smiles
stringlengths 5
185
| safe
stringlengths 8
648
|
|---|---|
CNc1nc(Nc2cc(C)c(Br)c(C)c2)c2ccsc2n1 | c13nc4c2ccsc2n1.c15cc(C)c(Br)c(C)c1.CN3.N45 |
CCc1cccc2c(C(c3ccccc3OCC(=O)[O-])c3c[nH]c4c(CC)cccc34)c[nH]c12 | c17cccc2c8c[nH]c12.c1%10c[nH]c2c%11cccc12.c19ccccc16.C5C(=O)[O-].C89%10.CC7.O56.C%11C |
CNN1CC2(CO)CC1CO2 | CNN1CC23CC1CO2.C3O |
COC(=O)COc1ccc(B(O)O)cc1 | c14ccc(B(O)O)cc1.C2(=O)C3.CO2.O34 |
O=C(Nc1c(F)cc(F)cc1[N+](=O)[O-])c1ccccc1 | c13c(F)cc(F)cc1[N+](=O)[O-].c14ccccc1.O=C24.N23 |
CCc1ccc(N2CCOC(C#N)C2)cc1 | N13CCOC(C#N)C1.c14ccc3cc1.CC4 |
O=C([O-])c1cnc(N2CC3CCC2C3)nc1 | c15cnc4nc1.N14CC2CCC1C2.O=C5[O-] |
COc1cccc(CNC(=O)c2ccc(CS(=O)c3ccc(F)cc3)o2)c1OC | C9S(=O)c1ccc(F)cc1.c15cccc%10c16.c18ccc9o1.C48=O.CO5.C7%10.N47.O6C |
CSCCn1c(=NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2cc(C)ccc21 | n16c(=NC5=O)sc2cc(C)ccc21.S4(=O)(=O)c1ccc(Cl)cc1.C15CCCN14.C3C6.CS3 |
C=C1c2ccccc2CC2(c3ccccc3)N(C(=O)c3csc(c4cccnc4)n3)CC[NH+]12 | C=C1c2ccccc2CC27N5CC[NH+]12.c17ccccc1.c16csc8n1.c18cccnc1.C56=O |
O=C(COC(=O)c1ccc2nc(c3ccco3)c(c3ccco3)nc2c1)Nc1cccnc1 | c18ccc2nc9c%10nc2c1.c17cccnc1.c19ccco1.c1%10ccco1.O=C5C6.C48=O.O46.N57 |
Cc1ccc(Cl)c(OCC(=O)NC(C)c2cccs2)c1 | Cc1ccc(Cl)c5c1.c17cccs1.C4C3=O.C67C.O45.N36 |
Cc1ccc(Oc2ccc(NC(=O)C(COCc3ccccc3)NC(=O)Cc3cnc[nH]3)cc2)cc1 | Cc1ccc9cc1.c1%10ccc%12cc1.C4(=O)C%11C7.c15ccccc1.c1%13cnc[nH]1.C6(=O)C%13.O9%10.N4%12.O78.C85.N6%11 |
N#Cc1cc(C(F)F)nc(C(=O)[O-])c1Cl | N#Cc1cc3nc2c1Cl.C3(F)F.C2(=O)[O-] |
O=C1NC(=S)N(C2OC(CO)C(O)C2O)C1c1ccc(Cl)cc1 | O=C1NC(=S)N3C15.C13OC4C(O)C1O.c15ccc(Cl)cc1.C4O |
COc1ccccc1NCC(O)CN(C)S(=O)(=O)[O-] | c12ccccc15.N4(C)S(=O)(=O)[O-].C3C(O)C4.CO2.N35 |
O=[N+]([O-])c1ccc(c2nc3ccccc3c3[nH]c4ccccc4[n+]23)cc1 | c15nc2ccccc2c2[nH]c3ccccc3[n+]12.O=[N+]([O-])c1ccc5cc1 |
CC(C)c1nc2n(n1)CCCC2NC(=O)N1CC[NH+](C)C(c2nccn2C)C1 | c15nc2n(n1)CCCC2N3.N14CC[NH+](C)C6C1.c16nccn1C.CC5C.C34=O |
