smiles
stringlengths 5
185
| safe
stringlengths 8
648
|
|---|---|
CC(C)C1N(C(=O)Nc2cc(F)cc(N3CCOCC3)c2)CC12CCOCC2 | C18N4CC12CCOCC2.c16cc7cc(F)c1.N17CCOCC1.CC8C.C45=O.N56 |
CC(C)CCCCCCCCCCCC(=O)N(CC[NH2+]C(C(=O)[O-])C(=O)[O-])CC[NH2+]C(C(=O)[O-])C(=O)[O-] | CC(C)CCCCCCCCCCCC1=O.C4(C(=O)[O-])C(=O)[O-].C7(C(=O)[O-])C(=O)[O-].N125.C2C3.C5C6.[NH2+]34.[NH2+]67 |
Nc1ncc(c2ccsc2)cc1Br | Nc1ncc3cc1Br.c13ccsc1 |
O=S(=O)(c1cccc(S(=O)(=O)N2CC[NH2+]CC2)c1)N1CCCCCC1 | O=S4(=O)c1cccc(S3(=O)=O)c1.N14CCCCCC1.N13CC[NH2+]CC1 |
CCOc1ccc(S(=O)(=O)N(C)C(C[NH3+])C2CC2)cc1OCC | c15ccc(S8(=O)=O)cc16.C79C[NH3+].N78C.C19CC1.CC3.O35.O46.C4C |
CCNC(CS(=O)(=O)CC)C1CCCC1 | C34CS(=O)(=O)CC.C14CCCC1.CC2.N23 |
CC([NH3+])C(O)OBr | CC([NH3+])C1O.O1Br |
CC(C)CSCC[NH2+]C(C)C1CCCO1 | C16CCCO1.CC(C)C4.C5C2.C36C.S45.[NH2+]23 |
C=CCN=c1scc(c2ccc(C)cc2)n1N=Cc1ccc(C#N)cc1 | C=CCN=c1scc3n1N=Cc1ccc(C#N)cc1.c13ccc(C)cc1 |
C[NH+](CCNC(=O)CCc1ccc2c(c1)OCO2)CCNC(=O)c1nc(Cl)c(N)nc1N | c1%10ccc2c(c1)OCO2.c19nc(Cl)c(N)nc1N.C3(=O)CC%10.C[NH+]57.C5C6.C7C8.C49=O.N36.N48 |
Nc1cncc2nc(Cl)n(C3CC3)c12 | Nc1cncc2nc(Cl)n4c12.C14CC1 |
CC(C)c1cc(c2ccn[nH]2)ccc1P(C)(C)=O | c13cc4ccc1P(C)(C)=O.c14ccn[nH]1.CC3C |
CC(C)COCCOC(=O)C[NH2+]C1CC1 | CC(C)C3.C2(=O)C6.C4C5.C17CC1.O34.O25.[NH2+]67 |
COc1ccc(c2nnc(SCC(=O)N(Cc3ccco3)C3=CCCCC3)n2N)cc1 | N46C1=CCCCC1.c15ccc%10cc1.c1%10nnc9n1N.c18ccco1.C7C4=O.CO5.S79.C68 |
CCc1nn(C)c(CCC([NH3+])COC)c1Cl | c13nn(C)c4c1Cl.C4CC([NH3+])C2.CC3.O2C |
CC(NC(=O)COc1ccc(C2C(SCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)NC(C(=O)[O-])C(C)C | c19ccc6cc1.C16C5C(=O)N1%14.c1%13ccc(F)cc1.c1%14ccc(F)cc1.C%11(C(=O)[O-])C(C)C.CC%10C7=O.C4(=O)C8.C%12C%13O.N4%10.O89.S%125.N7%11 |
CCOC(=O)C1=C(Cn2cc(c3ccccc3)nn2)NC(=O)NC1C | C4(=O)C1=C(C6)NC(=O)NC1C.n16cc7nn1.c17ccccc1.CC5.O45 |
Fc1cccc(F)c1Cn1nc(Br)cc1Br | Fc1cccc(F)c13.n12nc(Br)cc1Br.C23 |
COC(=O)C(CS)[NH2+]C(C)(C)C | C1(=O)C2CS.C3(C)(C)C.CO1.[NH2+]23 |
CC1CCC(n2nnnc2c2cc(N)cc(F)c2)CC1 | c14cc(N)cc(F)c1.CC1CCC3CC1.n13nnnc14 |
