smiles
stringlengths 9
104
| safe
stringlengths 10
108
|
|---|---|
CC1=CC(=C(S1)C)CCCC(=O)NC(C)C(C)C(=O)O | Cc1cc4c(C)s1.C3(C)C(C)C(=O)O.C4CCC2=O.N23 |
CC1=CC2=[N+](C(=C(C(=O)N2C=C1)C3=CC(=CC(=C3)Cl)Cl)O)CCC#N | Cc1ccn2c(=O)c4c(O)[n+](CCC#N)c2c1.c14cc(Cl)cc(Cl)c1 |
CC(C(=O)N1CCC(CC1)N(C)C2=NN=CC=C2)NC(=O)C3CCC3 | N14CCC7CC1.c16cccnn1.CC5C4=O.C18CCC1.C38=O.N67C.N35 |
C1=CC=C2C(=C1)C(=NS2(=O)=O)NNC(=O)C3=CC(=C(C=C3)Cl)Cl | O=C3NNC1=NS(=O)(=O)c2ccccc21.c13ccc(Cl)c(Cl)c1 |
CC(C)(C)C1CN(CCN1C(=O)O)C2=CC(=C(C=C2)N)OC | c14cc5ccc1N.N15CCN3C6C1.C6(C)(C)C.C3(=O)O.CO4 |
CCCNC1CCN(C1=O)C2CCOC2 | C14CCN5C1=O.C15CCOC1.CCC3.N34 |
CN1C(=O)CCC(=N1)C(=O)NOCC2=CC=CC=C2 | CN1N=C(C(=O)NO3)CCC1=O.c14ccccc1.C34 |
CC1=C(NC(=C1C(=O)OC(C)C)C)C(=O)NC2=CC=CC=C2N3CCCC3 | Cc1[nH]c8c(C)c19.c16ccccc17.N17CCCC1.C48=O.C39=O.C5(C)C.N46.O35 |
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OC.Cl | c16ncnc2cc4c5cc12.C#Cc1cccc7c1.N67.O4C.O5C.Cl |
CC(C)(C)NCC1CCCCN1CCO | C15CCCCN14.CC2(C)C.C4CO.N23.C35 |
C1=CC=C(C(=C1)C(=O)O)NCC2=CC(=CC=C2)C(=O)O | c15cccc7c1.c14ccccc16.O=C5O.C6(=O)O.C37.N34 |
CNC1CC(C12CCCCCC2)OC3=CC=CC=C3F | C15CC3C12CCCCCC2.c14ccccc1F.CN5.O34 |
COC(=O)C(C1=CC=NC=C1)OCC2=CC=CC=C2 | c16ccccc1.c15ccncc1.C2(=O)C35.CO2.O34.C46 |
CC(C1=CC(=C(C=C1)CN)F)(F)F | c12ccc3c(F)c1.CC2(F)F.C3N |
CN1CCN(CC1)C(=O)C2=CC(=CC=C2)NC(=S)NC(=O)CCC3CCCCC3 | CN1CCN4CC1.c17cccc6c1.C18CCCCC1.N6C(=S)N5.C5(=O)CC8.C47=O |
C1CC1N2CCN(CC2)CC3=CSN=N3 | N13CCN4CC1.c1snnc15.C14CC1.C35 |
CCCS(=O)(=O)NC1=CC=C(C=C1)NC2=CC=CC=C2OCC | c16ccc7cc1.c18ccccc14.CCCS5(=O)=O.N56.N78.O34.C3C |
COCC(=O)NC1=CC2=C(C=C1)N(CCC2)S(=O)(=O)C3=CC=C(C=C3)F | c16ccc2c(c1)CCCN25.S5(=O)(=O)c1ccc(F)cc1.C4C3=O.CO4.N36 |
COC1(CCOCC1)CNC2=C(C=CC(=N2)OCC3=CC=CC=C3)F | c18nc6ccc1F.C149CCOCC1.c1%10ccccc1.CO4.C79.N78.O56.C5%10 |
