smiles
stringlengths 9
104
| safe
stringlengths 10
108
|
|---|---|
CC1(CCCN(CC1)CC2=NC=C(C=C2)Br)C | CC1(C)CCCN3CC1.c14ccc(Br)cn1.C34 |
CCC(CC)(CNC(=O)C1=CC(=NC=C1)N2CCN(CC2)C)N | CCC(N)(C4)CC.c16ccnc5c1.N15CCN(C)CC1.C36=O.N34 |
CC(CCSCC1=CC(=C(C=C1)OC)F)N | c12ccc5cc1F.C4CC(C)N.CO2.C35.S34 |
C1CC1C(CNC(=O)C2=CSC(=N2)CC3=CC=C(C=C3)F)N.Cl.Cl | c18ccc(F)cc1.c15csc6n1.NC7C4.C35=O.C17CC1.N34.C68.Cl.Cl |
C1CCN(C(=O)C1)CC(=O)NCC2=NC(=NO2)C3=CC=NC=C3 | N15CCCCC1=O.c16nc7no1.c17ccncc1.O=C3C5.N34.C46 |
CCCNC1=NC(=NO1)C(C(C)(C)C)OC | c14nc5no1.C25C(C)(C)C.CCC3.N34.O2C |
CC1=NC(=NN1)CN(C)C(=O)C2CCN(CC2)S(=O)(=O)C | C16CCN5CC1.Cc1nc7n[nH]1.S5(C)(=O)=O.N34C.C36=O.C47 |
CCCNCC1=C(N=CC(=C1)F)N(C)CC2=CSC(=N2)C | c17cc(F)cnc15.c16csc(C)n1.CCC2.N45C.N23.C37.C46 |
C1CC1N2C=CN(C2=O)CC3=CC(=CC(=C3)F)C#N | N#Cc1cc5cc(F)c1.n14ccn6c1=O.C16CC1.C45 |
CCN(CC)C(=O)C1CCCN(C1)S(=O)(=O)C2=C(C(=CC(=C2)Cl)Cl)O | S6(=O)(=O)c1cc(Cl)cc(Cl)c1O.C17CCCN6C1.N345.C37=O.CC4.C5C |
C1C2C(C2NC(=O)C3=CSC=C3)CN1.Cl | C14C2CNCC12.c15ccsc1.O=C35.N34.Cl |
CC1CCN(CC1)C(=O)N(C)C(C)CO | CC1CCN2CC1.C4(C)CO.C23=O.N34C |
CC1=CC=CC=C1CNC(=O)C2CC(=O)N(C2)C3=C(C=C(C=C3Cl)C)C | Cc1cc(C)c8c(Cl)c1.N18CC6CC1=O.c17ccccc1C.C46=O.N45.C57 |
COC1=C(C=CC(=C1)C(=O)N2CC(C(C2)C3=CC=CC=C3)CN)OC4CCCC4.Cl | c16cc8ccc17.N14CC9C%10C1.c1%10ccccc1.C15CCCC1.C48=O.CO6.C9N.O57.Cl |
CN(C1CC2CCC(C1)N2)C(=O)CCSC3=CC(=C(C=C3)OC)OC | c15ccc9cc16.C18CC2CCC(C1)N2.C7CC4=O.N48C.CO5.S79.O6C |
CCC1=NN(C(=C1)C(=O)N(CCC(=O)O)C(C)(C)C)C | c16cc5n(C)n1.C3CC(=O)O.C4(C)(C)C.C25=O.N234.CC6 |
CC1CC1N2C(=O)C3=C(N(C2=O)CC4CCOC4)SC(=C3C)C=O | Cc1c(C=O)sc2c1c(=O)n5c(=O)n23.C14CCOC1.C15CC1C.C34 |
CC1CCCCN1CC2CCCN(C2)C(=O)CCC3CCNCC3.Cl.Cl | CC1CCCCN14.C15CCCN3C1.C16CCNCC1.C3(=O)CC6.C45.Cl.Cl |
CCC1CCC(CC1)CNC2=CC(=CC3=NC=NN23)C | c15cc(C)cc2ncnn12.C16CCC7CC1.CC6.C47.N45 |
