smiles
stringlengths 5
185
| safe
stringlengths 8
648
|
|---|---|
Cc1ccccc1CC(=O)NCc1nc2ccccc2n1C | c15nc2ccccc2n1C.Cc1ccccc16.C6C3=O.N34.C45 |
O=C(CCCc1ncc(c2ccccc2)o1)Nc1cccc2ncccc12 | c14cccc2ncccc12.O=C3CCC5.c15ncc6o1.c16ccccc1.N34 |
O=C(CSc1nnc(c2ccncc2)n1c1ccccc1)c1ccc(Br)cc1 | c16nnc7n15.c14ccc(Br)cc1.c17ccncc1.c15ccccc1.O=C4C3.S36 |
CC(=O)N(C(=O)Cc1ccccc1)c1ccc(N)cc1 | c14ccc(N)cc1.c15ccccc1.C3(=O)C5.CC2=O.N234 |
CCC[NH2+]Cc1sccc1S(=O)(=O)NCCc1[nH]cc[nH+]1 | c16sccc1S5(=O)=O.c17[nH]cc[nH+]1.CCC2.C4C7.[NH2+]23.C36.N45 |
CSCCNc1c(F)cccc1F | c14c(F)cccc1F.C3C2.CS3.N24 |
CCOCC(=O)c1cccc(C(=O)[O-])c1 | c14cccc5c1.C3C4=O.C5(=O)[O-].CC2.O23 |
COc1ccc(C(Br)C(C)C(C)C)cc1Br | c12ccc3cc1Br.C3(Br)C(C)C(C)C.CO2 |
Cc1ccccc1C(=O)OCC(=O)c1cc(C)n(CC2COc3ccccc3O2)c1C | C19COc2ccccc2O1.c17cc(C)n8c1C.Cc1ccccc16.C5C7=O.C46=O.O45.C89 |
CCCCC([NH3+])C(=O)Nc1ccc(F)c(F)c1F | c13ccc(F)c(F)c1F.CCCCC([NH3+])C2=O.N23 |
O=C(OCc1ccccc1[N+](=O)[O-])C(F)(F)C(F)(F)C(F)(F)F | O=C2C(F)(F)C(F)(F)C(F)(F)F.c14ccccc1[N+](=O)[O-].O23.C34 |
O=C1CCCC(C(=O)NCC2(O)CCCCC2)N1 | O=C1CCCC5N1.C16(O)CCCCC1.C35=O.N34.C46 |
CCNc1nc(Oc2cccc(Cl)c2F)nc(N(C)C)n1 | c16nc3nc7n1.c14cccc(Cl)c1F.N7(C)C.CC5.N56.O34 |
CC1CCN(c2ccc(c3cccc(NS(=O)(=O)c4ccc(Cl)s4)c3)nn2)CC1 | S5(=O)(=O)c1ccc(Cl)s1.CC1CCN6CC1.c16ccc8nn1.c18cccc7c1.N57 |
CSc1ccccc1NCC1CC[NH2+]CC1 | c15ccccc13.C14CC[NH2+]CC1.CS5.N23.C24 |
COc1cccc(C(CCc2c(Cl)cccc2Cl)=C(C)[NH2+]CCc2ccccc2)c1 | c13cccc(C=5CC6)c1.c16c(Cl)cccc1Cl.c17ccccc1.C=5(C)[NH2+]4.C4C7.CO3 |
CC1C[NH+](CC(=O)c2ccc(Cl)s2)CC(C)(C)O1 | CC1C[NH+]3CC(C)(C)O1.c14ccc(Cl)s1.C3C4=O |
C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)o1)C(=O)C1CC1 | c14ccc6c7c1.c13ccc(C)o1.C9C2=O.C=CC8.N589.N2%10%11.C%10C4.C5%12=O.C1%12CC1.O6C.O7C.C%113 |
COc1cc(N)c(Cl)cc1C(=O)NCC1CCCOC1C(C)C | c13cc(N)c(Cl)cc15.C17CCCOC16.C25=O.C6(C)C.CO3.N24.C47 |
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCOc3ccc(C)cc3C)s2)c1 | c19nnc(S8(=O)=O)s1.c16ccc(C)cc1C.Cc1cccc%10c1.C4%10=O.C7C5.N49.N78.O56 |
CCCCN(C)c1ccc(C(=O)Nc2conc2C)cc1 | c15ccc7cc1.c16conc1C.CCCC4.N45C.C37=O.N36 |
