smiles
stringlengths 5
185
| safe
stringlengths 8
648
|
|---|---|
COc1cc2c(cc1Nc1ncc(Cl)c(NC3C4C=CC(C4)C3C(=O)[O-])n1)CCC([NH2+]CCO)CC2 | c15cc2c(cc19)CCC%11CC2.c17ncc(Cl)c8n1.C1%10C2C=CC(C2)C1%12.C%12(=O)[O-].C6CO.CO5.N79.N8%10.[NH2+]6%11 |
COCCC[NH2+]Cc1cnc(NC(C)C)nc1 | c17cnc6nc1.C2CC3.C5(C)C.CO2.[NH2+]34.C47.N56 |
COC(=O)CC(=O)c1cc(C(C)(C)C)ccc1C | c13cc4ccc1C.C2(=O)CC3=O.C4(C)(C)C.CO2 |
COCCOc1ccccc1c1cc(C=NCCN=Cc2cc(c3ccccc3OCCOC)cc(OC)c2O)c(O)c(OC)c1 | c1%13cc%12c(O)c(C=NCCN=Cc2cc5cc%11c2O)c1.c19ccccc1%13.c15ccccc1%10.C4C6.C7C8.CO4.O69.O7%10.O8C.O%11C.O%12C |
COc1c(C)ccc(NC2CCOCC2)c1C | c13c(C)ccc4c1C.C15CCOCC1.CO3.N45 |
CCN(C(=O)CCCCCl)C(C)C | C1(=O)CCCCCl.N123.C3(C)C.CC2 |
O=C(Nc1cc(Cl)cc(Cl)c1)C1(C(=O)N2CCOCC2)CC1 | c15cc(Cl)cc(Cl)c1.N14CCOCC1.C167CC1.O=C36.C47=O.N35 |
Cc1cc(C)c(NC(=O)c2cc(Cl)cn2C2CC2)c(Br)c1 | Cc1cc(C)c4c(Br)c1.c15cc(Cl)cn16.C35=O.C16CC1.N34 |
CCCCCCCCCCCCNC(=O)C(=O)Nc1ccc(OCCC)cc1 | CCCCCCCCCCCC6.c17ccc5cc1.C2(=O)C3=O.C4CC.N26.N37.O45 |
CN1CC[NH+](CCCCNC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)CC1 | c17ccc2c(c1)C(=O)N8C2=O.CN1CC[NH+]5CC1.C5CCC6.C19CCCO1.C47=O.N46.C89 |
[O-]c1c(Cl)cc2nc(c3ccccc3)n(c3ccccc3)c2c1Cl | [O-]c1c(Cl)cc2nc5n4c2c1Cl.c15ccccc1.c14ccccc1 |
O=C(CC1CSc2nc3c(cnn3c3ccccc3)c(=O)n21)NCCC[NH+]1CCOCC1 | O=C4CC1CSc2nc3c(cnn37)c(=O)n21.c17ccccc1.[NH+]16CCOCC1.C5CC6.N45 |
C[N+](C)(C)CCCN1C(=CC=C(C#N)C(=C(C#N)C#N)c2ccccc2)Oc2ccc(c3ccccc3)cc21 | N15C(=CC=6)Oc2ccc8cc21.C=6(C#N)C=7c1ccccc1.c18ccccc1.C=7(C#N)C#N.C[N+]4(C)C.C4CC5 |
COC(=O)C(O)C(OCc1ccccc1)C(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | C2(=O)C(O)C9C%13C7=O.c13ccccc1.c14ccccc1.c15ccccc1.C68=O.CO2.O9%10.C%103.N8%13.O6%11.C%114.O7%12.C%125 |
Cc1nc(NC#N)sc1C | Cc1nc2sc1C.N2C#N |
C=Cc1c2c(c(OC)c3c1OC(C)(C)C=C3)C=CC(C)(C)O2 | C=Cc1c2c(c4c3c1OC(C)(C)C=C3)C=CC(C)(C)O2.O4C |
