smiles
stringlengths 9
104
| safe
stringlengths 10
108
|
|---|---|
CC1=C(C(=CC=C1)C(=O)N(CC(=O)N)C(C)C)O | Cc1cccc5c1O.C3C(N)=O.C25=O.N234.C4(C)C |
CCC1CCC(CC1)C(C2=C(C=NN2CCOC)Br)N | C16CCC7CC1.c15c(Br)cnn14.C57N.C4C3.CC6.O3C |
CC(C)CCC(C1=CC2=C(C=C1)NC(=O)CC2)Cl | c13ccc2c(c1)CCC(=O)N2.CC(C)CCC3Cl |
CC1=CC(=C(C=C1)NS(=O)(=O)C2=CNC(=O)C=C2)Br | S3(=O)(=O)c1ccc(=O)[nH]c1.Cc1ccc4c(Br)c1.N34 |
CCOC(=O)C(COC1=CC=CC=C1CO)(C2CC2)NC | C2(=O)C67C4.c15ccccc18.C17CC1.CC3.O23.O45.C8O.N6C |
CN1C=CN=C(C1=O)NC(CN)C2CCCCC2 | Cn1ccnc4c1=O.C15CCCCC1.C35CN.N34 |
CCC(CCN)N1CCCC(CC1)(C)C | N12CCCC(C)(C)CC1.CCC2CCN |
C1=CC(=CC(=C1)O)CNC(=O)C2=CC(=C(S2)C(=O)O)Br | c16cccc(O)c1.c14cc(Br)c5s1.O=C24.C5(=O)O.N23.C36 |
CN1C(=CC=N1)C(=O)NC2=CC(=CC=C2)N(C)C | c14cccc5c1.c16ccnn1C.CN4C.C36=O.N35 |
COC1=NC=C(C=C1)CNC(=O)NC2CCSC3=C2C=C(C=C3)F | N5C1CCSc2ccc(F)cc21.c16ccc8cn1.C45=O.CO6.C78.N47 |
C1=NN(N=C1NC(=O)CCCCl)CC(=O)O | n14ncc3n1.C2(=O)CCCCl.O=C(O)C4.N23 |
CC1=CC(=C(C=C1)C2=NN3C(NC3=N2)C4=CN=CS4)C | c14nc2n(n1)C(c1cncs1)N2.Cc1ccc4c(C)c1 |
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)NC(=O)C(CO)C(F)(F)F | C2(=O)C(CO)C(F)(F)F.c15ccc3cc1.c14ccccc1.O=C45.N23 |
CC(C(=O)NC1=NC=NN1)OC2=CC=CC=C2Cl | c14ccccc1Cl.CC3C2=O.c15ncn[nH]1.O34.N25 |
COC(=O)CNC1=CC=C(C=C1)F.COC(=O)C1=C(C=CC(=C1)Cl)Cl | c16cc(Cl)ccc1Cl.c15ccc(F)cc1.C2(=O)C4.C36=O.CO2.N45.CO3 |
CCCN(CCC)CC1=CC=CC=C1C2=NC(=CS2)CCN | c16ccccc17.c17nc5cs1.CCC2.N234.C3CC.C5CN.C46 |
C1CC1N2C(=NN=N2)SCC(=O)NCC(=O)NC3=CC=C(C=C3)Cl | c16ccc(Cl)cc1.c18nnnn17.O=C2C5.C4C3=O.C17CC1.S58.N24.N36 |
C1=C(NN=C1)CNC2=C(C=C(C=N2)N)Cl | Nc1cnc4c(Cl)c1.c15ccn[nH]1.N34.C35 |
CC1=CC(=C(O1)C)C(C)NCCOCC(F)(F)F | Cc1cc6c(C)o1.C3C(F)(F)F.C46C.C5C2.N45.O23 |
CNCCC1=NOC(=N1)C2=COC3=CC=CC=C32 | c16coc2ccccc12.c15noc6n1.C4C5.CN4 |
C1COC(O1)CC(CC2=CC(=C(C=C2)F)Br)N | c13ccc(F)c(Br)c1.NC(C2)C3.C12OCCO1 |
