smiles
stringlengths 5
185
| safe
stringlengths 8
648
|
|---|---|
COCC1(C(=O)[O-])CCC[NH+]1Cc1cnc(N(C)C)nc1 | C156CCC[NH+]13.c17cnc4nc1.C5(=O)[O-].N4(C)C.CO2.C26.C37 |
c1ccc(CC([NH2+]Cc2cnc[nH]2)c2ccccc2)cc1 | c1ccc6cc1.c17ccccc1.c15cnc[nH]1.C6C37.[NH2+]34.C45 |
CCC(CC)(CS)COCCOC | CCC(C1)(CC)CS.C2C3.O12.O3C |
CCCCOC(=O)C1CC=C(C)CC1 | C14CC=C(C)CC1.CCCC3.C24=O.O23 |
CCCCCCCCc1ccc(OCC(O)Cn2c(C(C)(C)C)cc3cc(C(=O)[O-])ccc32)cc1 | n17c8cc2cc6ccc21.CCCCCCCC9.c19ccc5cc1.C4C(O)C7.C8(C)(C)C.C6(=O)[O-].O45 |
N#CCCN1CC2CC(NS(=O)(=O)c3ccc(F)cc3)Cc3cccc1c32 | N14CC2CC6Cc3cccc1c32.S5(=O)(=O)c1ccc(F)cc1.N#CCC4.N56 |
CC([NH3+])C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CS)C(=O)NC(CCC(N)=O)C(=O)[O-] | C7(CCC(N)=O)C(=O)[O-].C5(C8)C3=O.C6(CS)C4=O.CC([NH3+])C2=O.c18cnc[nH]1.N25.N36.N47 |
CCCc1ccc(NC(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1 | c18cccc(S6(=O)=O)c1.c19ccc7cc1.C3(=O)C5.CCC9.C48=O.N6(C)C.N37.N45 |
COc1cc(c2onc(N(C)C)c2C(=O)NC(C)C(F)(F)F)ccc1F | c14cc8ccc1F.c18onc6c17.C5(C)C(F)(F)F.N6(C)C.C37=O.CO4.N35 |
c1cc(c2cnc(C3COCC[NH+]3CC3CC3)[nH]2)ccn1 | C16COCC[NH+]14.c1cc7ccn1.c17cnc6[nH]1.C15CC1.C45 |
CC(C)COCCOCCCCC[NH2+]C1CC1 | C5CCCC6.CC(C)C2.C3C4.C17CC1.O23.O45.[NH2+]67 |
CC#CC(C)(O)[NH+](CC)CC | CC#CC1(C)O.[NH+]123.C2C.C3C |
O=C1CSc2ccc(C(=O)NCC(O)c3ccccc3C(F)(F)F)cc2N1 | O=C1CSc2ccc6cc2N1.c17ccccc18.C5C7O.C8(F)(F)F.C46=O.N45 |
CCC1C(=O)NC(C)(CC)C(=O)N1CC1(C2CC2)CC1 | C14C(=O)NC5(C)C(=O)N13.C16(C2CC2)CC1.CC4.C5C.C36 |
CCC(C)(C)NC(=O)C(C)[NH2+]CC(C)(C)c1cccs1 | CCC3(C)C.C2(=O)C4C.C5C6(C)C.c16cccs1.N23.[NH2+]45 |
COc1ccc(c2n[nH]c(CNC(=O)N3CC(C)OCC3C)n2)cc1 | N15CC(C)OCC1C.c16ccc9cc1.c19n[nH]c8n1.C45=O.CO6.C78.N47 |
C[NH+](C)CCC[NH+]1CCN(C(=O)C2CC2)CC1 | [NH+]15CCN3CC1.C4CC5.C[NH+]4C.C36=O.C16CC1 |
CCOC(=O)c1c[nH]c2c(c1=O)C(O)CCC2 | c15c[nH]c2c(c1=O)C(O)CCC2.C35=O.CC4.O34 |
CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Cl)c(C[NH2+]CCCC(NC(=O)OC(C)(C)C)C(=O)[O-])c(C(F)(F)F)c1 | CCS(=O)(=O)c1ccc(Cl)cc13.c1%13cc5c4c(Cl)c1.C%11CCC%12C(=O)[O-].C8(C)(C)C.C5(F)(F)F.C6%13=O.C27=O.C93.N69.C%104.[NH2+]%10%11.N7%12.O28 |
COc1cc2cc(C[NH+](Cc3nnnn3C(C)(C)C)CC3CCCO3)c(=O)[nH]c2cc1OC | c14cc2cc%12c(=O)[nH]c2cc15.c1%11nnnn19.C1%10CCCO1.C9(C)(C)C.[NH+]678.CO4.C6%12.C7%11.C8%10.O5C |
CC1(C)OC2CCCCC(Nc3nc(Cl)ncc3Br)C2O1 | CC1(C)OC2CCCCC5C2O1.c14nc(Cl)ncc1Br.N45 |
CC(C[NH+]1CCOCC1)NC(=O)c1cn2c([nH+]1)NCCC2 | c16cn2c([nH+]1)NCCC2.[NH+]15CCOCC1.CC4C5.C36=O.N34 |
COc1cccc(NC(=O)COc2cccc(Cl)c2Cl)c1 | c16cccc(Cl)c1Cl.c15cccc7c1.C3(=O)C4.CO5.N37.O46 |
CN(C(=O)CCc1nc(=O)c2ccccc2[nH]1)C1CCCCC1 | c15nc(=O)c2ccccc2[nH]1.C14CCCCC1.C3(=O)CC5.CN34 |
Fc1ccc(Br)cc1Cn1nc(Br)cc1Br | Fc1ccc(Br)cc13.n12nc(Br)cc1Br.C23 |
CC(=O)Nc1ccc(NC(=O)NCc2ccc(OCc3cccnc3)cc2)c(Cl)c1 | c1%11ccc%12c(Cl)c1.c1%13ccc9cc1.c15cccnc1.CC4=O.C67=O.N4%11.N6%12.N7%10.C%10%13.O89.C85 |
Cc1ccc(C[NH2+]CC(=O)Nc2cccc(F)c2)s1 | c16cccc(F)c1.Cc1ccc7s1.C5C3=O.C47.[NH2+]45.N36 |
CCC(C(=O)N(Cc1cc(NC(=O)c2ccco2)ccc1N(C)C)C(C)C)c1ccccc1 | c1%11cc7ccc18.CCC%10C3=O.c1%10ccccc1.c19ccco1.N356.C49=O.N8(C)C.C6(C)C.C5%11.N47 |
Cc1cccc(C(N)=[NH+]O)c1N(C)C1CCCCC1 | Cc1cccc(C(N)=[NH+]O)c12.C13CCCCC1.N23C |
COc1ccccc1C(=O)NN=Cc1ccc(c2ccc([N+](=O)[O-])cc2)o1 | C4(=O)NN=Cc1ccc5o1.c15ccc([N+](=O)[O-])cc1.c13ccccc14.CO3 |
CCc1nnc(C)cc1C([NH2+]C)c1c(F)ccc(C)c1F | c15c(F)ccc(C)c1F.c13nnc(C)cc14.C245.CC3.[NH2+]2C |
CC(=O)OCC(O)C(O)C1C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC2Oc3c(OCC(=O)[O-])cccc3OC21 | O7[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.C19C7CC2Oc3c8cccc3OC21.C5C(O)C9O.C6C(=O)[O-].CC4=O.O45.O68 |