CC(C)(C)N(CC(=O)[O-])c1ccc(C#N)cn1 | c14ccc(C#N)cn1.CC2(C)C.C3C(=O)[O-].N234 |
COc1ccc(OC)c(NC(=O)Cn2ccc3c(Cl)cccc32)c1 | n18ccc2c(Cl)cccc21.c15ccc6c7c1.C4(=O)C8.CO5.O6C.N47 |
CC=CC1=CC2=CC(=O)C(C)(OC(=O)c3c(C)c(Cl)c(OC)c(Cl)c3OC)C(OC(C)=O)C2CO1 | C=%11C1=CC2=CC(=O)C6(C)C7C2CO1.c1%10c9c(Cl)c8c(Cl)c1C.C4%10=O.C5(C)=O.CC=%11.O46.O8C.O9C.O57 |
O=C(NCc1cccc(c2cccc(C3OC(C[NH+]4CCCC4CN4CCCC4)CC(c4ccc(CO)cc4)O3)c2)c1)c1ccccc1 | C16OC%13CC7O1.c1%15cccc8c1.c18cccc6c1.c17ccc%16cc1.[NH+]1%10CCCC1%14.c1%12ccccc1.N1%11CCCC1.O=C5%12.N59.C9%15.C%10%13.C%11%14.C%16O |
COc1c(NCC2CCCCC2)[nH]cnc1=O | c13c5[nH]cnc1=O.C16CCCCC1.CO3.N45.C46 |
CC1CCC2(C(=O)[O-])CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO)C5CCC43C)C2C1(C)O | CC1CCC26CCC3(C)C(=CCC4C5(C)CCC(O)C78C5CCC43C)C2C1(C)O.C6(=O)[O-].C7O.C8O |
CC(C)C1CCCC(O)(C2=CCCCO2)CC1 | C13CCCC(O)(C2=CCCCO2)CC1.CC3C |
CCC([NH3+])Cc1cc(OC)ccc1OCCCC(C)C | c15cc3ccc14.C2CCC(C)C.CCC([NH3+])C5.O3C.O24 |
CSCC(C)(O)C[NH2+]Cc1ccn(C)c1 | C4C(C)(O)C2.c15ccn(C)c1.CS4.[NH2+]23.C35 |
C=C(c1cccs1)P(=O)(OCC)c1ccccc1 | C=C(c1cccs1)P(=O)(O2)c1ccccc1.C2C |
Cc1c(C(=O)NCC(O)C[NH+](C)C)cnn1C | Cc1c5cnn1C.C3C(O)C4.C25=O.[NH+]4(C)C.N23 |
C=C([NH3+])c1c(CC)cc2c3c(cccc13)COC2 | C=C([NH3+])c1c4cc2c3c(cccc13)COC2.C4C |
O=C1CN(C(=O)c2cccc(Br)c2)C(c2ccccc2)c2cc(F)ccc2N1 | O=C1CN3C(c2ccccc2)c2cc(F)ccc2N1.c14cccc(Br)c1.C34=O |
CCOc1cc(c2nc(c3cccc(F)c3)n[nH]2)ccc1O | c15cc6ccc1O.c17cccc(F)c1.c16nc7n[nH]1.CC4.O45 |
O=C(NCCc1cnc[nH]1)c1ccc(c2cccs2)s1 | c15ccc7s1.c16cnc[nH]1.c17cccs1.O=C35.C4C6.N34 |
CNc1cc(CC(C)C)[nH+]c2cc(F)c(OC)cc12 | c14cc5[nH+]c2cc(F)c3cc12.C5C(C)C.CN4.O3C |
CC(C)(C)c1ccc(Oc2c([Si](C)(C)C)ccc3ccccc23)cc1 | c15c([Si](C)(C)C)ccc2ccccc12.c16ccc4cc1.CC6(C)C.O45 |
CNC(=O)c1ccc(CN(C)C(=O)c2ccc(OCC(=O)N3C(C)CCCC3C)cc2)cc1 | N16C(C)CCCC1C.c1%10ccc%12cc1.c1%11ccc8cc1.C7C6=O.C4%10=O.N59C.C5%11=O.CN4.C9%12.O78 |
COc1ccc(CSCC(=O)Nc2ccccc2C(=O)NCC2CCCO2)cc1 | c16ccc4cc1.c1%10ccccc1%11.C1%12CCCO1.C9C3=O.C5%11=O.CO6.C84.S89.N3%10.N57.C7%12 |