CN1C=C(C=N1)C2=CC(=CC(=C2)CCO)F | c14cc3cc(F)c1.Cn1cc4cn1.C3CO |
COC(=O)C1=C(SC2=C1CCC2)NC(=O)N3CCC(CC3)C(=O)O | c18c6sc2c1CCC2.N15CCC7CC1.C38=O.C45=O.C7(=O)O.CO3.N46 |
C1CN(C(CN1)CC2=CNC3=CC=CC=C32)CC(=O)O | c15c[nH]c2ccccc12.N13CCNCC14.O=C(O)C3.C45 |
CN1C(=CC=N1)CCC(CC2=CC(=CC=C2)Cl)C(=O)O | C2CC(C3)C(=O)O.c13cccc(Cl)c1.Cn1nccc12 |
CC1=NN(C=C1)CC(=O)N2CCC3C(=O)N(CC(=O)N3CC2)CC4=CC(=CC=C4)F | N15CCC2C(=O)N7CC(=O)N2CC1.c18cccc(F)c1.Cc1ccn6n1.C6C5=O.C78 |
C1CCC(C1)N2CCN(CC(C2)O)C3=NOC(=N3)C4CC4 | OC1CN4CCN5C1.c14noc6n1.C15CCCC1.C16CC1 |
CC1=NN2C(=NN=C2C1=NC3=CC=C(C=C3)N)C4=CC=CC=C4 | CC1=Nn2c3nnc2C1=Nc1ccc(N)cc1.c13ccccc1 |
CN(C)CCCNC1=CN=C(C=C1)C(=O)NCC2=CC=CC=C2Cl | c17ccc8nc1.c19ccccc1Cl.C4CC5.CN4C.C38=O.N57.N36.C69 |
CC(=O)N(CCC(=O)N1CCCC1)C2=CC=C(C=C2)Cl | c15ccc(Cl)cc1.C4CC3=O.N13CCCC1.CC2=O.N245 |
CC(C)N(C)CCCCNC1=C(C=CC(=N1)OC)N | c12ccc(N)c6n1.C3CCC4.N45C.C5(C)C.CO2.N36 |
CC(=O)C1=CC2=C(C1)C=C(C=C2OC)Cl | c13cc(Cl)cc2c1C=C(C(C)=O)C2.CO3 |
CC(CCC(=O)O)NC(=O)NCCC1=CC=CC=C1F | CC4CCC(=O)O.c16ccccc1F.C23=O.C5C6.N24.N35 |
CN1C(=C(C(=N1)C2=CC3=CC=CC=C3C=C2)C=O)N | c14ccc2ccccc2c1.Cn1nc4c(C=O)c1N |
COC1=CC=C(C=C1)NC(=O)NC=CC2=CC=CO2 | N4C=Cc1ccco1.c15ccc6cc1.C34=O.CO5.N36 |
CCC(C)(C(=[Si])C)NC1=CC=CC2=C1CC3=CC=CC=C32 | c14cccc2c1Cc1ccccc1-2.CCC3(C)C(C)=[Si].N34 |
CCCCCN1C(=C2C=CC=CC2=N1)C(=O)NC34CC5CC(C3)CC(C5)C4 | n17nc2ccccc2c16.C125CC3CC(CC(C3)C1)C2.CCCCC7.C46=O.N45 |
CCOC(=O)C1=C(SC2=C1CCN(C2)C(=O)OC)NC(=O)C3=CC=CC=C3C | c19c8sc2c1CCN6C2.c1%10ccccc1C.C39=O.C5%10=O.C46=O.CC7.O37.N58.O4C |
C1COC2=C(C1NC3=CC=CC=C3Br)C=C(C=C2)Br | Brc1ccc2c(c1)C(N3)CCO2.c13ccccc1Br |
COC1=CC=CN2C1=CN=C2C3(CCC3)CN | c14cccn2c6ncc12.C156CCC1.CO4.C5N |
CC(C)C(C(=O)NC1=C(C(=CC=C1)Cl)Cl)S | c13cccc(Cl)c1Cl.CC(C)C(S)C2=O.N23 |
C1=CC(=C(C=C1C2=NOC(=C2CO)C3=C(C=C(C=C3)F)F)F)F | c14ccc(F)c(F)c1.c15ccc(F)cc1F.c13c4noc15.OC3 |
