smiles
stringlengths 5
185
| safe
stringlengths 8
648
|
|---|---|
CN(C(=O)COc1ccc2ccccc2c1C=O)c1ccccc1 | c15ccc2ccccc2c1C=O.c16ccccc1.C3(=O)C4.CN36.O45 |
CCCNC(=O)c1cccc(CNC(NCC(C)(C)c2ccccc2)=[NH+]C)c1 | c17cccc8c1.N5C(N6)=[NH+]C.c19ccccc1.C6C9(C)C.CCC4.C37=O.N34.C58 |
COc1ccc(C(=O)Nc2nnc(C3CC3)s2)cc1S(=O)(=O)N1CCOCC1 | c15ccc8cc1S6(=O)=O.c17nnc9s1.N16CCOCC1.C48=O.C19CC1.CO5.N47 |
CCc1nc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)n[nH]1 | N14CCC2(CC1)NC(=O)NC2=O.c16nc5n[nH]1.C45=O.CC6 |
O=C(Nc1ccc(F)c(F)c1)C1CC[NH+](Cc2ccccc2F)CC1 | c15ccc(F)c(F)c1.C16CC[NH+]4CC1.c17ccccc1F.O=C36.N35.C47 |
O=C(Cc1csc(c2cccnc2)n1)N1CCC2CCC(C1)[NH2+]2 | N13CCC2CCC(C1)[NH2+]2.c14csc5n1.c15cccnc1.O=C3C4 |
O=C1Cc2cc(NC(=O)c3ccco3)ccc2N1 | O=C1Cc2cc5ccc2N1.c16ccco1.C46=O.N45 |
CCOc1ccc2c(c1)c(=O)c1cccnc1n2Cc1ccccc1 | c14ccc2c(c1)c(=O)c1cccnc1n25.c16ccccc1.CC3.O34.C56 |
COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1C[NH+](C)CCO1 | c15cc2c7ncnc2cc16.c18ccc(Cl)c(Cl)c1F.C19C[NH+](C)CCO1.CO5.N78.O46.C49 |
CCc1nc(c2ccc(C(=O)Nc3ccc(F)cc3Cl)cc2)no1 | c15ccc(F)cc1Cl.c18ccc6cc1.c17nc8no1.C46=O.CC7.N45 |
CCOc1cc(C=C2SC(=[NH+]c3cc(C)ccc3C)N(CC)C2=O)ccc1OCc1c(C)cc(C)cc1C | C1=8SC(=[NH+]c2cc(C)ccc2C)N9C1=O.c16cc(C=8)ccc17.c1%10c(C)cc(C)cc1C.CC4.O46.C9C.O57.C5%10 |
CCc1ccc(OCc2c(NC(=O)OC)cccc2C(F)F)c(C)c1 | c18ccc6c(C)c1.c19c7cccc1%10.C34=O.C%10(F)F.CC8.O56.C59.N47.O3C |
CCC(CC)(C[NH2+]C(C)C)C[NH+]1CCC(C)(O)C1 | CCC(C2)(C4)CC.[NH+]14CCC(C)(O)C1.C3(C)C.[NH2+]23 |
COC(=O)c1cc(NC(=O)C(C[NH3+])C(C)C)ccc1F | c15cc4ccc1F.C3(=O)C(C[NH3+])C(C)C.C25=O.CO2.N34 |
O=C(C=Cc1cc(Cl)c2c(c1)OCCO2)NCCc1cccc(F)c1 | C=5c1cc(Cl)c2c(c1)OCCO2.c16cccc(F)c1.O=C3C=5.C4C6.N34 |
CCC(=O)OSC(C(=O)Nc1cccc(C(F)(F)F)c1c1ncccc1NCc1ccccc1)c1ccccc1 | c17cccc%10c13.c13ncccc18.c1%11ccccc1.c19ccccc1.C69C4=O.CCC2=O.C%10(F)(F)F.O2S6.N47.N58.C5%11 |
