCC6C1.c15ncccc14.C3(C)C.N56.O34 |
Subsets and Splits