Cc1[nH]c(CSc2ccccc2)nc(=O)c1I | Cc1[nH]c4nc(=O)c1I.c15ccccc1.C34.S35 |
CC1CC(Cn2ncc3cc(c4cnn(C5CCCCO5)c4)ccc32)C[NH+]1Cc1ccccc1 | n17ncc2cc%11ccc21.CC1CC8C[NH+]16.c1%11cnn%10c1.C1%10CCCCO1.c19ccccc1.C78.C69 |
CSSCCCCCCCCCCC(CCCCCCCCCCSSC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCC1[CH][CH][CH][CH]1)C5=O | N1%10C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N%11C5=O.C8CCCCCCCCCC%10CCCCCCCCCC9.C1%12[CH][CH][CH][CH]1.CSS8.S9SC.C%11C%12 |
ClCc1cc(OC2CCOC3(CCOC3)C2)ccc1Br | C14CCOC2(CCOC2)C1.c16cc5ccc1Br.ClC6.O45 |
CN(c1nc2ccccc2s1)C1CC2CCC(C1)[NH+]2CCCCOc1ccccc1 | c16nc2ccccc2s1.C17CC2CCC(C1)[NH+]25.c14ccccc1.C5CCC3.CN67.O34 |
CCCCCOc1ccc(C2C(=C([O-])c3ccncc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC | C1%11C=9C(=O)C(=O)N1%10.c16ccc%11cc17.C=9([O-])c1ccncc1.[NH+]18CCOCC1.CCCCC4.C%10CC8.O46.O57.C5C |
COC(=O)CN(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1Cl | S4(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1Cl.C2(=O)C3.N34C.CO2 |
COc1cc(OC)c(C(CC2CC(C(=O)NC(F)C(=O)C(=O)NC3CC3)N(C(=O)C(NC(=O)CC3CCCCC3)C(C)(C)C)C2)N=O)cc1Cl | c1%12cc%13c8cc1Cl.C%10(=O)C%15C(C)(C)C.C16CC5N%10C1.C%14(F)C(=O)C9=O.C17CCCCC1.C8(C6)N=O.C%11(=O)C7.C45=O.C1%16CC1.CO%12.O%13C.N4%14.N9%16.N%11%15 |
CCCCCOc1ccc(C2C(c3ccc(OC)cc3)=C(O)C(=O)N2c2ccc(CC)cc2)cc1 | C19C(c2ccc6cc2)=C(O)C(=O)N18.c15ccc9cc1.c18ccc7cc1.CCCCC4.O45.O6C.C7C |
CN(Cc1ccccc1Br)c1ccc(C(N)=[NH+]O)cc1Cl | c13ccc(C(N)=[NH+]O)cc1Cl.c14ccccc1Br.CN23.C24 |
CCC(C)NC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC(C(=O)NCC(=O)Nc3ccc(OC)c(NC(=O)c4ccc(F)cc4)c3)CC2)c1 | c1%10ccc(Cl)c6c1.c17ccc%16c8c1.[NH+]1%18CCC9CC1.c1%11ccc(F)cc1.CCC%17C.C%12(=O)C%18.C%19C%14=O.C5%10=O.C%139=O.C%15%11=O.N5%17.N%126.N%13%19.N%147.O%16C.N%158 |
CC1CCc2c(N)nc(C3CCCC3)n2C1 | CC1CCc2c(N)nc4n2C1.C14CCCC1 |