CN(CC1=CC=C(C=C1)Br)C2=NC=CN=C2C#N | c13nccnc1C#N.c14ccc(Br)cc1.CN23.C24 |
CCC1=CC2=C(NCC23CN(C3)C(=O)C)N=C1 | c14cnc2c(c1)C1(CN2)CN3C1.C3(C)=O.CC4 |
CC1=C(C=C(C=N1)Cl)NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C | S2(=O)(=O)c1ccc4cc1.Cc1ncc(Cl)cc13.C4(C)(C)C.N23 |
C1CCN(C(C1)C(=O)O)CC2=C(C=CC=C2Cl)F | c14c(F)cccc1Cl.C13CCCCN12.O=C3O.C24 |
CC1C(=O)NC2(CCCC2)C(=O)N1CC3CCC=CC3 | CC1C(=O)NC2(CCCC2)C(=O)N13.C14CC=CCC1.C34 |
COC1=CC=C(C=C1)OCCC(CO)(CO)C2CCCC2 | C3CC6(CO)CO.c14ccc5cc1.C16CCCC1.CO4.O35 |
CC1CCCCC1N(C)C2=C(C=CC=C2N)C(=O)O | c12c4cccc1N.CC1CCCCC13.N23C.C4(=O)O |
CCS(=O)(=O)C1CSCCN1C(=O)C2=CC(=CC(=C2)Br)Cl | CCS(=O)(=O)C1CSCCN12.c13cc(Cl)cc(Br)c1.C23=O |
CC1(CCSCC1NCC(=O)N(C)C)C | C14CSCCC1(C)C.C2(=O)C3.CN2C.N34 |
CC(C)C1=NN=C(S1)NC(=O)C2=CN(N=N2)CC3=CC=CC=C3 | c18nnc5s1.c16cn7nn1.c19ccccc1.CC8C.C46=O.N45.C79 |
C1CC2C(C1)C2C(=O)NCC3=CC=CC=C3N | Nc1ccccc16.C15C2CCCC12.C35=O.C46.N34 |
CC1C(CCO1)C(CC2=CC=C(S2)Br)NC | c13ccc(Br)s1.C14CCOC1C.C24C3.CN2 |
CC1=NOC(=N1)CCNC2=CC=C(C=C2)N | c14ccc(N)cc1.Cc1noc5n1.C5C3.N34 |
CC(C)CCC(=O)NC1=CC=C(C=C1)N2C=NN=N2 | CC(C)CCC3=O.c14ccc5cc1.n15cnnn1.N34 |
CC1=CSC(=C1)C=CC(=O)NC2C3CCN(C2CC4=CN=CC=C4)CC3 | C15C2CCN(CC2)C17.Cc1csc(C=6)c1.c18cccnc1.C=6C4=O.N45.C78 |
CC1=C(C=CO1)C2=NN=C(O2)SCC(=O)NC(=O)NCCC(C)C | Cc1occc18.c18nnc7o1.C5CC(C)C.C6C2=O.C34=O.S67.N23.N45 |
CC(=O)OC1CC(N(C1)C(=O)OC(C)(C)C)COC2=CC=CC=C2 | C18CC%10N5C1.c19ccccc1.C7(C)(C)C.CC3=O.C45=O.O38.C6%10.O69.O47 |
CCOC(=O)C1=CSC(=N1)NCCC(=O)N2CCCC2 | c18csc7n1.C6CC4=O.N14CCCC1.C38=O.CC5.O35.N67 |
CCOC1=CC=CC=C1NC(=O)CCC2=CSC=N2 | c14ccccc15.C2(=O)CC6.c16cscn1.CC3.O34.N25 |
CC(C)(C)OC(=O)N1CCCC1C(=O)NS(=O)(=O)C2=CC=C(C=C2)C=C | C=Cc1ccc(S7(=O)=O)cc1.C18CCCN15.C6(C)(C)C.C48=O.C35=O.N47.O36 |
