smiles
stringlengths 5
185
| safe
stringlengths 8
648
|
|---|---|
O=C([O-])CSc1n[nH]c(=O)n1C1CC[NH+](C2CC2)C1 | c16n[nH]c(=O)n15.C15CC[NH+]4C1.O=C([O-])C3.C14CC1.S36 |
CN1CCC2(C1)C(N)=[NH+]C(C)(c1cc(NC(=O)c3ccc(C#N)cn3)ccc1F)CS2(=O)=O | CN1CCC2(C1)C(N)=[NH+]C7(C)CS2(=O)=O.c17cc5ccc1F.c16ccc(C#N)cn1.C46=O.N45 |
C[NH+]1CCOC(COc2ccc(F)cc2C(=O)[O-])C1 | c14ccc(F)cc15.C[NH+]1CCOC6C1.C5(=O)[O-].C36.O34 |
CSCCCNC(=O)c1cnc(N)c2ccccc12 | c16cnc(N)c2ccccc12.C5CC4.C36=O.CS5.N34 |
O=C(CCc1nc2cc(C(F)(F)F)ccc2s1)N1CCCC(COc2ccccc2)C1 | c16nc2cc8ccc2s1.N13CCCC7C1.c15ccccc1.O=C3CC6.C8(F)(F)F.C47.O45 |
CCNC(NCCCOC)=[NH+]CC(OC)C(C)(C)C | N3C(N4)=[NH+]CC2C(C)(C)C.C4CC1.CC3.O1C.O2C |
O=C(COC(=O)CCc1nc(c2cccs2)no1)NCc1ccc(F)cc1 | c18ccc(F)cc1.c17nc9no1.C3(=O)CC7.c19cccs1.O=C4C5.O35.N46.C68 |
CN(C(=O)C[NH+](CCO)C1CCC1)c1ccccc1 | c15ccccc1.C2(=O)C3.C16CCC1.CN25.[NH+]346.C4CO |
CCCC1CC(C(C)(C)C)C(C(C)(C)C)C1 | C12CC3C4C1.C3(C)(C)C.C4(C)(C)C.CCC2 |
Cc1ccc(CNS(=O)(=O)C(C)C(N)=S)s1 | S3(=O)(=O)C(C)C(N)=S.Cc1ccc4s1.C24.N23 |
COc1ccc2cc(C[NH+]3CCOC(C)C3)c(N)nc2c1 | c14ccc2cc6c(N)nc2c1.[NH+]15CCOC(C)C1.CO4.C56 |
CCCCCCCCC1(CC(=O)NC(=O)N2CC[NH2+]CC2)C(=O)NC(=O)NC1=O | C167C(=O)NC(=O)NC1=O.CCCCCCCC6.N15CC[NH2+]CC1.C7C3=O.C45=O.N34 |
CCCC1(C(=O)NC2CC[NH+](C)CC2)CCC[NH2+]1 | C14CC[NH+](C)CC1.C156CCC[NH2+]1.CCC6.C35=O.N34 |
C[NH+](C)CC1CC(O)CN1S(=O)(=O)c1c[nH]c(=O)[nH]c1=O | S3(=O)(=O)c1c[nH]c(=O)[nH]c1=O.C14CC(O)CN13.C[NH+]2C.C24 |
CC(Nc1nccc(c2c(c3cccc(C(F)(F)F)c3)nc3cc(CNS(C)(=O)=O)ccn32)n1)c1ccccc1 | c1%11c%12nc2cc%10ccn12.c17nccc%11n1.c1%12cccc9c1.c18ccccc1.C9(F)(F)F.S6(C)(=O)=O.CC48.N47.C5%10.N56 |
Cc1ccc(C)c(CC(NN)C(C)(C)[NH+]2CCOCC2)c1 | Cc1ccc(C)c4c1.C4C(NN)C3(C)C.[NH+]13CCOCC1 |
NCCC[P+](O)(O)C(=O)c1ccc(OCC(=O)O)c(C(=O)O)c1 | NCCC[P+](O)(O)C4=O.c14ccc3c5c1.C2C(=O)O.C5(=O)O.O23 |