CC(C)(C(=O)NC1(CCl)CC1)c1ccccc1 | CC5(C)C2=O.c15ccccc1.C134CC1.N23.C4Cl |
CC(C)CNC(=O)N1CCCC(CC(=O)Nc2ccc3c(c2)OC(C)(C)O3)C1 | c18ccc2c(c1)OC(C)(C)O2.N15CCCC9C1.CC(C)C7.C9C6=O.C45=O.N47.N68 |
CC(C)C[NH+]1CCN(C)CC12CCCCC2 | [NH+]13CCN(C)CC12CCCCC2.CC(C)C3 |
Cc1cc(Br)cnc1N1CCC(CCl)C1 | Cc1cc(Br)cnc12.N12CCC3C1.C3Cl |
O=C(CCc1nc2c(Cl)cccc2[nH]1)NCC(O)C[NH+]1CCc2ccccc2C1 | c16nc2c(Cl)cccc2[nH]1.[NH+]15CCc2ccccc2C1.O=C3CC6.C4C(O)C5.N34 |
CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)ccc1N(C)S(C)(=O)=O | c18nc2nc(C)cc(C)n2n1.C17%12CC(=O)C9C(=O)O1.c1%10cc%11ccc16.C1%12CCCC1.S5(C)(=O)=O.C%11C7.N56C.CC%10.C89 |
CC(Nc1cccc(Cl)c1Cl)c1cc(Br)ccc1F | c13cccc(Cl)c1Cl.c14cc(Br)ccc1F.CC24.N23 |
Cc1ccccc1NC(=O)C1=NOC2C[NH+](CCc3ccccc3)CC12 | C4(=O)C1=NOC2C[NH+]5CC12.Cc1ccccc16.c17ccccc1.C5C7.N46 |
O=C(CCc1nc2ccccc2s1)NCC1(O)CCCC1 | c15nc2ccccc2s1.C16(O)CCCC1.O=C3CC5.N34.C46 |
O=S(=O)(NCc1cccc(F)c1)c1ccc(Br)c(C(F)(F)F)c1 | O=S3(=O)c1ccc(Br)c5c1.c14cccc(F)c1.C5(F)(F)F.N23.C24 |
C#CCOc1nc(c2ccnc(c3nn[n-]n3)c2)nc(C(N)=O)c1Oc1ccccc1OC | c15nc%11nc9c16.c1%11ccnc%10c1.c17ccccc18.c1%10nn[n-]n1.C#CC4.C9(N)=O.O45.O67.O8C |
CSCCC(NC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3)C(=O)[O-] | c16cc(C)cc2oc(=O)c3c(c12)CCCC3.C8CC7C(=O)[O-].C4(=O)C5.CS8.N47.O56 |
Cc1ccc(c2nn(Cc3n[nH]c(=S)o3)c(=O)n2N)cc1 | c16nn4c(=O)n1N.Cc1ccc6cc1.c15n[nH]c(=S)o1.C45 |
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(C)nn2Cc2ccccc2)c1 | S6(=O)(=O)c1ccc(Cl)c8c1.c17cc(C)nn19.c1%10ccccc1.N456.C38=O.CC4.C5C.N37.C9%10 |
CC[NH2+]C1CC2CCCC(C1)[NH+]2CC1(OC)CCOC1 | C16CC2CCCC(C1)[NH+]25.C137CCOC1.CC4.[NH2+]46.C57.O3C |
CC(C)OC(=O)c1cc(c2ccc(OCc3ccccc3)cc2)n[nH]1 | c1%10ccc7cc1.c18cc%10n[nH]1.c19ccccc1.CC5C.C48=O.O45.O67.C69 |
CCC([NH2+]C(C)C1CCCC1)c1ccc(Cl)cc1 | c15ccc(Cl)cc1.C14CCCC1.CCC25.C34C.[NH2+]23 |
