smiles
stringlengths 9
104
| safe
stringlengths 10
108
|
|---|---|
CCC(C)C(C(=O)O)NC(=O)CC(C)N1C=CC=C1 | CCC(C)C3C(=O)O.C2(=O)CC4C.n14cccc1.N23 |
CC(C)(C)C1CC(C1)(C2=CC=C(C=C2)C(C)(C)C)C(=O)O | c15ccc6cc1.C136CC4C1.CC5(C)C.C4(C)(C)C.C3(=O)O |
CC(C1=NC=CN1CC(CC2=CC=CC=C2)CO)O | c13nccn12.C2C(C4)CO.c14ccccc1.CC3O |
CC1=C2CCCCC2=NC(=N1)CCNC(=O)C3=CC=CC=C3N4CCOCC4 | Cc1nc7nc2c1CCCC2.c16ccccc15.N15CCOCC1.C7C4.C36=O.N34 |
CN(C)CC1=CC=C(C=C1)CNC(=O)NCC2=CC=C(C=C2)F | c18ccc9cc1.c1%10ccc(F)cc1.CN5C.C34=O.C58.C69.N36.N47.C7%10 |
CC1=C(C=CC=N1)C(=O)NC(C)(C)CCl | Cc1ncccc14.C3(C)(C)CCl.C24=O.N23 |
CC1C2(CCO1)CN=C(N2CC3CCCO3)N | CC1OCCC12CN=C(N)N23.C14CCCO1.C34 |
CC(C)COC1=NN(C(=N1)C2=CC=C(C=C2)C(C)(C)C)C(=O)CC(C)(C)C | c14nc6n(C(=O)CC(C)(C)C)n1.c16ccc5cc1.CC(C)C3.C5(C)(C)C.O34 |
CC1=CC=C(C=C1)C(C(C)N)N(C)CCCN(C)C | Cc1ccc5cc1.C25C(C)N.C3CC4.N23C.N4(C)C |
CC(CC1=CC=CC=C1)NC2=NC=C(S2)C(=O)OC | c16cnc5s1.c17ccccc1.C4(C)C7.C36=O.CO3.N45 |
CN1CCC2=C1C=CC(=C2O)CCCC(=O)O | CN1CCc2c1ccc3c2O.C3CCC(=O)O |
C1CC(C(C1)NS(=O)(=O)C2=CC(=C(C=C2)Cl)Br)C(=S)N | S2(=O)(=O)c1ccc(Cl)c(Br)c1.NC(=S)C1CCCC13.N23 |
CCN(C1=CC=CC=C1)C(=O)C2=CC3=C(N2C)C=CS3 | c16cc2sccc2n1C.c15ccccc1.N345.C36=O.CC4 |
C1CC(OC1)CN(CCOC2=CC=C(C=C2)F)CC3=CC=CC=C3O | Oc1ccccc18.c13ccc(F)cc1.C17CCCO1.N456.C5C2.C48.O23.C67 |
CCC1=CN(C(=O)NC1=O)CC(=O)NC(C)(C)CC | c15cn4c(=O)[nH]c1=O.C3(C)(C)CC.C4C2=O.CC5.N23 |
C1CC(NC1)CNC(=O)C2=CC=CC(=C2)CO | c14cccc6c1.C15CCCN1.O=C24.N23.C35.C6O |
CCC(CCl)(CCl)NC1=C(C=C(C=N1)Br)C(F)(F)F | c13ncc(Br)cc14.CCC2(CCl)CCl.C4(F)(F)F.N23 |
CCNC(C1CCCCCC1)C2CSC3=CC=CC=C23 | C45C1CSc2ccccc21.C15CCCCCC1.CC3.N34 |
C1CNCC1OCC(=O)C2=NC=CN=C2 | c14cnccn1.C13CCNC1.O=C4C2.O23 |
CC(C)C(C)NC(=O)COC1=CC=C(C=C1)N(C)S(=O)(=O)C | c14ccc7cc1.CC(C)C5C.C2(=O)C3.S6(C)(=O)=O.N67C.N25.O34 |