CCCCOCCCN1C(=O)C(Nc2cccc(C)c2C)=C(c2ccc(OC)cc2)C1=O | N17C(=O)C(N6)=C(c2ccc5cc2)C1=O.c16cccc(C)c1C.CCCC3.C4CC7.O34.O5C |
COc1cccc(c2noc3c2CN(C(=O)c2cccc(O)c2C)CC3)c1 | c17noc2c1CN4CC2.c16cccc(O)c1C.c15cccc7c1.C46=O.CO5 |
CCCCCNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(CC(N)=O)c2=O)cc1 | n19c(=O)c2cc5c6cc2n%10c1=O.c18ccc%11cc1.CCCCC7.C%10C(N)=O.C48=O.N47.C9%11.O5C.O6C |
O=C([O-])C=C1CCC(c2ccccc2F)CC1 | C1=3CCC4CC1.c14ccccc1F.O=C([O-])C=3 |
CCOc1ccc2cc(C3CC(c4ccccc4)=NN3C(C)=O)c(=O)[nH]c2c1 | C17CC(c2ccccc2)=NN1C(C)=O.c16ccc2cc7c(=O)[nH]c2c1.CC5.O56 |
O=C(c1cc(Br)c(Br)s1)c1cc2c(cc1Cl)OCCCO2 | c14cc2c(cc1Cl)OCCCO2.c13cc(Br)c(Br)s1.O=C34 |
CC(C)([NH3+])CNc1ccc(Br)cc1Br | c13ccc(Br)cc1Br.CC(C)([NH3+])C2.N23 |
CC[NH+](CCSc1ccncc1)C1CC1 | c16ccncc1.[NH+]235.C3C4.C15CC1.CC2.S46 |
COc1cc(Cl)c(C)cc1NC(=O)N1CCCC1C(N)=O | c14cc(Cl)c(C)cc15.N13CCCC16.C23=O.C6(N)=O.CO4.N25 |
CCCC1Cc2c(Cl)cccc2C(c2ccccc2)[NH2+]1 | C13Cc2c(Cl)cccc2C(c2ccccc2)[NH2+]1.CCC3 |
COc1ccc(OC)c(NC(=O)Cn2nc(C(=O)N3CCCC3)ccc2=O)c1 | c16ccc7c8c1.n1%10nc9ccc1=O.N15CCCC1.C4(=O)C%10.C59=O.CO6.O7C.N48 |
CC[NH2+]C(Cc1cc(CC)nn1CC)c1snnc1C | c16cc7nn14.c15snnc1C.C35C6.CC2.[NH2+]23.C7C.C4C |
CCOP(C)(=S)ON(C(C)C)C(C)C | O1P(C)(=S)ON(C(C)C)C(C)C.CC1 |
O=C(CCn1cccn1)NC1CCC2C[NH2+]CC2C1 | C14CCC2C[NH2+]CC2C1.O=C3CC5.n15cccn1.N34 |
S=c1n(C[NH2+]C2(c3ccc(Br)cc3)CCOCC2)nc(c2cccnc2)n1C1CC1 | S=c1n5nc7n16.C148CCOCC1.c18ccc(Br)cc1.c17cccnc1.C5[NH2+]4.C16CC1 |
CCNC(NCCc1ncc(C)s1)=[NH+]CCC1CCN(CC(F)(F)F)CC1 | N2C(N3)=[NH+]CC6.C16CCN4CC1.c15ncc(C)s1.C4C(F)(F)F.C3C5.CC2 |
[N-]=[N+]=NCc1cccc(Cn2cc(C(=O)N=[N+]=[N-])c3cc(F)ccc32)n1 | n15cc4c2cc(F)ccc21.c16cccc7n1.C4(=O)N=[N+]=[N-].[N-]=[N+]=NC6.C57 |
O=C(NCc1ccc(C(=O)[O-])o1)NC1CCCCC1 | c17ccc6o1.C15CCCCC1.O=C23.C6(=O)[O-].N24.C47.N35 |
O=C(NC1CCC1[NH2+]C1CCOCC1)c1ccc(Oc2ccccc2)o1 | C18CCOCC1.c19ccc4o1.c15ccccc1.C16CCC17.O=C39.N36.[NH2+]78.O45 |