C[NH+]=C(NCCCn1nc(C)cc1C)NCc1cccc(F)c1 | n14nc(C)cc1C.c15cccc(F)c1.C[NH+]=C(N2)N3.C2CC4.C35 |
C[NH2+]Cc1c(S(=O)(=O)NC(C[NH+](C)C)C(C)C)n[nH]c1C | c16c(S5(=O)=O)n[nH]c1C.C3(C4)C(C)C.[NH+]4(C)C.C[NH2+]2.C26.N35 |
CN1C(=O)C(c2ccc(O)cc2)N(C)C1=O | CN1C(=O)C3N(C)C1=O.c13ccc(O)cc1 |
CCC(CC1CC1)n1c(C)n[nH]c1=S | n12c(C)n[nH]c1=S.CCC2C3.C13CC1 |
N#Cc1cccc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1 | c16ccc7c(S5(=O)=O)c1.N#Cc1cccc9c1.c18ccc(Cl)cc1.N17CCOCC1.C49=O.N46.N58 |
CCCCCCSC(C(=O)OC)c1ccc(C(C)(C)C)cc1 | c15ccc6cc1.CCCCCC3.C45C2=O.C6(C)(C)C.S34.O2C |
C[NH+]=C(NCC(=O)N1CCCCC1)N1CCN(c2ccccn2)CC1 | C[NH+]=C(N4)N1CCN5CC1.N13CCCCC1.c15ccccn1.C4C3=O |
CCCCC(CC)CNC(=O)NCCCCCCNC(=O)NCC(CC)CCCC | CCCCC(C5)CC.C8C(CC)CCCC.C6CCCCC7.C12=O.C34=O.N15.N26.N37.N48 |
CCCC=CC=C(CC(=O)OC)C(=O)OC | C=4(CC1=O)C2=O.CCCC=3.C=3C=4.O1C.O2C |
CCOCCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc(OC)c2)cc1 | c18ccc(S%12(=O)=O)cc1.c14cccc9c1.C%11C3=O.C6C7.N%10%11%12.CC5.O56.O78.C%10C.N34.O9C |
CCOC(=O)c1c(N2C=CCCC2)sc2c1CCCC2=O | c16c5sc2c1CCCC2=O.N15C=CCCC1.C36=O.CC4.O34 |
c1ccc(c2c3c4ccccc4n(c4ccc5cccnc5n4)c3cc3c2c2ccccc2n3c2nc(c3ccc4sc5ccccc5c4c3)nc(c3ccc4sc5ccccc5c4c3)n2)cc1 | c1%10c2c3ccccc3n6c2cc2c1c1ccccc1n27.c18ccc2sc3ccccc3c2c1.c19ccc2sc3ccccc3c2c1.c16ccc2cccnc2n1.c17nc8nc9n1.c1ccc%10cc1 |
C1=CC(Cc2ccco2)(Cc2ccco2)c2ccccc21 | C1=CC(C3)(C4)c2ccccc21.c13ccco1.c14ccco1 |
COc1ccc(C2CC(c3ccc(C)cc3C)=NN2C(=O)C[NH+]2CCN(c3ccccc3F)CC2)c(OC)c1 | C18CC(c2ccc(C)cc2C)=NN1C(=O)C6.c14ccc8c5c1.[NH+]16CCN7CC1.c17ccccc1F.CO4.O5C |
CCOC(=O)c1nn(c2ccc(C)cc2)c2c1CN(S(=O)(=O)c1cc(C)ccc1C)CC2 | c16nn7c2c1CN5CC2.S5(=O)(=O)c1cc(C)ccc1C.c17ccc(C)cc1.C36=O.CC4.O34 |
Cc1cc(C(=O)[O-])ccc1c1ccccc1C=O | Cc1cc2ccc13.c13ccccc1C=O.C2(=O)[O-] |
O=C(CSc1nnc(c2ccccn2)n1Cc1ccccc1)Nc1ccc2c(c1)OCO2 | c15ccc2c(c1)OCO2.c18nnc9n16.c19ccccn1.c17ccccc1.O=C3C4.S48.C67.N35 |