CCOc1ccc2nc(CC3C[NH2+]C3)sc2c1 | c15ccc2nc6sc2c1.C17C[NH2+]C1.CC4.O45.C67 |
O=C([O-])c1cccc(OCCSc2ncco2)c1 | c16cccc4c1.c17ncco1.O=C6[O-].C3C5.O34.S57 |
C=CC(=O)OCC[NH+](CCOC(=O)C=C)CCOC(=O)N(CC)CC | C=CC1=O.C5(=O)C=C.C8C%11.[NH+]%11%122.C%12C9.C2C%10.C67=O.N734.O18.O59.O6%10.C3C.C4C |
COCC[NH2+]CC1(c2cccc(Br)c2)CCCCCC1 | C167CCCCCC1.c17cccc(Br)c1.C3C4.CO3.[NH2+]45.C56 |
Cc1cc(C(C)NC(=O)C(C)Oc2cccc(CO)c2)c(C)s1 | Cc1cc7c(C)s1.c15cccc8c1.C3(=O)C4C.C67C.N36.O45.C8O |
CC1(C(=O)[O-])CCN(c2cnc3cc(Cl)c(Cl)cc3n2)C1 | c14cnc2cc(Cl)c(Cl)cc2n1.CC15CCN4C1.C5(=O)[O-] |
CCCCOc1ccc(CCC(=O)Nc2cc(C)ccn2)cc1N | c15ccc7cc1N.c16cc(C)ccn1.C7CC3=O.CCCC4.O45.N36 |
Cc1ccc(C(C#N)=Cc2cccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c2)cc1 | Cc1ccc(C=8C#N)cc1.C=8c1cccc6c1.c17ccc(C)c(Cl)c1.C5C4=O.O56.N47 |
CC(=O)Nc1nc(C)c(C)[nH]1 | c13nc(C)c(C)[nH]1.CC2=O.N23 |
O=S(=O)(c1nc2ccccc2s1)N(Sc1cccc2ccccc12)C1CCCCC1 | O=S3(=O)c1nc2ccccc2s1.c15cccc2ccccc12.C14CCCCC1.N34S5 |
CCCN(C)c1ccc(C(=O)NCc2ccccc2CO)cc1 | c16ccc7cc1.c18ccccc19.CCC4.N46C.C37=O.N35.C58.C9O |
Cn1cncc1CN1CC(N(CC2CCN(C(=O)c3ccco3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 | N15CC8Cc2cc(C#N)ccc21.S7(=O)(=O)c1ccccn1.C1%11CCN4CC1.Cn1cncc1%10.c19ccco1.N678.C49=O.C5%10.C6%11 |
NC(=S)c1cccnc1OCCCc1ccccc1 | NC(=S)c1cccnc13.c14ccccc1.C2CC4.O23 |
CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(c3cccs3)nn2c2cccc(Cl)c2)c(C(C)(C)CC)c1 | c19ccc6c%10c1.c18cc%12nn1%11.c1%11cccc(Cl)c1.CCC9(C)C.C5CCC7.c1%12cccs1.C%10(C)(C)CC.C48=O.O56.N47 |
Clc1cncnc1NC1CCC1 | Clc1cncnc12.C13CCC1.N23 |
N#CC(=Cc1cccn1c1ccccc1)C(=O)NCCc1c[nH]c2ccccc12 | c16c[nH]c2ccccc12.C=5c1cccn17.N#CC=5C3=O.c17ccccc1.C4C6.N34 |
