smiles
stringlengths 5
185
| safe
stringlengths 8
648
|
|---|---|
O=c1ncc([N+](=O)[O-])cn1Cc1cccc(Cl)n1 | O=c1ncc([N+](=O)[O-])cn12.c13cccc(Cl)n1.C23 |
CCOc1ccc(C2=C(O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(OC(C)C)cc2)cc1OC | c16ccc(C2=C(O)C(=O)N%10C2%11)cc18.c1%10ccc9cc1.c1%11ccc7cc1.C9(C)C.C5(C)C.CC4.O46.O57.O8C |
Cc1cc(C)c2nc(c3ccc(F)cc3)cc(C(=O)Nc3cccc(C(F)(F)F)c3)c2c1 | Cc1cc(C)c2nc8cc6c2c1.c18ccc(F)cc1.c15cccc7c1.C7(F)(F)F.C46=O.N45 |
CCCCNc1cc(N)nc(C(C)(C)C)n1 | c13cc(N)nc4n1.CCCC2.C4(C)(C)C.N23 |
CC1CCCC1C(=O)N1CCCCC1C1CCCC1=O | N12CCCCC14.CC1CCCC13.C14CCCC1=O.C23=O |
CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(NC(=O)CCCO)C1=S | N16C(=O)C7N(NC(=O)CCCO)C1=S.c15ccc4cc1.C7C3=O.CC6.N35.O4C |
Cc1cc(C2=NNC(=[NH+]C3CC3)SC2)c(C)n1c1ccc2c(c1)OCO2 | Cc1cc(C2=NNC(=[NH+]C3CC3)SC2)c(C)n14.c14ccc2c(c1)OCO2 |
CCOC(=O)C(Cc1ccccc1)NC(=O)CCNc1cc(Cl)ccc1OC | c18cc(Cl)ccc15.C2(=O)C6C9.c19ccccc1.C3(=O)CC7.CC4.O24.N36.N78.O5C |
COCc1nc2nc(C(=O)[O-])cc(=S)n2[nH]1 | c15nc2nc4cc(=S)n2[nH]1.C4(=O)[O-].CO3.C35 |
CCC([NH3+])C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1 | CCC([NH3+])C(=O)C2=O.c17ccccc1.C67C4=O.C5C3=O.N4(C)C.N25.N36 |
CC(=O)Nc1ccc(NCC(=O)NC(C)(C#N)C(C)C)c(C(F)(F)F)c1 | c16ccc7c8c1.C5(C)(C#N)C(C)C.C4C3=O.C8(F)(F)F.CC2=O.N26.N47.N35 |
CNS(=O)(=O)CCNC(=O)Nc1cccc(Br)c1 | c16cccc(Br)c1.S5(=O)(=O)CC4.C23=O.CN5.N24.N36 |
CCOC1(C(=O)CC2CCOCC2)CCCC1 | C145CCCC1.C16CCOCC1.C5(=O)C6.CC3.O34 |
CCONC(=O)C(Br)C(C)C | O1NC(=O)C(Br)C(C)C.CC1 |
OSc1ccc(O)cc1O | c12ccc(O)cc1O.OS2 |
CCN(C(=O)Cc1ccc2[nH]c(=O)c(C)cc2c1)c1cccc(C)c1 | c16ccc2[nH]c(=O)c(C)cc2c1.c15cccc(C)c1.C3(=O)C6.N345.CC4 |
Cc1ccncc1NC(=O)CCBr | Cc1ccncc13.C2(=O)CCBr.N23 |
Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2C)c(C)c1 | Cc1ccc6c(C)c1.c17nnc8n1C.C4(=O)C5.C18CC1.N46.S57 |