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)NC4(CCCCCC4)C3=O)ccc21 | N17C(=O)NC2(CCCCCC2)C1=O.N15CCc2cc6ccc21.CCS5(=O)=O.C6(=O)C7 |
Cc1ccc(NS(=O)(=O)Cc2cccc(C[NH3+])c2)cc1 | Cc1ccc4cc1.c15cccc6c1.S3(=O)(=O)C5.N34.C6[NH3+] |
CNC(=O)C1C[NH+](Cc2ccccc2)CCN1C(=O)c1ccc(OC)c(Cn2cccn2)c1 | C17C[NH+]6CCN14.c18ccc5c%11c1.c1%10ccccc1.n19cccn1.C37=O.C48=O.CN3.C6%10.O5C.C9%11 |
CCc1csc(C(Cc2ccc(N)cc2)NC(=O)CC(=O)OC)n1 | c18ccc(N)cc1.c16csc7n1.C4(=O)CC3=O.C57C8.CC6.N45.O3C |
Cc1nc(CC(=O)OC(C)C(=O)N2CC[NH+](Cc3ccccc3)CC2)cs1 | N15CC[NH+]7CC1.Cc1nc8cs1.c19ccccc1.C6(C)C5=O.C8C4=O.O46.C79 |
CCC1CCN(c2nc(C)ccc2C(N)=[NH2+])C1 | c13nc(C)ccc1C(N)=[NH2+].C14CCN3C1.CC4 |
C=CCOc1ccccc1OCC(=O)Nc1oc(C)c(C)c1C#N | c17oc(C)c(C)c1C#N.c15ccccc16.C4C2=O.C=CC3.O35.O46.N27 |
Cc1[nH]ncc1S(=O)(=O)N1CCCC1C1CCCCC1 | Cc1[nH]ncc1S2(=O)=O.N12CCCC13.C13CCCCC1 |
CC1(C)CCC(O)(CN2C(=O)CCCCC2=O)CC1 | CC1(C)CCC4(O)CC1.N13C(=O)CCCCC1=O.C34 |
COc1cccc(C2=C(O)C(=O)N(c3ccc(C)cc3C)C2c2ccc(C)o2)c1 | c14cccc(C2=C(O)C(=O)N5C26)c1.c15ccc(C)cc1C.c16ccc(C)o1.CO4 |
CC1=NN(c2ccc(C(=O)OCC(=O)NC(=O)c3cccs3)cc2)CC1 | CC1=NN(c2ccc9cc2)CC1.c18cccs1.C7C5=O.C49=O.C68=O.O47.N56 |
COc1ccc(OCC(=O)Nc2nc3c(s2)COCC3)cc1 | c18nc2c(s1)COCC2.c16ccc7cc1.C5C4=O.CO6.O57.N48 |
O=C(C1CCC(F)(F)CC1)N1CCCC1CC(O)c1ccccc1 | C13CCC(F)(F)CC1.N12CCCC14.c15ccccc1.C4C5O.O=C23 |
O=C([O-])CCCNC(=O)c1cn[nH]c1C(F)(F)F | O=C([O-])CCC3.c14cn[nH]c15.C5(F)(F)F.C24=O.N23 |
COc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)Oc3ccccc3)cc1CCC2NC(C)=O | c17cc2c(c8c19)-c1ccc%11cc1CCC2N6.c1%10ccccc1.C45=O.C6(C)=O.CO7.O8C.O9C.N5%11.O4%10 |
O=C([O-])CC1CSCCN1C(=O)N1CC[NH+](C2CC2)CC1 | C16CSCCN13.N14CC[NH+]5CC1.O=C([O-])C6.C34=O.C15CC1 |
COCC[NH+]1CC(COC)C2(CCN(C(=O)c3ccc(C)c(C)c3)CC2)C1 | [NH+]17CC9C2(CCN4CC2)C1.c18ccc(C)c(C)c1.C5C7.C48=O.CO5.C69.O6C |
COC(=O)CN1CC(CC[NH3+])c2ccccc21 | N14CC(CC[NH3+])c2ccccc21.C3(=O)C4.CO3 |
O=C(NC(CS)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)[O-])C(CS)NC(=O)C1CCCN1C(=O)C1CCC[NH2+]1 | O=C2C%10CS.C9(CS)C5=O.N15CCCC1%11.N16CCCC1%12.C13CCCN18.C14CCC[NH2+]1.C6%11=O.C%12(=O)[O-].C73=O.C84=O.N29.N7%10 |
COc1ccc(N2CCN(C(=O)c3cncc(NCC[NH+](C)C)c3)CC2)cc1 | c15ccc8cc1.N18CCN4CC1.c1%10cncc9c1.C4%10=O.C6C7.[NH+]7(C)C.CO5.N69 |
