SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CS(=O)(=O)c1nccn1Cc1ccc2c(c1)OCO2 | 1672083 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | CS(=O)(=O)c1nccn13.c14ccc2c(c1)OCO2.C34 |
CC(C)(C)c1noc(CSc2cc(C(N)=O)c3ccccc3n2)n1 | 1787802 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][S][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=N][=N][Ring2][Ring1][Ring2] | c18cc5c2ccccc2n1.c16noc7n1.CC6(C)C.C5(N)=O.C47.S48 |
CCS(=O)(=O)NCCCNC(=O)Nc1cc(C)on1 | 725353 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c17cc(C)on1.CCS6(=O)=O.C4CC5.C23=O.N46.N25.N37 |
O=c1[nH]c(=O)n(Cc2ncc(-c3cccc(F)c3)o2)cc1Cl | 1280068 | [O][=C][NH1][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][Ring2][Cl] | O=c1[nH]c(=O)n4cc1Cl.c16cccc(F)c1.c15ncc6o1.C45 |
Fc1cccnc1OC1CCC2C1OCCN2CC1CC1 | 1750573 | [F][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1][O][C][C][N][Ring1][=Branch1][C][C][C][C][Ring1][Ring1] | C14CCC2C1OCCN25.Fc1cccnc13.C16CC1.O34.C56 |
CCN(Cc1cnc2ccccn12)C(=O)NCCOC | 1498546 | [C][C][N][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C] | c19cnc2ccccn12.N367.C34=O.C8C5.CC6.C79.N48.O5C |
O=C(CC1(O)CCCCC1)Nc1cnn(CC(=O)N2CCCC2)c1 | 311793 | [O][=C][Branch1][=N][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][N][C][C][=N][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Ring1][=N] | C17(O)CCCCC1.c15cnn6c1.N14CCCC1.O=C3C7.C6C4=O.N35 |
COCc1cc(NC(CC(C)C)C(N)=O)ncn1 | 1424040 | [C][O][C][C][=C][C][Branch1][S][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=O][=N][C][=N][Ring1][#C] | C3(CC(C)C)C(N)=O.c15cc4ncn1.CO2.C25.N34 |
O=C(CCNC(=O)c1cccs1)Nc1ccc2c(c1)COC2 | 1407651 | [O][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)COC2.O=C3CC5.c17cccs1.C47=O.N45.N36 |
COc1cc(C2NCCc3c(O)ccc(Cl)c32)ccn1 | 1529486 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][N][=C][C][=N][Ring2][Ring1][C] | c14cc(C2NCCc3c(O)ccc(Cl)c32)ccn1.CO4 |
COc1ccc2[nH]c(CNc3cc(C4CC4)ncn3)cc2c1 | 1412205 | [C][O][C][=C][C][=C][NH1][C][Branch2][Ring1][C][C][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=N][Ring1][=Branch2][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2[nH]c8cc2c1.c17cc9ncn1.C19CC1.CO5.C68.N67 |
Cc1cc(C)c(O)c(NC(=O)Cc2nn(C)c(=O)c3ccccc23)c1 | 92936 | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] | c16nn(C)c(=O)c2ccccc12.Cc1cc5c(O)c(C)c1.C4(=O)C6.N45 |
CNC(=O)c1ccccc1C#CCNC(=O)OC(C)(C)C | 1522618 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c17ccccc1C#CC6.C5(C)(C)C.C37=O.C24=O.CN3.N46.O25 |
CC(C)c1csc(NC(=O)c2cc(Br)cn2C)n1 | 566320 | [C][C][Branch1][C][C][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][=N][Ring1][#C] | c15cc(Br)cn1C.c16csc4n1.CC6C.C35=O.N34 |