Brc1cccc2ccc(N3CCC4(CC3)OCCO4)nc12 | Brc1cccc2ccc5nc12.N15CCC2(CC1)OCCO2 |
C[NH2+]C(c1ccc(CC(C)C)cc1)C1CCCCC1 | c14ccc5cc1.C13CCCCC1.C5C(C)C.C234.C[NH2+]2 |
N#CCNC(=O)C1CCCN1c1ccnc(c2c[nH]c3ncc(Cl)cc32)n1 | c18c[nH]c2ncc(Cl)cc12.c16ccnc8n1.C17CCCN16.N#CC5.C47=O.N45 |
Cc1noc2c1ccn2C(C)C | Cc1noc2c1ccn23.C3(C)C |
C[NH2+]CCC(c1ccc(F)cc1)n1ncc2c(OC)cccc21 | n15ncc2c3cccc21.c16ccc(F)cc1.C4CC56.C[NH2+]4.O3C |
O=C([O-])C1CCC[NH+]1C(c1cccnc1)c1ccccc1F | c15ccccc1F.C13CCC[NH+]12.c14cccnc1.O=C3[O-].C245 |
CC(Nc1nc(Cl)nc(N(C)C)n1)c1nccs1 | c13nc4nc(Cl)n1.c15nccs1.CC25.N4(C)C.N23 |
CCc1nc2cc(C[NH+]3CCN(Cc4ccc(F)cc4)CC3)ccn2c1C(=O)NCc1ccc(N(C)CCO)cc1 | c1%14nc2cc%15ccn2c1%13.[NH+]18CCN9CC1.c16ccc(F)cc1.c17ccc%12cc1.C5%13=O.N%11%12C.C%11CO.CC%14.C8%15.C96.N5%10.C%107 |
CCCNC1(C#N)CCCC([NH+](C)CC2CCCN2C)C1 | C14(C#N)CCCC6C1.C17CCCN1C.CCC3.[NH+]56C.N34.C57 |
NC(=O)c1ccc(c2noc(C[NH3+])n2)cc1 | c13ccc5cc1.c15noc4n1.NC3=O.C4[NH3+] |
COc1ccc(CC(=O)Nc2ccc(N3CCCCCC3)cn2)cc1OC | c15ccc9cc16.c17ccc8cn1.N18CCCCCC1.C9C4=O.CO5.N47.O6C |
O=C([O-])CCc1ccc(C2NC(=O)N(CCC3CC[NH2+]CC3)C2=O)cc1 | C17NC(=O)N4C1=O.c16ccc7cc1.C15CC[NH2+]CC1.O=C([O-])CC6.C4C5 |
CC(C)C1Cc2cc(O)c(Cl)c(Cl)c2C1=O | C13Cc2cc(O)c(Cl)c(Cl)c2C1=O.CC3C |
Cc1ncc([N+](=O)[O-])n1CCOc1ccc(F)cc1 | Cc1ncc([N+](=O)[O-])n14.c13ccc(F)cc1.C4C2.O23 |
NS(=O)(=O)c1c(Br)cc(F)c(C(=O)[O-])c1F | NS(=O)(=O)c1c(Br)cc(F)c2c1F.C2(=O)[O-] |
CCCC(Nc1cncc(Cl)n1)C(=O)[O-] | CCCC2C(=O)[O-].c13cncc(Cl)n1.N23 |
CCCOc1ccc(C[NH2+]CCCOCC)cc1OC | c15ccc9cc16.C8CC3.CCC2.O25.C79.[NH2+]78.O34.C4C.O6C |
Nc1nnc(COCc2cccc(Cl)c2)s1 | c16cccc(Cl)c1.Nc1nnc5s1.C35.O34.C46 |
O=C(CCSc1ccc(O)cc1)N1CCOCC1 | c14ccc(O)cc1.N12CCOCC1.O=C2CC3.S34 |
COc1ccccc1CS(=O)(=O)NCCC[NH+]1CCOCC1 | c12ccccc16.[NH+]14CCOCC1.C6S5(=O)=O.C3CC4.CO2.N35 |
COC(=O)c1cccn1c1ccccc1Cl | c14ccccc1Cl.c13cccn14.C23=O.CO2 |
COc1ccc(CCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1Cl | c15ccc7cc1Cl.N14CCN6CC1.c18ccccc1.C7CC4=O.S6(=O)(=O)C8.CO5 |
Cc1nc(C[NH+]2CCCn3cnc(COC(C)C)c3C2)cs1 | [NH+]16CCCn2cnc8c2C1.Cc1nc7cs1.C5(C)C.C67.C48.O45 |