CC(C1=CC=C(C=C1)F)NC(=O)C2(CCCCC2)C3=CC=C(C=C3)NC(=O)C | c17ccc%10cc1.C18%10CCCCC1.c19ccc(F)cc1.CC4=O.C58=O.C69C.N47.N56 |
CN1CCN(C2=CC=CC=C21)C(=O)C3=CC(=C(N=C3)N)Cl | CN1CCN3c2ccccc21.c14cnc(N)c(Cl)c1.C34=O |
C1CCN(C(C1)C=C(O)O)CC(F)(F)F | OC(O)=CC1CCCCN12.C2C(F)(F)F |
COC1=CC=CC(=C1O)C(=O)NC2CC2 | c14cccc6c1O.C36=O.C15CC1.CO4.N35 |
CCCN(CCO)C1=NC(=C(C=C1)N)OC(C)C | c16ccc(N)c3n1.CCC4.N456.C5CO.C2(C)C.O23 |
CC(C)C1=CC=C(C=C1)C(C)NC(=O)C2CC(=O)NC(N2)C3CC3 | C16CC(=O)NC9N1.c17ccc8cc1.CC7C.C58C.C46=O.C19CC1.N45 |
C1=CC=C(C(=C1)C2=NC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl | c13ccccc15.c15ccc(Cl)cn1.c14cccnc1Cl.O=C24.N23 |
CC1=CC(=NC=C1)[NH2+]CC2=CC=CC3=CC=CC=C32 | c16cccc2ccccc12.Cc1ccnc5c1.[NH2+]45.C46 |
CCCC(CN1CCC2CCC(C1)N2C)N | N13CCC2CCC(C1)N2C.CCCC(N)C3 |
CN1C(=O)C(=NN(C1=O)C)N2CCC(CC2)C(=O)NCC3=CC=CC=C3 | Cn1nc6c(=O)n(C)c1=O.N16CCC7CC1.c18ccccc1.C47=O.N45.C58 |
CCC(C(=O)O)OC1=C(C=C(C=C1)C(F)(F)F)N | c13ccc4cc1N.CCC2C(=O)O.C4(F)(F)F.O23 |
CCC1CN(CCS1)CCC(=O)OC(C)(C)C | C15CN4CCS1.C4CC2=O.C3(C)(C)C.CC5.O23 |
COC1=CC=CC=C1NC2=CC(=NC=C2)C(=O)NC3=CC=C(C=C3)C#N | c17ccc(C#N)cc1.c14ccccc15.c16ccnc8c1.C38=O.CO4.N56.N37 |
CC1=CC(=C(C=C1)O)CN2CCC(C2)N3CCCC3 | Cc1ccc(O)c6c1.N14CCC5C1.N15CCCC1.C46 |
CCOC1=CC=C(C=C1)N2CC(CC2=O)C(=O)NC3=C(C=CC=C3F)F | c17c(F)cccc1F.c16ccc9cc1.N19CC8CC1=O.C48=O.CC5.O56.N47 |
CCC1=CC=CC=C1CN2C(=NN=C2Cl)CC | c14ccccc15.n12c3nnc1Cl.CC4.C25.C3C |
CN(C)C1=CC=CC(=C1)C(=O)NC2CCC(CC2)OC3=NC=C(C=N3)Cl | c17cccc9c1.C18CCC6CC1.c15ncc(Cl)cn1.CN7C.C49=O.N48.O56 |
CCOC(=O)C1=C(NC=C1NC(=O)OC(C)C)C | c18c7c[nH]c1C.C28=O.C34=O.C6(C)C.CC5.O25.N47.O36 |
COC1=CC=CC=C1CNCC2=NC3=CC=CC=C3N2.Cl | c16nc2ccccc2[nH]1.c13ccccc17.CO3.C47.N45.C56.Cl |
CN1C2=C(C=N1)C(=O)N(N=N2)CC3=C(C=C(C=C3)F)CN | Cn1ncc2c(=O)n4nnc21.c15ccc(F)cc16.C45.C6N |