CCSCC[NH+](C)CC(Cl)COC | C3C(Cl)C1.C5C2.[NH+]23C.CC4.S45.O1C |
Nc1nc(=O)c2sc(=S)n(C3OC(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3F)c2[nH]1 | Nc1nc(=O)c2sc(=S)n%12c2[nH]1.C1%12OC%11C8C1F.c19ccccc1.c1%10ccccc1.C59=O.C6%10=O.C7%11.O57.O68 |
Cc1ccccc1Nc1nc2ccc(CC(=O)Nc3ccc(C(CC(=O)[O-])NC(=O)c4cccs4)cc3)cc2o1 | c18nc2ccc%12cc2o1.Cc1ccccc19.c1%10ccc%13cc1.C7%13CC(=O)[O-].c1%11cccs1.C%12C5=O.C6%11=O.N89.N5%10.N67 |
Cn1cnnc1SCC(=O)Nc1cccc(C(=O)N(CC[NH+](C)C)Cc2ccc(F)cc2)c1 | c1%10cccc%11c1.c1%12ccc(F)cc1.Cn1cnnc14.C9C3=O.C5%11=O.N568.C6C7.[NH+]7(C)C.S94.N3%10.C8%12 |
CC(OC(=O)C1CC2CC1C(C)C2C)c1ccc2c(ccc3ccccc32)c1 | c17ccc2c(ccc3ccccc32)c1.C16CC2CC1C(C)C2C.CC57.C46=O.O45 |
Cc1cccc(C23C[NH2+]CC(C2)C3)c1 | Cc1cccc4c1.C124C[NH2+]CC(C1)C2 |
CC1CCCCN1c1nnc2ccc(OC3CCC(NC(=O)[NH+]=C(CC(=N)C(C)(C)C)Nc4cccc(C[NH+]5CCC(F)CC5)c4)c4ccccc43)cn12 | O7C1CCC(N6)c2ccccc21.C6(=O)[NH+]=C(CC(=N)C(C)(C)C)N%10.c19nnc2ccc7cn12.CC1CCCCN19.c1%10cccc%11c1.[NH+]18CCC(F)CC1.C8%11 |
CCC(O)CC(=O)CC(COCc1ccccc1)O[Si](C)(C)C(C)(C)C | CCC(O)CC(=O)CC4C2.O4[Si](C)(C)C(C)(C)C.c15ccccc1.O23.C35 |
CC(O)CCC(=O)NC(C)Cc1ccccc1Cl | CC(O)CCC2=O.c14ccccc1Cl.C3(C)C4.N23 |
Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)c2Cl)c1 | Cc1ccc(C)c(S5(=O)=O)c1.c18cn9c2ncnc(N)c12.c16cccc7c1Cl.C78=O.C9(C)C.N56 |
Cc1ccc(c2ccc3cccc(C)c3n2)c(C(=O)c2ccccn2)c1 | c16ccc2cccc(C)c2n1.Cc1ccc6c5c1.c14ccccn1.C45=O |
CC(C)Oc1nc(C=O)n2c(=O)n(CCCl)nnc12 | c14nc(C=O)n2c(=O)n5nnc12.CC3C.C5CCl.O34 |
CCCCc1nc2cnc3ccccc3c2n1CCCCON1C(=O)c2ccccc2C1=O | c16nc2cnc3ccccc3c2n15.O4N1C(=O)c2ccccc2C1=O.C5CCC4.CCCC6 |
CC[NH2+]C(CC[NH+](C)CCCOC)c1cccc(Cl)c1 | c17cccc(Cl)c1.C47CC5.C6CC2.[NH+]56C.CC3.[NH2+]34.O2C |
[CH2]CCCOc1ccc([N+](=O)[O-])cc1 | c13ccc([N+](=O)[O-])cc1.[CH2]CCC2.O23 |
O=C(CNC(=O)c1ccc(Br)o1)NCC1(CCO)CC1 | c16ccc(Br)o1.O=C2C4.C178CC1.C36=O.C8CO.N34.N25.C57 |