CC1(c2ccc(OCC[NH+]3CCCC3)cc2)OCc2c1cnc(CCl)c2OCc1ccccc1 | CC1(c2ccc6cc2)OCc2c1cnc9c27.c1%10ccccc1.[NH+]18CCCC1.C4C8.O46.C9Cl.O57.C5%10 |
CCCCOc1ccc(NC(=O)CCCCNS(=O)(=O)C(C)C)c(O)c1 | c14ccc7c(O)c1.C2(=O)CCCC5.S6(=O)(=O)C(C)C.CCCC3.O34.N27.N56 |
COc1ccc(Cl)cc1N1C2CCC1CC(O)C2 | N14C2CCC1CC(O)C2.c13ccc(Cl)cc14.CO3 |
COc1cc(Br)c(C(O)c2ccc(C)c(Cl)c2)cc1OC | c13cc(Br)c5cc14.c16ccc(C)c(Cl)c1.C56O.CO3.O4C |
C=CC1CCN(C(=O)c2ccc(C(=O)[O-])cc2)CC1 | C=CC1CCN3CC1.c14ccc5cc1.C34=O.C5(=O)[O-] |
COCC1OC(C)(c2ccccc2)C=C1C | C14OC5(C)C=C1C.c15ccccc1.CO3.C34 |
C[NH+]=C(NCc1sc(C)nc1C)NCC(c1ccccc1)C(C)C | c14sc(C)nc1C.C[NH+]=C(N2)N3.C3C5C(C)C.c15ccccc1.C24 |
COC(=O)c1ccnc(N2Cc3ccccc3C2)c1N | N15Cc2ccccc2C1.c16ccnc5c1N.C46=O.CO4 |
COc1c(Br)c(Br)c(OC)c2c1COS(=O)C2 | c13c(Br)c(Br)c4c2c1COS(=O)C2.CO3.O4C |
O=C([O-])CN(C(=O)C(F)(F)F)C(NNc1ccccc1)(NNc1ccccc1)P(=O)([O-])[O-] | N23C(NNc1ccccc1)(NNc1ccccc1)P(=O)([O-])[O-].C2(=O)C(F)(F)F.O=C([O-])C3 |
Cc1c2cc(CNC(=O)CNC(N)=O)ccc2[nH]c1c1ccc(F)cc1 | Cc1c8[nH]c2ccc7cc12.c18ccc(F)cc1.C3(=O)C6.C4(N)=O.C57.N35.N46 |
CCC(CC)(CNc1ccc(C(N)=S)c(Br)c1)SC | c14ccc(C(N)=S)c(Br)c1.CCC3(C2)CC.N24.S3C |
CS(=O)(=O)C1(F)C=CC(C(=O)C(=O)c2ccccc2)=CC1 | CS(=O)(=O)C1(F)C=CC(C(=O)C3=O)=CC1.c13ccccc1 |
CCCCOc1ccc(CCC(=O)Nc2nc(c3ccc(C)c(C)c3)cs2)cc1OCC | c17ccc%10cc18.c1%11ccc(C)c(C)c1.c19nc%11cs1.C%10CC4=O.CCCC5.O57.N49.O68.C6C |
C[Si](C)(C)C1(CCc2ccccc2)SCCCS1 | C[Si](C)(C)C13SCCCS1.c14ccccc1.C3C4 |
Cc1oc(C)c(C(=O)NC2(C[NH3+])CCC2)c1C | Cc1oc(C)c5c1C.C146CCC1.C35=O.N34.C6[NH3+] |
CC(C)(C)OC(=O)NCC1COC(O)C(O)C1O | C16COC(O)C(O)C1O.CC4(C)C.C23=O.O24.N35.C56 |
CN(CC(=O)[O-])C(=O)N1CCCC(NC(=O)COc2ccc(Cl)cc2Cl)C1 | c17ccc(Cl)cc1Cl.N14CCCC9C1.C8C(=O)[O-].C5(=O)C6.CN38.C34=O.N59.O67 |
COC1(Cc2cc(C)co2)CC[NH2+]C1 | C135CC[NH2+]C1.c14cc(C)co1.CO3.C45 |
