smiles
stringlengths 5
185
| safe
stringlengths 8
648
|
|---|---|
CC(C)CC([NH2+]C1CCCCC1)C(=O)N1CCC(CO)CC1 | CC(C)CC3C2=O.N12CCC5CC1.C14CCCCC1.[NH2+]34.C5O |
COc1ccc(C(C)Nc2cc(C)cc(C)c2)cc1OC | c13ccc7cc14.c16cc(C)cc(C)c1.C57C.CO3.N56.O4C |
C[NH+]1CCC(n2ccc3ccc(S(=O)(=O)N4CCCCCC4)cc32)CC1 | n16ccc2ccc(S5(=O)=O)cc21.C[NH+]1CCC6CC1.N15CCCCCC1 |
COc1cc(NC(=O)N2CCC(O)CC23CCC3)cc(OC)c1C | N15CCC(O)CC12CCC2.c16cc8cc7c1C.C45=O.CO6.N48.O7C |
COc1cccc(C2OC3(C(=O)c4ccccc4C3=O)C(C(=O)[O-])C2C(=O)Nc2ccc3c(c2)OCO3)c1 | C1%10OC2(C(=O)c3ccccc3C2=O)C8C19.c17ccc2c(c1)OCO2.c16cccc%10c1.C8(=O)[O-].C59=O.CO6.N57 |
Cc1cccc(C(=O)Nc2cc(NC(=O)C(C)NC(=O)C3CC[NH+](C(C)C(=O)Nc4ccc(C(=O)NC(C)C)cc4C)CC3)ccc2F)c1 | c1%18cc6ccc1F.c17ccc%10cc1C.Cc1cccc9c1.C18CC[NH+]%16CC1.C%11(=O)C%15C.C%16(C)C%13=O.C59=O.C%128=O.C%14%10=O.C%17(C)C.N5%18.N%116.N%12%15.N%137.N%14%17 |
O=[N+]([O-])c1cccnc1N1CCC(c2cc(c3cccs3)n[nH]2)CC1 | O=[N+]([O-])c1cccnc14.N14CCC6CC1.c16cc5n[nH]1.c15cccs1 |
CC[NH+]1CCCC1CNC(=O)c1cccc(n2nnnc2C)c1 | c16cccc8c1.[NH+]14CCCC17.n18nnnc1C.C36=O.CC4.C57.N35 |
CN(CC1CCCO1)C(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl | c17cc(S5(=O)=O)c(Cl)cc1Cl.C18CCCO1.CN34.C37=O.C16CC1.C48.N56 |
Cc1ccc(Oc2coc3cc(OC(C)C(=O)[O-])ccc3c2=O)c(C)c1 | c16coc2cc7ccc2c1=O.Cc1ccc5c(C)c1.C4(C)C(=O)[O-].O56.O47 |
Cn1ccnc1C([NH3+])C1CC2CCC(C1)[NH+]2C | C14CC2CCC(C1)[NH+]2C.Cn1ccnc13.C34[NH3+] |
CSC(SC)=C(C(C)=O)C(=O)NC=Cc1ccc(Cl)cc1Cl | CSC(SC)=C(C2=O)C(C)=O.N2C=Cc1ccc(Cl)cc1Cl |
Cc1ccccc1C(C)(O)Cc1cccs1 | Cc1ccccc13.C3(C)(O)C2.c12cccs1 |
COc1ccc2ccccc2c1C(O)=Cc1nc2ccccc2[nH]c1=O | c13ccc2ccccc2c1C=4O.C=4c1nc2ccccc2[nH]c1=O.CO3 |
Cc1ccc2c(c1)N(CC(=O)Nc1c(C)cccc1C(C)C)C(=O)CO2 | Cc1ccc2c(c1)N(CC3=O)C(=O)CO2.c14c5cccc1C.C5(C)C.N34 |
CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c3ccccc3)c(C(=O)c3ccccc3Cl)s2)cc1 | CCS(=O)(=O)c1ccc8cc1.c15cc9c6s1.c17ccccc1Cl.c19ccccc1.C8C4=O.C67=O.N45 |
CCC(C)(C)[NH2+]C(C)(C)C(C)C(=O)C(C)(C)CC | C2(C)(C)C(C)C(=O)C(C)(C)CC.CCC1(C)C.[NH2+]12 |
CC(C)c1ncc(N)c(C(=O)NCC2CC[NH+](C)CC2)n1 | c16ncc(N)c5n1.C17CC[NH+](C)CC1.CC6C.C35=O.N34.C47 |