Cc1ncsc1CNc1ncnc2cc(C(=O)[O-])ccc12 | c14ncnc2cc5ccc12.Cc1ncsc16.C5(=O)[O-].C36.N34 |
CC[NH2+]Cc1cc(F)cc(OCC(C)O)c1 | c16cc3cc(F)c1.C2C(C)O.CC4.[NH2+]45.C56.O23 |
O=C(C[NH+]1CCC(C(=O)[O-])CC1)Nc1cccc(C(F)(F)F)c1 | [NH+]13CCC5CC1.c14cccc6c1.O=C2C3.C6(F)(F)F.C5(=O)[O-].N24 |
C=C1NC(=O)NC(c2cccc(F)c2)C1C(=O)Nc1cc(Cl)ccc1OC | C=C1NC(=O)NC7C16.c15cc(Cl)ccc14.c17cccc(F)c1.C36=O.N35.O4C |
C[NH2+]CC(=O)N1CCC(c2ccc3[nH]c(c4ccnc(C)c4)c(C(C)C)c3c2)CC1 | c19ccc2[nH]c8c7c2c1.N15CCC9CC1.c18ccnc(C)c1.C6C5=O.C7(C)C.C[NH2+]6 |
CC(C)C(C)NC(=O)c1cc(c2ccccc2)nc2c1cnn2Cc1ccco1 | c15cc8nc2c1cnn26.c18ccccc1.CC(C)C4C.c17ccco1.C35=O.N34.C67 |
CC[NH2+]Cc1cccc(OCCOCC[NH+]2CCCC2)c1 | c1%10cccc6c1.[NH+]19CCCC1.C3C4.C5C9.CC7.[NH2+]78.C8%10.O36.O45 |
CCCC(CC)Nc1ccc(O)c(Cl)c1 | c13ccc(O)c(Cl)c1.CCCC2CC.N23 |
COc1ccc2c(C(N)=O)cc(=O)n(CC[NH+]3CCC(N(C(=O)[O-])C(c4ccc5c(c4)OCCO5)C(C)(C)C)CC3)c2c1 | c17ccc2c%11cc(=O)n%12c2c1.c1%13ccc2c(c1)OCCO2.[NH+]18CCC%10CC1.C9%13C(C)(C)C.C%11(N)=O.C%12C8.N69%10.C6(=O)[O-].CO7 |
CC(C)OCc1ccccc1CNC(=O)CNC(=O)Cc1cccc(F)c1 | c18ccccc19.c1%10cccc(F)c1.C2(=O)C7.C3(=O)C%10.CC4C.O45.C58.C69.N26.N37 |
CCN(C(=O)CSCc1ccc(CO)cc1)C1CC1 | c17ccc8cc1.C2(=O)C4.N236.C16CC1.CC3.S45.C57.C8O |
CCC[NH+]1CCC(N(C)C(=O)C=Cc2ccccc2)CC1 | [NH+]14CCC5CC1.C=6c1ccccc1.C3(=O)C=6.CCC4.N35C |
CCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2cccc(OCC)c2)cc1 | n15nnc2ccccc21.c1%10ccc6cc1.c1%14cccc%11c1.C%126C4=O.C%13(C)(C)C.C7(=O)C5.N7%12%14.CC8.O8%10.N4%13.O9%11.C9C |
C=CCOc1ccccc1C[NH+]=C(NCC)NCCS(=O)Cc1ccccc1 | c13ccccc16.C6[NH+]=C(N4)N5.C5CS(=O)C7.c17ccccc1.C=CC2.O23.C4C |
CCCCCCC(=O)N1CCC(NC(=O)CC)CC1 | CCCCCCC2=O.N12CCC4CC1.C3(=O)CC.N34 |
CCNC(NCc1nnc2n1CCC2)=[NH+]Cc1ccoc1 | c15nnc2n1CCC2.N3C(N4)=[NH+]C6.c16ccoc1.CC3.C45 |
CCOc1ccc(C(=O)Nc2ccc(C)cc2)cc1N | c15ccc7cc1N.c16ccc(C)cc1.C37=O.CC4.O45.N36 |
CNc1ccc(Cl)c(C[NH+](C)CC2CCCCC2)n1 | c15ccc(Cl)c6n1.C17CCCCC1.[NH+]34C.CN5.C36.C47 |
