smiles
stringlengths 5
185
| safe
stringlengths 8
648
|
|---|---|
CC1=NC(C)C(C(=O)[O-])(C(C)C)C(c2ccc(Cl)cc2Cl)C1C#N | CC1=NC(C)C34C5C1C#N.c15ccc(Cl)cc1Cl.C3(=O)[O-].C4(C)C |
CCOc1ncccc1CNC(=O)CSCc1ccc(C)cc1 | c14ncccc18.c19ccc(C)cc1.C2(=O)C6.CC3.O34.C58.N25.S67.C79 |
Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(OC2CC[NH+](C)CC2)cc1)S(C)(=O)=O | Cc1c8cccc1Cl.c19ccc5cc1.C14CC[NH+](C)CC1.C6CCC3=O.S7(C)(=O)=O.N678.N39.O45 |
O=C(NC1CCCC1F)C1CCc2ccccc2O1 | C15CCc2ccccc2O1.C14CCCC1F.O=C35.N34 |
CCOC(=O)C1CCCCC1NC(=O)c1csc(COC(=O)c2ccccc2)n1 | C1%11CCCCC19.c1%10csc4n1.c1%12ccccc1.C3%11=O.C6%10=O.C5%12=O.CC7.O37.N69.C84.O58 |
CCNc1cc(CC)[nH+]c2c(Cl)cc(I)cc12 | c14cc5[nH+]c2c(Cl)cc(I)cc12.CC3.N34.C5C |
Cc1cccc(Cc2nc(=O)cc(c3cnn(C)c3)[nH]2)c1 | c14nc(=O)cc6[nH]1.Cc1cccc5c1.c16cnn(C)c1.C45 |
CCCOC(=O)C=CCCCCCCCCC(=O)OCCC | C=5CCCCCCCCC2=O.C1(=O)C=5.CCC3.C4CC.O13.O24 |
O=C(C1CCCCC1(F)F)N1CCS(=O)(=O)CC1C1CCC1 | N12CCS(=O)(=O)CC14.C13CCCCC1(F)F.C14CCC1.O=C23 |
Oc1ccc(C2(c3ccc(O)c(c4ccccc4)c3)CCCCC2)cc1 | c16ccc(O)c7c1.Oc1ccc5cc1.C156CCCCC1.c17ccccc1 |
C=CN(CC1CC1C1CC=CCC1)C(=O)C(C)(C)C | C14CC1C1CC=CCC1.C2(=O)C(C)(C)C.C=CN23.C34 |
COc1ccnc(N2CCN(C(=O)NC3CC4CC4C3)CC2)c1 | c17ccnc8c1.N18CCN5CC1.C19CC2CC2C1.C56=O.CO7.N69 |
CC(C)C(Cc1ccc(F)cc1)NC(=O)N1CCCC(CO)C1 | c16ccc(F)cc1.N13CCCC5C1.CC(C)C4C6.C23=O.N24.C5O |
O=C(CCc1cccn1CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21 | C8C1c2ccccc2-c2ccccc21.C9C1c2ccccc2-c2ccccc21.c1%10c(F)c(F)c(F)c(F)c1F.C%12CCCC%11C6=O.c14cccn1%12.O=C3CC4.C57=O.N7%11.O58.O6%10.O39 |
[NH3+]Cc1nc2ccccc2s1 | c13nc2ccccc2s1.[NH3+]C3 |
CC(=O)SC(Cc1ccccc1)C(=O)NC1CSC(c2ccccc2)N(CC(=O)[O-])C1=O | C15CSC8N6C1=O.C4(C7)C3=O.c17ccccc1.c18ccccc1.CC(=O)S4.C6C(=O)[O-].N35 |
CCC(=O)Nc1cccc(NC2CCOC2C)c1C | c14cccc5c1C.C16CCOC1C.CCC3=O.N34.N56 |
CC(=O)C(CO)OC1[NH2+]CC2C(c3ccccc3C)CCCC12 | C15[NH2+]CC2C6CCCC12.c16ccccc1C.CC(=O)C4CO.O45 |
COC(=O)c1c(O)ccc(O)c1C(=O)c1c(O)cc2c(c1O)C1=CCC3(C2)C(OC(C)=O)c2cc(C)cc([O-])c2C(=O)C3(O)C1=O | c18c(O)cc2c(c1O)C1=CCC3(C2)C(O5)c2cc(C)cc([O-])c2C(=O)C3(O)C1=O.c16c(O)ccc(O)c17.C46=O.C78=O.C5(C)=O.CO4 |