CC1=C(C=C(C=C1)F)C2CC(CCC2CN)C(C)C | Cc1ccc(F)cc14.C14CC2CCC13.C2(C)C.C3N |
CC1=NC(=NC(=N1)N2CCC(CC2)C(=O)NCC3=CC=CC=C3C#N)NC | c16nc7nc(C)n1.c19ccccc1C#N.N17CCC8CC1.C48=O.CN6.N45.C59 |
C1=CC2=C(C(=C1)N)N=C(C=C2)CC(=O)NC3=CC(=CC=C3)F | Nc1cccc2ccc6nc12.c15cccc(F)c1.C6C4=O.N45 |
CCC1C2CNCC2CN1CC3=C(C=C(C=C3)C#N)C | C14C2CNCC2CN13.c15ccc(C#N)cc1C.CC4.C35 |
CC1CCC2C(C1)OC(CC2(C)NC(=O)CCOC)C3=CC=CC=C3N4CCCCC4 | C15(C)CC7OC2CC(C)CCC21.c17ccccc16.N16CCCCC1.C4CC3=O.CO4.N35 |
C1=CC(=C(C(=C1)F)C(=O)NC2=CC=C(C=C2)CN3C=NC=N3)O | c15c(O)cccc1F.c14ccc7cc1.n16cncn1.O=C35.N34.C67 |
CCCN=C1CCCC2=C1C=C(C(=O)N2)C3=NC(=CS3)C4=CC=NC=C4 | CCCN=C1CCCc2[nH]c(=O)c5cc21.c15nc6cs1.c16ccncc1 |
CC1=C(C(=NN1CC(C)C)C)CC(=O)NCCC2=CC=C(C=C2)C(F)(F)F | Cc1nn4c(C)c15.c16ccc7cc1.C4C(C)C.C5C2=O.C7(F)(F)F.C3C6.N23 |
CC1=CC(=C(C=C1Cl)OC)NC(=O)CSCC2=CC=C(C=C2)C(=O)O | c13cc(Cl)c(C)cc16.c18ccc7cc1.C2(=O)C4.C7(=O)O.CO3.N26.S45.C58 |
B1(OC(C(O1)(C)C)(C)C)C2=C3C(=NC=C2)C=CC(=N3)OC | c14ccc2nccc(B3OC(C)(C)C(C)(C)O3)c2n1.CO4 |
CC1=CC(=CC=C1)OCC(=O)N2CCS(=O)(=O)CC2 | N13CCS(=O)(=O)CC1.Cc1cccc5c1.C4C3=O.O45 |
COC1=CC=CC2=C1CC(N2)CC(=O)O | c13cccc2c1CC4N2.C4C(=O)O.CO3 |
CNC(C1CCOC1)C2=CC(=C(C=C2)OC)Cl | c15ccc2c(Cl)c1.C14CCOC1.C345.CN3.O2C |
CC1=NC=CC2=C1C(=O)OC2(C3=NC(=CC(=N3)OC)OC)O | c14cc5nc(C2(O)OC(=O)c3c2ccnc3C)n1.CO4.O5C |
CC1(CN(C1)CC2=CN(N=C2)C3=CC=CC=C3)O | CC1(O)CN4C1.c15cnn6c1.c16ccccc1.C45 |
CC1=C(SC(=N1)N2CCC(CC2)N(C)C)CNCC(C)C | Cc1nc5sc17.N15CCC6CC1.C4C(C)C.N6(C)C.C37.N34 |
CN1C(=CC(=N1)C(=O)N2CCN(CC2)C3CCOC3)C(F)(F)F | Cn1nc6cc17.N14CCN5CC1.C15CCOC1.C7(F)(F)F.C46=O |
CN1CCC(C1)NS(=O)(=O)C2=CC(=CC(=C2F)C(=O)O)Br | S3(=O)(=O)c1cc(Br)cc5c1F.CN1CCC4C1.C5(=O)O.N34 |
CCOC(C1=CC=CC=C1)C2=CN=C3N2C=CC=C3 | c15cnc2ccccn12.c16ccccc1.C456.CC3.O34 |
CCN(CCBr)C(=O)C1=C(N=C(C=C1)C)C | c15ccc(C)nc1C.N234.C4CBr.C25=O.CC3 |
