smiles
stringlengths 5
185
| safe
stringlengths 8
648
|
|---|---|
COc1cccc2ccc(CNCC(C)S(C)=O)nc12 | c13cccc2ccc6nc12.C5C(C)S(C)=O.CO3.C46.N45 |
Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(C=C(C#N)C(=O)Nc3ccc(Br)cc3)cc2Cl)cc1 | Cc1ccc(S(=O)(=O)O5)cc1.c15c(Cl)cc(C=7)cc1Cl.c16ccc(Br)cc1.C=7(C#N)C4=O.N46 |
COc1cccc(C=C(C#N)C(=O)Nc2cccc3ccccc23)c1OCc1cccc(Cl)c1 | c18cccc2ccccc12.c16cccc(C=9)c17.c1%10cccc(Cl)c1.C=9(C#N)C4=O.CO6.N48.O57.C5%10 |
COc1ccccc1c1c2c(nc3ccc4ccccc4c31)-c1ccccc1C2=O | c16c2c(nc3ccc4ccccc4c13)-c1ccccc1C2=O.c15ccccc16.CO5 |
CCOc1c(Br)cc(c2nccn2S(C)(=O)=O)cc1OC | c14c5cc6cc1Br.c16nccn1S(C)(=O)=O.CC3.O34.O5C |
COc1cc(C=NNC(=O)CNC(=O)c2ccc(F)cc2)ccc1OCc1ccccc1 | c15cc(C=NNC(=O)C7)ccc16.c18ccc(F)cc1.c19ccccc1.C38=O.CO5.N37.O46.C49 |
COc1ccc(NC(=O)COC(=O)CCc2c(C)nn(C)c2C)c(OC)c1 | c16ccc8c7c1.c19c(C)nn(C)c1C.C3(=O)CC9.C4(=O)C5.CO6.N48.O35.O7C |
OCC1=C(C#CCCNc2ncnc3ccccc23)CCCC1 | OCC1=C(C#CCC4)CCCC1.c15ncnc2ccccc12.N45 |
COCCN1CC(CNC(=O)Nc2cccc3nc(C)ccc23)CC1=O | c18cccc2nc(C)ccc12.N19CC%10CC1=O.C6C9.C45=O.CO6.C7%10.N47.N58 |
CCOC(=O)C1C[NH2+]CCN1Cc1cc(F)cc(C#N)c1 | c16cc(F)cc(C#N)c1.C15C[NH2+]CCN14.C25=O.CC3.O23.C46 |
O=C(CSc1cccs1)NC1(C(=O)[O-])CCCCCC1 | C135CCCCCC1.c16cccs1.O=C2C4.C5(=O)[O-].S46.N23 |
CC[NH2+]C(CC(CC)CC)c1cccc(F)c1Br | C34CC(CC)CC.c14cccc(F)c1Br.CC2.[NH2+]23 |
CCOc1ncccc1C(=O)NCc1nnc2n1CCCCC2 | c18nnc2n1CCCCC2.c15ncccc17.C37=O.CC4.O45.N36.C68 |
CC(c1nc(Cc2ccccc2F)no1)N1CC[NH2+]CC1 | c16ccccc1F.c14nc5no1.N13CC[NH2+]CC1.CC34.C56 |
CCc1nc(C[NH+]2CCN(C(=O)c3cc(C)cc(C)c3)CC2)cs1 | c16cc(C)cc(C)c1.[NH+]15CCN4CC1.c17nc8cs1.C46=O.CC7.C58 |
CCCCCCCCCCCCCCc1cccc(OCCCCOC(=O)CCC[N+](C)(C)Cc2ccccc2)c1 | CCCCCCCCCCCCCC9.c19cccc6c1.C3(=O)CCC7.c1%10ccccc1.C4CCC5.[N+]78(C)C.O46.O35.C8%10 |
O=C(NN=Cc1cccnc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 | O=C(NN=Cc1cccnc1)C2=O.c13ccc([N+](=O)[O-])cc1.N23 |