CSCCCn1nnc(N)c1C1CC1 | n13nnc(N)c14.C2CC3.C14CC1.CS2 |
COC1[CH][CH]C(C(C)=C(C(=O)[O-])C(C(=O)[O-])=C(C)C)[CH]1 | C=3(C=4C(=O)[O-])C(=O)[O-].C12[CH][CH]C(C=3C)[CH]1.C=4(C)C.CO2 |
C#CC1=CCCCCCCC(OC(=O)C(NC(=O)C[NH3+])C(C)CC)=C1 | C#CC1=CCCCCCCC(O2)=C1.C2(=O)C4C(C)CC.C3(=O)C[NH3+].N34 |
CC(=O)CC(=O)ONCCO | CC(=O)CC1=O.O1NCCO |
CC1CCC(OC(CBr)c2cccc(Cl)c2)CC1C | CC1CCC4CC1C.c15cccc(Cl)c1.C35CBr.O34 |
Cc1nc(N2CCC(C(=O)NCCCc3ccccc3)CC2)c2c(C)c(C)oc2n1 | Cc1nc6c2c(C)c(C)oc2n1.N16CCC7CC1.c18ccccc1.C5CC8.C47=O.N45 |
CN(C)c1cccc2c(S(=O)(=O)OCCCCCC3CC4(NC(=O)C(F)(F)F)Nc5ccc(Sc6ccccc6)cc5C34)cccc12 | c19cccc2c(S(=O)(=O)O8)cccc12.C1%11CC2%10Nc3ccc%12cc3C12.C8CCCC%11.C7(=O)C(F)(F)F.c1%13ccccc1.CN9C.N7%10.S%12%13 |
CC(=O)OC1CCCC1(C(=O)[O-])C(CC(C)C)CC(C)C | C5(CC(C)C)CC(C)C.C13CCCC145.CC2=O.C4(=O)[O-].O23 |
CC1CN(CC(=O)N2CCSc3ccccc32)CC(C)[NH2+]1 | N14CCSc2ccccc21.CC1CN5CC(C)[NH2+]1.C5C4=O |
Cc1cccc(C(=O)N2CCC([NH2+]CC3CC3)CC2)c1Br | Cc1cccc7c1Br.N14CCC6CC1.C47=O.C18CC1.[NH2+]56.C58 |
CCC(Cn1ccnc1)NC(=O)c1ccc(C#CC(C)(C)O)cc1 | c14ccc(C#CC(C)(C)O)cc1.CCC3C5.n15ccnc1.C24=O.N23 |
Nc1cc(C(=O)OCCC2CCCO2)n(C2CC2)c1 | Nc1cc5n7c1.C16CCCO1.C35=O.C4C6.C17CC1.O34 |
COCC[NH2+]Cc1ccc(Sc2ccccc2Br)c(F)c1 | c16ccc7c(F)c1.c18ccccc1Br.C3C4.CO3.[NH2+]45.C56.S78 |
COC(=O)c1cc(N(CCO)CC(F)(F)F)ncc1N | c16cc5ncc1N.C4C(F)(F)F.C26=O.N345.C3CO.CO2 |
COCCCn1c(SCC(=O)NC(=O)NCc2cccs2)nnc1c1ccccc1Cl | n1%10c%12nnc14.c14ccccc1Cl.c1%11cccs1.C7CC%10.C9C3=O.C56=O.CO7.S9%12.N35.N68.C8%11 |
CC(C)Cn1ccnc1CNC(=O)C1CCC[NH+]1C1CC1 | n16ccnc17.C15CCC[NH+]14.CC(C)C6.C25=O.C14CC1.C37.N23 |
O=C(CCN1C(=S)NC(c2ccccn2)C1c1ccco1)Nc1ccc(F)cc1 | N14C(=S)NC6C17.c15ccc(F)cc1.c16ccccn1.O=C3CC4.c17ccco1.N35 |
CC(CO)n1cnnc1c1cccc(NC(=O)c2cc(Nc3ccc(F)cc3)ccc2F)n1 | c18cc6ccc1F.c1%10cccc5n1.c17ccc(F)cc1.n19cnnc1%10.CC9CO.C48=O.N45.N67 |
Cc1csc2c(O)cc(CC(=O)[O-])cc12 | Cc1csc2c(O)cc3cc12.C3C(=O)[O-] |
CCc1nn(C)c(CC([NH3+])Cc2ccccc2)c1Br | c13nn(C)c4c1Br.c15ccccc1.C4C([NH3+])C5.CC3 |
Cc1ccc(C(=NS(=O)(=O)c2ccc(C)cc2)Nc2ccc(O)cc2)cc1 | Cc1ccc(C(=NS(=O)(=O)c2ccc(C)cc2)N3)cc1.c13ccc(O)cc1 |