CC1=C(C=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)OC)Cl | S4(=O)(=O)c1ccc(Cl)c(C)c1.c16ccc5cc1.C36=O.CO3.N45 |
CCCC1=CC=CC=C1NCC(C(=O)OC)NC(=O)C | c17ccccc16.C4C5C2=O.CCC7.C3(C)=O.N46.N35.O2C |
CC1CCCC(C1C)NCCN(C(C)C)C(=O)OC(C)(C)C | CC1CCCC8C1C.C4(C)(C)C.C5C6.N367.C23=O.C7(C)C.N58.O24 |
CC1=CC(=C(C=C1C)OC)NS(=O)(=O)CC2=CC=C(C=C2)F | c12cc(C)c(C)cc14.c15ccc(F)cc1.S3(=O)(=O)C5.CO2.N34 |
CC1=CC(=NO1)OC(=O)C2=CC=CC=C2 | Cc1cc4no1.c15ccccc1.C35=O.O34 |
CC1=CC=C(C=C1)NC(=O)C2=C(C3=C(O2)C=CC(=C3)Br)N | c16oc2ccc(Br)cc2c1N.Cc1ccc5cc1.C46=O.N45 |
CC(C(=O)NC1=CC=CC(=C1)CN)N2CCC(C2)(C)C | c14cccc5c1.N13CCC(C)(C)C1.CC3C2=O.N24.C5N |
CC(C)N(CCNS(=O)(=O)C1=CC=C(C=C1)CN)C(C)C | S6(=O)(=O)c1ccc7cc1.CC2C.N235.C3C4.C5(C)C.N46.C7N |
CCC1=C(SC=C1)CNCC2=CC(=C(C(=C2)C)O)C | c16cc(C)c(O)c(C)c1.c15ccsc14.CC5.C24.N23.C36 |
C1=CC(=CN=C1)CNC(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=NC=C3 | c16ccc(S(=O)(=O)c2ccncc2)cc1.c17cccnc1.O=C34.N35.C57.N46 |
C1=CC=C(C=C1)C(=O)OC(CO)COC2=CC=CC3=CC=CC=C32 | c16cccc2ccccc12.c17ccccc1.C4(C5)CO.O=C37.O34.O56 |
CC(C1=CN=CC=C1)NCCSC(F)(F)F | c15cccnc1.S4C(F)(F)F.CC25.C3C4.N23 |
CC1CCCCC1OCC(CNCC2(CC2)SC)O | C14CCCCC1C.C6C(O)C3.C178CC1.CS7.C58.N56.O34 |
CC(C)(C)OC(=O)C1=CN(N=N1)CC2=CC=C(C=C2)CN3CCC4(C3=O)CC4 | N19CCC2(CC2)C1=O.c1%10ccc%11cc1.c17cn8nn1.CC6(C)C.C57=O.O56.C8%10.C9%11 |
CC(C1=CC(=C(C=C1)OC)OC)N | c12ccc4cc13.C4(C)N.CO2.O3C |
CCCOC1=C(C=C(C=C1Br)C(=O)NC(C)CN2C=CN=C2)OC | c15c6cc8cc1Br.n19ccnc1.C7(C)C9.CCC4.C38=O.O45.N37.O6C |
CCNC(=O)NC(=O)C(C1=CC=CC=C1)OC(=O)C2=CC(=CC=C2)C(F)(F)F | c18cccc%10c1.c19ccccc1.C5(=O)C69.C%10(F)(F)F.C34=O.C28=O.CC7.N37.N45.O26 |
C1CNCC1CCN2CC(NC2=O)C3=CNC=C3 | O=C1NC5CN13.c15cc[nH]c1.C14CCNC1.C3C4 |
CC(=O)CCN1CCCC1COC.COC | C14CCCN13.C3CC(C)=O.COC.CO2.C24 |
CCNC1=NC=CC(=C1)NCC2=CC=C(C=C2)S(=O)(=O)C | c17ccc(S(C)(=O)=O)cc1.c15cc6ccn1.CC3.N35.N46.C47 |