CCC(=O)N1CCC(NC(NCC2CCN(C(=O)OC(C)(C)C)CC2)=[NH+]C)C1 | C19CCN5CC1.N14CCC8C1.N8C(N7)=[NH+]C.CCC4=O.C6(C)(C)C.C35=O.C79.O36 |
Cc1ccc(NC(=O)COC(=O)c2ccc(c3ccc([N+](=O)[O-])cc3)o2)c(C)c1 | c19ccc([N+](=O)[O-])cc1.Cc1ccc7c(C)c1.c18ccc9o1.C5(=O)C6.C48=O.N57.O46 |
Cc1c(N)c(C(=O)[O-])sc1c1ccc(F)cc1F | Cc1c4sc3c1N.c14ccc(F)cc1F.C3(=O)[O-] |
CCOc1ccc(NC(=O)Cc2csc(NC(=O)c3ccno3)n2)cc1 | c17ccc9cc1.c1%11csc8n1.c1%10ccno1.C4(=O)C%11.C5%10=O.CC6.O67.N49.N58 |
Cc1cc(C)cc(CC2CCC(Br)C2C)c1 | Cc1cc4cc(C)c1.C13CCC(Br)C1C.C34 |
CSCCC([NH3+])P([O-])(O)=S | C1CC([NH3+])P([O-])(O)=S.CS1 |
O=C(COC(=O)c1cccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c1)Nc1ccc(F)cc1 | N1%11C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.c1%10cccc%11c1.c19ccc(F)cc1.O=C7C8.C6%10=O.O68.N79 |
Nc1ccc(N2CCSCC2)cc1N1CCCCC1 | Nc1ccc3cc14.N13CCSCC1.N14CCCCC1 |
Cc1ccc(C)c(S(=O)(=O)NCCCN(C)c2ccccc2)c1 | Cc1ccc(C)c(S5(=O)=O)c1.c16ccccc1.C3CC4.N46C.N35 |
CCOc1ccc(C(=O)NC(CC(=O)[O-])c2ccc(F)cc2)cc1OC | c15ccc8cc16.c19ccc(F)cc1.C79CC(=O)[O-].C38=O.CC4.O45.N37.O6C |
CC(=O)Oc1cccc(c2nnc(C([NH3+])CO)o2)c1C | c14cccc6c1C.c16nnc5o1.C5([NH3+])CO.CC3=O.O34 |
CCOC(C[NH2+]CCCCCCSC)OCC | C6CCCCC7.C23C5.CC1.O12.[NH2+]56.S7C.O34.C4C |
COc1ccc(c2nnc(SCC(=O)Nc3ccnn3C3CCCC3)n2c2ccccc2F)cc1 | c15ccc%11cc1.c1%11nnc%10n19.c19ccccc1F.c17ccnn18.C18CCCC1.C6C4=O.CO5.S6%10.N47 |
O=C(CCc1nc(c2ccccc2)no1)NC(Cc1ccco1)C(=O)[O-] | c15nc7no1.c17ccccc1.C4(C6)C(=O)[O-].O=C3CC5.c16ccco1.N34 |
CCCOc1cccc(NC#N)c1 | c13cccc4c1.CCC2.N4C#N.O23 |
CCC(C#N)S(=O)(=O)Nc1cc(C)c(C)c(C(=O)[O-])c1 | c13cc4c(C)c(C)c1.CCC(C#N)S2(=O)=O.C4(=O)[O-].N23 |
O=C1CCCCC1Sc1ccc(Cl)cc1[N+](=O)[O-] | c13ccc(Cl)cc1[N+](=O)[O-].O=C1CCCCC12.S23 |
C#Cc1nn(c2ccc(OC)cc2)c(=O)c2c(N)scc12 | C#Cc1nn4c(=O)c2c(N)scc12.c14ccc3cc1.O3C |