CCCCCC1CCC(C2CCC(OC(=O)c3ccc(OC(F)(F)C(F)C(F)(F)F)cc3)CC2)CC1 | C19CCC(C2CCC6CC2)CC1.C5(F)(F)C(F)C(F)(F)F.c18ccc7cc1.CCCCC9.C48=O.O46.O57 |
Cc1ccc(Sc2ccccc2N(CC(=O)NCCO)C(=O)OC(C)(C)C)c(C)c1 | Cc1ccc%10c(C)c1.c1%11ccccc19.C7C4=O.C6(C)(C)C.N579.C8CO.C35=O.S%10%11.N48.O36 |
COC(=O)c1ccc(N2C(=O)CC([NH+]3CCN(CC=Cc4ccccc4)CC3)C2=O)cc1 | N1%10C(=O)CC7C1=O.c18ccc%10cc1.[NH+]17CCN6CC1.C=9c1ccccc1.C58=O.C6C=9.CO5 |
CC1CC(C)CN(C(=O)C[NH+]2CCN(c3nc(C4CC4)ns3)CC2)C1 | CC1CC(C)CN5C1.[NH+]16CCN7CC1.c17nc8ns1.C5(=O)C6.C18CC1 |
CC(=O)N1C(=O)CC2(C)c3ccccc3NC12 | N14C(=O)CC2(C)c3ccccc3NC12.CC4=O |
CCOc1ccc(OCc2cccc(C(=O)Nc3cn(C)nc3C)c2)cc1 | c17ccc8cc1.c1%11cccc%10c1.c19cn(C)nc1C.C4%10=O.CC5.O57.O68.C6%11.N49 |
CCOC(=O)c1ccc(N2C(=O)C3NNC(C)C3C2c2ccc(Cl)cc2)cc1 | N17C(=O)C2NNC(C)C2C18.c16ccc7cc1.c18ccc(Cl)cc1.C46=O.CC5.O45 |
COc1cc([N+](=O)[O-])ccc1NC(=O)NC(CC(C)C)C(=O)[O-] | c14cc([N+](=O)[O-])ccc16.C5(CC(C)C)C(=O)[O-].C23=O.CO4.N26.N35 |
COc1cccc(c2cnc3ccc(NC(=O)NC(C)CCCc4ccccc4)nc3n2)c1OC | c1%12cnc2ccc%10nc2n1.c17cccc%12c18.C9(C)CCC%11.c1%11ccccc1.C56=O.CO7.N5%10.N69.O8C |
CCC[NH2+]CC(C)(O)COc1ccc([N+](=O)[O-])c(C)c1 | c13ccc([N+](=O)[O-])c(C)c1.C5C(C)(O)C2.CCC4.[NH2+]45.O23 |
COc1ccc2ccccc2c1C[NH2+]Cc1ccc(S(=O)(=O)N2CCOCC2)cc1 | c13ccc2ccccc2c17.c18ccc(S6(=O)=O)cc1.N16CCOCC1.CO3.C47.[NH2+]45.C58 |
CS(=O)(=O)Cc1noc(c2cc(F)ccc2O)n1 | c14cc(F)ccc1O.c13noc4n1.CS(=O)(=O)C3 |
COc1ccc(O)c(c2nc(C3CSCC[NH+]3C)no2)c1 | c14ccc(O)c6c1.C15CSCC[NH+]1C.c16nc5no1.CO4 |
O=C1c2ccccc2C(C=NCCO)C(=O)N1c1ccccc1Cl | O=C1c2ccccc2C(C=NCCO)C(=O)N13.c13ccccc1Cl |
Fc1ccc(F)c(n2c(=S)[nH]c3cc(Cl)ccc32)c1 | n14c(=S)[nH]c2cc(Cl)ccc21.Fc1ccc(F)c4c1 |
C[NH+](C)CCC[NH+]1CCOC(C(N)=[NH+]O)C1 | [NH+]13CCOC(C(N)=[NH+]O)C1.C2CC3.C[NH+]2C |
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCSC(C)(C)C)s2)c1 | c18nnc(S7(=O)=O)s1.Cc1cccc9c1.C6(C)(C)C.C39=O.C4C5.N38.N47.S56 |
Subsets and Splits