CSC(C)CCNc1nccn2nc(C(C)C)cc12 | c15nccn2nc6cc12.C4(C)CC3.C6(C)C.CS4.N35 |
CCc1nsc(Sc2cc(N)nc(C3CC3)n2)n1 | c16cc(N)nc7n1.c14nsc5n1.C17CC1.CC4.S56 |
Brc1sccc1C1CCC1 | Brc1sccc12.C12CCC1 |
O=C(NCCc1ccc(F)cc1)c1ccc2c(=O)[nH][nH]c(=O)c2c1 | c15ccc2c(=O)[nH][nH]c(=O)c2c1.c16ccc(F)cc1.O=C35.C4C6.N34 |
CC1CCC(C(C)C)C([NH2+]C2CCC(C(F)(F)F)CC2)C1 | CC1CCC5C3C1.C14CCC6CC1.C6(F)(F)F.C5(C)C.[NH2+]34 |
CCCOc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(CO)CCC)cc1 | C%14(CC(C)C)C9=O.c1%12ccc5cc1.C5C%13C8=O.c16ccccc1.C4(CO)CCC.CCC%10.C37=O.O%10%12.N7%13.O3%11.C%116.N8%14.N94 |
COc1cccc(C[NH2+]Cc2cccnc2N2CCOCC2)c1OC(C)C | c14cccc9c15.c1%10cccnc18.N18CCOCC1.C3(C)C.CO4.C69.[NH2+]67.C7%10.O35 |
COc1cc(O)c(C(=O)C=Cc2ccc(O)c(OC)c2)c(O)c1 | c13cc(O)c5c(O)c1.C=6c1ccc(O)c4c1.C5(=O)C=6.CO3.O4C |
CCc1ccc(NC(=O)c2cocn2)cc1 | c16ccc4cc1.c15cocn1.C35=O.CC6.N34 |
Cc1ccc(SCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | S5(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cc1ccc6cc1.C4C3.S46.N35 |
Fc1cc2c(cc1Cl)nc(CCl)n2Cc1ccccc1F | Fc1cc2c(cc1Cl)nc4n23.c15ccccc1F.C4Cl.C35 |
C=Cc1ccc(S(=O)(=O)NC(C)c2nnc(Oc3ccc(F)cc3)n2CC)cc1 | C=Cc1ccc(S7(=O)=O)cc1.c19nnc4n18.c15ccc(F)cc1.C69C.N67.O45.C8C |
CCC[NH2+]C(CCc1cccs1)C1CCSC1 | C35CC4.c14cccs1.C15CCSC1.CCC2.[NH2+]23 |
O=C(Cc1csc(SCc2ccc(Cl)cc2Cl)n1)NCC1CCCCC1 | c18ccc(Cl)cc1Cl.c16csc9n1.C17CCCCC1.O=C3C6.S59.C58.N34.C47 |
CC(C)C(=O)OC1CCCC(C=C[Sn](C)(C)C)C1 | C13CCCC(C=C[Sn](C)(C)C)C1.CC(C)C2=O.O23 |
COCc1cccc(C)c1c1cc2cc(NC(=O)C3CC3c3cnn(C)c3)ncc2c(N)n1 | c19cc2cc6ncc2c(N)n1.c18cccc(C)c19.c1%10cnn(C)c1.C17CC1%10.C47=O.CO5.C58.N46 |
CCOC(C)(OCC)C(N)=O | C23(C)C(N)=O.CC1.O12.O34.C4C |