COc1cc(OCC(C)(C)C(=O)OCc2ccccc2)ccc1c1ccc(c2[nH]c(C(OCC[Si](C)(C)C)C(F)(F)F)c[nH+]2)cn1 | c1%10cc%11ccc14.C6C(C)(C)C3=O.c14ccc5cn1.c1%13ccccc1.c15[nH]c%12c[nH+]1.C8%12C(F)(F)F.C9C[Si](C)(C)C.CO%10.O6%11.O37.C7%13.O89 |
COc1ccc(Cl)cc1NC(=O)CNC(=O)C(=O)Nc1ccc(F)cc1 | c15ccc(Cl)cc17.c18ccc(F)cc1.C3(=O)C4=O.C2(=O)C6.CO5.N27.N36.N48 |
O=C1CCCCC(C(=O)N2CCCC2C2CCCC2)N1 | O=C1CCCCC4N1.N13CCCC15.C15CCCC1.C34=O |
COc1ccc(Br)c2c(NC(=O)CCCl)c(C(C)=O)oc12 | c14ccc(Br)c2c5c6oc12.C3(=O)CCCl.C6(C)=O.CO4.N35 |
Cc1nc(C(C)[NH3+])oc1c1cc(C)n(C)n1 | Cc1nc2oc13.c13cc(C)n(C)n1.C2(C)[NH3+] |
CC(=O)OC1C[NH+]2CCC(OC(C)=O)C2C(OC(C)=O)C1Cl | C16C[NH+]2CCC7C2C8C1Cl.CC3=O.C4(C)=O.C5(C)=O.O36.O47.O58 |
Cc1c(Cl)cc(Br)cc1C1([NH3+])CCC1 | Cc1c2cc(Br)cc1Cl.C12([NH3+])CCC1 |
CC1(C)CC([NH2+]C2CCCCCC2O)C(C)(C)O1 | CC1(C)CC3C(C)(C)O1.C14CCCCCC1O.[NH2+]34 |
CCc1ccccc1C(=O)c1nccnc1OC | c15ccccc14.c13nccnc12.C34=O.CC5.O2C |
CC(C)C(CC[NH3+])CCC(=O)Nc1ccc(Br)c(Cl)c1Cl | CC(C)C(CC[NH3+])CCC2=O.c13ccc(Br)c(Cl)c1Cl.N23 |
COc1ccc(C2OCCOC2C(=O)[O-])cc1 | c13ccc5cc1.C15OCCOC14.C4(=O)[O-].CO3 |
Cc1ccc(NC(=O)N2CCCCCC2C)nc1 | N14CCCCCC1C.Cc1ccc5nc1.C34=O.N35 |
CC[NH+]1CCC(NC(=O)CSc2nnc(C)c(=O)n2N)CC1 | c17nnc(C)c(=O)n1N.[NH+]14CCC6CC1.C3(=O)C5.CC4.N36.S57 |
CCC(C)N(CC(=O)[O-])C(=O)C1CC(=O)N(c2ccccc2OC)C1 | C17CC(=O)N8C1.c18ccccc14.CCC5C.C6C(=O)[O-].N356.C37=O.O4C |
N#CC1(C(=O)c2ccc3c(c2)CCC(=O)N3)COC1 | c15ccc2c(c1)CCC(=O)N2.N#CC14COC1.C45=O |
COc1cccc(C2=C(O)C(=O)N(c3ccc(Cl)cc3C)C2c2ccc(OCC(C)C)c(OC)c2)c1 | c15cccc(C2=C(O)C(=O)N8C29)c1.c18ccc(Cl)cc1C.c19ccc6c7c1.C4C(C)C.CO5.O46.O7C |
COC(=O)COc1cccc(CNC(=O)CC([NH3+])c2ccccc2)c1 | c16cccc8c1.C4(=O)CC9[NH3+].c19ccccc1.C3(=O)C5.CO3.O56.C78.N47 |
Cc1cc(C)n2nc(CCC=O)nc2n1 | Cc1cc(C)n2nc3nc2n1.C3CC=O |
COc1cccc(c2cc(=O)c3c(OC)cccc3o2)c1 | c16cc(=O)c2c5cccc2o1.c14cccc6c1.CO4.O5C |