CN(C)CCN(C)C1(CCCC(C1)OC)CN | C12CCCC36C1.N34C.C4C5.N5(C)C.CO2.C6N |
CC(C)CN1C=C(C2=CC(=C(C=C2C1=O)OC)OC)C(=O)N | c13cc2c5cn6c(=O)c2cc14.C6C(C)C.C5(N)=O.CO3.O4C |
CCS(=O)(=O)N1CCC(CC1)C(=O)N(C)C(C)C2=C(C=C(C=C2)Cl)Cl | c17ccc(Cl)cc1Cl.N15CCC6CC1.CCS5(=O)=O.C36=O.N34C.C47C |
CCCNC1CCCC(C1)C2=CC3=CC=CC=C3O2 | c16cc2ccccc2o1.C15CCCC6C1.CCC4.N45 |
CC1CN(CC1C(=O)O)CC(=O)NC2=CC=C(C=C2)OC | c14ccc6cc1.N15CC7C(C)C1.C3(=O)C5.C7(=O)O.CO4.N36 |
CCC1CCC(C1)C(CC2=NC=NN2C(C)C)N | C15CCC6C1.c14ncnn13.C6(N)C4.C3(C)C.CC5 |
CC(=C(C=C1CCC(CC1=C)N2CCOCC2)N)OC | C=C1CC3CCC1=4.N13CCOCC1.C=4C=5N.C=5(C)OC |
CCOC(=O)C1=NC(=NC2=C1SC=C2)NCC3=CC(=CN=C3)Cl | c17nc6nc2ccsc12.c18cncc(Cl)c1.C37=O.CC4.O34.N56.C58 |
C1=CC=C2C(=C1)C(=CN2)C(=CC#N)Cl | C=3(Cl)c1c[nH]c2ccccc12.N#CC=3 |
CC(C(=O)O)OC1=CC=C(C=C1)CN(C)CC2=NC=CS2 | c14ccc8cc1.CC3C(=O)O.c17nccs1.N56C.O34.C58.C67 |
CNC(=O)C1CCCCN1CC2=CN=C(S2)N.Cl | C14CCCCN13.c15cnc(N)s1.C24=O.CN2.C35.Cl |
CCCC(CCCC(=O)C1=CC=C(C=C1)Cl)CN | CCCC(CN)CCCC2=O.c12ccc(Cl)cc1 |
CC(C)(C)S(=O)(=O)N(CCO)C1=CC=CC=C1N | CC(C)(C)S3(=O)=O.c14ccccc1N.N234.C2CO |
CCNCCCC1=NN=C(S1)C2=C(C=CC(=C2)Cl)C | c16cc(Cl)ccc1C.c15nnc6s1.C4CC5.CC3.N34 |
CC1=CC(=C(C=C1)CCC2=CC=CC=C2)NC | c12cc(C)ccc13.c14ccccc1.C3C4.CN2 |
CC1=CC(=CC(=C1)NC(=O)C2=C(C=C(C=C2F)F)O)C | c15c(O)cc(F)cc1F.Cc1cc4cc(C)c1.C35=O.N34 |
CC1=C(N=CN=C1OC)NC(CC(=O)O)C2CC2 | c13ncnc5c1C.C46CC(=O)O.C16CC1.CO3.N45 |
CCOC(=O)C1CCCN(C1)C(=O)N2CCC3(C4=CC=CC=C4CC2C3(C)C)C | N17CCC2(C)c3ccccc3CC1C2(C)C.C19CCCN6C1.C59=O.C67=O.CC8.O58 |
C1=CC(=CC=C1C(=O)NC2=CC3=C(C=C2)NC=C3)C(F)(F)F | c14ccc2[nH]ccc2c1.c15ccc6cc1.C6(F)(F)F.O=C35.N34 |
CC(C)N1CCC(C1)CC2=NN3C=C(C=CC3=N2)O | c15nc2ccc(O)cn2n1.N14CCC6C1.CC4C.C56 |
CC(CNC)C(=O)NC12CC3CC(C1)CC(C3)C2.Cl | C126CC3CC(CC(C3)C1)C2.C5C(C)C4=O.CN5.N46.Cl |