COc1cc(NC(=O)Nc2nc(c3ccc(F)cc3)cs2)cc(OC)c1 | c16cc7cc9c1.c1%10ccc(F)cc1.c18nc%10cs1.C45=O.CO6.N49.N58.O7C |
Cc1ccccc1n1c(SCCn2c(C)csc2=O)nnc1N1CCOCC1 | Cc1ccccc16.n16c4nnc17.n15c(C)csc1=O.N14CCOCC1.C3C5.S37 |
CC1(C(=O)[O-])CCN(C(=O)c2cc3ccc(Cl)cc3[nH]2)C1 | c15cc2ccc(Cl)cc2[nH]1.CC16CCN4C1.C6(=O)[O-].C45=O |
CC[NH+]1CCOC(Cn2cncc2C([NH3+])C2CCOC2)C1 | [NH+]13CCOC5C1.n14cncc16.C17CCOC1.C67[NH3+].CC3.C45 |
CC(=Cc1ccccc1)C1NC(=O)c2ccccc2N1C | CC=3C1NC(=O)c2ccccc2N1C.C=3c1ccccc1 |
CCCCOC(=O)C1(c2nc(C)cc(C(=O)NC(CC)C(=O)N3CCN(C(=O)OCC)CC3)n2)C=CC=C(C)C1 | C156C=CC=C(C)C1.c16nc%14cc(C)n1.N19CCN%10CC1.C%13(CC)C9=O.CCCC%11.C45=O.C8%14=O.C7%10=O.O4%11.N8%13.O7%12.C%12C |
CCOC(=O)C12C(=O)C(O)(N=C1c1ccccc1)C1(O[Si](C)(C)C)CCCCC21 | C126C(=O)C(O)(N=C1c1ccccc1)C15CCCCC21.O5[Si](C)(C)C.C36=O.CC4.O34 |
NCC(Cn1nc2ccccn2c1=O)C(F)(F)F | n13nc2ccccn2c1=O.NCC(C3)C(F)(F)F |
N#Cc1ccc(NCCC2CCCCC2)c([N+](=O)[O-])c1 | N#Cc1ccc4c([N+](=O)[O-])c1.C15CCCCC1.C3C5.N34 |
Cc1coc(C(=O)OCC#N)c1C | Cc1coc4c1C.C24=O.C3C#N.O23 |
C[NH+]=C(NCCOc1cccnc1)NCC(C)Oc1ccccc1Br | c15ccccc1Br.C[NH+]=C(N6)N7.c14cccnc1.C7C3C.C6C2.O24.O35 |
CC([NH2+]C(C)(C)C)C(=O)N1CC[NH2+]CC1 | N12CC[NH2+]CC1.CC3C2=O.C4(C)(C)C.[NH2+]34 |
CCCCCCn1nc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2c1=O | n18nc7c2ccccc2c1=O.c16ccc(Cl)cc1[N+](=O)[O-].CCCCCC8.C5C4=O.C37=O.O35.N46 |
Nc1ccc(Cl)nc1Nc1ccc(F)cc1Cl | Nc1ccc(Cl)nc12.c13ccc(F)cc1Cl.N23 |
COC(=O)c1cc(NC(=O)NCc2cnn(c3ccccc3)c2)ccc1Cl | c19cc8ccc1Cl.c1%10cnn%11c1.c1%11ccccc1.C49=O.C56=O.CO4.N58.N67.C7%10 |
CCNC(NC1CCN(CC(F)(F)F)C1)=[NH+]CC1CCC[NH+](CC(C)C)C1 | N2C(N5)=[NH+]C6.C16CCC[NH+]4C1.C15CCN3C1.C3C(F)(F)F.C4C(C)C.CC2 |
COCOc1cc(F)cc(CCc2cncn2C)c1 | c13cc5cc(F)c1.c14cncn1C.COCO3.C5C4 |
Cc1ccc(NC(=O)C2CCCN2C(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)N4CCCC4)cc3C)CC2)cc1NC(=O)c1ccccc1F | Cc1ccc%15cc1%17.c1%16ccc8cc1C.C17CC[NH+]%14CC1.c19ccccc1F.C16CCCN1%10.C%14(C)C%11=O.N1%12CCCC1.C56=O.C%107=O.C%128=O.C%139=O.N5%15.N%11%16.N%13%17 |
Cn1c(NCCSc2ccccc2)nc(c2ccncc2)c(c2ccc(F)cc2)c1=O | Cn1c5nc7c8c1=O.c18ccc(F)cc1.c16ccccc1.c17ccncc1.C3C4.N35.S46 |