CCOC(=O)c1ncc2c(c1CC)-c1cc(OCc3ccccc3)ccc1C2 | c18ncc2c(c19)-c1cc7ccc1C2.c1%10ccccc1.C48=O.CC5.O45.C9C.O67.C6%10 |
CC1=CC(=O)N(c2cnn(C(C)C)c2)C1=O | CC1=CC(=O)N4C1=O.c14cnn3c1.C3(C)C |
CC(C)c1cnc([NH+]=C2CC(C=Cc3cccc(F)c3)[NH+]=C(N3CC[NH+](C4CC=NCC4)CC3)N2)s1 | c17cnc([NH+]=C2CC(C=6)[NH+]=C(N3CC[NH+]5CC3)N2)s1.C=6c1cccc(F)c1.C15CC=NCC1.CC7C |
CCCCCCCCC=CCCCCCCCC(=O)OC(=O)C(O)C(O)C(O)C(O)CO | C2(=O)C(O)C(O)C(O)C(O)CO.C=3CCCCCCCC1=O.CCCCCCCCC=3.O12 |
CCC(C)NC(=O)CCN(c1cc(C)ccc1OC)S(C)(=O)=O | c17cc(C)ccc13.C2(=O)CC5.CCC4C.S6(C)(=O)=O.N567.N24.O3C |
O=C([O-])CCCCCc1ccc(CCCCc2ccccc2)s1 | O=C([O-])CCCCC3.c13ccc4s1.c15ccccc1.C4CCC5 |
CCCOc1ccc(C2=C(O)C(=O)N(c3ccc(OC)cc3)C2c2ccc(OC)cc2)cc1OC | c15ccc(C2=C(O)C(=O)N9C2%10)cc18.c19ccc6cc1.c1%10ccc7cc1.CCC4.O45.O6C.O7C.O8C |
C=CC(C=C)OC(=O)CCCCCOc1ccc(c2ccc(c3ccc4c(c3)C(CCC)(CCC)c3cc(C)ccc3-4)s2)cc1 | c1%10ccc2c(c1)C(CCC)(CCC)c1cc(C)ccc1-2.C5(=O)CCCCC7.c18ccc9cc1.c19ccc%10s1.C=CC6C=C.O56.O78 |
Cc1ccc(NC(=O)COc2ccc(C=C3SC(Nc4cccc(Cl)c4C)=[NH+]C3=O)cc2Br)cc1 | c17ccc(C=%10)cc1Br.C1=%10SC(N9)=[NH+]C1=O.c19cccc(Cl)c1C.Cc1ccc8cc1.C5(=O)C6.N58.O67 |
COc1ccc2[nH]cc(CCNC(=O)NCc3ccncc3)c2c1 | c16ccc2[nH]cc9c2c1.c1%10ccncc1.C9C7.C45=O.CO6.N47.N58.C8%10 |
CC1=C(C)c2c(cccc2n2c(=O)[nH]nc2c2cc3c(C)c(C)[nH]c3cc2O)C1 | c16cc2c(C)c(C)[nH]c2cc1O.CC1=C(C)c2c5cccc2C1.n15c6n[nH]c1=O |
CNC(=O)CS(=O)(=O)C1CN(C(=O)CNS(=O)(=O)c2cccc(F)c2)C1 | C3(=O)CS(=O)(=O)C1CN4C1.S6(=O)(=O)c1cccc(F)c1.C4(=O)C5.CN3.N56 |
C=CCOC(=O)NC(C(=O)[O-])c1ccccc1Cl | c16ccccc1Cl.C56C(=O)[O-].C=CC4.C23=O.O24.N35 |
COc1c(Cl)cc(C(=O)N2CCCC(C)C2)c(OC)c1Cl | c14c(Cl)cc6c5c1Cl.N13CCCC(C)C1.C36=O.CO4.O5C |
CC(=O)C(C)NC(=O)C(Nc1oc(C)nc1Cc1ccn(CP(=O)([O-])[O-])c(=O)c1)C(C)C | c18ccn6c(=O)c1.C2(=O)C4C(C)C.c15oc(C)nc17.CC(=O)C3C.C6P(=O)([O-])[O-].N23.N45.C78 |