Cc1cc(=O)nc2c(C#N)c(c3cccc(Cl)c3)cc(c3ccc(N=NN4CC[NH+](C)CC4)cc3)n12 | Cc1cc(=O)nc2c(C#N)c6cc5n12.c15ccc(N=NN2CC[NH+](C)CC2)cc1.c16cccc(Cl)c1 |
COc1ccccc1N1CCN(C(=O)C[NH+](C)Cc2ccc(Cl)cc2Cl)CC1 | c18ccc(Cl)cc1Cl.c14ccccc17.N17CCN3CC1.C3(=O)C5.[NH+]56C.CO4.C68 |
O=C([O-])CC[NH+]1CCN(c2cc(Cl)nnc2Cl)CC1 | c14cc(Cl)nnc1Cl.[NH+]13CCN4CC1.O=C([O-])CC3 |
Cc1ccc2[nH]c(c3nc(CCN(C)C(=O)c4ccccc4C(F)(F)F)no3)cc2c1 | Cc1ccc2[nH]c%10cc2c1.c17ccccc19.c1%10nc8no1.C9(F)(F)F.C8C6.N56C.C57=O |
Cc1ccc(Cn2ccc(NC(=O)Cn3nccc3C)n2)cc1 | Cc1ccc8cc1.n16ccc5n1.n17nccc1C.C4(=O)C7.C68.N45 |
CCCCC(=O)NNC1=[NH+]C(=O)C(=Cc2cc([N+](=O)[O-])ccc2[O-])S1 | CCCCC(=O)NNC1=[NH+]C(=O)C=3S1.C=3c1cc([N+](=O)[O-])ccc1[O-] |
Cn1c(=O)ccc2cc(C(=O)[O-])cc(Cl)c21 | Cn1c(=O)ccc2cc3cc(Cl)c21.C3(=O)[O-] |
O=C1CC=C([NH2+]Cc2ccco2)C=N1 | O=C1CC=C([NH2+]3)C=N1.c14ccco1.C34 |
CC[NH+](CC(=O)Nc1ccc(C#N)c(Cl)c1)C1CCCCC1 | c15ccc(C#N)c(Cl)c1.C16CCCCC1.C4C2=O.[NH+]346.CC3.N25 |
CCOc1ccc(C=CC(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 | c17ccc(C=%10)cc1.c19ccc8cc1.O8C(F)(F)F.C=%10C3=O.C6C4=O.CC5.O57.O36.N49 |
CN1CC[NH+](C)C(CNc2nc(C3CC3)ns2)C1 | CN1CC[NH+](C)C6C1.c15nc7ns1.C17CC1.C46.N45 |
CC(C)(CO)C[NH2+]CCCc1ccccc1 | CC(C)(C2)CO.c14ccccc1.C3CC4.[NH2+]23 |
COC1CCN(C(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)C2)CC1 | C18CCN4CC1.c19ccc(F)cc1.N15CCC%10C1.C45=O.C67=O.CO8.N6%10.N79 |
Cc1ccc(F)c(OCC(O)C[NH2+]CC(C)C)c1 | Cc1ccc(F)c3c1.C2C(O)C4.C5C(C)C.O23.[NH2+]45 |
CCC(C)(C)[NH+](C)CC(=O)Nc1cc(N)ccc1C | c15cc(N)ccc1C.CCC3(C)C.C4C2=O.[NH+]34C.N25 |
O=C(NCCc1ccccc1)Nc1ncccc1O | c15ncccc1O.c16ccccc1.O=C23.C4C6.N24.N35 |
CCN(Cc1ccccc1)C(=O)c1cccc(N2CC[NH+](CCC(c3ccccc3)c3ccccc3)CC2)c1 | c19cccc8c1.N18CC[NH+]7CC1.c1%10ccccc1.c1%11ccccc1.c1%12ccccc1.C7CC%11%12.N456.C49=O.CC5.C6%10 |