CC1(C)CCCC1c1nnc(I)o1 | CC1(C)CCCC12.c12nnc(I)o1 |
CCCCOc1ccc(C=CC(=O)NNC(=O)c2ccccc2F)cc1OC | c14ccc(C=7)cc15.C=7C(=O)NNC6=O.c16ccccc1F.CCCC3.O34.O5C |
O=[N+]([O-])c1cccc(S(=O)(=O)NCC[NH+]2CCC(c3cccs3)CC2)c1 | O=[N+]([O-])c1cccc(S6(=O)=O)c1.[NH+]15CCC7CC1.c17cccs1.C4C5.N46 |
O=C(Nc1nc2c(s1)CN(C(=O)Nc1ccc3c(c1)OCO3)CC2)c1ccccn1 | c17nc2c(s1)CN5CC2.c18ccc2c(c1)OCO2.c19ccccn1.O=C49.C56=O.N47.N68 |
CCC([NH2+]CC(C)(C)CC)c1ccccc1F | c14ccccc1F.C3C(C)(C)CC.CCC24.[NH2+]23 |
CCC(CC)(CBr)C[NH+](CCCO)C1CCC1 | CCC(C2)(CC)CBr.C3CCO.C14CCC1.[NH+]234 |
COc1ccc(C2(CNC(=O)Cc3csc(c4ccccc4Cl)n3)CCOCC2)cc1 | c16ccc%11cc1.C19%11CCOCC1.c1%10ccccc1Cl.c18csc%10n1.C5(=O)C8.CO6.C79.N57 |
CC[NH+]1CCOC(c2ccc(NS(=O)(=O)c3ccc(C)cc3OC)cc2)C1 | S6(=O)(=O)c1ccc(C)cc14.[NH+]15CCOC8C1.c18ccc7cc1.CC5.N67.O4C |
Nc1cc(Oc2ccccc2Oc2ccc(O)c(N)c2)ccc1O | Nc1cc3ccc1O.c16ccc(O)c(N)c1.c14ccccc15.O34.O56 |
CCOc1ccccc1c1nc(CC(=O)Nc2nncs2)cs1 | c15ccccc18.c18nc7cs1.c16nncs1.C7C3=O.CC4.O45.N36 |
CCn1c2cc(OC)ccc2c(C#N)c1c1ccc(NC(=O)NCCCI)cc1 | n18c9c(C#N)c2ccc5cc21.c19ccc7cc1.C6CCI.C34=O.CC8.N37.N46.O5C |
NC(=O)CC(NC(=O)C1CCCN1C(=O)C([NH3+])CCCC[NH3+])C(=O)NC(CO)C(=O)[O-] | C3(=O)C([NH3+])CCCC[NH3+].NC(=O)CC5C4=O.C17CCCN13.C6(CO)C(=O)[O-].C27=O.N25.N46 |
Cn1cc(NC(=O)c2cc(Br)c[nH]2)ccc1=O | Cn1cc4ccc1=O.c15cc(Br)c[nH]1.C35=O.N34 |
CCn1nc(C)c(CNC(=O)C2CC(Cc3cccc(F)c3)=NO2)c1C | n17nc(C)c8c1C.C16CC(C9)=NO1.c19cccc(F)c1.C46=O.CC7.C58.N45 |
CC(Cl)C1C=CC=NC1C(OC(=O)c1ccccc1)C(C)C(N)[NH+]1CCOCC1 | C17C=CC=NC16.C36C(C)C4N.c15ccccc1.[NH+]14CCOCC1.CC7Cl.C25=O.O23 |
CCC(C)(NC(=O)c1ccccn1)C(N)=[NH+]O | CCC3(C)C(N)=[NH+]O.c14ccccn1.C24=O.N23 |
CS(=O)(=O)c1cccc(N2CC[NH2+]CC2)c1N | CS(=O)(=O)c1cccc3c1N.N13CC[NH2+]CC1 |
CCOC(=O)c1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3F)C2=O)cc1 | N18C(=O)C(Cl)=C(N6)C1=O.c17ccc8cc1.c16ccccc1F.C47=O.CC5.O45 |
COc1ccc(N[Si](C)C)cc1 | c12ccc(N[Si](C)C)cc1.CO2 |