COc1ccc2c(c1)C1(CC[NH+](CC3CC3)CC1)CN2C(=O)CCc1ccccc1 | c15ccc2c(c1)C1(CC[NH+]6CC1)CN24.c18ccccc1.C4(=O)CC8.C17CC1.CO5.C67 |
CCCN(CC(=O)OC)S(=O)(=O)c1cc(C#N)ccc1C | S5(=O)(=O)c1cc(C#N)ccc1C.C4C2=O.CCC3.N345.O2C |
CCOc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)ccc1OCCC(C)C | c17cc(C2c3c(oc4ccccc4c3=O)C(=O)N29)ccc18.c19ccc(C)cn1.C6CC(C)C.CC5.O57.O68 |
O=C([O-])C1CC(C(=O)NCc2cccnc2)CN(c2ncnc3nc[nH]c23)C1 | c16ncnc2nc[nH]c12.C17CC8CN6C1.c19cccnc1.O=C7[O-].C48=O.N45.C59 |
Nc1cnnc(c2ccc(C(F)(F)F)cc2)c1 | Nc1cnnc4c1.c14ccc3cc1.C3(F)(F)F |
COc1ccc(C(=O)N=c2sc3c(OC)ccc(OC)c3n2C)cc1OC | C8(=O)N=c1sc2c5ccc6c2n1C.c14ccc8cc17.CO4.O5C.O6C.O7C |
COc1cc(c2ccc(NC(=O)c3sc4ccccc4c3Cl)c(OC)c2)ccc1NC(=O)c1sc2ccccc2c1Cl | c1%11sc2ccccc2c1Cl.c1%12sc2ccccc2c1Cl.c17cc%13ccc1%10.c1%13ccc9c8c1.C5%11=O.C6%12=O.CO7.N59.O8C.N6%10 |
CCCCCC1CC(=O)NCC1CO | C12CC(=O)NCC13.CCCCC2.C3O |
CC[NH2+]CCN1C(=O)CSC1c1cccs1 | N14C(=O)CSC15.c15cccs1.C3C4.CC2.[NH2+]23 |
CCOC(=O)c1cn(c2cc(NC(C)=O)ncc2C)nc1C | c18cc6ncc1C.c17cn8nc1C.C37=O.C4(C)=O.CC5.O35.N46 |
CC(C)(C)C1=Cn2cc(C(=O)[O-])c(=O)c3cc(F)c(F)c(c32)O1 | CC(C)(C)C1=Cn2cc4c(=O)c3cc(F)c(F)c(c32)O1.C4(=O)[O-] |
CCNC(NCCc1ccc(C(F)(F)F)cc1)=[NH+]CCCNC(=O)c1cccc(O)c1 | N3C(N4)=[NH+]CCC5.c17ccc8cc1.c16cccc(O)c1.C8(F)(F)F.C4C7.C26=O.CC3.N25 |
COCCOCCC(C(C)C)C(C)O | C3CC(C(C)C)C(C)O.C1C2.CO1.O23 |
CCn1c(CSc2nc(C)cc(C)n2)nnc1SCc1ccc(F)cc1 | c18nc(C)cc(C)n1.n15c6nnc19.c17ccc(F)cc1.CC5.C36.S38.S49.C47 |
NNc1ncc(F)c(N2CCC(CO)C2)n1 | NNc1ncc(F)c3n1.N13CCC4C1.C4O |
COC(=O)C(CC(C)C)NC(=O)COC(=O)CC(NC(C)=O)c1ccc(OC)cc1 | C2(=O)C8CC(C)C.c1%10ccc7cc1.C3(=O)CC9%10.C4(=O)C6.C5(C)=O.CO2.N48.O36.N59.O7C |
CC(C#N)N1CCN(C(=O)c2ccoc2Cl)CC1 | N14CCN3CC1.c15ccoc1Cl.CC4C#N.C35=O |
CCc1c(C)nc2ncnn2c1NCCc1ccc(Cl)cc1 | c15c(C)nc2ncnn2c14.c16ccc(Cl)cc1.C3C6.CC5.N34 |
Cc1cccc(Cc2cnc(NC(=O)c3cccc(C[NH+]4CCOCC4)c3)s2)c1Cl | Cc1cccc%10c1Cl.c18cccc%11c1.c19cnc7s1.[NH+]16CCOCC1.C58=O.C9%10.N57.C6%11 |
CC(CC(=O)[O-])NC(=O)C1CCN(C(=O)C2CC2)CC1 | C16CCN4CC1.CC5CC(=O)[O-].C36=O.C47=O.C17CC1.N35 |
Subsets and Splits