smiles
stringlengths 5
185
| safe
stringlengths 8
648
|
|---|---|
CCN(Cc1cccs1)C(=O)c1cccc(N)c1 | c15cccc(N)c1.c16cccs1.N234.C25=O.CC3.C46 |
Cc1nc(NCCCCCc2ccccc2)nc(C)c1O | Cc1nc4nc(C)c1O.C3CCCC5.c15ccccc1.N34 |
Cc1cc(Br)ccc1NC(=O)c1ccnc(NCc2ccncc2)c1 | Cc1cc(Br)ccc16.c17ccnc5c1.c18ccncc1.C37=O.N36.N45.C48 |
Cn1nccc1C1OCCC1C[NH+]1CCCN(c2cccnn2)CC1 | [NH+]13CCCN4CC1.Cn1nccc16.C16OCCC15.c14cccnn1.C35 |
OCc1ncoc1c1cccc(Br)c1 | c13cccc(Br)c1.c12ncoc13.OC2 |
CNC(=O)NC(C)C1CCC2C3CCC4N(C)C(=O)C=CC4(C)C3CCC12C | C18CCC2C3CCC4N(C)C(=O)C=CC4(C)C3CCC12C.C56=O.C78C.CN5.N67 |
Cc1cc(C(=O)NC2COCCC2O)c2c(C)noc2n1 | Cc1cc5c2c(C)noc2n1.C14COCCC1O.C35=O.N34 |
CC(C)(O)c1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1 | c13cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1.CC3(C)O |
O=C1C2Cc3c([nH]c4ccccc34)C(c3ccc4c(c3)OCO4)N2C(=S)N1C1CCCCC1 | O=C1C2Cc3c([nH]c4ccccc34)C(c3ccc4c(c3)OCO4)N2C(=S)N15.C15CCCCC1 |
Cc1ccc(C[NH+](C)CCC([NH3+])c2ccc(Br)cc2)o1 | c16ccc(Br)cc1.Cc1ccc5o1.C4CC6[NH3+].[NH+]34C.C35 |
O=C(C=CNc1ccccc1O)c1ccccc1 | c12ccccc1O.O=C3C=CN2.c13ccccc1 |
CCN(CC1CCCC1)c1ccc(OC)nc1CN(c1ncc(OCCSC)cn1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | S%14(=O)(=O)c1cc6cc7c1.c13ccc8nc14.c1%15ncc9cn1.C15CCCC1.C6(F)(F)F.C7(F)(F)F.N%10%113.N%12%14%15.C2C%13.CC%10.C%115.O8C.C%124.O29.S%13C |
O=C(Nc1cccc(C(F)F)c1)NC1CCC(C(=O)[O-])CC1 | c14cccc7c1.C15CCC6CC1.O=C23.C7(F)F.C6(=O)[O-].N24.N35 |
O=C(Nc1ccc(SC(C(=O)Nc2ccc(c3nc4ccccc4o3)cc2)c2ccccc2)cc1)C(=Cc1ccc(F)cc1)NC(=O)c1ccccc1 | c17nc2ccccc2o1.C=%14c1ccc(F)cc1.c1%11ccc6cc1.c1%12ccc7cc1.O=C5C=%14N9.c1%15ccccc1.c1%13ccccc1.C%10%15C8=O.C9%13=O.N5%11.S%106.N8%12 |
CC(C)Cn1cc(NC(=O)Nc2cccc(C#N)c2)cn1 | c16cccc(C#N)c1.n17cc5cn1.CC(C)C7.C34=O.N35.N46 |
Cc1ccc(c2cc(c3cccc(F)c3)c(C#N)c(=O)[nH]2)s1 | c14cc5c(C#N)c(=O)[nH]1.c15cccc(F)c1.Cc1ccc4s1 |
OCc1ccc(CCC2CCCO2)cc1 | c14ccc5cc1.C13CCCO1.C5C3.OC4 |
COCCNC(=O)CN(C)c1nccc(C#N)n1 | c16nccc(C#N)n1.C2(=O)C5.C3C4.N56C.CO3.N24 |
CC(C)CN(CC(C)C)C(=O)c1ccc(n2nc(c3ccc(Cl)cc3)cc2N)cc1 | c17ccc8cc1.n18nc9cc1N.c19ccc(Cl)cc1.CC(C)C5.C6C(C)C.N456.C47=O |
CC(C)CCN(CCC(C)C)c1cc(C(=O)[O-])cc(Cl)n1 | c14cc5cc(Cl)n1.CC(C)CC2.C3CC(C)C.N234.C5(=O)[O-] |