CC.CC(C)(COC1=CC=CC=C1)C(C)(C)OC | C2(C)(C)C(C)(C)C3.c14ccccc1.CO2.O34.CC |
CC(C)C(CNC(=O)C(C)N1C=NC=N1)N2CCC3=CC=CC=C3C2 | N14CCc2ccccc2C1.CC(C)C4C5.C3(=O)C6C.n16cncn1.N35 |
CC1CCCCC1N(C)CC(C2=CC(=CC(=C2)C)C)NC | c15cc(C)cc(C)c1.C14CCCCC1C.C25C3.N34C.CN2 |
CCC1=NN(C(=C1Br)CC(C(C)CC)O)C | c12nn(C)c3c1Br.C3C(O)C(C)CC.CC2 |
C1CCCN(CC1)C(=O)CSC2=NC3=C(S2)C=CC(=C3)Cl | c15nc2cc(Cl)ccc2s1.N13CCCCCC1.O=C3C4.S45 |
C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=NC4=CC=CC=C4C=C3.Cl | c15ccc2ccccc2n1.N13CCN4CC1.c16ccccc1.O=C35.C46.Cl |
CCC1=CN=C(N=C1)N2CCOC3CN(CCC3C2)CC4=NC=CN4C.C(=O)(C(F)(F)F)O | N16CCOC2CN5CCC2C1.c18cnc6nc1.c17nccn1C.O=C(O)C(F)(F)F.CC8.C57 |
CN1C(=NNC1=S)C2=NC(=CC=C2)C(=O)N(C)C | c14cccc5n1.c15n[nH]c(=S)n1C.CN3C.C34=O |
CC1=C(SC(=C1)C(=O)C2=CC3=C(C=C2)OCCC3)Br | c15ccc2c(c1)CCCO2.Cc1cc4sc1Br.C45=O |
CC1=CC(=C2C=CC(=CC2=N1)OC)N(CCO)CCO | c13ccc2c6cc(C)nc2c1.N456.C4CO.C5CO.CO3 |
CN(C)C(CNC(=O)C1(CCCC1)C2=CC=CS2)C3=CSC=C3 | C168CCCC1.c18cccs1.c17ccsc1.C47C5.CN4C.C36=O.N35 |
CC(=O)N1CCCC1C2=CC=CC(=N2)CN3CCOCC3 | c16cccc5n1.N13CCCC16.N14CCOCC1.CC3=O.C45 |
CC(C(=O)NC(C1=CC=CC=C1OC)C2=CC=CO2)Cl | c13ccccc16.C2(=O)C(C)Cl.c15ccco1.C456.CO3.N24 |
CC.CC.CC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)N | CC(=O)C23N.c12ccccc1.c13ccccc1.CC.CC |
CCCC(C)N(C)CC1=NC2=C(C=CC=C2O1)N | c15nc2c(N)cccc2o1.CCCC3C.N34C.C45 |
C1CCC2(CN(CCO2)S(=O)(=O)C3=CC=CC(=C3)F)C(C1)NCC4=CN=CC=C4 | N14CCOC2(CCCCC25)C1.O=S4(=O)c1cccc(F)c1.c16cccnc1.N35.C36 |
C1CC(N(C1)C(=O)C2=C(C=CC(=C2)F)Br)C3=CC=CC=C3 | c13cc(F)ccc1Br.N12CCCC14.c14ccccc1.O=C23 |
C1CN(CCN1)S(=O)(=O)C2=C(C=CC(=C2)N=O)SC3=CC(=CC=C3)Cl | O=Nc1ccc4c(S3(=O)=O)c1.c15cccc(Cl)c1.N13CCNCC1.S45 |
CC1=CN=C(S1)C(C)CNC(C)CC(C)C | Cc1cnc4s1.C3(C)CC(C)C.C4(C)C2.N23 |
CC1=CC(=C2C=C(C=CC2=N1)C(=O)OC(C)C)NC(=O)C3=C(OC=C3)C | Cc1cc6c2cc8ccc2n1.c17ccoc1C.C47=O.C38=O.C5(C)C.N46.O35 |