O=C(c1ccc(Br)c2ccccc12)C(Br)Br | c13ccc(Br)c2ccccc12.O=C3C(Br)Br |
CC(C)(C)CC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1 | c14ccc([N+](=O)[O-])cc1.CC(C)(C)CC2=O.C34=O.N23 |
CCn1cc(CCNC(=O)CSc2nc(=O)cc(C)[nH]2)c2ccccc21 | n16cc7c2ccccc21.c18nc(=O)cc(C)[nH]1.C3(=O)C5.C7C4.CC6.N34.S58 |
N#Cc1cc(S(=O)Nc2ncns2)ccc1Sc1ccccc1C(F)(F)F | N#Cc1cc(S(=O)N3)ccc15.c16ccccc14.c13ncns1.C4(F)(F)F.S56 |
Cc1cc(Cl)c(N)cc1S(=O)(=O)NC(C)c1cn[nH]c1 | Cc1cc(Cl)c(N)cc1S3(=O)=O.c14cn[nH]c1.C24C.N23 |
COC(=O)C(Cc1ccc(F)cc1)C(C(=O)OCc1ccccc1)C(=O)C(NC(=O)OCc1ccccc1)C(C)C | C2(=O)C(C%10)C(C4=O)C(=O)C9C(C)C.c1%10ccc(F)cc1.c1%11ccccc1.c13ccccc1.C56=O.CO2.O47.C7%11.N69.O58.C83 |
O=C(NCC(c1ccccc1)[NH+]1CCOCC1)Nc1ccc([N+](=O)[O-])cc1 | c16ccc([N+](=O)[O-])cc1.c17ccccc1.[NH+]15CCOCC1.C4C57.O=C23.N24.N36 |
CCC(CC)N(CCBr)C(=O)c1ccc(Cl)cc1C | c15ccc(Cl)cc1C.CCC3CC.N234.C4CBr.C25=O |
CC1=C(C)C(C=c2[nH]c(=C(c3ccccc3CCC(=O)[O-])c3[nH]c(C=C4NC(=O)C(C)=C4C)c(C)c3C)c(C)c2C)=NC1=O | CC1=C(C)C(C=c2[nH]c(=C(c3ccccc36)c3[nH]c(C=5)c(C)c3C)c(C)c2C)=NC1=O.C1=5NC(=O)C(C)=C1C.C6CC(=O)[O-] |
CC1CN(C(=O)NC2CC[NH2+]CC2)CC[NH+](C2CC2)C1 | CC1CN3CC[NH+]6C1.C15CC[NH2+]CC1.C34=O.C16CC1.N45 |
CCC(O)(CC)C(=O)NCCCOC | CCC(O)(CC)C1=O.C3CC2.N13.O2C |
Cc1ccc(c2cn3c([nH+]2)COC(CNS(=O)(=O)c2ccc(F)cc2)C3)cc1 | c17cn2c([nH+]1)COC6C2.S5(=O)(=O)c1ccc(F)cc1.Cc1ccc7cc1.C46.N45 |
c1ccc(c2c3ccccc3nc3c2ccc2ccc(c4ccc5cc6cc(c7ccc(c8nc9ccccc9n8c8ccccc8)cc7)ccc6cc5c4)nc23)cc1 | c1%13c2ccccc2nc2c1ccc1ccc%11nc12.c1%11ccc2cc3cc%14ccc3cc2c1.c1%12nc2ccccc2n1%10.c1%14ccc%12cc1.c1ccc%13cc1.c1%10ccccc1 |
COc1cc2c(Nc3cc(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c(Cl)cc3F)cc[nH]c-2cc1=O | O6[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.c15cc2c7cc[nH]c-2cc1=O.c18cc6c(Cl)cc1F.CO5.N78 |
CCCNC(=O)CNC(=O)CCNC(=O)NCc1ccccc1 | c1%10ccccc1.C3(=O)CC8.C2(=O)C7.CCC6.C45=O.N26.N37.N48.N59.C9%10 |