CSc1cccc(NC(=S)Nc2ccc(F)c(C)c2)c1 | c14ccc(F)c(C)c1.c15cccc3c1.N3C(=S)N4.CS5 |
CCCO[Si](C[Si](OCCC)(OCCC)c1ccccc1)(OCCC)c1ccccc1 | O2[Si](C[Si](O3)(O4)c1ccccc1)(O5)c1ccccc1.CCC2.C3CC.C4CC.C5CC |
Cc1c(NC2CC[NH+](C)CC2)cc(N)cc1S(N)(=O)=O | Cc1c3cc(N)cc1S(N)(=O)=O.C14CC[NH+](C)CC1.N34 |
CC(C)(C)OC(=O)N1CCc2c(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n[nH]c2C1 | N16CCc2c9n[nH]c2C1.c1%11cc(F)cc(F)c1%10.N17CCC%11CC1.CC8(C)C.C%10(F)(F)F.C56=O.C79=O.O58 |
CCC([NH3+])C(C)c1nc(c2ccccc2Cl)no1 | c14ccccc1Cl.CCC([NH3+])C3C.c13nc4no1 |
COC(=O)C(=Nc1ccc(OC)cc1)C(F)(F)F | C2(=O)C(=Nc1ccc3cc1)C(F)(F)F.CO2.O3C |
C=CCC(C)OC(=O)c1c(Br)cc(OC)cc1OC | c16c5cc4cc1Br.C=CCC3C.C26=O.O23.O4C.O5C |
CC[NH2+]CCC[NH2+]C1CC1C | C3CC4.C15CC1C.CC2.[NH2+]23.[NH2+]45 |
COc1ccccc1C=CC1Nc2ccccc2C(=O)N1c1ccccc1OC | C=5C1Nc2ccccc2C(=O)N16.c13ccccc1C=5.c16ccccc14.CO3.O4C |
Cc1cc(CN(C)C(=O)Nc2cccc(c3nc(C4CC4)no3)c2)no1 | c18cccc%11c1.Cc1cc9no1.c1%11nc%10no1.N57C.C56=O.C1%10CC1.C79.N68 |
O=C1C[NH2+]CCN1C1CCC[NH+](Cc2c(F)ccc(Br)c2F)C1 | c14c(F)ccc(Br)c1F.O=C1C[NH2+]CCN15.C15CCC[NH+]3C1.C34 |
COC(=O)C1=C(C)[NH+]=C2SC=C(CC(=O)NCc3ccco3)N2C1c1cccs1 | C4(=O)C1=C(C)[NH+]=C2SC=C(CC5=O)N2C18.c17ccco1.c18cccs1.CO4.N56.C67 |
Cc1nc2cc(C[NH2+]C(CN)C(C)C)ccc2n1C | Cc1nc2cc5ccc2n1C.C4(CN)C(C)C.C35.[NH2+]34 |
CC1CCCC(CCNC(=O)c2cccc(C(=O)[O-])n2)C1 | CC1CCCC7C1.c15cccc6n1.C7C4.C35=O.C6(=O)[O-].N34 |
CC=C(C(=NOC)C(C)C)C(C)C | C=1(C(=NOC)C(C)C)C(C)C.CC=1 |
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)cc1 | c17ccc(S5(=O)=O)cc1.c16cc(F)cc(F)c1.N15CCN4CC1.CC7(C)C.C46=O |
COC(=O)c1ccc(OCCCO)c(N)c1 | c15ccc4c(N)c1.C3CCO.C25=O.CO2.O34 |
CC(C(=O)N1CCC(c2nnc3n2CC[NH2+]C3)CC1)c1c(F)cccc1F | c16nnc2n1CC[NH2+]C2.c15c(F)cccc1F.N14CCC6CC1.CC5C4=O |
CC(=O)c1ccc(Oc2ccc(Cl)cc2Br)c(F)c1 | c15ccc3c(F)c1.c14ccc(Cl)cc1Br.CC5=O.O34 |
N#CCNC(=O)c1ccc(c2ccnc(Nc3ccc(N4CCC([NH+]5C6CSCC5C6)CC4)cc3)n2)cc1 | c1%13ccc%14cc1.c1%14ccnc9n1.c1%10ccc%11cc1.N1%11CCC%12CC1.[NH+]1%12C2CSCC1C2.N#CC8.C7%13=O.N78.N9%10 |
O=C1CN(C(=O)C2C=C3c4cccc5[nH]cc(c45)CC3N(C(=O)Nc3ccccc3)C2)CCN1 | C1%10C=C2c3cccc4[nH]cc(c34)CC2N7C1.O=C1CN6CCN1.c19ccccc1.C6%10=O.C78=O.N89 |
CCCCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)c(C)c2)C1c1cccc(OCC)c1 | C=7([O-])c1ccc5c(C)c1.N18C(=O)C(=O)C=7C19.c19cccc6c1.CCCCC8.C3C(C)C.O35.O46.C4C |