O=C(CCn1ccc2ccccc21)N1CC[NH+](CC2CCCO2)CC1 | n15ccc2ccccc21.N13CC[NH+]4CC1.O=C3CC5.C16CCCO1.C46 |
COC1CC(CO)N(C(=O)Cc2ccc3nc(Nc4ccccc4Cl)oc3c2F)C1 | c1%10ccc2nc7oc2c1F.C16CC9N5C1.c18ccccc1Cl.C5(=O)C%10.CO6.C9O.N78 |
OC(COCC(F)(F)C(F)F)c1c(F)ccc(Br)c1F | c14c(F)ccc(Br)c1F.C3C(F)(F)C(F)F.OC4C2.O23 |
CC1(C)C([NH2+]Cc2cscn2)C2CCOC21 | CC1(C)C4C2CCOC21.c15cscn1.[NH2+]34.C35 |
C(CC1CC2CCC1C2)[NH2+]CC1CC1 | C15CC2CCC1C2.C3C5.C16CC1.[NH2+]34.C46 |
COc1cccc(c2nnc(SCc3cc(C(C)=O)ccc3OC)n2Cc2ccco2)c1 | c1%10cc7ccc15.c14cccc%12c1.c1%12nnc%11n18.c19ccco1.C7(C)=O.CO4.S6%11.C6%10.O5C.C89 |
COc1cc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1OC(C)C | C1=7C(=O)NC(=S)N8C1=O.c15cc(C=7)ccc16.c18ccccc1.C4(C)C.CO5.O46 |
Cc1oc(c2ccccc2)nc1CCOc1ccc(CCC(=O)[O-])c(CN(C)C(=O)OCc2ccccc2)c1 | c19ccc%12c%13c1.Cc1oc5nc1%11.c15ccccc1.c14ccccc1.C%12CC(=O)[O-].C%11C7.N6%10C.C36=O.O79.C%10%13.O38.C84 |
[NH3+]CC1(CC(=O)N(Cc2ccco2)CC(F)(F)F)CCC1 | C178CCC1.c16ccco1.C5C(F)(F)F.C8C3=O.N345.[NH3+]C7.C46 |
C=CCN(CC=C)C(=O)c1c(CC)nc2ccc(C)cn12 | c16c7nc2ccc(C)cn12.C=CC4.N345.C5C=C.C36=O.C7C |
CCOC(=O)Nc1cc(c2cccs2)nn1c1nc(=O)cc(C)[nH]1 | c17nc(=O)cc(C)[nH]1.c16cc8nn17.c18cccs1.C34=O.CC5.O35.N46 |
COc1ccc(CCN2C(=O)c3ccc(C(=O)Nc4nc5scc(C)n5n4)cc3C2=O)cc1 | N1%10C(=O)c2ccc9cc2C1=O.c18nc2scc(C)n2n1.c17ccc%11cc1.C%11C%10.C69=O.CO7.N68 |
COCC(=O)Nc1c(C)[nH]nc1c1ccsc1 | c15c6n[nH]c1C.c16ccsc1.C4C3=O.CO4.N35 |
CCC(=O)C(c1ccncc1)[NH+](C)C | CCC(=O)C23.c13ccncc1.[NH+]2(C)C |
Cc1occc1C(=O)c1ccc2c(c1)NC(=O)CC(=O)N2 | c14ccc2c(c1)NC(=O)CC(=O)N2.Cc1occc13.C34=O |
O=C(Cn1c(=O)oc2ccccc21)NCC1(O)C=CCCC1 | n15c(=O)oc2ccccc21.C16(O)C=CCCC1.O=C3C5.N34.C46 |
COC(=O)N1CCN(C(=O)Cc2csc(C)n2)CC1 | N14CCN5CC1.c16csc(C)n1.C5(=O)C6.C34=O.CO3 |
Cc1cn(C2OC(C)C(C)(O)C2(C)F)c(=O)[nH]c1=O | C13OC(C)C(C)(O)C1(C)F.Cc1cn3c(=O)[nH]c1=O |
CCCc1c(N)n(C)nc1c1cc(C)cc(Br)c1 | c13c4nn(C)c1N.c14cc(C)cc(Br)c1.CCC3 |
[NH3+]Cc1ccc(c2ccc(Cl)c(Cl)c2)o1 | c14ccc(Cl)c(Cl)c1.c13ccc4o1.[NH3+]C3 |
CCC[NH+]1CCc2c([nH]c3ccccc23)C12CCN(CCOc1ccccc1)C2 | [NH+]16CCc2c([nH]c3ccccc23)C12CCN7C2.c15ccccc1.CCC6.C7C4.O45 |
O=C(c1ccc(=O)[nH]c1)N1CCN(C(=O)c2cccc3c2CCC3)CC1 | c17cccc2c1CCC2.c16ccc(=O)[nH]c1.N14CCN5CC1.O=C46.C57=O |
