smiles
stringlengths 5
185
| safe
stringlengths 8
648
|
|---|---|
c1ccc(Cn2nnc3c2-c2ccccc2-c2c(n[nH][n+]2Cc2ccccc2)-c2ccccc2-3)cc1 | n14nnc2c1-c1ccccc1-c1c(n[nH][n+]1C6)-c1ccccc1-2.c1ccc5cc1.c16ccccc1.C45 |
COCC(C[NH3+])(C1CC1)N(C)CC1CC[NH+](C)C1 | C2C35C[NH3+].C16CC[NH+](C)C1.C15CC1.N34C.CO2.C46 |
C=CCn1c(SCc2nnc(C)n2C)nnc1c1ccccc1 | n14c6nnc17.c15nnc(C)n1C.c17ccccc1.C=CC4.S36.C35 |
COC1=CC(c2ccccc2)CC=C(O)C1 | COC1=CC3CC=C(O)C1.c13ccccc1 |
Cc1cccnc1NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-] | S2(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].Cc1cccnc13.N23 |
C[NH2+]C1CC=C(C2C=CC3NC(=O)C=CC3C2)C2CC(C(F)(F)F)NN12 | C14CC=C(C2C=CC3NC(=O)C=CC3C2)C2CC5NN12.C5(F)(F)F.C[NH2+]4 |
COC(=O)C1CCN(C(=O)C=Cc2ccc(C#N)cc2)CC1 | C=6c1ccc(C#N)cc1.C15CCN4CC1.C4(=O)C=6.C35=O.CO3 |
[NH3+]CCNC(=O)C=Cc1cccc([N+](=O)[O-])c1 | C=4c1cccc([N+](=O)[O-])c1.C2(=O)C=4.[NH3+]CC3.N23 |
CCCN(CCC)C(=O)c1ccc(N2CC[NH+](CC)CC2)cn1 | c18ccc7cn1.N17CC[NH+]6CC1.CCC4.N345.C5CC.C38=O.C6C |
COc1ccc(Br)cc1CC([NH3+])Cc1c(F)cccc1Cl | c12ccc(Br)cc13.c14c(F)cccc1Cl.C3C([NH3+])C4.CO2 |
C[NH+]=C(NCCNS(C)(=O)=O)N1CC(C)(C)C1(C)C | C[NH+]=C(N2)N1CC(C)(C)C1(C)C.S4(C)(=O)=O.C2C3.N34 |
Cc1cc(CN(C)C(=O)c2nc(Cl)ccc2Cl)no1 | c15nc(Cl)ccc1Cl.Cc1cc6no1.N34C.C35=O.C46 |
COc1cc(OC)c(S(=O)(=O)NCCCC(C)O)cc1N | c12cc3c(S5(=O)=O)cc1N.C4CCC(C)O.CO2.O3C.N45 |
COC(=O)CSCC(O)C[NH3+] | C3C(O)C[NH3+].C1(=O)C2.CO1.S23 |
O=C([O-])c1ccc(Oc2cccc(c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc43)c2)cc1 | c1%11c8cnc2c%10cccc12.c17ccc5cc1.c16cccc%11c1.c19ccccc1.C%10(F)(F)F.O=C7[O-].C89=O.O56 |
CCc1cnc(C(C)[NH2+]C(C)CC(C)C)s1 | c14cnc5s1.C3(C)CC(C)C.C25C.CC4.[NH2+]23 |
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC | C5(=O)CCCCCCCCCCCCCCC.C=4CCC1=O.O7P(=O)([O-])O8.C6C9C7.C8C(O)CO.C=%10CC=%11.C=%11CC=%12.C=%12CC=2.C=2CC=3.C=3CC=4.CCC=%10.O16.O59 |
O=C(CC1CCCCC1)N1CCc2cnc(N3CCOCC3)nc2C1 | N14CCc2cnc5nc2C1.C16CCCCC1.N15CCOCC1.O=C4C6 |
CC(C)(C)CNc1c(C#N)c[nH+]c2c(Cl)cc(NC(c3cn(C4(C(F)F)CC4)nn3)c3ccc(F)c4cnccc34)cc12 | c17c(C#N)c[nH+]c2c(Cl)cc8cc12.c1%11ccc(F)c2cnccc12.c19cn%12nn1.CC(C)(C)C5.C1%10%12CC1.C69%11.C%10(F)F.N57.N68 |