CCc1c(Cl)ncnc1Nc1ccc(Cl)c(OC)c1 | c15c3ncnc1Cl.c14ccc(Cl)c2c1.CC5.N34.O2C |
C[Si](C)(C)Cc1ccc(CO)cc1 | c12ccc3cc1.C[Si](C)(C)C2.C3O |
Cc1cc(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)n(C)n1 | c18cccc(S6(=O)=O)c1.Cc1cc7n(C)n1.c19ccccc1.C48=O.N47.N56.C59 |
O=C(C=Cc1ccccc1)Nc1nc(c2ccccn2)cs1 | C=5c1ccccc1.c14nc6cs1.c16ccccn1.O=C3C=5.N34 |
C[NH2+]C(CC1CCOCC1)C1CCOc2ccccc21 | C3(C4)C1CCOc2ccccc21.C14CCOCC1.C[NH2+]3 |
C[NH2+]C1C(O)C(OC2C(NC(=O)C3(O)CC([NH+]=C(N)N)C3)CC([NH3+])C(C3OC(C[NH2+]CCO)=CCC3[NH3+])C2O)OCC1(C)O | C19C(O)C5OCC1(C)O.C16C%10CC([NH3+])C%12C1O.C1%11(O)CC([NH+]=C(N)N)C1.C1%12OC(C7)=CCC1[NH3+].C4%11=O.C8CO.C[NH2+]9.O56.N4%10.[NH2+]78 |
Cc1cc(C(=O)NCc2ccc(F)cc2)cc(S(N)(=O)=O)c1 | Cc1cc5cc(S(N)(=O)=O)c1.c16ccc(F)cc1.C35=O.N34.C46 |
O=C([O-])CCCc1csc(N2CCCNC2=O)n1 | N14CCCNC1=O.O=C([O-])CCC3.c13csc4n1 |
CC(C)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C([NH3+])CC(=O)[O-])C(=O)[O-] | C2(=O)C6CCC[NH+]=C(N)N.C1(=O)C5CCC(=O)[O-].C3(=O)C([NH3+])CC(=O)[O-].CC(C)C4C(=O)[O-].N14.N25.N36 |
CCOc1ccc(NC(=O)c2nn(C)c3ccccc23)c(C(=O)OC)n1 | c19nn(C)c2ccccc12.c17ccc8c%10n1.C59=O.C4%10=O.CC6.O67.N58.O4C |
Cc1ccc(C(=O)COC(=O)c2ccccc2c2ccccc2)cc1 | Cc1ccc5cc1.c16ccccc17.c17ccccc1.C5(=O)C4.C36=O.O34 |
Cc1n[nH]c(C)c1C(=O)Nc1ccccn1 | Cc1n[nH]c(C)c14.c13ccccn1.C24=O.N23 |
O=C(COC(=O)c1ccccc1Cl)NC(=O)NCc1cccs1 | c18ccccc1Cl.c19cccs1.O=C3C6.C28=O.C45=O.O26.N34.N57.C79 |
Cn1c(=O)c2c(nc(Cl)n2Cc2nc(c3cccc(C(F)(F)F)c3)no2)n(C)c1=O | Cn1c(=O)c2c(nc(Cl)n24)n(C)c1=O.c17cccc6c1.c15nc7no1.C6(F)(F)F.C45 |
CCC(Oc1cccc2ccccc12)C(=O)NCCSCc1c(Cl)cccc1Cl | c15cccc2ccccc12.c19c(Cl)cccc1Cl.CCC4C3=O.C6C7.O45.N36.S78.C89 |
CCCNc1ncnc(N2CCC(CC)CC2)c1CCC | c14ncnc5c17.N15CCC6CC1.CCC3.C7CC.N34.C6C |
CC(=O)N1CCN(c2ccc(OCCC3CN(C(=O)[O-])CCN3C(=O)[O-])cc2)CC1 | C1%10CN5CCN16.N14CCN9CC1.c19ccc8cc1.CC4=O.C7C%10.C5(=O)[O-].C6(=O)[O-].O78 |
[N-]=[N+]=CC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 | [N-]=[N+]=CC(=O)C9CCCC%10.c1%11ccccc1.c13ccccc1.C25=O.C46=O.N5%10.O27.C7%11.N69.O48.C83 |
CC[NH2+]Cc1noc(C(C)C2CC2)n1 | c15noc6n1.C67C.C17CC1.CC3.[NH2+]34.C45 |