C1CC1N2CCN(C(C2)CC3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4F | O=S3(=O)c1ccccc1F.N13CCN4CC15.c16ccccc1.C14CC1.C56 |
CC(C)OC1=CC=C(C=C1)NC(=O)CN(CCC2=CC=C(C=C2)F)C(=O)C | c19ccc(F)cc1.c18ccc5cc1.C7C3=O.CC2=O.N267.C6C9.C4(C)C.N38.O45 |
C1OC2=C(O1)C=C(C=C2)C(CC(=O)NCC(=O)N)C3=CC=CC=C3 | c16ccc2c(c1)OCO2.C3(=O)CC56.c15ccccc1.NC(=O)C4.N34 |
CC(C(C)(C)NC(=O)CC1=CC(=CC=C1)Cl)O | c14cccc(Cl)c1.CC(O)C3(C)C.C2(=O)C4.N23 |
CCSC1=C(N(N=C1)C)C(=O)N2CCNCC2 | c15cnn(C)c14.N12CCNCC1.C24=O.CC3.S35 |
CC1=C(C=CC(=C1)C2=CC=NC(=O)N2)OC | c13ccc4cc1C.c14ccnc(=O)[nH]1.CO3 |
CC(C)C(CNC)C1=CC=CC(=C1)C2CCNCC2 | c14cccc5c1.C3C4C(C)C.C15CCNCC1.CN3 |
CCN(C)C1CCCOCCCC(OC2=CC=C(O1)C=C2)N(C)CC | C15CCCOCCCC6Oc2ccc(cc2)O1.N35C.N46C.CC3.C4C |
CC(C)C1=NN(C=C1N)C2=NC=C(C=C2)Br | c13nn4cc1N.c14ccc(Br)cn1.CC3C |
CC(C)(C)C1=C(C=CC(=C1)OC2CC2)NC | c15ccc4cc16.C6(C)(C)C.C13CC1.CN5.O34 |
C1CCC(C1)(CO)NS(=O)(=O)C2=C(C=C(C=C2)F)N | Nc1cc(F)ccc1S3(=O)=O.C124CCCC1.N23.C4O |
CC(C)CC1CCN(C1)C(=O)CCC2=NNC(=O)CC2 | C3(=O)CCC1=NNC(=O)CC1.C14CCN3C1.CC(C)C4 |
CC1=C(C=C(C=C1)C(=O)NCC(=O)NC2=C(C=CC(=C2)Cl)Cl)C | Cc1ccc7cc1C.c16cc(Cl)ccc1Cl.C5C4=O.C37=O.N35.N46 |
CC=C(C)C(=O)N1CCC2=NN=C(C=C2C1)Cl | N13CCc2nnc(Cl)cc2C1.C=4(C)C3=O.CC=4 |
C1=C(NC(=C(C1=O)OC(F)(F)F)C(F)F)C(F)(F)F | O=c1cc3[nH]c4c12.O2C(F)(F)F.C3(F)(F)F.C4(F)F |
CC1CCC2=C(C1)C=C(S2)C(=O)NC3CCCNC3 | CC1CCc2sc6cc2C1.C15CCCNC1.C46=O.N45 |
CC(C1=CC=C(S1)Cl)C(=O)NCC(COCC2CC2)O | c16ccc(Cl)s1.CC6C2=O.C5C(O)C3.C17CC1.N25.O34.C47 |
CC1=C(C=CC(=C1)Br)OCC(=O)NC2=C(C(=CC=C2)NC(=O)C3CC3)C | Cc1cc(Br)ccc16.c17cccc8c1C.C5C3=O.C49=O.C19CC1.O56.N37.N48 |
CCN(CC(=O)NC1=C(C=CC=C1Cl)Cl)C(=O)C2=CC(=CN2)Br | c16c(Cl)cccc1Cl.c17cc(Br)c[nH]1.C5C2=O.N345.C37=O.CC4.N26 |
COC1=C(C=CC(=C1)NCC2=CC(=C(C=C2)F)Br)F | c13cc5ccc1F.c16ccc(F)c(Br)c1.CO3.N45.C46 |