COc1cc(OC)c(C[NH+]2CCc3nnc(C(C)NC(=O)COc4ccccc4)n3CC2)c(OC)c1 | [NH+]1%12CCc2nnc%14n2CC1.c18cc9c6c%11c1.c1%10ccccc1.C5(=O)C7.C%13%14C.CO8.O9C.C%126.N5%13.O7%10.O%11C |
C=CCCC([NH2+]CC)c1ccc2c(c1)CCO2 | c15ccc2c(c1)CCO2.C=CCCC35.[NH2+]34.C4C |
CNC(=O)C[NH+]1CCN(C(=O)c2cc(C)n(C(C)C3CC3)n2)CC1 | [NH+]16CCN5CC1.c17cc(C)n8n1.C4(=O)C6.C57=O.C89C.C19CC1.CN4 |
COc1c(c2ccc3cc(N)ccc3c2)cc(n2ccc(=O)[nH]c2=O)cc1c1cccs1 | c17ccc2cc(N)ccc2c1.c14c6cc5cc17.n15ccc(=O)[nH]c1=O.c16cccs1.CO4 |
Cc1ccccc1C(Oc1ccccc1CO)C(C)[NH3+] | Cc1ccccc14.c13ccccc15.C24C(C)[NH3+].O23.C5O |
CC(C)CCOCCn1ccc2cccc(CC[NH3+])c21 | n15ccc2cccc6c21.CC(C)CC3.C4C5.C6C[NH3+].O34 |
Cc1ncsc1C(=O)NCc1ccccc1C[NH+]1CCN(c2ccccc2)CC1 | c18ccccc19.[NH+]15CCN6CC1.Cc1ncsc17.c16ccccc1.C37=O.N34.C48.C59 |
FC(F)(F)c1ccccc1c1cccc2c1OCC[NH2+]C2 | c14cccc2c1OCC[NH2+]C2.c13ccccc14.FC3(F)F |
COC1(C(=O)CC(C)CC(C)C)CCC(C)(C)CC1 | C123CCC(C)(C)CC1.C3(=O)CC(C)CC(C)C.CO2 |
Nc1c(C(F)(F)F)cc(CO)nc1C(F)F | Nc1c4cc2nc13.C4(F)(F)F.C3(F)F.C2O |
CC(C)(C)N1CC=CCCC(=O)OCC(c2ccccc2)NC(=O)C2C3OC4(C=C3Br)C2C(=O)N(CCCO)C4C1=O | N15CC=CCCC(=O)OCC7NC(=O)C2C3OC4(C=C3Br)C2C(=O)N6C4C1=O.c17ccccc1.CC5(C)C.C6CCO |
CCC[NH2+]C(c1cccc(Br)c1Cl)C1CCCC(C)C1 | c15cccc(Br)c1Cl.C14CCCC(C)C1.CCC2.C345.[NH2+]23 |
Cc1ccc(NC(=O)N(C)C(C)CO)c(F)c1 | Cc1ccc5c(F)c1.C4(C)CO.C23=O.N34C.N25 |
COc1cc(CNc2ccc(Cl)cc2Cl)cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] | c15ccc9cc1[N+](=O)[O-].c13cc8cc(Br)c14.c17ccc(Cl)cc1Cl.C9(F)(F)F.CO3.C68.N67.O45 |
CCN1CC[NH+](CCCNC(=O)CCCc2nnc(c3ccccc3)o2)CC1 | N15CC[NH+]6CC1.C4(=O)CCC8.c18nnc9o1.c19ccccc1.C6CC7.CC5.N47 |
O=C(CNc1cccc(c2nc3ccccc3s2)c1)c1cccc([N+](=O)[O-])c1 | c17nc2ccccc2s1.c16cccc([N+](=O)[O-])c1.c15cccc7c1.O=C6C4.N45 |
CN(C)CC[NH+](CCC1CCCCC1)CC(=O)[O-] | C16CCCCC1.C5C(=O)[O-].CN2C.C2C3.[NH+]345.C4C6 |