CCOC(=O)CN1N=C(C23CC4CC(CC(C4)C2)C3)c2ccccc2N(CC(=O)C(C)(C)C)C1=O | N17N=C(C23CC4CC(CC(C4)C2)C3)c2ccccc2N(CC(=O)C(C)(C)C)C1=O.C5(=O)C7.CC6.O56 |
CC(CO)C[NH2+]C1CC(C)C1 | CC(C2)CO.C13CC(C)C1.[NH2+]23 |
CCOC(=O)C(=O)C(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 | C2(=O)C(=O)C(C4=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.c14ccccc1.CC3.O23 |
O=C1Cn2cccc2C(=O)N1Cc1ccc(Br)cc1F | O=C1Cn2cccc2C(=O)N13.c14ccc(Br)cc1F.C34 |
CC(C)[NH+]1CC2Cc3ccccc3C(c3ccccc3)C2C1 | [NH+]14CC2Cc3ccccc3C(c3ccccc3)C2C1.CC4C |
CC(C)C([NH3+])CNC(=O)Cc1ccc(C(F)(F)F)cc1 | c14ccc5cc1.CC(C)C([NH3+])C3.C2(=O)C4.C5(F)(F)F.N23 |
CC(=NNC(=S)NCC1CC2CC(C1C)C2(C)C)c1ccccn1 | CC(=NNC(=S)N3)c1ccccn1.C14CC2CC(C1C)C2(C)C.C34 |
C=CCn1c(SCC(=O)Nc2scc(c3ccccc3)c2C(=O)OCC)nnc1c1cccc(C)c1 | n1%11c%12nnc1%13.c19scc5c1%10.c1%13cccc(C)c1.c15ccccc1.C8C6=O.C=CC%11.C4%10=O.S8%12.N69.O47.C7C |
COCC([NH3+])C(=O)NC(C)c1ccccc1Oc1ccccc1 | c17ccccc14.C3C([NH3+])C2=O.c15ccccc1.C67C.CO3.N26.O45 |
CC(C(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1)n1nc(C2CC2)ccc1=O | c14ccc(F)c(Cl)c1.n15nc6ccc1=O.N13CCN4CC1.CC5C3=O.C16CC1 |
O=C1NC2(CC2)C2(CC2)c2[nH]c3c(c21)CCc1cnc(c2ccc(OC4CCOCC4)nc2)cc1-3 | O=C1NC2(CC2)C2(CC2)c2[nH]c3c(c21)CCc1cnc7cc1-3.c17ccc5nc1.C16CCOCC1.O56 |
CCOC(=O)c1c(SCC(C)=O)[nH]c2cc3c(cc2c1=O)OCO3 | c17c8[nH]c2cc3c(cc2c1=O)OCO3.C6C(C)=O.C47=O.CC5.O45.S68 |
O=C(Nc1cnccc1C(=O)[O-])c1cc(F)ccc1F | c14cc(F)ccc1F.c13cnccc15.O=C24.C5(=O)[O-].N23 |
C=CCCN1C(=O)NC(=O)C2(CCCC2)C1=O | N13C(=O)NC(=O)C2(CCCC2)C1=O.C=CCC3 |
O=C(NCCc1nnc2ccccn12)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 | c17nnc2ccccn12.c15ncc8cc1Cl.C16CCN5CC1.C8(F)(F)F.O=C36.C4C7.N34 |
Cc1cc(C)n(c2cncc(NCc3nc(C)sc3C)n2)n1 | Cc1cc(C)n7n1.c17cncc5n1.c16nc(C)sc1C.N45.C46 |
CCOC(=O)C(C(=O)OCC)C(O)C(F)(F)C(=O)N(CC)CC | C1(=O)C(C2=O)C(O)C(F)(F)C3=O.N367.CC4.O14.O25.C5C.C6C.C7C |
C[NH+]1CCC(Nc2ccccc2NC(=O)c2cccc3[nH]ncc23)CC1 | c18cccc2[nH]ncc12.C[NH+]1CCC7CC1.c15ccccc16.C48=O.N57.N46 |
CCCCC(CCCCCCCCCCCCc1ccccc1)C(=O)[O-] | CCCCC(CCCCCCCCCCCC2)C(=O)[O-].c12ccccc1 |