Cc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](Cc3ccc(Cl)nc3)CC2)c1C | Cc1cc(C)c(C)c(S5(=O)=O)c1C.N15CC[NH+]4CC1.c16ccc(Cl)nc1.C46 |
Cc1c(C(=O)OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)oc2ccc(Cl)cc12 | Cc1c7oc2ccc(Cl)cc12.c18ccc(S(N)(=O)=O)cc1.C5C4=O.C37=O.O35.N46.C68 |
CCc1ccc(S(=O)(=O)NCC(=O)NCc2ccco2)cc1 | c18ccc(S6(=O)=O)cc1.c17ccco1.C4C3=O.CC8.N46.N35.C57 |
N#CCc1c(N)cc(OC(F)(F)F)[nH+]c1CF | c14c(N)cc2[nH+]c13.O2C(F)(F)F.N#CC4.C3F |
CSc1nc(c2cccnc2)c(c2ccccc2)[nH]1 | c13nc4c5[nH]1.c14cccnc1.c15ccccc1.CS3 |
Cc1ccc(Cn2cccc(C(=O)NN=Cc3ccc(OCc4ccccc4)cc3)c2=O)cc1 | C7(=O)NN=Cc1ccc6cc1.n18cccc7c1=O.Cc1ccc9cc1.c1%10ccccc1.C89.O56.C5%10 |
O=C(NCc1nnc2n1CCCC2)c1cc(=O)n(c2ccccc2)[nH]1 | c16nnc2n1CCCC2.c15cc(=O)n7[nH]1.c17ccccc1.O=C35.N34.C46 |
CCc1nc(c2c(C)cc(C)cc2C)sc1C(=O)[O-] | c15c(C)cc(C)cc1C.c14nc5sc13.C3(=O)[O-].CC4 |
CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(O)C(O)C3OC(=O)c3ccc(C(F)(F)F)cc3CC(C)=O)c2n1 | c15nc9c2nnn%14c2n1.c16ccc(F)c(F)c1.C1%14CC(O)C(O)C17.c1%11ccc%12cc1%13.C1%10CC16.C%12(F)(F)F.C%13C(C)=O.CCC8.C4%11=O.S85.N9%10.O47 |
Fc1ccc(N=C([Se])c2ccccc2Cc2ccccc2)cc1 | Fc1ccc(N=C([Se])c2ccccc23)cc1.c14ccccc1.C34 |
CC[NH2+]Cc1ccc(OCc2cccc(OC)c2)cn1 | c18ccc4cn1.c19cccc5c1.CC6.[NH2+]67.C78.O34.C39.O5C |
COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCC(C(C)(C)C)C2 | c18c6sc2c1CCC%10C2.c15ccccc17.c19ccccc1.C%10(C)(C)C.C38=O.C49=O.CO5.N37.N46 |
CNS(=O)(=O)c1cccc(CNC(=O)NC(C)c2cc(C)ccc2OC)c1 | S8(=O)(=O)c1cccc9c1.c1%10cc(C)ccc15.C34=O.C7%10C.CN8.C69.N36.N47.O5C |
CC[NH2+]C(c1c(F)cccc1Br)c1c(Br)cnn1CC | c16c(F)cccc1Br.c15c(Br)cnn14.C356.CC2.[NH2+]23.C4C |
Cc1cccc(SCc2ccc(B(O)O)cc2F)c1 | c14ccc(B(O)O)cc1F.Cc1cccc5c1.S35.C34 |
CC[NH2+]C(c1ccc(F)c(C)c1)C(C)C(C)C | c14ccc(F)c(C)c1.C34C(C)C(C)C.CC2.[NH2+]23 |
CCCC1(C(=O)N2CCC3OCC(=O)NC3C2)CCC1 | N14CCC2OCC(=O)NC2C1.C156CCC1.CCC6.C45=O |
CC1(C)CCCN(C(=O)Cc2nc(CCl)cs2)C1 | CC1(C)CCCN3C1.c14nc5cs1.C3(=O)C4.C5Cl |
CC(C)Oc1ccc(n2cc(CC([NH3+])C(=O)[O-])nn2)cc1 | c14ccc6cc1.n16cc5nn1.C5C([NH3+])C(=O)[O-].CC3C.O34 |