Cc1cc(C[NH2+]C(C)C)cnc1N(CCO)C1CC1 | Cc1cc7cnc15.C3(C)C.N456.C4CO.C16CC1.C27.[NH2+]23 |
CCOc1cc(C=C(C#N)C(=O)Nc2ccccc2F)c(Br)cc1OC | c15cc(C=8)c(Br)cc16.c17ccccc1F.C=8(C#N)C3=O.CC4.O45.N37.O6C |
CCN(c1c(Cl)cc(N)cc1C(N)=O)C1CCCCC1 | c13c5cc(N)cc1Cl.C14CCCCC1.N234.C5(N)=O.CC2 |
CN(CC1CCC[NH2+]C1)c1ncc(Br)cc1[N+](=O)[O-] | c13ncc(Br)cc1[N+](=O)[O-].C14CCC[NH2+]C1.CN23.C24 |
O=C([O-])C1CC(Cl)CN1C(=O)c1ccccc1 | C13CC(Cl)CN12.c14ccccc1.O=C3[O-].C24=O |
Nc1ncnc2nn(C3OC(OCP(=O)([O-])[O-])CC3OC(=O)c3ccccc3)nc12 | Nc1ncnc2nn8nc12.C18OC5CC16.O5CP(=O)([O-])[O-].c17ccccc1.C47=O.O46 |
CCn1c(Nc2ccccc2Cl)nc2cnc(Oc3c(F)cc(C[NH2+]C)cc3F)nc21 | n19c7nc2cnc4nc21.c15c(F)cc%10cc1F.c18ccccc1Cl.CC9.N78.O45.C6%10.[NH2+]6C |
FC(F)(F)c1cnn(CCCNc2ccccc2)c1 | c16cnn5c1.c14ccccc1.FC6(F)F.C5CC3.N34 |
CN(CCCNC(=O)c1cc2ccccc2o1)c1ccccc1 | c17cc2ccccc2o1.c16ccccc1.C4CC5.CN46.C37=O.N35 |
C[NH+]1CCC([NH+](C)CC(O)c2cccc([N+](=O)[O-])c2)CC1 | c15cccc([N+](=O)[O-])c1.C[NH+]1CCC4CC1.C3C5O.[NH+]34C |
Cc1ccccc1C(=O)Nc1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3cccc(C(=O)NCC(C)C)c3C)CC2)cc1 | c16cccc9c1C.Cc1ccccc18.c1%17ccc5cc1.C17CC[NH+]%15CC1.C%10(=O)C%14C.C%15C%12=O.C%16C(C)C.C48=O.C%117=O.C%139=O.N4%17.N%105.N%11%14.N%126.N%13%16 |
N#CCN(C(=O)COC(=O)CNS(=O)(=O)c1cccc(Br)c1)c1ccccc1 | S7(=O)(=O)c1cccc(Br)c1.c18ccccc1.C3(=O)C4.C2(=O)C6.N#CC5.N358.O24.N67 |
C=CC(=NCC(=O)N1CCC([NH+]2CC=C(c3ccccc3C#N)CC2)C1)c1ccc(Cl)c(Cl)c1 | C=CC(=NCC4=O)c1ccc(Cl)c(Cl)c1.[NH+]15CC=C(c2ccccc2C#N)CC1.N14CCC5C1 |
COc1cc(C(=O)Nc2ccc3c(c2)OCC(=O)N3CCOc2ccccc2)cc(OC)c1OC | c1%10ccc2c(c1)OCC(=O)N2CC5.c16cc%11cc8c19.c17ccccc1.C4%11=O.CO6.N4%10.O57.O8C.O9C |
COC1(c2cccc(O)c2)CCOC1C | C134CCOC1C.c14cccc(O)c1.CO3 |
C=CCc1cccc2c(CC(=C)O)cccc12 | c13cccc2c4cccc12.C4C(=C)O.C=CC3 |