O=C1c2ccccc2C(=O)N1CC1C[NH2+]CCc2ccccc21 | C3C1C[NH2+]CCc2ccccc21.O=C1c2ccccc2C(=O)N13 |
NC(=O)c1cccc(C2CCCCC2)c1C(=O)N(Cl)Cc1ccccc1 | c13cccc6c14.C16CCCCC1.C4(=O)N(Cl)C5.c15ccccc1.NC3=O |
Cc1nn(C)c(C)c1C1OCCC1CN1C(=O)C2CC3CCCCC3N2C1=O | N14C(=O)C2CC3CCCCC3N2C1=O.Cc1nn(C)c(C)c16.C16OCCC15.C45 |
Cc1ccc(NC(=O)c2ccnc(Nc3cc(Cl)ccc3C)n2)cc1Cl | Cc1ccc6cc1Cl.c17cc(Cl)ccc1C.c18ccnc5n1.C48=O.N46.N57 |
C[NH+](CC(=O)[O-])C1CCCN(C(=O)C2CCCCCCC2)CC1 | C15CCCN3CC1.C16CCCCCCC1.C4C(=O)[O-].C[NH+]45.C36=O |
COc1cc(N2CCN(C(=O)Cn3nc(C#N)c(Cl)c3C)CC2)ccc1Cl | n17nc(C#N)c(Cl)c1C.c15cc6ccc1Cl.N16CCN4CC1.C4(=O)C7.CO5 |
CN(C)C(=O)Nc1sc2c(c1C(=O)[O-])CCCC2 | c15sc2c(c16)CCCC2.CN3C.C34=O.C6(=O)[O-].N45 |
COc1cccc(OC)c1C1SCC(=O)N1CCc1ccc2c(c1)OCO2 | c16ccc2c(c1)OCO2.c13cccc4c17.C17SCC(=O)N15.C5C6.CO3.O4C |
CN(Cc1ccc(Cl)s1)C(=O)C[NH+]1CCN(CC(=O)N2CCCCC2)CC1 | [NH+]16CCN7CC1.c18ccc(Cl)s1.N14CCCCC1.C3(=O)C6.C7C4=O.CN35.C58 |
CS(=O)(=O)OC(CCC(OS(C)(=O)=O)c1cc([N+](=O)[O-])c(Cl)cc1F)c1ccc(Cl)c([N+](=O)[O-])c1 | c15cc([N+](=O)[O-])c(Cl)cc1F.c14ccc(Cl)c([N+](=O)[O-])c1.C24CCC35.CS(=O)(=O)O2.O3S(C)(=O)=O |
Cc1cccc(NC(=O)N2CCN(c3cc(c4ccccc4)ncn3)CC2)c1C | Cc1cccc8c1C.N16CCN7CC1.c17cc9ncn1.c19ccccc1.C56=O.N58 |
O=C([O-])c1cc(I)ccc1OCc1cc(Br)ccc1F | c14cc(I)ccc13.c15cc(Br)ccc1F.O=C4[O-].O23.C25 |
COc1cc(C=C2SC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1 | c16cc(C=9)ccc17.C1=9SC(=S)N%10C1=O.c1%10ccc(C)c(C)c1.c18ccc(Cl)cc1.C5C4=O.CO6.O57.N48 |
CCc1cc(CC)c2c(c1N)CC(=O)N2 | c13cc4c2c(c1N)CC(=O)N2.CC3.C4C |
CCNC(=NCC1([NH+]2CCOCC2)CCSC1)N1CCC(COCc2ccccc2)C1 | N5C(=NC7)N1CCC8C1.C167CCSC1.[NH+]16CCOCC1.c19ccccc1.CC5.C38.O34.C49 |
Cc1ccc(NC(C)c2cccs2)cc1N(C)C | Cc1ccc4cc15.c16cccs1.C36C.N5(C)C.N34 |
CCCCCC[NH2+]CCN1CCC(COC)CC1 | N15CCC6CC1.CCCCCC3.C4C5.[NH2+]34.C26.O2C |
CC(C)N(CCC[NH3+])c1ccc(C(N)=O)cn1 | c14ccc5cn1.C3CC[NH3+].CC2C.N234.C5(N)=O |
N#CCN1CCCC(c2cc(c3ccc4c(c3)CCC4=O)c(c3ccncc3)o2)C1 | c18ccc2c(c1)CCC2=O.N15CCCC6C1.c16cc8c7o1.c17ccncc1.N#CC5 |
Cc1nc(C2C[NH+]3CCCC3CO2)nc(C)c1C[NH3+] | Cc1nc5nc(C)c14.C15C[NH+]2CCCC2CO1.C4[NH3+] |
Cc1ccc(NC(N)=O)c(Cl)c1C | Cc1ccc3c(Cl)c1C.C2(N)=O.N23 |
Subsets and Splits