CC1(C)CC1NS(=O)(=O)c1cccc2cc(N)ccc12 | S3(=O)(=O)c1cccc2cc(N)ccc12.CC1(C)CC14.N34 |
CCOC(=O)C12CN(Cc3ccccc3)C(=O)C1(O)OC(CC)(CC)C2 | C126CN7C(=O)C1(O)OC89C2.c1%10ccccc1.C46=O.CC5.O45.C7%10.C8C.C9C |
Cc1cccc(c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2N)c1 | c16cc7ccc1Cl.Cc1cccc9c1.c19nnc8n1N.C5C4=O.C7(F)(F)F.S58.N46 |
CCN(CCCCCCS)c1ccccc1C | C3CCCCCS.c14ccccc1C.N234.CC2 |
C=CCNC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2Cl)cc1 | S6(=O)(=O)c1ccc(C)cc1Cl.c17ccc8cc1.C=CC5.C34=O.N35.N47.N68 |
COC(C(=O)NCC[NH+](C)C(C)C)c1ccccc1 | c17ccccc1.C37C2=O.C4C5.[NH+]56C.C6(C)C.CO3.N24 |
Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CCCC1C(=O)NCc1c(F)cccc1F | Cc1cccc(C)c17.C8(C%11)C(O)C4=O.c13c(F)cccc1F.c1%11ccccc1.N14CCCC1%10.C6C2=O.C5%10=O.O67.N28.N59.C93 |
Cc1nc(c2ccc(F)c(Br)c2)nn1C | c13ccc(F)c(Br)c1.Cc1nc3nn1C |
Cc1ccc(F)cc1C(C[NH3+])N1CCCC1C1CCCC1 | Cc1ccc(F)cc13.N12CCCC14.C14CCCC1.C23C[NH3+] |
C=CC(=O)N1CCCC(Nc2ncnc3[nH]cc(c4cccc(Oc5ccccc5)c4)c23)C1 | c19ncnc2[nH]cc%11c12.N16CCCC%10C1.c1%11cccc7c1.c18ccccc1.C=CC6=O.N9%10.O78 |
O=C([O-])Cc1nc(CCl)c(C(F)(F)F)cc1OC(F)(F)F | c13nc4c5cc12.O2C(F)(F)F.O=C([O-])C3.C5(F)(F)F.C4Cl |
CC(C)(C)c1c(N)nnn1C1CCOC1 | c12c(N)nnn13.C13CCOC1.CC2(C)C |
CC[NH+](CC)CCC[NH+](CC)CC(C)(C)C(C)[NH3+] | C6C(C)(C)C(C)[NH3+].C3CC4.[NH+]123.[NH+]456.CC1.C2C.C5C |
c1ccc(N2CCC(NCc3cn4c([nH+]3)SCC4)C2)cc1 | c18cn2c([nH+]1)SCC2.c1ccc6cc1.N16CCC7C1.N57.C58 |
O=C(c1cc(Br)cn1C1CC1)N(CC1CCC[NH2+]1)C1CC1 | c15cc(Br)cn17.C16CCC[NH2+]1.O=C25.C17CC1.N234.C14CC1.C36 |
CCOc1cc(NCc2c[nH+]c(C)[nH]2)ccc1OC | c14cc7ccc15.c18c[nH+]c(C)[nH]1.CC3.O34.N67.C68.O5C |
C[NH+]=C(N=NN)c1ccc2c(c1)nc(Nc1cccc(C(=O)NCC[NH+](C)C)c1)c1ccsc12 | C[NH+]=C(N=NN)c1ccc2c(c1)nc6c1ccsc12.c17cccc8c1.C38=O.C4C5.[NH+]5(C)C.N67.N34 |
CC(C)Cc1ccc(C(C)NC(=O)c2ccc(n3cncn3)c([N+](=O)[O-])c2)cc1 | c16ccc9c([N+](=O)[O-])c1.c17ccc8cc1.n19cncn1.CC(C)C7.C58C.C46=O.N45 |
CC(=O)c1ccc2nc(c3cccc(C)c3)[nH]c2c1 | c14ccc2nc5[nH]c2c1.c15cccc(C)c1.CC4=O |
COc1ccc(c2noc(COC(=O)Cc3ccc(OC)c(F)c3)n2)cc1 | c19ccc7c(F)c1.c16ccc%10cc1.c1%10noc8n1.C4(=O)C9.CO6.C58.O45.O7C |
CCN(CC(=O)Nc1cccc(CN(C)C(C)=O)c1)c1ccccc1 | c18cccc9c1.c17ccccc1.C5C2=O.N457.N36C.C3(C)=O.CC4.N28.C69 |