Clc1ccc(OCCCc2nnc(CCCOc3ccc(Cl)cc3Cl)o2)c(Cl)c1 | Clc1ccc6c(Cl)c1.c17ccc(Cl)cc1Cl.c18nnc9o1.C4CC8.C9CC5.O46.O57 |
O=C1c2ccncc2C2(c3ccc(Cl)cc3)N1CCN2C(=O)c1noc2c1CCCC2 | O=C1c2ccncc2C26N4CCN12.c15noc2c1CCCC2.c16ccc(Cl)cc1.C45=O |
Cc1c(F)cc(OCC2CCC(C3CCC(C)CO3)CO2)cc1F | Cc1c(F)cc5cc1F.C16CCC7CO1.C17CCC(C)CO1.O45.C46 |
C=C(C)C1CCC2(C(=O)[O-])CC(C(C)=O)C3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 | C=C(C)C1CCC26CC7C3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.C6(=O)[O-].C7(C)=O |
COc1ccc(c2sc3ccc(OC)cc3c2C#Cc2cncn2C)cc1 | c16sc2ccc5cc2c1C#Cc1cncn1C.c14ccc6cc1.CO4.O5C |
CCc1ccc(C(=O)C(C)Sc2ccc(S(=O)(=O)N(C)C)cn2)cc1 | c17ccc(S4(=O)=O)cn1.c16ccc5cc1.C5(=O)C3C.N4(C)C.CC6.S37 |
CCCc1c[nH+]c(C2(C(=O)OC)COC2)[nH]1 | c15c[nH+]c6[nH]1.C146COC1.CCC5.C34=O.O3C |
COc1ccc(c2cc(CC(NC(=O)C3CC[NH2+]CC3)c3ccn(c4ccc(C(F)(F)F)cc4)c3)on2)cc1 | c16ccc%13cc1.c1%12ccc%11cc1.c1%13cc9on1.C18CC[NH2+]CC1.c1%10ccn%12c1.C9C7%10.C%11(F)(F)F.C58=O.CO6.N57 |
CCC1CN(C(=O)c2ccncc2O)CC[NH+]1C | C15CN3CC[NH+]1C.c14ccncc1O.C34=O.CC5 |
CC(=O)N1CC[NH+](CCN=C(N)NC(C)(C)C)CC1 | N12CC[NH+]3CC1.C3CN=C(N)N4.C4(C)(C)C.CC2=O |
CC1CCOC(c2ccc(N)c([N+](=O)[O-])c2)(c2cccs2)O1 | c14ccc(N)c([N+](=O)[O-])c1.CC1CCOC34O1.c13cccs1 |
CC(C(=O)N1CCc2[nH]nc(C3CCC3)c2C1)n1c(=O)oc2ccccc21 | N14CCc2[nH]nc6c2C1.n15c(=O)oc2ccccc21.CC5C4=O.C16CCC1 |
Cn1ncc(c2ccc(N3CC[NH+](C)CC3)c(Cl)c2)c1N | c15ccc4c(Cl)c1.Cn1ncc5c1N.N14CC[NH+](C)CC1 |
CCOC(=O)C1CC[NH+](C(c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2CC2CCCO2)CC1 | c1%11cc2ccc(C)c(C)c2[nH]c1=O.C17CC[NH+]6CC1.c1%10nnnn18.C19CCCO1.C47=O.C6%10%11.CC5.O45.C89 |
CCCCCCCC(=O)C1CCCCNC1=O | CCCCCCCC2=O.C12CCCCNC1=O |
CCOC1CC([NH2+]Cc2cn[nH]c2)C1 | C14CC6C1.c17cn[nH]c1.CC3.O34.[NH2+]56.C57 |
O=C(C[NH2+]CC1CC1)NCCC1CCCC1 | C17CCCC1.O=C2C3.C16CC1.C5C7.[NH2+]34.C46.N25 |