Cc1cc(C)c(C(=O)NCC(C(=O)[O-])C2CCOCC2)o1 | Cc1cc(C)c5o1.C4C6C(=O)[O-].C16CCOCC1.C35=O.N34 |
CCc1cc(CC(=O)c2cc(C)nnc2CC)n(C)n1 | c13cc(C)nnc16.c14cc5n(C)n1.C5C3=O.CC4.C6C |
Cc1cc(c2ccc3c(c2)CCC(C[NH2+]CC(O)COc2ccccc2)O3)ccc1C(=O)[O-] | c1%10ccc2c(c1)CCC9O2.Cc1cc%10ccc18.c15ccccc1.C7C(O)C4.C8(=O)[O-].C69.[NH2+]67.O45 |
CC(C)COC(=O)c1ccc(C(N)=[NH+]C=O)cc1 | c14ccc(C(N)=[NH+]C=O)cc1.CC(C)C3.C24=O.O23 |
CS(=O)(=O)c1ccc2nc(Nc3ccc(N4CCOC4=O)cc3)c3[nH]ncc3c2c1 | CS(=O)(=O)c1ccc2nc5c3[nH]ncc3c2c1.c16ccc7cc1.N17CCOC1=O.N56 |
CCC(C(=O)Nc1cccc(c2cc3c(o2)CCN(C(=O)c2ccccc2Cl)C3)c1)c1ccccc1 | c19cc2c(o1)CCN5C2.c16cccc9c1.c17ccccc1Cl.CCC8C4=O.c18ccccc1.C57=O.N46 |
COc1ccc(C(OCC2=CC(C)C(C)=C(c3ccc(COC(=O)CCC(=O)[O-])cc3)C=C2)(c2ccccc2)c2ccc(OC)cc2)cc1 | C7C1=CC(C)C(C)=C(c2ccc5cc2)C=C1.c19ccc%11cc1.C4(=O)CCC(=O)[O-].c1%13ccc%10cc1.c1%12ccccc1.C6%11%12%13.CO9.O67.C85.O48.O%10C |
NNC(Cc1cccnc1)c1ccc(Cl)cc1F | c12ccc(Cl)cc1F.c13cccnc1.NNC2C3 |
Cn1cc(C([NH3+])C(=O)Cc2ccn(C3CCCC3)n2)cn1 | Cn1cc5cn1.C5([NH3+])C(=O)C4.c14ccn6n1.C16CCCC1 |
CCNC(=O)C1OC(n2cnc3c(N)nc(C#CCOc4ccccc4)nc32)C(O)C1O | n1%10cnc2c(N)nc(C#CC6)nc21.C19OC%10C(O)C1O.c17ccccc1.C59=O.CC8.N58.O67 |
COC(=O)C(OCC=CCn1cnc2c(Cl)nc(NC(=O)OC(C)(C)C)nc21)P(=O)(OC)OC | n1%11cnc2c(Cl)nc9nc21.C3(=O)C6P(=O)(OC)OC.C8(C)(C)C.C7C=%10.C=%10C%11.C45=O.CO3.O67.N59.O48 |
c1cc(C[NH2+]C2CCNC2)cc(c2ccncc2)c1 | c1cc5cc6c1.c16ccncc1.C14CCNC1.C35.[NH2+]34 |
CCCCC(CC)CN(CC(CC)CCCC)C(=O)CN(CC)c1ccc(C=c2c(C(C)(C)C)nn3c2nnc3c2cc(CO)cc(OC)c2OC)s1 | c1%14ccc(C=c2c%15nn3c7nnc23)s1.c17cc6cc8c19.CCCCC(C%10)CC.C%11C(CC)CCCC.C5(=O)C%12.C%15(C)(C)C.N5%10%11.N%12%13%14.C%13C.C6O.O8C.O9C |
CC(=O)C=C(C)OCC(C)C | CC(=O)C=2.C=2(C)O1.C1C(C)C |
Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnnn4C)cc3s2)c(C)c1 | c1%11nc2ccc%10cc2s1.Cc1ccc9c(C)c1.c1%12nnnn1C.C5(=O)C7.C6(=O)C8.N59.S7%11.N6%10.S8%12 |