CCC(Br)C(=O)NCCSC(F)(F)F | CCC(Br)C1=O.S3C(F)(F)F.C2C3.N12 |
CSC(C)(C)CNS(=O)(=O)c1cccc(CO)c1C | S4(=O)(=O)c1cccc5c1C.C3(C)(C)C2.CS3.N24.C5O |
CCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCCBr)OCCC | CCCCCCCCCCCCCCCC1=O.O2P(=O)([O-])O3.C6C4C2.C3CBr.C5CC.N16.O45 |
CCc1nc(NC)cc(Nc2cc(C)ccc2C)n1 | c16nc3cc4n1.c15cc(C)ccc1C.CC6.N3C.N45 |
CCc1nnsc1C(=O)NC(c1ccc(OC)cc1)C(C)C | c17ccc3cc1.c16nnsc15.C47C(C)C.C25=O.CC6.N24.O3C |
Cc1nc(C)c(C(C)NC(=O)CC(C)(C(=O)[O-])C(C)C)s1 | C2(=O)CC(C)(C(=O)[O-])C(C)C.Cc1nc(C)c4s1.C34C.N23 |
C=C(N[NH2+]N)NC(=O)C(Cc1ccc(C2=CC(Cl)=CCC2)cc1)[NH2+]C(CC)C(=O)[O-] | c16ccc(C2=CC(Cl)=CCC2)cc1.C=C(N3)N[NH2+]N.C3(=O)C4C6.C5(CC)C(=O)[O-].[NH2+]45 |
CN(CCOc1cccc(Cl)c1)C(=O)Nc1cccc(CSC2CCOCC2)c1 | c16cccc(Cl)c1.c19cccc%10c1.C1%11CCOCC1.CN37.C7C5.C34=O.O56.N49.C8%10.S8%11 |
NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccc(Cl)cc4Cl)S1(=O)=O)C(C3)C2 | C129CC3CC(C1)C8C(C3)C2.N16CCCN7S1(=O)=O.c17ccc(Cl)cc1Cl.C5(=O)C6.NC9=O.N58 |
Cc1nc(C)c(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCc4ccccc4C3)CC2)s1 | N16CCc2ccccc2C1.N15CCC%10%11CC1.Cc1nc(C)c9s1.c18cccc(Cl)c1.C%11C6=O.C59=O.C7%10.O78 |
Cc1ccc(C(C)N(C)C(=O)CCSc2ccc(F)cc2)cc1 | Cc1ccc6cc1.c17ccc(F)cc1.C3(=O)CC5.C46C.N34C.S57 |
CC(=O)Nc1ccc(Nc2nc3ccc(C)cc3n3nnnc23)cc1 | c15nc2ccc(C)cc2n2nnnc12.c16ccc7cc1.CC4=O.N46.N57 |
C[NH+]=C(NCc1cccc(OC)c1OC)NCC(c1ccc(OC)cc1)[NH+]1CCOCC1 | c18cccc2c13.c19ccc4cc1.C[NH+]=C(N5)N6.[NH+]17CCOCC1.C6C79.C58.O2C.O3C.O4C |
Cn1cc(Br)cc(NC(=O)OC(C)(C)C)c1=O | Cn1cc(Br)cc5c1=O.C4(C)(C)C.C23=O.N35.O24 |
O=C(CCCc1ccc(Br)s1)NCCOCCO | O=C2CCC6.c16ccc(Br)s1.C5C3.C4CO.N25.O34 |
COc1ccccc1CNc1cc(F)c(F)cc1F | c14cc(F)c(F)cc1F.c12ccccc15.CO2.C35.N34 |
C[NH2+]CC1CCCN1C(=O)C(C)Oc1cccc(C)c1 | c14cccc(C)c1.C16CCCN12.C2(=O)C3C.C[NH2+]5.C56.O34 |