COc1cc2c(cc1c1ccc(F)cc1F)CC(=O)N(O)C2=O | c13cc2c(cc14)CC(=O)N(O)C2=O.c14ccc(F)cc1F.CO3 |
CCOC(=O)C(C(=O)OCC)C(=O)c1ncc(C)cn1 | C2(=O)C(C3=O)C6=O.c16ncc(C)cn1.CC4.O24.O35.C5C |
Cc1cc(C(=O)N2CC[NH+](CC(=O)Nc3ccccc3F)CC2)on1 | N14CC[NH+]6CC1.c17ccccc1F.Cc1cc8on1.C6C5=O.C48=O.N57 |
CSCCC[NH2+]Cc1cc(C)cc(C)c1 | c15cc(C)cc(C)c1.C4CC2.CS4.[NH2+]23.C35 |
Cc1ncc2c3c(oc2n1)C[NH+](CC(=O)N1CC[NH+](C2CCC2)CC1)CC3 | Cc1ncc2c3c(oc2n1)C[NH+]5CC3.N14CC[NH+]6CC1.C5C4=O.C16CCC1 |
[O-]N1C(c2ccccc2O)Sc2ccccc2C1c1ccccc1 | [O-]N1C3Sc2ccccc2C1c1ccccc1.c13ccccc1O |
COC(=O)C(C)C(c1ccc2c(c1)OC(c1ccc(c3cc(C)ccc3F)cc1)CC2)C1CC1 | c16ccc2c(c1)OC7CC2.c18cc(C)ccc1F.C4(=O)C(C)C56.c17ccc8cc1.C15CC1.CO4 |
CCOCC(O)CSCc1ccco1 | C3C(O)C4.c16ccco1.CC2.O23.S45.C56 |
O=C(NC1CCCOc2c(F)cccc21)c1cc(C2CC2)[nH]c(=O)c1 | N3C1CCCOc2c(F)cccc21.c14cc5[nH]c(=O)c1.O=C34.C15CC1 |
CCOc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Cl | c15c(Cl)cc(C=Nn2c6nc3ccc(Br)cc3c2=O)cc1Cl.C6(C)C.CC4.O45 |
COc1ccc(C2C([N+](=O)[O-])=CC=C3c4ccccc4CCC32)cc1 | C16C([N+](=O)[O-])=CC=C2c3ccccc3CCC21.c15ccc6cc1.CO5 |
CNC(=O)C(C=NCn1cccn1)NC(=O)Cc1ccc2ccccc2c1 | c17ccc2ccccc2c1.C3(=O)C5C=NC6.n16cccn1.C4(=O)C7.CN3.N45 |
[NH3+]CC1C[NH2+]CCN1Cc1ccccn1 | C13C[NH2+]CCN12.c14ccccn1.[NH3+]C3.C24 |
CC(=O)OC1C(=O)N(c2cc3c4ccccc4ccc3c3ccccc23)C1c1ccco1 | c17cc2c3ccccc3ccc2c2ccccc12.C16C(=O)N7C18.c18ccco1.CC5=O.O56 |
O=C(CNc1cccc2ccccc12)Nc1ncc(Cc2cccc(Cl)c2)s1 | c16cccc2ccccc12.c18cccc(Cl)c1.c15ncc7s1.O=C3C4.N46.N35.C78 |
CCNC(NCCC(=O)N(C)C)=[NH+]Cc1ccc(C)cc1OC(C)CC | c17ccc(C)cc14.N5C(N6)=[NH+]C7.C6CC2=O.C3(C)CC.N2(C)C.CC5.O34 |
Cc1ccc2oc(C(=O)c3ccc4c(c3)COC4)cc2c1 | Cc1ccc2oc5cc2c1.c16ccc2c(c1)COC2.C56=O |
CCOC(=O)Cn1cc(C)cc1C | n14cc(C)cc1C.C2(=O)C4.CC3.O23 |
COCCCCN(N)c1ccccc1 | C2CCCN(N)c1ccccc1.CO2 |
CCc1nn(Cc2nncn2C)c(CC)c1S(=O)(=O)Cl | c14nn3c6c1S(=O)(=O)Cl.c15nncn1C.CC4.C35.C6C |
O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)C1CC1c1cccc(F)c1 | c14ccc2c(c1)S(=O)(=O)C=C2.c16cccc(F)c1.C15CC16.O=C35.N34 |