CCC(C)NC(=O)C1CCCCC1C(F)(F)F | C14CCCCC15.CCC3C.C5(F)(F)F.C24=O.N23 |
CCOC(=O)c1sc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C#N)c1C | S5(=O)(=O)c1ccccc1[N+](=O)[O-].c17sc6c(C#N)c1C.C37=O.CC4.O34.[N-]56 |
CC1(C)c2ccccc2-c2ccc(c3ccc4ccc5cc(c6ccc7ccc8c9ccccc9ccc8c7c6)ccc5c4c3)cc21 | c1%11ccc2ccc3c4ccccc4ccc3c2c1.CC1(C)c2ccccc2-c2ccc%10cc21.c1%10ccc2ccc3cc%11ccc3c2c1 |
C=CC[NH+](CCO)CC(=O)NC(=O)NC | C6C1=O.C=CC4.[NH+]456.C5CO.C23=O.N12.N3C |
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2c(C)n[nH]c2C)ccc1N1CCOCC1 | S5(=O)(=O)c1cc7ccc18.c14ccccc16.c19c(C)n[nH]c1C.N18CCOCC1.C3(=O)C9.CO4.N56.N37 |
Cc1cc(NC(=O)C(C)([NH3+])c2ccccc2)cnc1Br | Cc1cc4cnc1Br.C3(=O)C5(C)[NH3+].c15ccccc1.N34 |
CCCNC(c1ccc2c(c1)CCCC(=O)N2)C(F)(F)F | c15ccc2c(c1)CCCC(=O)N2.C45C(F)(F)F.CCC3.N34 |
CC[NH2+]C(Cc1ccccc1Cl)c1cccc2c1OCC2 | c15cccc2c1OCC2.c16ccccc1Cl.C45C6.CC3.[NH2+]34 |
Cc1ccc(CC(=O)N2CCCC(n3cccn3)C2)cn1 | Cc1ccc5cn1.N14CCCC6C1.n16cccn1.C5C4=O |
COc1ccc(CCC(=O)C2(OC)CCCCC2)cc1 | c14ccc6cc1.C135CCCCC1.C6CC5=O.CO4.O3C |
O=C(CSCc1ccccc1Cl)c1coc2ccccc12 | c15coc2ccccc12.c16ccccc1Cl.O=C5C3.S34.C46 |
Cc1ccccc1Nc1nnc(COc2ccc(c3ccccc3)cc2)o1 | Cc1ccccc17.c15ccc9cc1.c16nnc8o1.c19ccccc1.N67.C48.O45 |
CCC(C(=O)OC)C1Oc2ccccc2N(C)C1=O | C14Oc2ccccc2N(C)C1=O.CCC4C3=O.O3C |
Cn1cc(c2ccncc2C=CC(=O)N(N)c2ccc(C[NH+]3CCOC(CN=[N+]=[N-])C3)cc2)cn1 | C=5C(=O)N(N)c1ccc7cc1.c18ccncc1C=5.[NH+]14CCOC6C1.Cn1cc8cn1.C6N=[N+]=[N-].C47 |
CC(C)(C)c1nc(C[NH+]2CCN(C(=O)C34CCC[NH+]3CCC4)CC2)no1 | C127CCC[NH+]1CCC2.[NH+]16CCN5CC1.c18nc9no1.CC8(C)C.C57=O.C69 |
CC(C)Oc1ccc(NC(N)=NCC[NH+]2CCc3sccc3C2)cc1 | [NH+]16CCc2sccc2C1.c15ccc7cc1.N7C(N)=NCC6.CC4C.O45 |
CCOC(=O)C=Cc1ccc(O)cc1C(F)(F)F | C=4c1ccc(O)cc15.C2(=O)C=4.C5(F)(F)F.CC3.O23 |
CCN(C)C(=O)NCC1[NH2+]CCc2ccccc21 | C6C1[NH2+]CCc2ccccc21.N35C.C34=O.CC5.N46 |
CS(=O)(=O)C1CSCCN1C(=O)C(=O)N1CC[NH2+]CC1 | CS(=O)(=O)C1CSCCN12.N13CC[NH2+]CC1.C2(=O)C3=O |
CC1(C)C2CCC1(C)C(OCCOCCOCCO)C2 | CC1(C)C2CCC1(C)C8C2.C3C4.C5C6.C7CO.O38.O45.O67 |
COc1ccc(O)c(C(=O)COCC[NH+]2CCCCC2)c1 | c15ccc(O)c7c1.[NH+]16CCCCC1.C7(=O)C3.C4C6.CO5.O34 |