CC(NC(=O)c1ccoc1Br)C(=O)NC1CC1 | c16ccoc1Br.CC4C3=O.C26=O.C15CC1.N24.N35 |
CNS(=O)(=O)c1ccc(N(CCC(C)C)C2CC2)c(N)c1 | S4(=O)(=O)c1ccc5c(N)c1.C3CC(C)C.N356.C16CC1.CN4 |
COc1ccccc1C(CNS(=O)(=O)c1cc(C)ccc1OC)OC | S6(=O)(=O)c1cc(C)ccc14.c13ccccc17.C27C5.CO3.N56.O4C.O2C |
OC1(C2=C(Cc3cc4nc(Cl)nc(N5CCOCC5)c4s3)C=CC[NH2+]2)CC[NH2+]CC1 | OC1(C2=C(C7)C=CC[NH2+]2)CC[NH2+]CC1.c17cc2nc(Cl)nc6c2s1.N16CCOCC1 |
CCCCN(CCCC)C(NC(N)=[NH+]Cc1ccc(Cl)c(Cl)c1)=[NH+]CCCCCC[NH+]=C(NC(N)=[NH+]Cc1ccc(Cl)c(Cl)c1)N(CCCC)CCCC | N23C(NC(N)=[NH+]C6)=[NH+]CCCCCC[NH+]=C(NC(N)=[NH+]C7)N45.c16ccc(Cl)c(Cl)c1.c17ccc(Cl)c(Cl)c1.CCCC2.C3CCC.C4CCC.C5CCC |
COc1cc(C=CC(=O)N2c3cc(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)c(O)cc3CC2C(=O)[O-])ccc1OC1OC(CO)C(O)C(O)C1O | N16c2cc%16c(O)cc2CC1%18.C1%12OC8C(O)C(O)C1O.C1%13OC9C(O)C(O)C1O.C1%14OC%10C(O)C(O)C1O.c1%15cc(C=7)ccc1%17.C=7C6=O.C%18(=O)[O-].CO%15.O%12%16.C%118.O%11%13.C9O.O%14%17.C%10O |
Cc1ccc(CCC(C)C[NH2+]CC(C)C)cc1C | Cc1ccc4cc1C.C4CC(C)C2.C3C(C)C.[NH2+]23 |
COc1ccc(NC(=O)c2ccccc2OC2CCCC2)cc1OCc1ccncc1 | c16ccc9cc18.c1%10ccccc17.c1%11ccncc1.C15CCCC1.C3%10=O.CO6.N39.O57.O48.C4%11 |
N#Cc1ccc2c(c1)CCC(CO)N2 | N#Cc1ccc2c(c1)CCC3N2.C3O |
CCCCCC(C)n1nnc2ccc(C(=O)[O-])cc21 | n14nnc2ccc3cc21.CCCCCC4C.C3(=O)[O-] |
Cc1cccc(OCCCNC(=O)c2ccc(F)cc2Br)c1 | c17ccc(F)cc1Br.Cc1cccc5c1.C4CC6.C37=O.O45.N36 |
C=C(C=CCC(C)C(=O)[O-])CC(C)C | C=C(C=1)CC(C)C.C=1CC(C)C(=O)[O-] |
COc1nc(NCC2CCCN2C(=O)OC(C)(C)C)nc(OC)c1N | c16nc9nc7c1N.C1%10CCCN14.C5(C)(C)C.C34=O.CO6.N89.C8%10.O35.O7C |
Cc1ccc(C(=O)CSc2nnc(c3ccco3)n2Cc2ccccc2)cc1 | Cc1ccc5cc1.c18nnc9n16.c17ccccc1.c19ccco1.C5(=O)C4.S48.C67 |
Cc1ccc(Cl)c(Nc2nc(C(C)(C)C(=O)[O-])cs2)c1 | Cc1ccc(Cl)c4c1.c13nc5cs1.C5(C)(C)C(=O)[O-].N34 |
CCN(CC1CCCO1)C(=O)NCC1(c2ccc(F)cc2)CCCC1 | c1%10ccc(F)cc1.C19%10CCCC1.C18CCCO1.N356.C34=O.CC5.C68.N47.C79 |