Cc1ccc(NC(=S)NC(C)C)cc1N(C)C | Cc1ccc3cc14.N3C(=S)N2.C2(C)C.N4(C)C |
CCCCOC(=O)CC(Nc1ccccc1O)c1ccccc1C | c15ccccc1O.c16ccccc1C.C2(=O)CC46.CCCC3.O23.N45 |
Cc1nn(C)c(C)c1C1C(NC(=O)C2CCCOC2C)CC(=O)N1C | Cc1nn(C)c(C)c16.C16C4CC(=O)N1C.C15CCCOC1C.C35=O.N34 |
O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc[nH]c1=S | c16ccc[nH]c1=S.c15nnc8s1.c17ccccc1.O=C36.N35.S48.C47 |
CCNS(=O)(=O)N1CCNC1 | N2S(=O)(=O)N1CCNC1.CC2 |
CC(C)(C[NH3+])N1CC(c2cccs2)NC1=O | N13CC4NC1=O.CC3(C)C[NH3+].c14cccs1 |
O=C(COC(=O)c1cnccn1)Nc1ccccc1Cc1ccccc1 | c15ccccc17.c16cnccn1.c18ccccc1.O=C3C4.C26=O.O24.N35.C78 |
CCN(CC)C(=O)C1C(c2cccc(NC(C)=O)c2)OC(=O)N1Cc1ccccc1 | C18C%11OC(=O)N19.c1%11cccc7c1.c1%10ccccc1.N356.C38=O.C4(C)=O.CC5.C6C.N47.C9%10 |
CC(C)c1nnc2n1-c1cc(c3ccccc3)c(c3ccc(C4(NC(=O)[O-])CCC4)cc3)nc1OC2 | c17nnc2n1-c1cc%10c8nc1OC2.c18ccc9cc1.c1%10ccccc1.C169CCC1.CC7C.C5(=O)[O-].N56 |
CCN(C)CC[NH2+]Cc1cn(C)c2ccccc12 | c17cn(C)c2ccccc12.N34C.C4C5.CC3.[NH2+]56.C67 |
COc1cccc(C2=C(O)C(=O)N(c3cccc(C)c3)C2c2ccc(Cl)c([N+](=O)[O-])c2)c1OC | c14cccc(C2=C(O)C(=O)N6C27)c15.c17ccc(Cl)c([N+](=O)[O-])c1.c16cccc(C)c1.CO4.O5C |
CC(C)([NH2+]CC1CCCN1)C(N)=O | CC2(C)C(N)=O.C14CCCN1.[NH2+]23.C34 |
COc1c(N)ccc(I)c1Br | c12c(N)ccc(I)c1Br.CO2 |
CC(C)C(NC(=O)C=CC(=CC=CF)C(F)(F)F)C(=O)N1CCC(C(=O)N(C)C=O)(N(C)c2ccc3c(cnn3C)c2)CC1 | c19ccc2c(cnn2C)c1.N15CCC8%10CC1.CC(C)C7C5=O.C=%11C=%12C(F)(F)F.C4(=O)C=%11.C=%12C=CF.N6(C)C=O.C6%10=O.N89C.N47 |
CCC(C)N1C(=O)c2ccccc2NC1(C)c1ccco1 | N13C(=O)c2ccccc2NC14C.c14ccco1.CCC3C |
Cc1cccc(C(C)C)c1NC(=O)C(C)Sc1nnnn1C1CC1 | Cc1cccc5c14.c17nnnn16.C2(=O)C3C.C5(C)C.C16CC1.N24.S37 |
Cc1ccc(N(C)c2ccccc2C)c(CO)c1 | Cc1ccc3c5c1.c14ccccc1C.N34C.C5O |
CS(=O)(=O)C1CCCCC1NCC(O)C1CCCC1 | CS(=O)(=O)C1CCCCC13.C14CCCC1.C2C4O.N23 |
CCNC(NC1CCC(C(F)(F)F)CC1)=[NH+]CCOCCS(C)(=O)=O | N4C(N5)=[NH+]CC2.C15CCC6CC1.C3CS(C)(=O)=O.C6(F)(F)F.CC4.O23 |
COC(=O)c1nc(NCC2CC2C)sc1C(C)=O | c16nc5sc17.C18CC1C.C36=O.C7(C)=O.CO3.N45.C48 |
CC(O)CCCCN1CCN(C)C1=O | CC(O)CCCC2.N12CCN(C)C1=O |
CCC(C)(C(=O)Cc1cccs1)[NH+]1CCCCC1 | CCC2(C)C(=O)C3.[NH+]12CCCCC1.c13cccs1 |