CC1CCC(N(C)C(=O)C(F)(F)C(F)(F)F)CC1 | C2(=O)C(F)(F)C(F)(F)F.CC1CCC3CC1.N23C |
Cc1ccc(C(=O)NCCCn2c(C)nc3ccccc32)c(=O)[nH]1 | n17c(C)nc2ccccc21.Cc1ccc6c(=O)[nH]1.C5CC7.C46=O.N45 |
Cc1ncc2c(n1)CC[NH+](Cc1cccc(Br)n1)C2 | Cc1ncc2c(n1)CC[NH+]3C2.c14cccc(Br)n1.C34 |
CCOC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(C)c2)c(C)c1 | S6(=O)(=O)c1ccc5c(C)c1.c18ccc7c(C)c1.C38=O.N67C.CC4.O34.O5C |
O=C(OCc1c(F)cccc1Cl)C(CO)NS(=O)(=O)c1ccc(Br)cc1 | S5(=O)(=O)c1ccc(Br)cc1.c16c(F)cccc1Cl.O=C2C4CO.O23.C36.N45 |
COc1ccc(CNC(=O)CN(C(C)=O)c2ccc(F)c(Cl)c2)cc1OC | c15ccc%10cc16.c19ccc(F)c(Cl)c1.C3(=O)C8.N489.C4(C)=O.CO5.C7%10.N37.O6C |
Cc1ccc(CN(C)c2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)o1 | c16ccc([N+](=O)[O-])c7c1.Cc1ccc8o1.N14CCCC1.N56C.C47=O.C58 |
COc1ccc(Cl)cc1C[NH+]1CCC([NH2+]CC2CC2)CC1 | c13ccc(Cl)cc18.[NH+]14CCC6CC1.C17CC1.CO3.C48.[NH2+]56.C57 |
Cc1ccc(Cn2nc(C)c(C(=O)NCc3ccccc3)c2C)cc1 | n17nc(C)c6c1C.Cc1ccc8cc1.c19ccccc1.C46=O.C78.N45.C59 |
Cc1ccc(C(=O)N2CCCCC2CC[NH+]2CCCCC2)cc1 | Cc1ccc5cc1.N13CCCCC16.[NH+]14CCCCC1.C35=O.C6C4 |
CCCn1cnnc1CN(C)C(=O)NC(C(=O)[O-])c1ccc(O)cc1 | c18ccc(O)cc1.n16cnnc17.C58C(=O)[O-].CCC6.N24C.C23=O.C47.N35 |
Nc1ncc(Br)nc1c1nnc(c2cccs2)o1 | Nc1ncc(Br)nc13.c13nnc4o1.c14cccs1 |
CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 | c17cc(I)ccc1Cl.c15cccc6c1.CCCCC3=O.N6C(=S)N4.C47=O.N35 |
COc1ccc2c(c1)C1OCC(C)C[NH2+]C1CC2 | c13ccc2c(c1)C1OCC(C)C[NH2+]C1CC2.CO3 |
CC1(C)CC1CNC(=O)C[NH+]1CCC([NH3+])CC1 | [NH+]14CCC([NH3+])CC1.CC1(C)CC15.C2(=O)C4.C35.N23 |
CCC(=O)OC1CC(=O)OC(CC=Cc2ccc3ccccc3c2)CCC[NH+](C)CC(O)C(C)CC(CC=O)C(OC2OC(C)C(O)C([NH+](C)C)C2O)C1OC | C16CC(=O)OC%11CCC[NH+](C)CC(O)C(C)CC%12C7C18.C=%10c1ccc2ccccc2c1.C15OC(C)C(O)C9C1O.CCC4=O.C%11C=%10.C%12C=O.[NH+]9(C)C.O46.O57.O8C |
CCC(C#N)(CCCN1CCCc2cc(C)ccc21)NC | N14CCCc2cc(C)ccc21.CCC3(C#N)CCC4.N3C |
FCCSc1ccc(Cl)nn1 | c13ccc(Cl)nn1.FCC2.S23 |
COCc1c(C(=O)N2CCn3c(C)nnc3C2)sc2ccccc12 | c17c6sc2ccccc12.N14CCn2c(C)nnc2C1.C46=O.CO5.C57 |
Cc1cc(=O)n(c2ccc3ocnc3c2)cc1c1cnn(C)c1 | Cc1cc(=O)n4cc15.c14ccc2ocnc2c1.c15cnn(C)c1 |
CCCOc1ccc2ccccc2c1c1c(C#N)c(N)nc(C)c1c1ccccc1 | c14ccc2ccccc2c15.c15c6c(C)nc(N)c1C#N.c16ccccc1.CCC3.O34 |