CCOC(=O)c1ccc(C[NH2+]CC(O)c2ccc(Cl)cc2)o1 | c19ccc(Cl)cc1.c17ccc8o1.C6C9O.C37=O.CC4.O34.C58.[NH2+]56 |
COc1cc(C2C(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc(OC)c1OC | N18C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.c15cc%10cc6c17.c19ccc(C)c(Cl)c1.C1%10C8C(=O)N19.CO5.O6C.O7C |
COc1ccc2[nH]c(C(=O)N3CCC(O)(c4ccc(C)cc4)C3)c(C)c2c1 | c16ccc2[nH]c7c(C)c2c1.N15CCC8(O)C1.c18ccc(C)cc1.C57=O.CO6 |
Cc1ccc(N)c(NC(C)CC(C)O)n1 | Cc1ccc(N)c3n1.C2(C)CC(C)O.N23 |
C=CCN=c1scc(c2cccc(Cl)c2)n1N=C(C)c1ccncc1 | C=CCN=c1scc3n1N=C(C)c1ccncc1.c13cccc(Cl)c1 |
Cc1ccc(OC2CCN(C(=O)c3ccc(c4ccccc4)cc3)CC2)nn1 | Cc1ccc6nn1.C17CCN5CC1.c18ccc9cc1.c19ccccc1.C58=O.O67 |
Cc1ccc(NC(=O)COc2ccc(c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 | Cc1ccc8cc1S7(=O)=O.c16ccc9cc1.c19ccccc1.N17CCOCC1.C4(=O)C5.N48.O56 |
CN(c1c2c(c([O-])c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(CC(F)F)C2)S(C)(=O)=O | c16c2c(c([O-])c3ncc8cc13)C(=O)N7C2.c19ccc(F)cc1.C7C(F)F.S5(C)(=O)=O.CN56.C89 |
O=C(NCc1ccc(F)cc1)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl | c17cc(S5(=O)=O)ccc1Cl.c18ccc(F)cc1.c16cccc9c1.C9(F)(F)F.O=C37.N34.C48.N56 |
Cc1cc(=O)cc(C)n1C(CC(=O)[O-])c1ccccc1 | Cc1cc(=O)cc(C)n12.C23CC(=O)[O-].c13ccccc1 |
[NH3+]CCCNC(=O)C(c1ccccc1)[NH+]1CCSCC1 | c15ccccc1.[NH+]14CCSCC1.C2(=O)C45.[NH3+]CCC3.N23 |
CCOc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1OCC | c19nc2ccccc2[nH]1.c17ccc%10cc18.C4%10=O.CC5.O57.N49.O68.C6C |
CCC(C)N(CC(=O)Nc1cccc(C)c1C)C(=O)C1CCOC1 | c16cccc(C)c1C.C17CCOC1.CCC4C.C5C2=O.N345.C37=O.N26 |
CC1(C)NC(=O)N(CCN(CCO)CC(F)F)C1=O | CC1(C)NC(=O)N5C1=O.C4C(F)F.C5C2.N234.C3CO |
CC(=O)N1CCC(c2nc(C(=O)c3ccccc3)no2)CC1 | N14CCC7CC1.c17nc5no1.c16ccccc1.CC4=O.C56=O |
CCCC(CC(C)C1=NCCC(C(=O)[O-])C1)C(=O)[O-] | CCCC(CC(C)C1=NCCC2C1)C(=O)[O-].C2(=O)[O-] |