C1=CC=C(C(=C1)CNC2=NC=NC(=C2)NCC#N)F | c15cc6ncn1.c17ccccc1F.N#CC3.N35.N46.C47 |
CCCOC1=CC=C(C=C1)C=CC(=O)NC2=C(N=C(C=C2)N3CCCC3)C | c16ccc(C=9)cc1.c18ccc7nc1C.N17CCCC1.C=9C4=O.CCC5.O56.N48 |
CC1=NC=CC(=N1)N2CCN(CC2)C3=NC(=CS3)C4=CC=CC=C4 | Cc1nccc5n1.N15CCN6CC1.c16nc7cs1.c17ccccc1 |
C1CC(C1)CCOC(=O)C2=C(C=CC(=C2F)S(=O)(=O)N)F | NS(=O)(=O)c1ccc(F)c5c1F.C16CCC1.C35=O.C4C6.O34 |
CCC(C(=O)NC1=CC=CC=C1C2CN(CC3=C2C=C(C=C3Cl)Cl)C)N | c14ccccc1C1CN(C)Cc2c(Cl)cc(Cl)cc21.CCC(N)C3=O.N34 |
CCC(CC)C1=C(ON=C1C2=CCCC=C2)C | c13c(C2=CCCC=C2)noc1C.CCC3CC |
COC1=CC=CC=C1N2CCN(CC2)CN3C(=C4CCCCN4C3=O)O | n16c(O)c2n(c1=O)CCCC2.N15CCN(C6)CC1.c14ccccc15.CO4 |
CC1=C(C=CC(=C1)F)CN2C=C(N=N2)CO | Cc1cc(F)ccc14.n12cc3nn1.C24.C3O |
C1=CSC(=C1)CC(C2=C(C=C(C=C2)Br)Cl)N | c13ccc(Br)cc1Cl.c12cccs1.NC3C2 |
CC1=C(N=C2C(=N1)C(=NC(=N2)NC(C)(C)C)Cl)C | Cc1nc2nc4nc(Cl)c2nc1C.C3(C)(C)C.N34 |
COC1=C(C=C(C=C1)N(C2CCS(=O)(=O)C2)C(=O)CCl)Cl | c14ccc5cc1Cl.C16CCS(=O)(=O)C1.C3(=O)CCl.N356.CO4 |
CN(C)C1=CC=CC(=C1)C(=O)NC2CCN(C2)C3=NC=C(C=C3)C(F)(F)F | c16cccc8c1.c15ccc9cn1.C17CCN5C1.C9(F)(F)F.CN6C.C48=O.N47 |
C1CN(CCC1N2CCC(CC2)OC3=CC=CC=C3F)C(=O)NC45CC6CC(C4)CC(C6)C5 | C128CC3CC(CC(C3)C1)C2.N15CCC9CC1.N19CCC6CC1.c17ccccc1F.O=C45.N48.O67 |
CN1CCC(CC1)N(CC2CCOC2)C(=O)C3=CC=CC=C3F | CN1CCC5CC1.c16ccccc1F.C17CCOC1.N345.C36=O.C47 |
CC(C)(C)N(C(C1=CC=CC=C1F)C(=O)N(C)OC)C(=O)O | CON(C)C(=O)C35.c15ccccc1F.C4(C)(C)C.N234.C2(=O)O |
CC1=NN=C(C=C1)C(=O)NC2=CC=C(C=C2)OC | c14ccc5cc1.c16ccc(C)nn1.C36=O.CO4.N35 |
CC(=O)NC1CCN(C1)C(=O)C2=CC=CC(=C2)C3=CNC(=C3)C(=O)OC | c1%10cccc9c1.c18cc%10c[nH]1.N15CCC7C1.C48=O.C59=O.C6(C)=O.CO4.N67 |
CCC(CC1=NC2=CC3=C(C=C2N1)OCCCO3)CN | c14nc2cc3c(cc2[nH]1)OCCCO3.CCC(C4)CN |
CC1CC2=C(O1)C(=CC(=C2)Br)CC(C(=O)O)N | CC1Cc2cc(Br)cc3c2O1.C3C(N)C(=O)O |