CCCC(=O)Oc1ccc(c2ncc3c(n2)CCC(CC)C3)cc1 | c17ncc2c(n1)CCC6C2.c15ccc7cc1.CCCC4=O.O45.C6C |
Cc1cc(C[NH+](C)Cc2cccnc2Cl)cc(C)c1OCC(F)(F)F | Cc1cc7cc(C)c14.c18cccnc1Cl.C3C(F)(F)F.[NH+]56C.C57.C68.O34 |
CS(=O)(=O)c1cc(F)c(c2[nH]c(C(F)F)nc2c2ccc(Br)cc2)cc1F | CS(=O)(=O)c1cc(F)c4cc1F.c14[nH]c3nc15.c15ccc(Br)cc1.C3(F)F |
CC(C)CCCC(C)NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 | c16ccc(S5(=O)=O)cc1.CC(C)CCCC4C.C3(=O)CC6.N15CCCC1.N34 |
CC1(C)CC(C(=O)N2CCCC2CC2(C)NC(=O)NC2=O)c2ccccc2O1 | CC1(C)CC(C3=O)c2ccccc2O1.C15(C)NC(=O)NC1=O.N13CCCC14.C45 |
CCC[NH2+]CCC(C)[NH+]1CCN(c2cccc(C)c2)CC1 | [NH+]15CCN6CC1.c16cccc(C)c1.C4CC5C.CCC3.[NH2+]34 |
CN1C(=O)C(CC(=O)Nc2ccc(Oc3ccccc3)cc2)Oc2ccccc21 | CN1C(=O)C8Oc2ccccc21.c17ccc5cc1.c16ccccc1.C8C4=O.N47.O56 |
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 | S7(=O)(=O)c1ccc8cc1.c19ccc(Cl)cc1.CCCC6.C34=O.C59=O.N36.[N-]47.N58 |
COC(=O)c1c(C[NH3+])ncc(OC(F)(F)F)c1C(F)F | c14c5ncc3c16.O3C(F)(F)F.C24=O.C6(F)F.CO2.C5[NH3+] |
CCC(O)(CC)CCCC(C)c1ccc(OCc2ccc(C(O)O)cc2)cc1 | CCC(O)(CC)CCCC5C.c15ccc4cc1.c16ccc7cc1.C7(O)O.O34.C36 |
CCCN(CCC)C(=O)c1nc(C(=O)N2CCOCC2)n2ccccc12 | c17nc8n2ccccc12.N14CCOCC1.CCC5.N356.C6CC.C37=O.C48=O |
CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCc3ccccc3)nnc12 | n17c(=O)c2ccccc2n2c9nnc12.c18ccccc1.CC(C)CC7.C6C4=O.C5C8.S69.N45 |
CCC([NH2+]C)c1nc2nccnc2s1 | c14nc2nccnc2s1.CCC34.[NH2+]3C |
O=C(COc1ccc(c2nnc(c3ccccc3)o2)cc1)N1N=C(c2cccs2)CC1c1ccc(F)cc1 | O=C(C4)N1N=C(c2cccs2)CC16.c15ccc7cc1.c16ccc(F)cc1.c17nnc8o1.c18ccccc1.O45 |
CCCCCCCCCCCCC1([NH3+])CCCC1 | CCCCCCCCCCCC2.C12([NH3+])CCCC1 |
Cc1ccc(F)cc1Nc1ncc(N)s1 | Cc1ccc(F)cc13.c12ncc(N)s1.N23 |
COCc1cc2c(nccc2c2nc(N3CC[NH2+]CC3)c3c(C4CC4)cncc3n2)[nH]1 | c19nc7c2c%10cncc2n1.c18cc2c9ccnc2[nH]1.N17CC[NH2+]CC1.C1%10CC1.CO6.C68 |
Cc1ccc(C(=O)NCc2ccc3c(c2)CCN3C)cc1 | c17ccc2c(c1)CCN2C.Cc1ccc6cc1.C46=O.N45.C57 |
COC(=O)C#CC#Cc1ccccc1Cl | C2(=O)C#CC#Cc1ccccc1Cl.CO2 |
COc1ccc(Cl)cc1NCCC(=O)N1CCC(C)(C(=O)[O-])C1 | c13ccc(Cl)cc15.N12CCC6(C)C1.C4CC2=O.C6(=O)[O-].CO3.N45 |
Subsets and Splits