N#CC(Oc1ccccc1Cl)(C(=O)C(COc1ccc(C(F)(F)F)cc1Cl)Oc1ccccc1Cl)c1ccc(C(F)(F)F)cn1 | N#CC28C(=O)C4C3.c16ccc9cc1Cl.c15ccccc1Cl.c17ccccc1Cl.c18ccc%10cn1.C9(F)(F)F.C%10(F)(F)F.O25.O36.O47 |
CC1(C)C(=O)NC(=O)CN1S(=O)(=O)Cc1ccccc1 | CC1(C)C(=O)NC(=O)CN12.c13ccccc1.S2(=O)(=O)C3 |
CCC(=O)Nc1cccc(c2cnc3c(N4CCOCC4)nc(c4cnc(N)nc4)nc3c2)c1 | c19cnc2c6nc8nc2c1.c17cccc9c1.c18cnc(N)nc1.N16CCOCC1.CCC5=O.N57 |
CCO[Si](C)(CCC(C)[NH2+]CCN)OCC | O1[Si](C)(CCC3C)O2.C4CN.CC1.[NH2+]34.C2C |
CCCC1(C(=O)[O-])CC1C(NC(=O)OC(C)(C)C)C(=O)[O-] | C167CC18.C58C(=O)[O-].C4(C)(C)C.CCC7.C6(=O)[O-].C23=O.N35.O24 |
CC1(C(=O)[O-])CCN(CCC(F)(F)F)C1 | CC13CCN2C1.C2CC(F)(F)F.C3(=O)[O-] |
CNN(CC(=O)N(c1ccccc1)C1CCCCC1)C(=S)C1C2(C)CCC(C2)C1(C)C | CNN(CC3=O)C(=S)C1C2(C)CCC(C2)C1(C)C.c14ccccc1.C15CCCCC1.N345 |
CCCNC(c1cc(C)ccc1OCC)C(C)S(C)(=O)=O | C56C(C)S(C)(=O)=O.c16cc(C)ccc13.CCC4.N45.O23.C2C |
C=C(Nc1ccccc1C(N)=[NH+]c1ncns1)Sc1ccc(NC(C)=O)cc1 | c13ccccc1C(N)=[NH+]c1ncns1.c15ccc4cc1.C=C(N3)S5.C2(C)=O.N24 |
Cc1nc(C(=O)N2CCCC(C)C2)cc(N2CCOCC2)n1 | Cc1nc4cc5n1.N13CCCC(C)C1.N14CCOCC1.C35=O |
O=C(NCc1ccc(F)cc1)c1nnc(C[NH+]2CCC(Cc3ccccc3)CC2)s1 | c1%10ccc(F)cc1.[NH+]16CCC9CC1.c17nnc8s1.c1%11ccccc1.O=C47.N45.C5%10.C68.C9%11 |
Cc1cc(C)c(NC(=O)c2ccnc(C(=O)NCc3ccncc3)c2)c(C)c1 | Cc1cc(C)c7c(C)c1.c19ccnc8c1.c1%10ccncc1.C49=O.C58=O.N47.N56.C6%10 |
OCCN(Cc1ccccc1)C(=S)N1CCN(c2ccccc2F)CC1 | N34C(=S)N1CCN5CC1.c15ccccc1F.c16ccccc1.OCC3.C46 |
C=C([NH3+])C1C(C(C)=O)C1(C)C | C=C([NH3+])C1C2C1(C)C.C2(C)=O |
CCCN(CC)C(=O)C1CCCC1[NH3+] | C15CCCC1[NH3+].CCC3.N234.C25=O.C4C |
CCOCCn1c(C[NH+]2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C | n16c8nc2c1c(=O)n(C)c(=O)n2C.[NH+]15CCCCC17.C4C6.CC3.O34.C58.C7C |
CC1CC[NH+](C(C)CNC(=O)N2CCc3c(ncn(C)c3=O)C2)CC1 | N15CCc2c(ncn(C)c2=O)C1.CC1CC[NH+]6CC1.C6(C)C7.C45=O.N47 |