C1C=NN(C1=O)C2=CC=CC=C2Br | c12ccccc1Br.O=C1CC=NN12 |
CC1=C(C(=CC=C1)OC)N2C(=NN=C2C3=NC(=CC=C3)OC(C)F)C | c14cccc(C)c15.n15c6nnc1C.c16cccc3n1.C2(C)F.CO4.O23 |
CC(C)C(C#N)C(=O)N(C)C(C)C1=CC=CC=C1F | CC(C)C(C#N)C2=O.c14ccccc1F.N23C.C34C |
C1COCC(N1CC2=NC3=CC=CC=C3N2)CC(=O)N4CCSCC4 | c16nc2ccccc2[nH]1.C15COCCN14.N13CCSCC1.O=C3C5.C46 |
CCC1=[N+](C(=CN1)OC)C.C(=O)(C(F)(F)F)[O-] | c13[nH]cc2[n+]1C.O=C([O-])C(F)(F)F.CC3.O2C |
CC1=CC(=CC=C1)NC(=O)CNCC2(CCC2)SC | c17cccc(C)c1.C168CCC1.C5C3=O.CS6.C48.N45.N37 |
CC1=CC=CC=C1N2C3=C(C=N2)C(=O)NC(=N3)CC4CCCCC4 | n16ncc2c(=O)[nH]c4nc21.Cc1ccccc16.C15CCCCC1.C45 |
C1CC2CN(CCC1N2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4 | N13CCC2CCC(C1)N2.c14ccccc1.c15ccccc1.O=C3C45 |
CC1=CC(=CC(=C1)F)NC(=O)C2(CCCC2)CN.Cl | Cc1cc4cc(F)c1.C156CCCC1.C35=O.N34.C6N.Cl |
C1=CC(=CC(=C1)Cl)NCCO.Cl | c13cccc(Cl)c1.OCC2.N23.Cl |
CCC1=C(C=C(S1)C(=O)NNC(=O)C2=CC=CO2)C | c15sc3cc1C.C3(=O)NNC4=O.c14ccco1.CC5 |
C1CNCCC1(CC2=CN=C(N2)C3=CC=CC=C3)C4=CC=CC=N4.Cl.Cl | C167CCNCC1.c1ccc8cc1.c18ncc5[nH]1.c17ccccn1.C56.Cl.Cl |
CC1CN(CC(N1)C)C(=O)CC2=CN3C=CC=CC3=N2 | c15cn2ccccc2n1.CC1CN4CC(C)N1.C4(=O)C5 |
CC1=CC(=NO1)C(=O)N2CCC(CC2)(OC)OC | C145CCN3CC1.c16cc(C)on1.C36=O.CO4.O5C |
CN(C)C1CCN(C1)CC2=CC=C(C=C2)C3=CC(=C(N=C3)N)C(=O)N | c18cnc(N)c6c1.c17ccc8cc1.C15CCN4C1.CN5C.C6(N)=O.C47 |
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)S(=O)(=O)C | Cc1ccc(S(=O)(=O)O3)cc1.c13ccc(S(C)(=O)=O)cc1 |
CCOC1=CC=C(C=C1)N2C(=C(C(=N2)C)CNC)C | n17nc(C)c6c1C.c14ccc7cc1.CC3.O34.C56.N5C |
CC(C)(C)CC1=CC(=CC=C1)C(=O)N2CCC3=CC=CC=C3C2 | N14CCc2ccccc2C1.c16cccc5c1.CC(C)(C)C6.C45=O |
CC(C)C1=C2C(=NN1C)COC(=CN(C)C)C2=O | c13c2c(nn1C)COC(=CN(C)C)C2=O.CC3C |
CCCN(CC(=O)O)C(=O)N(CCC#N)C1=CC=CC=C1 | c17ccccc1.C5C(=O)O.C6CC#N.CCC4.N245.C23=O.N367 |