COCC1(CCCN(C1)C(=O)C2=CC3=C(C=C2)OCCO3)C(=O)O | c17ccc2c(c1)OCCO2.C168CCCN4C1.C6(=O)O.C47=O.CO5.C58 |
CC1=CC(=C(C(=C1OC)S(=O)(=O)Cl)C)OC | c12cc(C)c3c(S(=O)(=O)Cl)c1C.CO2.O3C |
CCC(CC)C(=O)NCC1=CC(=CC=C1)C#CCN | c14cccc(C#CCN)c1.CCC(CC)C2=O.N23.C34 |
CC1=C(C2=CC=CC=C2N1)C(=O)N3C(=C4CCCCC4=N3)N | C3(=O)n1nc2c(c1N)CCCC2.Cc1[nH]c2ccccc2c13 |
CN(CCNC1=CC(=CC=C1)F)CC2=CSC=C2 | c15cccc(F)c1.c16ccsc1.CN24.C2C3.N35.C46 |
CCCNC(C1=CC(=CC(=C1)C)Cl)C2=CC(=C(S2)Cl)C | c15cc(C)cc(Cl)c1.c14cc(C)c(Cl)s1.CCC2.C345.N23 |
CC(C)C(C1=NC2=C(CSC2)C(=O)N1)N | c13nc2c(c(=O)[nH]1)CSC2.CC(C)C3N |
COC1=NC2=C(CCNCC2)C(=N1)N3CCOCC3 | c14nc5c2c(n1)CCNCC2.N15CCOCC1.CO4 |
CC1=CNC(=C1C2=C(C=CC3=CC=CC=C32)OC)C(=O)O | c13ccc2ccccc2c15.c15c(C)c[nH]c14.C4(=O)O.CO3 |
CCC1CC(CN1C(=O)C2=CC=CC=C2C3=CC=CC=C3)OC(=O)C | C16CC4CN13.c15ccccc17.c17ccccc1.C2(C)=O.C35=O.CC6.O24 |
CCCNC(C1CCCOC1)C2=C(C=C(C=C2)F)Cl | c15ccc(F)cc1Cl.C14CCCOC1.CCC2.C345.N23 |
CCOC1=CC=C(C=C1)C#CC2=CC(=C(C=C2)F)F | c14ccc(C#Cc2ccc(F)c(F)c2)cc1.CC3.O34 |
C1=CC(=O)N(C=C1N)CCCN2C=C(C=CC2=O)Br | Nc1ccc(=O)n3c1.n14cc(Br)ccc1=O.C3CC4 |
CC(C)CNC(=O)NC(=O)CN1N=C(N=N1)C2=CC=CC=C2Br | c18ccccc1Br.n17nnc8n1.CC(C)C6.C5(=O)C7.C34=O.N36.N45 |
CCC1=C(N=C(N=C1N2CCCC3(C2)CCC(=O)N(C3)C4CCCC4)C)C | N14CCCC2(CCC(=O)N6C2)C1.c15c4nc(C)nc1C.C16CCCC1.CC5 |
CC(=O)N1CCCC2=C1C=CC(=C2)S(=O)(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F | N14CCCc2cc(S5(=O)=O)ccc21.c16ccc(Cl)c7c1.C7(F)(F)F.CC4=O.N56 |
CC1(CCCOC1)NC2=NC(=NC3=C2NC=N3)Cl | c15nc(Cl)nc2nc[nH]c12.CC14CCCOC1.N45 |
CC(C1=CC=C(C=C1)S(=O)(=O)N(C)C)NCC(COC)O | c16ccc(S5(=O)=O)cc1.C2C(O)C3.C46C.N5(C)C.CO2.N34 |
CC1CCN(C(=N1)C2=CC=C(C=C2)C)CC3=CC=CC=C3 | Cc1ccc(C2=NC(C)CCN23)cc1.c14ccccc1.C34 |
C1C(C2=CC3=C(C=C2C1=O)OCO3)NC(=O)C4=CC=CS4 | N4C1CC(=O)c2cc3c(cc21)OCO3.c15cccs1.O=C45 |
Subsets and Splits