CC1=CC(=CC(=C1)NC(=O)C2=C(C=CC(=C2)N3CCCCS3(=O)=O)Cl)C | Cc1cc5cc(C)c1.c17cc6ccc1Cl.N16CCCCS1(=O)=O.C47=O.N45 |
CC(CN1C=NN=C1C2=CC(=CC=C2)N3CC(=CC=C3)C4=CC=NC=C4)O | N14C=CC=C(c2ccncc2)C1.c16cccc4c1.n15cnnc16.CC(O)C5 |
COCCN1C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)N | n14c2cc(N)ccc2c2ccc(N)cc21.C3C4.CO3 |
C1=CC(=C(N=C1CC#N)OC(F)(F)F)C#N | c13ccc(C#N)c2n1.O2C(F)(F)F.N#CC3 |
C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)N3CCCC(C3)C(=O)N | c17cccc(S5(=O)=O)c1.C16CCCN4C1.N15CCCCCC1.NC6=O.C47=O |
CCC1=NN(C(=C1Cl)CN2C=CC3=C2C=C(C=C3)CN)C | n14ccc2ccc7cc21.c15nn(C)c6c1Cl.CC5.C46.C7N |
C1=CC=C(C(=C1)OCC(C2=CC=C(C=C2)F)C(=O)O)F | c13ccccc1F.c14ccc(F)cc1.O=C(O)C4C2.O23 |
CC1CCCN(C1)C(=O)C2=CN=C(N=C2)NCC3=CC4=C(C=C3)OCO4 | c19ccc2c(c1)OCO2.CC1CCCN5C1.c18cnc7nc1.C58=O.N67.C69 |
C1CN(CCC1NC2=NC=C(C=N2)F)C(=O)C3=COC=C3 | N13CCC5CC1.c14ncc(F)cn1.c16ccoc1.O=C36.N45 |
CCC1=NC2=C(C(=N1)[NH2+]CCOC)OC3=CC=CC=C32 | c17nc6c2oc3ccccc3c2n1.C5C4.CC7.[NH2+]56.O4C |
CC(=O)NC1=CC=C(C=C1)NC(=O)CCN2C(=O)C3=CC=CC=C3S2(=O)=O | N18C(=O)c2ccccc2S1(=O)=O.c16ccc7cc1.C5(=O)CC8.CC4=O.N46.N57 |
C1CCOC(C1)N2C=NC3=C2C=C(C(=C3)CN)F | c14cc2ncn5c2cc1F.C15CCCCO1.NC4 |
CC1=CC(=O)N(C(=O)N1C(F)F)C2=C(C=C(C(=C2)C(=O)[O-])Cl)F | Cc1cc(=O)n5c(=O)n14.c15cc3c(Cl)cc1F.C3(=O)[O-].C4(F)F |
CCCCN1CC(=CC)C2C1C(C3C(C2)OC(O3)(C)C)O | C1=4CN3C2C1CC1OC(C)(C)OC1C2O.C3CCC.CC=4 |
C1=CC(=C2C(=C1)C(=O)NC2=O)C3=CC=NC=C3 | O=C1NC(=O)c2c3cccc21.c13ccncc1 |
C1CC2C(C1)OCCN2C(=O)C3=CN(N=N3)C4=CC=CC=C4Cl | N13CCOC2CCCC21.c15ccccc1Cl.c14cn5nn1.O=C34 |
CCC1=CN=C(S1)C(C)NC(=O)CC2(CCC2)N | c15cnc6s1.C17(N)CCC1.C3(=O)C7.C46C.CC5.N34 |
COC1=C(C=CC(=C1)Cl)CN2CC3=CC=CC=C3N=C2N.Cl | N14Cc2ccccc2N=C1N.c13cc(Cl)ccc15.CO3.C45.Cl |
CC1=CC(=C(C=C1O)C)NS(=O)(=O)C2=CN=CC=C2 | Cc1cc4c(C)cc1O.S3(=O)(=O)c1cccnc1.N34 |
CCN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(O2)CNC | S5(=O)(=O)c1ccc6o1.c17ccccc1.N235.CC2.C37.C46.N4C |