CCN(CC)c1ccc(n2c(C)cc(C=C3NC(=O)N(Cc4cccc(C)c4)C3=O)c2C)cc1 | n1%11c(C)cc(C=8)c1C.C1=8NC(=O)N9C1=O.c17ccc%11cc1.c1%10cccc(C)c1.N567.CC5.C6C.C9%10 |
CCCCCCOC(=O)c1ccc(NCc2ccc(CNc3ccc(C(=O)OCCCCCC)cc3)cc2)cc1 | c1%15ccc%13cc1.c16ccc7cc1.c1%14ccc5cc1.CCCCCC9.C%10CCCCC.C4%15=O.C85=O.O49.N%11%13.C%116.C%127.N%12%14.O8%10 |
O=c1ccc(c2ccccc2)nn1CCn1nc2ccccn2c1=O | n14nc2ccccn2c1=O.O=c1ccc5nn13.c15ccccc1.C3C4 |
CC1Oc2cc(N)ccc2NC1=[NH+]Cc1ccccn1 | CC1Oc2cc(N)ccc2NC1=[NH+]C3.c13ccccn1 |
Brc1ccc(CSc2nnc(Cc3ccccc3)n2N=Cc2ccccc2COc2ccccc2)cc1 | c1%11nnc7n1N=Cc1ccccc1%10.Brc1ccc8cc1.c19ccccc1.c15ccccc1.C68.S6%11.C79.C4%10.O45 |
O=C([O-])c1cc(F)c2c(c1)OCCO2 | c13cc(F)c2c(c1)OCCO2.O=C3[O-] |
[NH3+]C(CC=O)C(=O)OCCOC(=O)CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O | c17cc2c(o1)C(=O)c1ccccc1C2=O.[NH3+]C(CC=O)C3=O.C4(=O)CC7=O.C5C6.O35.O46 |
Cc1cc(c2ccccc2)n(c2cc(Cl)ccc2Cl)n1 | c13cc(Cl)ccc1Cl.Cc1cc4n3n1.c14ccccc1 |
Cn1nnnc1SC(=O)c1cccc([N+](=O)[O-])c1 | c12cccc([N+](=O)[O-])c1.Cn1nnnc13.S3C2=O |
Cc1cc(C)c(C(O)CN2CC(C)CC2=O)c(C)c1 | Cc1cc(C)c4c(C)c1.N13CC(C)CC1=O.C4(O)C3 |
CCCCCNc1c(N)c([N+](=O)[O-])nc2ccccc12 | c14c(N)c([N+](=O)[O-])nc2ccccc12.CCCCC3.N34 |
CCOC(=O)c1c(NC(=O)c2cnc3ccccc3n2)sc2c1CCN(C(=O)OCC)C2 | c1%12c%10sc2c1CCN7C2.c1%11cnc2ccccc2n1.C4%12=O.C6%11=O.C57=O.CC8.O48.N6%10.O59.C9C |
CC(=O)Nc1ccc(c2cn3cc(C)ccc3[nH+]2)cc1 | c16cn2cc(C)ccc2[nH+]1.c15ccc6cc1.CC4=O.N45 |
Cc1ccc(N2CCC[NH+](C)CC2CO)cc1 | N13CCC[NH+](C)CC14.Cc1ccc3cc1.C4O |
Cc1c(C(c2cc(Br)ccc2O)c2c(C)n(C)n(c3ccccc3)c2=O)c(=O)n(c2ccccc2)n1C | Cc1c4c(=O)n8n1C.c16c(C)n(C)n7c1=O.c15cc(Br)ccc1O.c17ccccc1.c18ccccc1.C456 |
c1ccc(COc2ccc(C3N=NN=N3)c(OCc3ccccc3)c2)cc1 | c16ccc%10c7c1.c1ccc8cc1.c19ccccc1.C1%10N=NN=N1.C48.O46.O57.C59 |
C[NH+]=C(NCc1ccccc1Cn1cccn1)NCC1CCC[NH+]1Cc1ccccc1 | c17ccccc18.C[NH+]=C(N2)N3.C16CCC[NH+]14.c19ccccc1.n15cccn1.C27.C58.C36.C49 |