Cc1csc(C(C)(C)NC(=O)c2ccc(C(=O)[O-])c(C)n2)n1 | c15ccc6c(C)n1.Cc1csc7n1.C47(C)C.C35=O.C6(=O)[O-].N34 |
CC(NC(=O)Cn1nc(c2cccs2)oc1=O)c1ccc(Cl)cc1Cl | c16ccc(Cl)cc1Cl.n15nc7oc1=O.c17cccs1.C3(=O)C5.CC46.N34 |
CCOc1ccc(C(=O)N2CCCCC2)cc1NC(=O)c1n[nH]c2c1C[NH2+]CC2 | c18n[nH]c2c1C[NH2+]CC2.c16ccc9cc17.N13CCCCC1.C39=O.C48=O.CC5.O56.N47 |
CN(C)CCCNc1cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1c1ccccc1 | c16cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.C4CC5.CN4C.N56 |
CC[NH2+]C(Cc1c(C)nn(C)c1Cl)c1ccc(F)c(Br)c1 | c15c(C)nn(C)c1Cl.c14ccc(F)c(Br)c1.C34C5.CC2.[NH2+]23 |
COc1ccc(n2cc(c3ccc(Cl)cc3)[nH+]c2NC(=O)CN(Cc2ccco2)C(=O)c2ccccc2F)cc1OC | c18ccc5cc19.n15cc6[nH+]c1%12.c16ccc(Cl)cc1.c1%13ccccc1F.c1%14ccco1.C4(=O)C%10.N7%10%11.C7%13=O.CO8.N4%12.C%11%14.O9C |
CC(=O)N1CC(NC(=O)c2cc(Br)cnc2OCC2CC2)C1 | c18cc(Br)cnc16.N13CC7C1.CC3=O.C48=O.C19CC1.N47.O56.C59 |
Cn1cc[nH+]c1C1CCN(C(=O)C2CNC(=O)C2)C1 | Cn1cc[nH+]c15.C15CCN3C1.C14CNC(=O)C1.C34=O |
COc1ccc(N2C(=O)C(=Cc3cccc(OCC(=O)Nc4cccc(Cl)c4C)c3)SC2=S)cc1 | N1%11C(=O)C=%10SC1=S.C=%10c1cccc8c1.c19cccc(Cl)c1C.c17ccc%11cc1.C6C5=O.CO7.O68.N59 |
CCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)COc1ccccc1OC | c1%10ccccc1C.c15ccccc16.C2(=O)C8C.C3(=O)C4.CCC7.N389.N27.C9%10.O45.O6C |
C=C(C=CC)C[NH+]1CC(C)CC(C)C1CCO | [NH+]12CC(C)CC(C)C14.C=C(C=3)C2.C4CO.C=3C |
Cc1cc(C)c(C=CS(=O)(=O)Nc2cnc3c(N4CCOCC4)c(=O)n(C)n3c2)c(C)c1 | Cc1cc(C)c(C=CS5(=O)=O)c(C)c1.c16cnc2c7c(=O)n(C)n2c1.N17CCOCC1.N56 |
CCC(C)(C(=O)c1ncc(OC)nc1OC)[NH+]1CCCC1 | c15ncc2nc13.CCC4(C)C5=O.[NH+]14CCCC1.O2C.O3C |
COCCN1CC(Cc2cccc(C)c2C)CC1=O | c16cccc(C)c1C.N14CC5CC1=O.C3C4.CO3.C56 |
CC(C)c1nsc2nc(c3ccccc3O)n(CCc3cccc(F)c3)c(=O)c12 | c15nsc2nc7n4c(=O)c12.c17ccccc1O.c16cccc(F)c1.CC5C.C4C6 |
CCn1nc(CNC(=O)c2ccccn2)c2ccccc21 | n16nc7c2ccccc21.c15ccccn1.C35=O.CC6.C47.N34 |
CCc1c(O)cccc1C(N)CC#N | c12c3cccc1O.C3(N)CC#N.CC2 |
CCCn1nccc1C[NH2+]Cc1ccnc(C)n1 | c16ccnc(C)n1.n14nccc15.CCC4.C25.[NH2+]23.C36 |
CCOC(=O)C1=NN(C(C)=O)C2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1 | C4(=O)C1=NN(C(C)=O)C2(CC(=O)N6C2=O)C1.c16cc(C)cc(C)c1.CC5.O45 |