CCC1(CC2CCC1N2C3CCOCC3)C(=O)NCC4=CC=CC=N4 | C168CC2CCC1N25.c17ccccn1.C15CCOCC1.C36=O.CC8.N34.C47 |
CC1C(C(=O)N(C1=O)C2(CCCCC2)CN)C | CC1C(=O)N4C(=O)C1C.C134CCCCC1.C3N |
C1CCNC(=O)C(C1)N(CC2CCC2)S(=O)(=O)C3=CC=C(C=C3)Cl | S3(=O)(=O)c1ccc(Cl)cc1.O=C1NCCCCC14.C15CCC1.N234.C25 |
CC1=CC=CC2=NC(=CN12)CNC(=O)N(CCO)C3CC3 | Cc1cccc2nc9cn12.C45=O.N578.C7CO.C18CC1.C69.N46 |
CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C(=O)NC3=NN=C(S3)C4CC4 | n19c(C)cc8c1C.c16ccc9cc1.c17nnc%10s1.C58=O.C1%10CC1.CO6.N57 |
CCOC1=C(C=C(C=C1)C(=O)NCC2=NC3=CC=CC=C3N2)OC | c1%10nc2ccccc2[nH]1.c16ccc9cc17.C49=O.CC5.O56.N48.C8%10.O7C |
CC1CN(CC(O1)CN)C(=O)NC2=CC=C(C=C2)OC | N14CC7OC(C)C1.c15ccc6cc1.C34=O.CO5.N36.C7N |
C1CC2=C(C3=C(C=C2)C(=O)N(C3)C4CCC(=O)NC4=O)NC1 | N15Cc2c(ccc3c2NCCC3)C1=O.O=C1CCC5C(=O)N1 |
CNC1=C(C=CC=C1F)C(=O)NC2=CC(=C(C=C2)F)C#N | c14ccc(F)c(C#N)c1.c13c5cccc1F.C25=O.CN3.N24 |
CCCN(C1CCNCC1)C(=O)C(C)OC2=CN=CC=C2.Cl.Cl | c14cccnc1.C16CCNCC1.C2(=O)C3C.CCC5.N256.O34.Cl.Cl |
CC(C)CCN1C=CC2=CN=C(N(C2=C1N)C3=C(C=C(C=C3)C4=CN(N=C4)C)OC)N | N15C(N)=NC=C2C=CN4C(N)=C21.c13cc6ccc15.c16cnn(C)c1.C4CC(C)C.CO3 |
COC1=C(C=C(C=C1)C(=O)NCC2=CC3=C(C=C2)OCO3)OC | c19ccc2c(c1)OCO2.c15ccc8cc16.C48=O.CO5.N47.C79.O6C |
CC1=NC(=C(C=C1)OC)NC(=O)N2CCCC(CC2)S(=O)(=O)C | N13CCCC(S(C)(=O)=O)CC1.c14ccc(C)nc15.C23=O.CO4.N25 |
CN(CC1=CSC(=C1)Br)C2=CC=C(C=C2)C(=S)N | c13ccc(C(N)=S)cc1.c14csc(Br)c1.CN23.C24 |
CC1(CN(CCN1CC2=CC=CC=C2)C3=NCCN3C)C | CN1CCN=C1N1CCN3C(C)(C)C1.c14ccccc1.C34 |
COC1=CC=CC(=C1)NC(=O)COC(=O)CC2=CC3=C(CCCC3)C=C2 | c19ccc2c(c1)CCCC2.c17cccc8c1.C5(=O)C6.C4(=O)C9.CO7.N58.O46 |
CC1=C(C2=C(C=C1)NC(=N2)CCC(=O)N3CC4CCN(C4C3)C)C | Cc1ccc2[nH]c6nc2c1C.N15CC2CCN(C)C2C1.C6CC5=O |
C1CC(CCC1CC(=O)N2CCC(C2)(C(=O)O)F)C(F)(F)F | C14CCC5CC1.N12CCC3(F)C1.O=C2C4.C5(F)(F)F.C3(=O)O |