CC[NH2+]Cc1ccoc1C[NH+]1CCC(COC)C1 | c18ccoc16.[NH+]15CCC7C1.CC3.[NH2+]34.C48.C56.C27.O2C |
N#CCCN(C(=O)C[NH+]1CCN(c2ccccc2O)CC1)c1ccccc1F | [NH+]15CCN7CC1.c17ccccc1O.c16ccccc1F.N#CCC4.C3(=O)C5.N346 |
CCOC(=O)C(CC)(OCC)C(=O)OCc1ccc(OCCN2COc3ccccc3C2=O)cc1 | N1%13COc2ccccc2C1=O.C4(=O)C8(CC)C6=O.c15ccc%12cc1.C%11C%13.CC7.O47.O89.C9C.O6%10.C%105.O%11%12 |
CC(=O)c1ccc(Nc2ncnc(NNC(=O)c3ccc(C)cc3)c2N)cc1 | c14ncnc(NNC7=O)c1N.c16ccc5cc1.c17ccc(C)cc1.CC6=O.N45 |
COc1cccc(S(=O)CC(O)C[NH2+]C2CC2)c1 | c13cccc(S(=O)CC(O)C4)c1.C15CC1.CO3.[NH2+]45 |
CCCCn1c(N)c(N)c(=O)n(Cc2ccccc2F)c1=O | n13c(N)c(N)c(=O)n4c1=O.c15ccccc1F.CCCC3.C45 |
COc1cc(OC)c(C(C)[NH2+]CC2CC[NH+](C)CC2)cc1Cl | c13cc4c8cc1Cl.C17CC[NH+](C)CC1.C58C.CO3.O4C.[NH2+]56.C67 |
Cc1cc(OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)ccc1Cl | c16cc([N+](=O)[O-])ccc1Cl.Cc1cc5ccc1Cl.C4C3=O.O45.N36 |
CC(C)(C)OC(=O)NNC(=O)c1cc(F)c(N2CCC(NC(=O)OC(C)(C)C)C2)c(Cl)c1NC1CCC1 | c14cc(F)c9c(Cl)c1%10.C3(=O)NNC4=O.N19CCC%11C1.CC7(C)C.C8(C)(C)C.C1%12CCC1.C56=O.O37.N6%11.O58.N%10%12 |
Cc1ccc(F)c(C(=O)C2COc3ccccc32)c1F | C4(=O)C1COc2ccccc21.Cc1ccc(F)c4c1F |
CC(C)c1cccc(N=Nc2c(Br)cc([N+](=O)[O-])cc2C#N)c1O | c13cccc(N=Nc2c(Br)cc([N+](=O)[O-])cc2C#N)c1O.CC3C |
CC[NH+](CC)CCOCc1cc(C[NH2+]CC(C)C)c(C)o1 | c19cc%10c(C)o1.C8C(C)C.[NH+]456.C6C2.CC4.C5C.O23.C39.C7%10.[NH2+]78 |
O=C(C=Cc1ccccc1Cl)N1CCN(c2ccc(c3ccncc3)nn2)CC1 | C=6c1ccccc1Cl.N14CCN5CC1.c15ccc7nn1.c17ccncc1.O=C4C=6 |
c1ccc(CC2COC(c3ccccc3)C2)cc1 | c1ccc5cc1.C14COC6C1.c16ccccc1.C45 |
Cc1nc2ccccc2n1CCCNC(=O)CCSc1ccccc1 | Cc1nc2ccccc2n16.c17ccccc1.C3(=O)CC5.C6CC4.N34.S57 |
CC(O)CCNC(=O)CCc1ccc2[nH]ccc2c1 | c15ccc2[nH]ccc2c1.CC(O)CC4.C3(=O)CC5.N34 |
CCc1nc(OC)ccc1c1nc2c(C)cn(C(CC)COC)c2cc1C | c17nc2c(C)cn5c2cc1C.c16nc4ccc17.C5(C3)CC.CC6.O4C.O3C |