CC1=NN=C(S1)NC(=O)C2CC(=O)N(C2)C3=CC=CC=C3 | C16CC(=O)N7C1.Cc1nnc5s1.c17ccccc1.C46=O.N45 |
CC(CC1=CC(=C(C=C1)N(C)CCOCC2CC2)F)N | c18ccc6c(F)c1.CC(N)C8.N56C.C5C3.C17CC1.O34.C47 |
CC(C1=NC(=NO1)C(C)(C)C)NCC2=CC(=CC(=C2)F)F | c16cc(F)cc(F)c1.c14nc5no1.C5(C)(C)C.CC24.N23.C36 |
C#CCN(CC1CC1)C2=NC3=CC=CC=C3C(=C2)CO | c15cc7c2ccccc2n1.C#CC3.N345.C16CC1.C46.C7O |
CCC(C)C1=CC=CC(=C1)CC(=O)C2CC3CCC2C3 | c15cccc6c1.C14CC2CCC1C2.CCC5C.C6C4=O |
CCN(C1=CC=CC=C1)C(=O)CCN(C2=CC=CC=C2OC)S(=O)(=O)C | c18ccccc13.c17ccccc1.C2(=O)CC5.S6(C)(=O)=O.N247.N568.CC4.O3C |
CCCNC(CC)C1CCCC(C1C)C | C14CCCC(C)C1C.C34CC.CCC2.N23 |
CC1(CCN(CC1)C(=O)CN2N=C(N=N2)C3=CSC=C3)O | CC1(O)CCN4CC1.n15nnc6n1.c16ccsc1.C4(=O)C5 |
CC(C1=CC(=CC=C1)OC)NCC2CN(CCO2)C3=C(C=C(C=C3)F)F.Cl | c17ccc(F)cc1F.c14cccc9c1.C18CN7CCO1.C59C.CO4.N56.C68.Cl |
CC1=CC(=CC(=C1)N2CC(CC2=O)C(=O)NCCN3CCOCC3)C | Cc1cc8cc(C)c1.N18CC7CC1=O.N16CCOCC1.C47=O.C5C6.N45 |
C1C2=C(C=CC(=C2)N3C=NN=C3)OCN1C4=CC(=CC=C4)Cl | N15COc2ccc6cc2C1.Clc1cccc5c1.n16cnnc1 |
C1CN(CCN1C2=C(C=CC=N2)N)C3=C(C=CC=N3)Cl | Nc1cccnc13.N13CCN4CC1.c14ncccc1Cl |
C1CCN(CC1)C(=O)CCNCC2=C(C=C(C=C2)F)Br | c15ccc(F)cc1Br.N12CCCCC1.O=C2CC3.N34.C45 |
CCCC1OCC(CO1)C2=CC(=CC=C2)F | C13OCC4CO1.c14cccc(F)c1.CCC3 |
CC1=CC(=CC=C1)CCC2=NC3=C(N2)C=C(C(=C3)C)C | c14nc2cc(C)c(C)cc2[nH]1.Cc1cccc5c1.C5C4 |
CCCC1=C(SC(=N1)CC(C)C)C(C)(C)O | c12nc3sc14.C3C(C)C.C4(C)(C)O.CCC2 |
CCC1(CN(C(CN1)(C)C)CC2=CC(=C(C=C2)Cl)Cl)CC | C145CN3C(C)(C)CN1.c16ccc(Cl)c(Cl)c1.CC4.C5C.C36 |
CCCNCC1=C(OC=C1)CN2CCC(SCC2)(C)C | N14CCSC(C)(C)CC1.c16ccoc15.CCC2.N23.C36.C45 |
CC1=NN(C=C1)CC(=O)NC2=CC=C(C=C2)N | c14ccc(N)cc1.Cc1ccn5n1.C5C3=O.N34 |
CCOC1=CC=CC(=C1)CNC2=CC=CC=C2OCC(C)C | c15cccc9c1.c18ccccc16.C4C(C)C.CC3.O35.C79.N78.O46 |
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