CC1(C)c2ccccc2-c2ccc(c3nc(c4ccccc4)nc(c4cc5c(c6ccccc6n5c5ccccc5)c5c4ccc4c6cccc(c7ccccc7)c6oc45)n3)cc21 | c1%11cc2c(c3ccccc3n28)c2c1ccc1c3cccc%12c3oc12.CC1(C)c2ccccc2-c2ccc9cc21.c19nc%10nc%11n1.c1%10ccccc1.c18ccccc1.c1%12ccccc1 |
O=C(NC1CCC(n2cccn2)CC1)C1CCC1 | C14CCC6CC1.n16cccn1.C15CCC1.O=C35.N34 |
COC(=O)COc1ccc(C(=O)NC(=O)Nc2ccc(C(N)=S)cc2)cc1 | c19ccc(C(N)=S)cc1.c18ccc%10cc1.C3(=O)C7.C4%10=O.C56=O.CO3.O78.N45.N69 |
COc1ccc2nccc(CCCc3cscc3C#CCOC(=O)C3CCC[NH2+]C3)c2c1 | c16ccc2nccc8c2c1.c19cscc1C#CC5.C17CCC[NH2+]C1.C8CC9.C47=O.CO6.O45 |
CCc1cc2c(Nc3cc(Cl)c(Cl)cc3Cl)ncnc2s1 | c16cc2c4ncnc2s1.c15cc(Cl)c(Cl)cc1Cl.CC6.N45 |
CC(C(=O)NC1CCCCC1)n1cc(I)cn1 | C13CCCCC1.n14cc(I)cn1.CC4C2=O.N23 |
CC(=O)N(CCCc1ccccc1)CCC(=O)NCc1ccccc1 | c17ccccc1.c18ccccc1.C5CC3=O.C4CC7.CC2=O.N245.N36.C68 |
Cc1ccc2sc(CO)c(Br)c2c1 | Cc1ccc2sc3c(Br)c2c1.C3O |
CCC(CCO)NC(=O)Nc1cccc(Cl)c1OC | c16cccc(Cl)c14.CCC5CCO.C23=O.N25.N36.O4C |
CC[NH2+]C(CSc1ccccc1C)c1ccc(F)c(C)c1 | c15ccc(F)c(C)c1.c16ccccc1C.C35C4.CC2.[NH2+]23.S46 |
CCOC(=O)CC1(C(=O)OCC)[NH+]=C2N(CCCC23CCOCC3)O1 | C189[NH+]=C2N(CCCC23CCOCC3)O1.C4(=O)C9.C58=O.CC6.O46.O57.C7C |
CC1COCCC1NC(=O)N1CCCC2(CCCC2)C1 | N14CCCC2(CCCC2)C1.CC1COCCC15.C34=O.N35 |
O=C(Cc1ccc(F)c(F)c1)c1c[nH]c2ncc(Br)cc12 | c13c[nH]c2ncc(Br)cc12.c14ccc(F)c(F)c1.O=C3C4 |
CC(C)(C#N)CCCOc1ccccc1C(N)=O | CC(C)(C#N)CCC2.c13ccccc14.C4(N)=O.O23 |
COC(=O)c1ccc(COCC2CCOCC2)c(Br)c1 | c16ccc8c(Br)c1.C17CCOCC1.C36=O.CO3.C48.O45.C57 |
CCCCCCCc1c(C)nn(C(=O)COc2ccc(C)cc2)c1C | c15c(C)nn(C(=O)C3)c1C.CCCCCCC5.c14ccc(C)cc1.O34 |
CC(C)OC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3 | c19nc2sc3c(c2c(=O)n17)CCCC3.c18ccco1.C4(=O)C6.CC5C.O45.S69.C78 |
CC(C)Oc1ncccc1NC(=O)N1CC2(CCOCC2)C1 | N14CC2(CCOCC2)C1.c16ncccc17.CC5C.C34=O.O56.N37 |
CCOC(=O)c1c2c(nn1C)CCCC2 | c15c2c(nn1C)CCCC2.C35=O.CC4.O34 |