COc1ccc(c2csc(NC(=O)Cc3ccc(Cl)s3)n2)c(OC)c1 | c15ccc9c6c1.c19csc7n1.c18ccc(Cl)s1.C4(=O)C8.CO5.N47.O6C |
O=C(c1ccccc1)N1CCCC1C1CC1 | c13ccccc1.N12CCCC14.O=C23.C14CC1 |
Cc1ccc(SC2=C(OC(=O)c3sc4ccccc4c3Cl)CC(C)(C)CC2=O)cc1 | S7C1=C(O5)CC(C)(C)CC1=O.c16sc2ccccc2c1Cl.Cc1ccc7cc1.C56=O |
Cn1cc(CCNS(=O)(=O)c2ccccc2[O-])cn1 | S4(=O)(=O)c1ccccc1[O-].Cn1cc5cn1.C5C3.N34 |
Cc1ccnc(NCc2ccc(CC[NH3+])cc2)n1 | Cc1ccnc4n1.c15ccc6cc1.C6C[NH3+].N34.C35 |
Fc1cncc(COCCC2CC[NH2+]C2)c1 | Fc1cncc6c1.C15CC[NH2+]C1.C4C5.C36.O34 |
COc1ccc(C(=O)C(O[Si](C)(C)C)(c2ccccc2)c2cccs2)cc1 | c14ccc5cc1.C5(=O)C367.c17ccccc1.O3[Si](C)(C)C.c16cccs1.CO4 |
O=C(Nc1ccnc(OCC(O)CO)c1)N1c2nc(c3cncc(C(F)(F)F)c3)c(Cl)cc2N2CCC1C2 | N15c2nc%10c(Cl)cc2N2CCC1C2.c18ccnc7c1.c1%10cncc9c1.C6C(O)CO.C9(F)(F)F.O=C45.N48.O67 |
COc1ccc(S(=O)(=O)N2CCC3C[NH2+]CC32)cc1Cl | c14ccc(S5(=O)=O)cc1Cl.N15CCC2C[NH2+]CC21.CO4 |
COCC1CCN(S(=O)(=O)c2cc(C)c(Br)s2)C1 | S4(=O)(=O)c1cc(C)c(Br)s1.C15CCN4C1.CO3.C35 |
CCC(C)OC(=O)C(CC)(OCCCc1ccccc1)C(=O)[O-] | C2(=O)C4(CC)C(=O)[O-].c16ccccc1.CCC3C.C5CC6.O23.O45 |
CC(Nc1ccc(C(C)(C)C)cn1)c1nncn1C | c13ccc5cn1.c14nncn1C.C5(C)(C)C.CC24.N23 |
NC(=O)c1ccc(c2ccc3[nH+]cc(c4ccnc(c5ccoc5)c4)n3c2)cc1 | c19ccc2[nH+]cc7n2c1.c16ccc9cc1.c17ccnc8c1.c18ccoc1.NC6=O |
Cc1ccc(C(=O)NCC(=O)OCc2cc3ccccc3nc2Cl)cc1 | c19cc2ccccc2nc1Cl.Cc1ccc8cc1.C7C4=O.C58=O.N57.O46.C69 |
CC(C)(c1ccccc1)c1nc(C(=CC=N)C2CC2)n[nH]1 | c14nc(C=3C2CC2)n[nH]1.c15ccccc1.CC45C.C=3C=N |
CCCCC(CC)COCCCN=Cc1c([O-])n(C)c(=O)[nH]c1=O | C3CCN=Cc1c([O-])n(C)c(=O)[nH]c1=O.CCCCC(C2)CC.O23 |
CC([NH2+]C1(CN)CC[NH+]2CCC1C2)c1ccccc1 | C145CC[NH+]2CCC1C2.c16ccccc1.CC36.[NH2+]34.C5N |
CC(C#N)NCCCC[NH+](C)C | C2CCC3.CC1C#N.[NH+]3(C)C.N12 |
O=C(NCC[NH2+]Cc1ccc2c(c1)OCO2)C1CC1 | c18ccc2c(c1)OCO2.O=C37.C4C5.C17CC1.N34.[NH2+]56.C68 |
CSc1nn(c2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3F)cc2)c(=S)s1 | c17ccc(F)cc1F.c1%10nn9c(=S)s1.c19ccc8cc1.C6C5=O.C48=O.CS%10.O46.N57 |
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