COCC1=CC(=O)CC(C)C1 | C2C1=CC(=O)CC(C)C1.CO2 |
COc1cccc(c2c(C#N)nnn2c2cc(C)ccc2C)c1 | c15c(C#N)nnn14.c14cc(C)ccc1C.c13cccc5c1.CO3 |
CC(C)Cn1ccnc(NCC[NH+]2CCCC2)c1=O | n16ccnc5c1=O.[NH+]14CCCC1.CC(C)C6.C3C4.N35 |
Cc1cccc(C(N)=O)c1NC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)N3CCOCC3)c2)CC1 | Cc1cccc%11c18.c19ccc(Cl)c%12c1.C1%10CC[NH+]7CC1.N16CCOCC1.C7C5=O.C%11(N)=O.C4%10=O.C6%12=O.N48.N59 |
CC1=NP(=O)(Oc2ccccc2)[NH+]=C(C)N1 | CC1=NP(=O)(O3)[NH+]=C(C)N1.c13ccccc1 |
COc1c(C)cc(C)cc1C([O-])=C1C(=O)C(=O)N(c2ccc(OCC(C)C)cc2)C1c1cccc(C)c1 | c14c(C)cc(C)cc1C=6[O-].C1=6C(=O)C(=O)N7C18.c17ccc5cc1.c18cccc(C)c1.C3C(C)C.CO4.O35 |
Cc1ccc(c2cc(C(=O)Nc3nc(c4cccc5ccccc54)cs3)c3ccccc3n2)c(C)c1 | c19cc8c2ccccc2n1.c1%10cccc2ccccc12.Cc1ccc9c(C)c1.c17nc%10cs1.C68=O.N67 |
Cc1ccc(C(=O)CCC(=O)NC2CC[NH2+]C(C(=O)c3ccccc3Br)C2)cc1 | Cc1ccc7cc1.C7(=O)CCC4=O.C15CC[NH2+]C6C1.c18ccccc1Br.C68=O.N45 |
CCOC(=O)C1CCN(C(=O)CCc2ncc(c3ccccc3)o2)CC1 | C17CCN5CC1.c18ncc9o1.c19ccccc1.C5(=O)CC8.C47=O.CC6.O46 |
Cc1c(Br)ccc2c1ncn2CCCC1[NH2+]CCCC1O | Cc1c(Br)ccc2c1ncn23.C14[NH2+]CCCC1O.C3CC4 |
CC(C1C2CC3CC(C2)CC1C3)n1nncc1C(=O)[O-] | C16C2CC3CC(C2)CC1C3.n15nncc14.CC56.C4(=O)[O-] |
Cc1ccc(C2C(C(=O)c3cccs3)C2c2ccc(C3C(C(=O)c4cccs4)C3c3ccc(C)cc3)cc2)cc1 | Cc1ccc9cc1.c1%10ccc%11cc1.c1%12ccc(C)cc1.C19C7C1%10.c15cccs1.C1%11C8C1%12.c16cccs1.C57=O.C68=O |
CCN1CC[NH+](Cc2cc(N)ccc2O)CC1 | c15cc(N)ccc1O.N13CC[NH+]4CC1.CC3.C45 |
COc1ccc(C2C=C(c3ccc(C)cc3)Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)c(OC)c1OC | c16ccc(C2C=C(c3ccc(C)cc3)Nc3c%10cnn32)c7c18.c19ccc(C)cc1.C5%10=O.CO6.N59.O7C.O8C |
Cc1cc(Br)c(NC(=O)COC(=O)c2ccc(C=O)cc2)c(Br)c1 | Cc1cc(Br)c6c(Br)c1.c17ccc(C=O)cc1.C4(=O)C5.C37=O.N46.O35 |
Subsets and Splits