NC(=O)c1nccnc1C(=O)Nc1cccc(-c2ccsc2)c1 | 1237748 | [N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O] | c15nccnc16.c14cccc7c1.c17ccsc1.NC5=O.C36=O.N34 |
Cc1ccc(-n2nc(-c3ccco3)cc2NC(=O)N(C)CCO)cc1 | 1925684 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][Ring2][Ring1][Branch2] | Cc1ccc8cc1.n18nc9cc17.c19ccco1.C45=O.N56C.C6CO.N47 |
CS(=O)(=O)c1cccc(C(=O)c2cc(F)ccc2F)c1 | 489162 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring1][S] | CS(=O)(=O)c1cccc3c1.c14cc(F)ccc1F.C34=O |
Cn1c(=O)n(CC(=O)NCc2ccccn2)c2cncnc21 | 1573878 | [C][N][C][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c(=O)n5c2cncnc21.c16ccccn1.C5C3=O.N34.C46 |
O=C(Cn1cncn1)NCc1cccnc1Oc1ccc(F)c(F)c1 | 273992 | [O][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.c17cccnc13.n16cncn1.O=C2C6.N25.C57.O34 |
CCCCS(=O)(=O)Nc1cccc(C(F)(F)F)c1 | 1599748 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | CCCCS2(=O)=O.c13cccc4c1.C4(F)(F)F.N23 |
COC(=O)C(NS(=O)(=O)c1cc(C)ccc1C)C(C)C | 459219 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][C] | S4(=O)(=O)c1cc(C)ccc1C.C2(=O)C3C(C)C.CO2.N34 |
CCOC(=O)C1=C(C)Nc2ncnn2C1c1cccnc1 | 1788656 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | C3(=O)C1=C(C)Nc2ncnn2C1c1cccnc1.CC4.O34 |
Cc1nn(C)c(C)c1C1CCCN1C(=O)C(C)N1CCCCC1=O | 1704471 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O] | Cc1nn(C)c(C)c14.N13CCCCC1=O.C14CCCN12.C2(=O)C3C |
COC(=O)N1CCc2ccc(NC(=O)c3ccccc3OC)cc2C1 | 1751240 | [C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring1][P][C][Ring2][Ring1][Branch1] | N15CCc2ccc8cc2C1.c19ccccc17.C45=O.C69=O.CO4.N68.O7C |
COC(=O)C1CN(C(C)C)CCN1C(=O)c1cccnc1 | 457516 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | C15CN4CCN13.c16cccnc1.C25=O.C4(C)C.C36=O.CO2 |
Cc1nc(N2CCCC2)ncc1-c1cc(=O)n(-c2ccccc2F)[nH]1 | 1699771 | [C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][O][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][NH1][Ring1][=N] | Cc1nc3ncc15.c15cc(=O)n4[nH]1.c14ccccc1F.N13CCCC1 |
C#CC(C)(CC)NC(=O)c1cc(-c2cccc(OC)c2)on1 | 97342 | [C][#C][C][Branch1][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][N][=Ring1][=N] | c17cccc4c1.C#CC5(C)CC.c16cc7on1.C36=O.N35.O4C |
CN(C)c1nnc(S(=O)(=O)CC(=O)NCC2CCCCC2)s1 | 904322 | [C][N][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | c15nnc(S(=O)(=O)CC3=O)s1.C16CCCCC1.CN5C.N34.C46 |
CCNC(=O)c1ccnc(-c2ccc(OC)cc2C)c1 | 1545432 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][#C] | c17ccc4cc1C.c16ccnc7c1.C36=O.CC5.N35.O4C |
CCNC(=O)CNS(=O)(=O)c1ccc(C)c(N)c1 | 482768 | [C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][Branch2] | S5(=O)(=O)c1ccc(C)c(N)c1.C2(=O)C4.CC3.N23.N45 |
O=C(NCC1CN2CCCCC2CO1)c1cccc(-n2cccn2)n1 | 1388222 | [O][=C][Branch1][P][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O] | C16CN2CCCCC2CO1.c15cccc7n1.n17cccn1.O=C35.N34.C46 |