CC(C)[NH2+]CC(=O)N1C2CCC1CC(CC(=O)[O-])C2 | N13C2CCC1CC6C2.C5C3=O.C6C(=O)[O-].CC4C.[NH2+]45 |
CC(C)(C[NH3+])NC(=O)C=Cc1ccccc1 | C=4c1ccccc1.CC3(C)C[NH3+].C2(=O)C=4.N23 |
COCC(C)C[NH2+]CCOc1cccc(C)c1 | c14cccc(C)c1.C2C(C)C5.C6C3.CO2.[NH2+]56.O34 |
CN(C(=O)[O-])C1CC2(C)OC13CCOC1C3C2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 | C15CC2(C)OC13CCOC1C3C2C(=O)N17.c17ccc(Cl)c6c1.C6(F)(F)F.CN45.C4(=O)[O-] |
C=CC(=O)Nc1cccc(c2cccc3cnc(Nc4c(F)cc(N5CC[NH+](CCOC)CC5)cc4F)nc32)c1 | c1%13cccc2cnc9nc12.c1%11c(F)cc%12cc1F.c1%10cccc%13c1.N1%12CC[NH+]8CC1.C=CC6=O.C8C7.N6%10.N9%11.O7C |
Cn1nccc1c1oc(C(N)=O)c(C(C[NH3+])Cc2ccccc2)c1Br | c16oc3c4c1Br.Cn1nccc16.c15ccccc1.C4(C5)C[NH3+].C3(N)=O |
CC(C)(C)c1ccc(C(=O)NC2CCN(C(=O)N3CCCCCC3)CC2)cc1 | c19ccc8cc1.C17CCN5CC1.N16CCCCCC1.CC9(C)C.C48=O.C56=O.N47 |
O=[N+]([O-])c1cccc2c1C(Cl)C1CCC(C2)[NH+](Cc2cccc(Br)c2)C1 | O=[N+]([O-])c1cccc2c1C(Cl)C1CCC(C2)[NH+]3C1.c14cccc(Br)c1.C34 |
Cc1c(COc2cc(F)c(C[NH+]3CCCCC3C(=O)[O-])cc2F)cccc1c1ccc2c(c1)OCCO2 | c1%10ccc2c(c1)OCCO2.c15cc(F)c9cc1F.Cc1c8cccc1%10.[NH+]16CCCCC17.C7(=O)[O-].C48.O45.C69 |
COc1c(C)cc(NC(=O)C2(c3ccccc3)CCCCC2)cc1C | c15c(C)cc6cc1C.C178CCCCC1.c18ccccc1.C47=O.CO5.N46 |
CC(Cn1ccnc1)[NH2+]C(C)C(=O)NC1CCCCC1 | C15CCCCC1.n16ccnc1.C4(C)C2=O.CC3C6.[NH2+]34.N25 |
CCC(C)(C)[NH2+]CCN1CCC2CCC(C1)N2C | N15CCC2CCC(C1)N2C.CCC3(C)C.C4C5.[NH2+]34 |
O=C(NCCC1CCC1)c1ccc(Cl)cc1O | c14ccc(Cl)cc1O.C15CCC1.O=C24.C3C5.N23 |
CCC1=C(C(=O)OC)C(c2ccccc2)n2c(sc(=Cc3cn(Cc4ccccc4Cl)c4ccccc34)c2=O)=N1 | CCC1=C(C5=O)C(c2ccccc2)n2c(sc(=Cc3cn6c4ccccc34)c2=O)=N1.c17ccccc1Cl.O5C.C67 |
N#Cc1ccc(c2coc3cc(OCc4cc(c5cccc(C(F)(F)F)c5)no4)ccc3c2=O)cc1 | c1%11coc2cc7ccc2c1=O.N#Cc1ccc%11cc1.c1%10cccc9c1.c18cc%10no1.C9(F)(F)F.O67.C68 |
CC(C)C(C)C[NH2+]Cc1ccc(SC(F)(F)F)cc1 | c14ccc5cc1.CC(C)C(C)C2.S5C(F)(F)F.[NH2+]23.C34 |
Subsets and Splits