CCC(CC)C(C)N1CC(OC(C1)C)C | N12CC(C)OC(C)C1.CCC(CC)C2C |
CC1=CC(=CC(=C1OCC(=O)O)C)C(=O)NCC(C)(C2=CC=CO2)O | Cc1cc7cc(C)c15.C6C8(C)O.c18ccco1.C4C(=O)O.C37=O.N36.O45 |
C1CC(CCC1CSC2=CC=CC(=C2)C(F)(F)F)OC(=O)N | C14CCC6CC1.c18cccc7c1.C7(F)(F)F.NC3=O.O34.C56.S58 |
CC1=C(C(=NC=C1N)N2CCN(CC2)C(=O)OC(C)(C)C)Br | Cc1c(N)cnc6c1Br.N16CCN4CC1.C5(C)(C)C.C34=O.O35 |
CCNC1=CN=CC(=N1)N2C=C(C=N2)C | c14cncc5n1.n15cc(C)cn1.CC3.N34 |
CCN1CCN(CC1)C2=NC=NC3=C2OC4=C3C=C5CCCCC5=N4 | c16ncnc2c1oc1nc3c(cc12)CCCC3.N15CCN6CC1.CC5 |
C1CCCN(CC1)CCNC2=NN=C(C=C2)S(=O)(=O)C3=CC=CC=C3 | O=S(=O)(c1ccccc1)c1ccc5nn1.N14CCCCCC1.C3C4.N35 |
CC(CCN(C)C)NC1=C(C(=NS1)N)C2=CC=NC=C2 | c14snc(N)c15.c15ccncc1.CC2CC3.N3(C)C.N24 |
CCOC1=CC=C(C=C1)N2C(CNCC2(C)C)C | N15C(C)CNCC1(C)C.c14ccc5cc1.CC3.O34 |
CC(C)CC1CCCC(C1)(C2=CC=C(C=C2)OC)O | C15(O)CCCC4C1.c13ccc5cc1.C4C(C)C.CO3 |
C1=CC=C(C=C1)C(CC2=NC=NN2)(C(C(=O)N)(F)F)O | NC(=O)C(F)(F)C3(O)C2.c13ccccc1.c12ncn[nH]1 |
CCN(CC)C1CN(CC1O)C(=O)OC(C)(C)C | C17CN3CC1O.C4(C)(C)C.N567.C23=O.CC5.C6C.O24 |
CCCCC1=C(C2=CC=CC=C2N1S(=O)(=O)C3=CC=C(C=C3)C)C(=O)O | c14c3c2ccccc2n1S(=O)(=O)c1ccc(C)cc1.CCCC4.C3(=O)O |
CC=C1C=CC(=CC1=CC)CNCC2=CC=C(C=C2)N | CC=c1ccc5cc1=CC.c16ccc(N)cc1.C35.N34.C46 |
COC1=CC2=C(C=C1)OCCC2NC3=CN=CC=C3 | c13ccc2c(c1)C(N4)CCO2.c14cccnc1.CO3 |
CN1C(=CN=C1CNCC2CCCCC2)Cl | Cn1c(Cl)cnc14.C15CCCCC1.C24.N23.C35 |
CC1=NN=C(C=C1)C2=CC=C(C=C2)CC3CO3 | Cc1ccc6nn1.c16ccc5cc1.C14CO1.C45 |
COC1=CC=C(C=C1)S(=O)(=O)C2C3C=CC(C2C(=O)O)O3 | c14ccc(S(=O)(=O)C2C3C=CC(O3)C25)cc1.C5(=O)O.CO4 |
CCCC(C(=O)N1CCCCC1)N(C)C(=O)OC(CC(C)C)C(=O)O | C5(CC(C)C)C(=O)O.CCCC6C3=O.N13CCCCC1.N46C.C24=O.O25 |
C1CSCC1C(C2=CC(=C(C=C2)F)C(F)(F)F)O | c13ccc(F)c4c1.C12CCSC1.C4(F)(F)F.OC23 |
CCN(C)C(=O)CC1(CCNC1)C(=O)N(C)CC | C167CCNC1.C2(=O)C7.N24C.C36=O.N35C.CC4.C5C |
Subsets and Splits