CNC(=O)C1(C(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)CC1 | C17CCN6CC1.c1%10ccc(C)cc1.C189CC1.C48=O.C59=O.C6%10=O.CN4.N57 |
O=C(COC(=O)c1cc(F)cc(F)c1)NNC(=O)c1ccccc1F | O=C(C3)NNC5=O.c14cc(F)cc(F)c1.c15ccccc1F.C24=O.O23 |
CCC(CC)N(CCO)C(=O)NC1(CC(=O)[O-])CCC1 | CCC4CC.C167CCC1.C7C(=O)[O-].N245.C5CO.C23=O.N36 |
C[NH2+]Cc1sc(C2CCC(C)C2)nc1C(C)(C)C | c14sc6nc15.C16CCC(C)C1.C5(C)(C)C.C[NH2+]3.C34 |
CCOP(=O)(NCC(C)C)Oc1cc(C)ccc1[N+](=O)[O-] | O2P(=O)(NCC(C)C)O3.c13cc(C)ccc1[N+](=O)[O-].CC2 |
COc1c(C)c(Br)c(C)c(CC(C)O)c1O | c12c(C)c(Br)c(C)c3c1O.C3C(C)O.CO2 |
CC1(C)CCCC(NC(=O)c2cn(CC3(C)COC3)nn2)C1 | CC1(C)CCCC5C1.c16cn7nn1.C18(C)COC1.C46=O.N45.C78 |
O=S(=O)(NC1CCOC(c2ccccn2)C1)N1CCc2ccccc2C1 | O=S(=O)(N3)N1CCc2ccccc2C1.C13CCOC4C1.c14ccccn1 |
ClCC[NH2+]C(CCCI)c1ccccc1 | C34CCCI.c14ccccc1.ClCC2.[NH2+]23 |
CC(C)n1cc(Oc2cc(Cl)ccc2C(=O)[O-])cn1 | c14cc(Cl)ccc15.n16cc3cn1.CC6C.C5(=O)[O-].O34 |
Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)CNC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)Nc3ccccc3C)c2)CC1 | Cc1ccc8cc1%17.c15ccc(Cl)c9c1.C17CC[NH+]%15CC1.c16ccccc1C.c1%16ccccc1.C%10(=O)C%14.C%15C%12=O.C48=O.C%117=O.C%139=O.N4%16.N%10%17.N%11%14.N%125.N%136 |
N=C(c1cccc(c2ccc3c(c2)c2ccccc2n3c2ccc(c3ccc4c5ccccc5n(c5ccccc5)c4c3)cc2)c1)N1C(C2C=CCCC2)[NH+]1Cc1ccccc1 | N=C(c1cccc%10c1)N1C9[NH+]1C6.c1%10ccc2c(c1)c1ccccc1n27.c1%11ccc2c3ccccc3n8c2c1.c17ccc%11cc1.c18ccccc1.C19C=CCCC1.c16ccccc1 |
CCCCCCn1nc(C(=O)OCC(=O)NCc2ccco2)c2ccccc2c1=O | n18nc7c2ccccc2c1=O.CCCCCC8.c19ccco1.C5C4=O.C37=O.O35.N46.C69 |
CC(C)CCCC(C)C1CCC2C3CCC4(O)OCCCC4(C)C3CCC12C | C15CCC2C3CCC4(O)OCCCC4(C)C3CCC12C.CC(C)CCCC5C |
CCOc1ccc(NC(=O)Nc2ccc3c(c2)CCC(=O)N3)cc1 | c19ccc2c(c1)CCC(=O)N2.c17ccc8cc1.C45=O.CC6.O67.N48.N59 |
CC(C)CN(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C1CCS(=O)(=O)C1 | N15C(=O)c2cccc([N+](=O)[O-])c2C1=O.C14CCS(=O)(=O)C1.CC(C)C3.N34C5 |
CC(C)CNC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)cnn1C | c19c8cnn1C.c16ccc(Cl)cc1.CC(C)C7.C4(=O)C5.C39=O.N37.N48.O56 |
O=C1c2ccc([N+](=O)[O-])cc2OCN1CCO[N+](=O)O | O=C1c2ccc([N+](=O)[O-])cc2OCN14.O3[N+](=O)O.C4C3 |