O=C(CC1CCCCN1S(=O)(=O)c1ccccc1)Nc1ccccc1F | S3(=O)(=O)c1ccccc1.C15CCCCN13.c14ccccc1F.O=C2C5.N24 |
CCC(=O)N(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)CC1CCCO1 | c17c(C)c6n(C)c1C.C18CCCO1.CCC3=O.C4C7=O.N345.C26=O.O2C.C58 |
CCCc1nc2cc(Cl)c(Cl)cc2n1CCCCC(=O)[O-] | c14nc2cc(Cl)c(Cl)cc2n13.C3CCCC(=O)[O-].CCC4 |
N#Cc1cn(c2ccc(C(=O)[O-])c(O)c2)cc1c1cccs1 | N#Cc1cn4cc15.c14ccc3c(O)c1.c15cccs1.C3(=O)[O-] |
COC(=O)C1=CC(OC(C)=O)C(C(COC(C)=O)OC(C)=O)O1 | C2(=O)C1=CC8C9O1.C79C6.C3(C)=O.C4(C)=O.C5(C)=O.CO2.O38.O46.O57 |
CCC(=O)N1CCC([NH2+]C2CC(C)C2)CC1 | N13CCC4CC1.C15CC(C)C1.CCC3=O.[NH2+]45 |
CN(C)c1cc[n+](CC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1 | N14c2ccccc2Sc2ccc(Cl)cc21.c15cc[n+](CC4=O)cc1.CN5C |
C=CCCC([NH2+]C)C1CCCCC1C(F)(F)F | C13CCCCC14.C=CCCC23.C4(F)(F)F.[NH2+]2C |
C[NH2+]CCOc1ccc2c(c1)C(Cc1ccccc1)C([NH+]1CCCC1)CC2 | c14ccc2c(c1)C(C7)C6CC2.c17ccccc1.[NH+]16CCCC1.C5C3.C[NH2+]5.O34 |
Cc1ccnc(NC(C)c2cn(c3ccccc3)nn2)n1 | Cc1ccnc5n1.c16cn7nn1.c17ccccc1.C46C.N45 |
COc1cc(C=CC(=O)NCC(c2ccco2)[NH+]2CCCCC2)cc(OC)c1OC | c14cc(C=9)cc5c16.[NH+]18CCCCC1.c1%10ccco1.C=9C3=O.C7C8%10.CO4.N37.O5C.O6C |
CC(C)C(NC(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)NC3CCCCC3)ccc2Cl)CC1)C(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1 | c1%15cc7ccc1Cl.c1%16ccc(Cl)cc18.CC(C)C%13C%11=O.C16CC[NH+]%14CC1.C15CCCCC1.N1%12CCCC1.C%14C9=O.C46=O.C%107=O.C%128=O.N4%13.N9%15.N%105.N%11%16 |
CCOC1CC([NH2+]Cc2cc(Br)ccc2F)C1(C)CC | c18cc(Br)ccc1F.C14CC6C17C.CC3.O34.[NH2+]56.C58.C7C |
Cc1ccc2[nH]c(C(=O)Nc3cccc(C(=O)N(C)C)c3)cc2c1C | Cc1ccc2[nH]c7cc2c1C.c16cccc8c1.C47=O.C58=O.N5(C)C.N46 |
O=C(CC1Cc2ccc(Cl)cc2C1)C1C(=S)C[NH2+]C1C(=O)N1CCCC1 | C16Cc2ccc(Cl)cc2C1.C15C(=S)C[NH2+]C14.N13CCCC1.O=C5C6.C34=O |
CC(C)(C)n1nc2c(c1NC(=O)C(=O)NCCC1=CCCCC1)CSC2 | n17nc2c(c16)CSC2.C5CC1=CCCCC1.C3(=O)C4=O.CC7(C)C.N36.N45 |