CCOc1cc2c(cc1OCC)C(C(Cl)(Cl)Cl)c1cc(OCC)c(OCC)cc1C2C(Cl)(Cl)Cl | c17cc2c(cc18)C(C(Cl)(Cl)Cl)c1cc9c%10cc1C2C(Cl)(Cl)Cl.CC3.O37.O48.C4C.O59.C5C.O6%10.C6C |
COc1cc(CCl)c2sccc2c1OC | c13cc5c2sccc2c14.CO3.C5Cl.O4C |
C[NH2+]C(c1c(C)cc(C)cc1OC)C(C)OC | c15c3cc(C)cc1C.C45C2C.C[NH2+]4.O3C.O2C |
CCc1cccc2sc(C=Cc3cccc(C(=O)Nc4cc(CCCS(=O)(=O)c5ccc(Cl)cc5)ccc4OCC(=O)[O-])c3)nc12 | C%13CCS(=O)(=O)c1ccc(Cl)cc1.c1%12cccc2sc(C=%11)nc12.C=%11c1cccc%10c1.c19cc%13ccc18.C7C(=O)[O-].C6%10=O.CC%12.N69.O78 |
CCS(=O)c1cc(C(F)(F)F)cnc1c1nc2cc(S(=O)C(F)F)ncc2n1C | c14nc2cc(S(=O)C(F)F)ncc2n1C.CCS(=O)c1cc3cnc14.C3(F)(F)F |
O=C(CC[NH+]1CCCC(N2CCCC2=O)C1)Nc1ccc2[nH]c(=O)[nH]c2c1 | c15ccc2[nH]c(=O)[nH]c2c1.[NH+]14CCCC6C1.N16CCCC1=O.O=C3CC4.N35 |
O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccccc3F)CC2)c2ccncc12 | O=[N+]([O-])c1ccc5c2ccncc12.N15CC[NH+]4CC1.c16ccccc1F.C46 |
CC1[NH2+]CCCC1NC(=O)c1nccnc1N | CC1[NH2+]CCCC13.c14nccnc1N.C24=O.N23 |
CCCCCOc1ccc(NC(=S)NC(=O)c2c[nH]c3ccccc23)cc1 | c18c[nH]c2ccccc12.c16ccc7cc1.CCCCC5.N7C(=S)N4.C48=O.O56 |
CC(C)N1C(=O)CC(NC(=O)CCc2ncn[nH]2)C1=O | N15C(=O)CC4C1=O.C3(=O)CC6.c16ncn[nH]1.CC5C.N34 |
O=C(CC[NH2+]CCCOc1ccc(Oc2ccccc2)cc1)OCc1ccccc1 | c16ccc7cc1.c18ccccc1.c1%11ccccc1.O=C3CC9.C%10CC4.[NH2+]9%10.O46.O78.O35.C5%11 |
CCOC(=O)C[NH+]1CCN(CCn2ccnc2c2ccccc2)CC1 | [NH+]15CCN6CC1.n17ccnc18.c18ccccc1.C3(=O)C5.C6C7.CC4.O34 |
Fc1cccc(Cl)c1Cn1nc(C[NH2+]CC2CCCO2)c(c2ccccc2)n1 | Fc1cccc(Cl)c18.n15nc7c9n1.c19ccccc1.C16CCCO1.C58.C37.[NH2+]34.C46 |
COc1ccc(S(=O)(=O)NCCC[NH+]2CCC(C)CC2)cc1OC | c13ccc(S7(=O)=O)cc14.[NH+]16CCC(C)CC1.C5CC6.CO3.N57.O4C |
Nc1nccn1Cc1ccc(OCc2ccccc2)cc1 | c16ccc4cc1.Nc1nccn15.c17ccccc1.C56.O34.C37 |
Cc1c(Cl)cccc1NC1=C(c2ccc(Cl)cc2)C(=O)N(Cc2ccc(F)cc2)C1=O | N3C1=C(c2ccc(Cl)cc2)C(=O)N4C1=O.Cc1c3cccc1Cl.c15ccc(F)cc1.C45 |
Subsets and Splits