CCCCCCCCCCCCc1cccc(C(=O)OCCCCCCCCCCC)c1C(=O)[O-] | CCCCCCCCCCCC6.C3CCCCCCCCCC.c16cccc4c15.C24=O.C5(=O)[O-].O23 |
CC(=O)NC(=O)CC(=N)C(C)(C)COC1CCCCO1 | C3(=O)CC(=N)C(C)(C)C4.C15CCCCO1.CC2=O.N23.O45 |
C=CCn1c(=NC(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)sc2cc(C)ccc21 | n16c(=NC5=O)sc2cc(C)ccc21.S4(=O)(=O)c1ccc(Cl)s1.C15CCCN4C1.C=CC6 |
Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)CSc4cccc5cccnc45)cc3)CC2)cc1 | c1%12cccc2cccnc12.Cc1ccc%11cc1.N16CCN9CC1.c19ccc%10cc1.C7(=O)C8.C6%11=O.N7%10.S8%12 |
CN(Cc1ccc(Cl)s1)CC([NH3+])C(=O)[O-] | c14ccc(Cl)s1.C3C([NH3+])C(=O)[O-].CN23.C24 |
CCC([NH2+]C1CC(=O)N(C2CC2)C1=O)c1ccccc1 | C14CC(=O)N6C1=O.c15ccccc1.CCC35.C16CC1.[NH2+]34 |
CC(C)(C)OCC(=O)NCC(O)c1ccc(C(C)(C)C)cc1 | c16ccc7cc1.CC3(C)C.C4C2=O.C5C6O.C7(C)(C)C.O34.N25 |
CNc1cc(NC(=O)c2cccnc2S(=O)Cc2ccc(OC)cc2OC)ccn1 | c18cccnc1S(=O)C9.c19ccc4cc15.c16cc7ccn1.C38=O.CN6.N37.O4C.O5C |
Cc1nn(c2ccncc2[N+](=O)[O-])c(C)c1CC(=O)[O-] | c14ccncc1[N+](=O)[O-].Cc1nn4c(C)c13.C3C(=O)[O-] |
Cc1ccc2c(oc3ccccc32)c1C12CC3CN(C[NH+](C3)C1C)C2 | Cc1ccc2c(oc3ccccc32)c14.C124CC3CN(C[NH+](C3)C1C)C2 |
CC(=O)N1CCN(c2ncc(c3cccc(C)n3)c(c3ccco3)n2)CC1 | c15ncc7c6n1.N14CCN5CC1.c17cccc(C)n1.c16ccco1.CC4=O |
CC1Cc2cc(Br)cc(C(F)(F)F)c2N1 | CC1Cc2cc(Br)cc3c2N1.C3(F)(F)F |
CC(C)NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1[O-] | S6(=O)(=O)c1c(Cl)ccc7c1[O-].c18ccccc1Br.CC5C.C34=O.N56.N37.N48 |
c1ccc(c2nccc(Sc3nnc(C4CC4)n3c3ccccc3)n2)cc1 | c19nccc6n1.c17nnc8n15.c1ccc9cc1.c15ccccc1.C18CC1.S67 |
Cc1[nH]cnc1C[NH2+]C(C)c1nncn1C | Cc1[nH]cnc14.c15nncn1C.C35C.C24.[NH2+]23 |
COc1ccc(N(c2ccc(OC)cc2)c2ccc(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5)ccc3-4)cc2)cc1 | c19ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc%10ccc1-2.c17ccc%14cc1.c1%15ccc%11cc1.c1%16ccc9cc1.c1%10ccc%17cc1.c1%18ccc%12cc1.c18ccc%13cc1.N%14%15%16.N%17%188.CO7.O%11C.O%12C.O%13C |
COc1ccc(c2ccc3c(c2)CNC3=O)c(OC(C2CCCC2)C2(C(=O)[O-])CCC2)c1OC | c1%11ccc2c(c1)CNC2=O.c15ccc%11c6c17.C19CCCC1.C18%10CCC1.C49%10.C8(=O)[O-].CO5.O46.O7C |
O=C([O-])c1ccnc(c2cc3cc(Br)ccc3o2)c1 | c15cc2cc(Br)ccc2o1.c14ccnc5c1.O=C4[O-] |
CC(C)CC(CNC(=O)Nc1cccc(C(=O)NCCC(N)=O)c1)C(=O)[O-] | CC(C)CC(C5)C(=O)[O-].c17cccc8c1.C6CC(N)=O.C23=O.C48=O.N25.N37.N46 |
Subsets and Splits