CC(C)(c1cc2cccnc2c(c2cccc(c3cccc(S(C)(=O)=O)c3)c2)c1)S(C)(=O)=O | c14cc5c2ncccc2c1.c16cccc(S(C)(=O)=O)c1.CC4(C)S(C)(=O)=O.c15cccc6c1 |
Cc1ccccc1CC(C)NC(=O)c1ccc(Br)c(F)c1 | c14ccc(Br)c(F)c1.Cc1ccccc15.C5C3C.C24=O.N23 |
CCCCOC(=O)c1ccc(c2cnc(OC)c(Cl)c2)c(C)c1 | c16ccc7c(C)c1.c17cnc5c(Cl)c1.CCCC4.C36=O.O34.O5C |
CC(C)(C)c1ccc(C(CC(=O)[O-])NC(=O)CN2Cc3ccccc3C2=O)cc1 | N16Cc2ccccc2C1=O.c17ccc8cc1.C58CC(=O)[O-].CC7(C)C.C4(=O)C6.N45 |
COc1ccc(C(Cc2ccc(c3ccccc3)cc2)C(S)C(=O)NO)cc1 | C5(C6)C(S)C(=O)NO.c14ccc5cc1.c16ccc7cc1.c17ccccc1.CO4 |
Cn1c(SCc2nnc(c3ccccc3Br)o2)nc2sccc2c1=O | Cn1c6nc2sccc2c1=O.c17ccccc1Br.c15nnc7o1.S46.C45 |
CC(=O)N1CC(C(=O)N(C)c2ccc(C(=O)N3CCOCC3)cc2C)C1 | c17ccc9cc1C.N16CCOCC1.N14CC8C1.CC4=O.C58=O.N57C.C69=O |
CC(C)(C)OC(=O)N1CC2CC(C1)c1cc(N)c(N)cc12 | N14CC2CC(C1)c1cc(N)c(N)cc12.CC5(C)C.C34=O.O35 |
Cc1cc(C(=O)C#N)c(S(C)(=O)=O)cc1C | Cc1cc2c(S(C)(=O)=O)cc1C.C2(=O)C#N |
COc1ccccc1c1nc(Cl)c2cc(C)ccn21 | c14nc(Cl)c2cc(C)ccn12.c13ccccc14.CO3 |
O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCOCC1 | c15cccc2c1CCN6C2=O.c17ccc(Br)cc1.N13CCOCC1.O=C3C4.O45.C67 |
CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCCCC3)cc21 | n15cc(S(=O)(=O)c2ccc6cc2)c(=O)c2cc(F)c4cc21.N14CCCCC1.CCC5.C6C |
CCc1[nH]nc(S(=O)(=O)NCc2cccc(OC)c2)c1C(=O)OC | c18[nH]nc(S6(=O)=O)c17.c19cccc4c1.C37=O.CC8.N56.C59.O4C.O3C |
CSc1nnc2c3cc(Br)ccc3n(C)c2n1 | c14nnc2c3cc(Br)ccc3n(C)c2n1.CS4 |
COc1ccc(Cn2c(=O)c3c(C)nccc3c3cc(Br)c(ON(C(=O)OC(C)(C)C)C(C)CC(C)C)c(F)c32)cc1 | n18c(=O)c2c(C)nccc2c2cc(Br)c7c(F)c21.O7N(C4=O)C(C)CC(C)C.c16ccc9cc1.C5(C)(C)C.CO6.C89.O45 |
Nc1nc2ncc(CCc3ccc(C(=O)NC(CCC(=O)Nc4cccc(B(O)O)c4)C(=O)[O-])cc3)c-2c(N)[nH]1 | Nc1nc2ncc%10c-2c(N)[nH]1.C7(CCC6=O)C(=O)[O-].c18cccc(B(O)O)c1.c1%11ccc9cc1.C%10C%11.C59=O.N57.N68 |