COc1cccc(OC)c1C(=O)Nc1cc(C)cc(Br)c1 | c13cccc4c16.c15cc(C)cc(Br)c1.C26=O.CO3.O4C.N25 |
N#Cc1cccc(CC(=O)CBr)c1F | N#Cc1cccc2c1F.C2C(=O)CBr |
COC(=O)c1cc(O)cc(Oc2ncccn2)c1 | c16cc5cc(O)c1.c14ncccn1.C36=O.CO3.O45 |
C[n+]1ccc(C(O)CC(P(=O)(O)O)P(=O)(O)O)nc1 | C2(O)CC(P(=O)(O)O)P(=O)(O)O.C[n+]1ccc2nc1 |
CCOc1ncc(C=CC(=O)NC2CC[NH2+]CC2)cn1 | c15ncc(C=7)cn1.C16CC[NH2+]CC1.C=7C3=O.CC4.O45.N36 |
COC(=O)C(Cl)=CCC(C)CCC=C(C)C | C=2CC(C)CCC=3.C1(=O)C=2Cl.C=3(C)C.CO1 |
CCNC(NCCOc1cccc(C)c1)=[NH+]CC1CC(=O)Nc2ccccc21 | N5C(N6)=[NH+]CC1CC(=O)Nc2ccccc21.c14cccc(C)c1.C6C3.CC5.O34 |
CC(O)C(NC(=O)C([NH3+])Cc1cnc[nH]1)C(=O)NC(CCC[NH+]=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] | C6(CCC[NH+]=C(N)N)C4=O.CC(O)C5C3=O.C2(=O)C([NH3+])C8.C7(C9)C(=O)[O-].c18cnc[nH]1.c19cnc[nH]1.N25.N36.N47 |
CCOC(=O)COc1cc(CON=[N+]([O-])N(CC)CC)c([N+](=O)[O-])cc1OCC(=O)OCC | c1%10cc3c([N+](=O)[O-])cc1%11.O7N=[N+]([O-])N(CC)CC.C2(=O)C6.C8C4=O.CC5.O25.O6%10.C73.O8%11.O49.C9C |
CCC(C)C(NC(=O)NC1(C)CCCOC1)C(=O)[O-] | CCC(C)C4C(=O)[O-].C15(C)CCCOC1.C23=O.N24.N35 |
COc1ccc(C2CCCN2C(=O)C=Cc2cc(Cl)c(OC)c(OC)c2)cc1 | C=7c1cc6c5c(Cl)c1.c14ccc8cc1.C18CCCN13.C3(=O)C=7.CO4.O5C.O6C |
COCC(C)CNC(=O)c1cnc(N)c2ccccc12 | c16cnc(N)c2ccccc12.C4C(C)C5.C36=O.CO4.N35 |
Cn1ccnc1CNS(=O)(=O)c1cc(CO)ccc1Br | S3(=O)(=O)c1cc5ccc1Br.Cn1ccnc14.C24.N23.C5O |
CCCCCNC(=O)c1ccc(OCCC(C)C)c(N)c1 | c16ccc4c(N)c1.CCCCC5.C3CC(C)C.C26=O.N25.O34 |
CC(CCC(=O)[O-])NP(=O)([O-])OCCCOC1CCC2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC12C | C19CCC2C3CCc4cc%10ccc4C3CCC12C.CC(CCC(=O)[O-])NP(=O)([O-])O7.c1%11ccccc1.C7CC8.C6%11=O.O89.O6%10 |
CC[NH+]1CCN(c2cc(NS(=O)(=O)c3cccc(F)c3)ccn2)CC1 | S5(=O)(=O)c1cccc(F)c1.[NH+]14CCN6CC1.c16cc7ccn1.CC4.N57 |
O=C(NCc1ccc2c(c1)OCO2)NC1CCN(C(=O)COc2ccccc2)CC1 | c1%10ccc2c(c1)OCO2.C19CCN5CC1.c17ccccc1.C5(=O)C6.O=C34.N38.C8%10.N49.O67 |
Cc1ccc(C(=O)N2CC(C(=O)N3CCc4ccccc4C3)C(c3cccc(C(F)(F)F)c3)C2)cc1 | N16CCc2ccccc2C1.Cc1ccc8cc1.N15CC7C%10C1.c1%10cccc9c1.C9(F)(F)F.C58=O.C67=O |
CCN(C(C)C[NH2+]Cc1ccco1)C(C)CN(C)C | c18ccco1.C3(C)C4.C6(C)C7.N236.N7(C)C.CC2.[NH2+]45.C58 |
Subsets and Splits