COC1=CC=C(C=C1)SCC(=O)NC2=CC=CC=C2OC(F)F | c14ccc8cc1.c17ccccc15.C6C3=O.O5C(F)F.CO4.S68.N37 |
C1=CC(=C(C=C1Br)C(=O)N)Br | c12cc(Br)ccc1Br.NC2=O |
CN(CC1=CC=C(C=C1)OC(F)(F)F)C(=O)C2CCNCC2 | c16ccc3cc1.C15CCNCC1.O3C(F)(F)F.CN24.C25=O.C46 |
COC1=CC=C(C=C1)NCCC2CCCO2 | c13ccc5cc1.C16CCCO1.C4C6.CO3.N45 |
CC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)F)F)F | Cc1ccc5cc1F.c14cc(F)ccc1F.C35=O.N34 |
C1CC(C1)CCOC2=NC(=CN3C2=NC=C3)Br | Brc1cn2ccnc2c4n1.C15CCC1.C3C5.O34 |
CCOC1=CC=CC(=N1)N(C)CCC(=O)OC | c14cccc6n1.C5CC2=O.N56C.CC3.O34.O2C |
CC(C)(C1=NC=CN1)NC(=O)CC2CC3CCC2C3 | C16CC2CCC1C2.c15ncc[nH]1.CC45C.C3(=O)C6.N34 |
CC1=CC(=CC(=C1C)S(=O)(=O)N(C)C)C(=O)NCC2=CN=C(S2)C | c16cc(C)c(C)c(S5(=O)=O)c1.Cc1ncc7s1.C36=O.N5(C)C.C47.N34 |
C1=CC(=CC(=C1)Br)C(=O)NC2=C(C=C(C(=C2)C(=O)N)Cl)Cl | c15cc4c(Cl)cc1Cl.c16cccc(Br)c1.NC5=O.C36=O.N34 |
CC1C(CNO1)CSCC(=O)NC2CCC3C(C2)CCO3 | C16CCC2OCCC2C1.CC1ONCC17.C5C3=O.C47.S45.N36 |
CCOC(=O)C(C1CCOC1)NCC2CCCO2 | C2(=O)C47.C16CCCO1.C17CCOC1.CC3.O23.N45.C56 |
CC1(CCCN(C1)C(=O)C2=CN=C(C=C2)C(F)(F)F)C(=O)O | CC14CCCN3C1.c15ccc6nc1.C6(F)(F)F.C4(=O)O.C35=O |
C1=CC=C(C=C1)C2=NC3=C(O2)C=C(C=C3)OCCC(=O)O | c15ccc2nc6oc2c1.c16ccccc1.O=C(O)CC4.O45 |
CC1=C(C=NN1)S(=O)(=O)NCC2=CC=CC=C2OC(F)F | Cc1[nH]ncc1S4(=O)=O.c15ccccc12.O2C(F)F.N34.C35 |
CCCC(C1=CC=CS1)NC2CCC3(CCCC3)CC2 | C14CCC2(CCCC2)CC1.CCCC35.c15cccs1.N34 |
CC(C)(C)C1CCCCC1NC(=O)C2=CSC(=N2)CCN | C16CCCCC13.c14csc5n1.CC6(C)C.C24=O.C5CN.N23 |
CCCNCC1CCCN(C1)S(=O)(=O)NCC2=NC=CS2 | C17CCCN(S(=O)(=O)N5)C1.c16nccs1.CCC3.N34.C47.C56 |
CCCNC(CC1=CC(=C(C=C1)C)C)C2CN(CCO2)C | c15ccc(C)c(C)c1.C14CN(C)CCO1.C34C5.CCC2.N23 |
CC1(OCC(O1)CNC2=NC(=CC(=C2)C#N)Cl)C | c14cc(C#N)cc(Cl)n1.CC1(C)OCC5O1.C35.N34 |
CCN(C(C)COC)S(=O)(=O)C1=CC(=CS1)CNC | S6(=O)(=O)c1cc7cs1.C4(C)C2.N346.CC3.O2C.C57.N5C |
Subsets and Splits