Cc1ccc(C(=O)Nc2cccc(NC(=O)C3CCCN3C(=O)C3CC[NH+](C(C)C(=O)Nc4cc(C(=O)NC5CCCCC5)ccc4Cl)CC3)c2)cc1 | c1%19cc%11ccc1Cl.Cc1ccc%10cc1.c1%17cccc%18c1.C19CC[NH+]%16CC1.C18CCCN1%13.C17CCCCC1.C%16(C)C%14=O.C6%10=O.C%128=O.C%139=O.C%15%11=O.N6%17.N%12%18.N%14%19.N%157 |
Cc1nc(C)c(C(C)[NH2+]Cc2cc(Cl)cc3c2OCC3)s1 | c17cc(Cl)cc2c1OCC2.Cc1nc(C)c6s1.C46C.[NH2+]45.C57 |
CCCCCC(CC)OCC(=O)C(O)C(O)C(O)CO | C2C(=O)C(O)C(O)C(O)CO.CCCCCC1CC.O12 |
CC(C)Cc1noc(CN(CC[NH3+])Cc2ccccc2)n1 | c16noc7n1.c18ccccc1.CC(C)C6.N345.C4C[NH3+].C37.C58 |
COc1cn(Cc2ccccc2)c(NC2CC3CCC32C=N)nc1=O | c14cn7c5nc1=O.C16CC2CCC12C=N.c18ccccc1.CO4.C78.N56 |
COc1cccc(C(O)CNC(=O)NC(C)c2ccccc2)c1 | c15cccc8c1.c19ccccc1.C8(O)C6.C34=O.C79C.CO5.N36.N47 |
CSc1ncc(CC#N)c(C)n1 | c13ncc2c(C)n1.C2C#N.CS3 |
N#CC(C#N)=c1sc(=Cc2ccc(Cl)cc2)c(=O)n1CC1CCCO1 | N#CC(C#N)=c1sc(=Cc2ccc(Cl)cc2)c(=O)n13.C14CCCO1.C34 |
COC(=O)c1cnc2cc(Cl)nc(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2c1 | c1%11cnc2cc(Cl)nc9c2c1.C1%10CC2CCC(C1)N27.C8(C)(C)C.C5%11=O.C67=O.CO5.N9%10.O68 |
O=C(CC(c1ccccc1)[NH+]1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl | c15ccc(Cl)cc1Cl.[NH+]13CCN4CC1.O=C5CC36.c16ccccc1.c14ccccc1 |
CC[NH+]1CCCC1=C(F)C1C=CC=C[NH+]1C | C=3(F)C1C=CC=C[NH+]1C.[NH+]12CCCC1=3.CC2 |
CC1CN(C(=O)c2ccc(c3ccc([N+](=O)[O-])cc3Cl)o2)CCO1 | c16ccc([N+](=O)[O-])cc1Cl.CC1CN4CCO1.c15ccc6o1.C45=O |
CC1(CN2CCC([NH2+]C3CC3)C2=O)CCOCC1 | CC17CCOCC1.N16CCC4C1=O.C15CC1.C67.[NH2+]45 |
CSc1ccc(O)c(OC(C)C)c1 | c14ccc(O)c3c1.C2(C)C.CS4.O23 |
O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=Cc1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 | O=C1NC(=O)N7C(=O)C1=5.C=5c1cc(Cl)c4c(Cl)c1.c17ccccc1Cl.c16ccc(F)cc1.O34.C36 |
CCOC(=O)N1CCN(c2nn3c(=O)cc(C)nc3s2)CC1 | c17nn2c(=O)cc(C)nc2s1.N15CCN7CC1.C45=O.CC6.O46 |
CC(C)C(NC(=O)c1c[nH]c2ccccc12)c1cccs1 | c15c[nH]c2ccccc12.CC(C)C46.c16cccs1.C35=O.N34 |
Subsets and Splits