O=C(C1CCN(c2nc3ccccc3s2)CC1)N1CCN(c2ccccc2)CC1 | c15nc2ccccc2s1.C17CCN5CC1.N14CCN6CC1.c16ccccc1.O=C47 |
COc1cc(C(N)=[NH2+])ccc1OCc1cccc(Cl)c1F | c13cc(C(N)=[NH2+])ccc14.c15cccc(Cl)c1F.CO3.O24.C25 |
Cc1ccccc1n1c(SCc2cccc(C#N)c2)nnc1c1cc2occc2n1C | c17cc2occc2n1C.c14cccc(C#N)c1.Cc1ccccc15.n15c6nnc17.S36.C34 |
COc1cccc2oc(c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(N)=O)c([N+](=O)[O-])c3)cc12 | c18nc2ccccc2c(=O)n1N=Cc1ccc7c([N+](=O)[O-])c1.c16cccc2oc8cc12.C5C(N)=O.CO6.O57 |
CCC(C(=O)OC)c1c(C(=O)OC)c2n(c(=O)c1[N+](=O)[O-])C(C(=O)OC)CC2=NO | c17c6c2n(c(=O)c1[N+](=O)[O-])C(C5=O)CC2=NO.CCC7C3=O.C46=O.O3C.O4C.O5C |
COCC(=O)Nc1ccc2nc(SCc3cc(=O)n4oc(C)cc4n3)sc2c1 | c19cc(=O)n2oc(C)cc2n1.c18ccc2nc%10sc2c1.C6C5=O.CO6.N58.S7%10.C79 |
Cc1ccc(C(O)c2cc(C)c(F)cc2F)o1 | c14cc(C)c(F)cc1F.Cc1ccc3o1.C34O |
Oc1cccc(C[NH2+]C2CCN3CCCCC23)c1O | C15CCN2CCCCC12.Oc1cccc6c1O.C46.[NH2+]45 |
CCCC(C)(C)n1nnnc1c1cc(N)ccc1C | c13cc(N)ccc1C.CCCC2(C)C.n12nnnc13 |
CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccccc3Sc3ccccc3)nc2c1 | CCS(=O)(=O)c1ccc2oc7nc2c1.c16ccccc18.c19ccccc1.C5C4=O.S57.N46.S89 |
CC(Cl)CCCc1ccc(Cl)s1 | CC(Cl)CCC2.c12ccc(Cl)s1 |
Cc1cc(N)ccc1C1(C)CNC(=O)C1 | Cc1cc(N)ccc12.C12(C)CNC(=O)C1 |
Cc1cc(C)c(N2CCCC2)c(C)c1NC(=O)c1cscc1NS(=O)(=O)c1ccccc1 | Cc1cc(C)c5c(C)c16.S4(=O)(=O)c1ccccc1.c18cscc17.N15CCCC1.C38=O.N36.N47 |
COCCN(CCOC)C(=O)Nc1cccc(N)c1 | c18cccc(N)c1.C4C6.N267.C7C5.C23=O.CO4.O5C.N38 |
O=C(CNc1nccc(C(F)(F)F)n1)N1CC[NH2+]CC1 | c14nccc5n1.N12CC[NH2+]CC1.O=C2C3.C5(F)(F)F.N34 |
CCN(CC(N)=O)C(=O)C1CC2CC2C1 | C16CC2CC2C1.C5C(N)=O.N345.C36=O.CC4 |
COc1cc(OCCO)c(F)c(C(Nc2ccc(C(N)=[NH+]C(=O)c3ccccc3)cc2)c2nc(OC(C)OC(=O)[O-])n(c3ncccn3)n2)c1 | c1%16ccc(C(N)=[NH+]C5=O)cc1.c1%13cc%14c(F)c7c1.c16nc%12n8n1.c15ccccc1.c18ncccn1.C9CO.C%1567.C%10%11C.C4(=O)[O-].CO%13.O9%14.N%15%16.O%10%12.O4%11 |
Subsets and Splits