COc1c(Cl)cc(C=C(C#N)C(=O)Nc2ccccc2F)cc1Cl | c14c(Cl)cc(C=6)cc1Cl.c15ccccc1F.C=6(C#N)C3=O.CO4.N35 |
CC(CNC(=O)Nc1cc(C(N)=O)ccc1F)N(C)c1ccccc1 | c16cc8ccc1F.c17ccccc1.CC4C5.C23=O.C8(N)=O.N47C.N25.N36 |
CCOC(=O)C1(c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)cc2)CC1 | c1%12ccc8c(S9(=O)=O)c1.c1%13ccc%10cc1.N19CCCCC1.C1%11%13CC1.C5%11=O.C6%12=O.CC7.O57.N6%10.O8C |
Nc1ncc2cc(c3cc(Cl)cc(C(=O)NC4CC4)c3)ccc2n1 | Nc1ncc2cc8ccc2n1.c18cc7cc(Cl)c1.C57=O.C16CC1.N56 |
CC1(C)CC(NC(=O)c2csc(c3cnc(N)nc3)n2)CCO1 | CC1(C)CC5CCO1.c17cnc(N)nc1.c16csc7n1.C46=O.N45 |
Cn1ccc2c3c(c4c(c21)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C4)C1c2ccccc2CC1c1ccccc1-3 | Cn1ccc2c3c(c4c(c21)OC67C=C4)C1c2ccccc2CC1c1ccccc1-3.c17ccc5cc1.c16ccccc1.N15CCOCC1 |
CCCn1cc[nH+]c1CC(CSC1CCCC1)[NH2+]CC | n15cc[nH+]c16.C6C2C4.C17CCCC1.CCC5.S47.[NH2+]23.C3C |
CCOc1cc(C2=C(O)C(=O)N(c3cccc(C)c3C)C2c2cn(C)c3ccccc23)cc(Cl)c1OC | c15cc(C2=C(O)C(=O)N7C28)cc(Cl)c16.c18cn(C)c2ccccc12.c17cccc(C)c1C.CC4.O45.O6C |
O=C([O-])c1ccc(COC2CCCCO2)c([N+](=O)[O-])c1 | c15ccc6c([N+](=O)[O-])c1.C14CCCCO1.O=C5[O-].C36.O34 |
CCOc1ccccc1C(=O)Nc1c(C)nc2sccn2c1=O | c16c(C)nc2sccn2c1=O.c15ccccc17.C37=O.CC4.O45.N36 |
CC(C)C(CO)NC(=O)CCc1cccs1 | CC(C)C3CO.C2(=O)CC4.c14cccs1.N23 |
OC(c1csc2ccccc12)C1CCC1 | c14csc2ccccc12.C13CCC1.OC34 |
Cc1ccc(Cl)cc1NC(=O)CCn1nc(C)c2c(C)n(c3ccccc3)nc2c1=O | n16nc(C)c2c(C)n7nc2c1=O.Cc1ccc(Cl)cc15.c17ccccc1.C4(=O)CC6.N45 |
CS(C)(C)CCOC[NH+]=C([NH+]=C(N)c1ccc(Br)cc1F)C(F)(F)F | O2C[NH+]=C([NH+]=C(N)c1ccc(Br)cc1F)C(F)(F)F.CS(C)(C)CC2 |
CC1(C(=O)N2CCN(C(=O)c3ccoc3)CC2)CCCC1 | N14CCN5CC1.CC16CCCC1.c17ccoc1.C46=O.C57=O |
O=C(CCC1C(=O)N(c2ccc(CCCO)cc2)C1c1ccc(CCC(O)(CO)CO)cc1)c1ccc(F)cc1 | C6CC(O)(CO)CO.C14C(=O)N7C18.c17ccc5cc1.c18ccc6cc1.c13ccc(F)cc1.O=C3CC4.C5CCO |
Subsets and Splits