CCc1ccc(C2CCCN2C(=O)C2CCCN(C(=O)OC)C2)o1 | 1695361 | [C][C][C][=C][C][=C][Branch2][Ring1][N][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2][O][Ring2][Ring1][=Branch1] | C16CCCN5C1.c17ccc8o1.C18CCCN14.C46=O.C35=O.CC7.O3C |
CCNS(=O)(=O)c1ccccc1NCCC(N)=O | 482305 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][C][N][=O] | S4(=O)(=O)c1ccccc15.C3CC(N)=O.CC2.N24.N35 |
COc1ccc(C(C)N(C)S(=O)(=O)N2CCOCC2)cc1 | 1877411 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | N4(C)S(=O)(=O)N1CCOCC1.c13ccc5cc1.C45C.CO3 |
CC(=O)N1CCN(C(=O)Cn2cc(N)cn2)CC1 | 457742 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1][C][C][Ring1][#C] | N13CCN4CC1.n15cc(N)cn1.C4(=O)C5.CC3=O |
Cc1ccc(-n2ccnc(NC(=O)c3ccc(F)cc3)c2=O)cc1C | 1855000 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc7cc1C.n17ccnc5c1=O.c16ccc(F)cc1.C46=O.N45 |
CC(O)CN(CCO)C(=O)c1ccc(Br)cc1 | 557944 | [C][C][Branch1][C][O][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.CC(O)C3.N234.C4CO.C25=O |
COc1cc(C)ccc1Oc1ccc(NC(N)=O)cc1F | 1574909 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][F] | c13cc(C)ccc14.c15ccc6cc1F.C2(N)=O.CO3.O45.N26 |
Cc1ccc(F)c(NC(=O)C(C)Sc2ccccn2)c1 | 1278006 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccc(F)c5c1.c16ccccn1.C3(=O)C4C.N35.S46 |
O=C(Nc1cccc(-c2nnnn2C2CC2)c1)N1CCCC1CO | 806085 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=C][N][C][C][C][C][Ring1][Branch1][C][O] | c15cccc8c1.c18nnnn17.N14CCCC16.O=C34.C17CC1.N35.C6O |
COc1ccc(-c2cc(C(=O)N3CCCC3)c(C)n2C)cc1 | 858977 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Branch1][C][C][N][Ring1][=N][C][C][=C][Ring2][Ring1][Ring2] | c17cc6c(C)n1C.c15ccc7cc1.N14CCCC1.C46=O.CO5 |
CS(=O)(=O)c1cccc(-c2ccc(Br)cc2)c1 | 1237547 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring1][=N] | CS(=O)(=O)c1cccc3c1.c13ccc(Br)cc1 |
N#Cc1cc2c(nc1SCC(=O)NC1CCCCC1)CCCC2=O | 282391 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][Ring1][=O] | N#Cc1cc2c(nc16)CCCC2=O.C15CCCCC1.C4C3=O.S46.N35 |
O=C(NCCNC(=O)C1CC1)Nc1ccc(Cl)c(Cl)c1 | 371613 | [O][=C][Branch1][=C][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c17ccc(Cl)c(Cl)c1.O=C23.C5C6.C48=O.C18CC1.N25.N46.N37 |
CCS(=O)(=O)NCCCNC(=O)N1CCCC1c1ccsc1 | 982311 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1] | N13CCCC17.CCS6(=O)=O.c17ccsc1.C4CC5.C23=O.N46.N25 |
O=C(NCCCn1cccn1)c1ccc(Oc2cccc(F)c2)o1 | 1928880 | [O][=C][Branch1][N][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][=N] | c15cccc(F)c1.c17ccc4o1.n18cccn1.C6CC8.O=C37.N36.O45 |
CCOC(=O)NC1CCCN(C(C)C(=O)Nc2nccs2)C1 | 733813 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][P][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][S] | C19CCCN7C1.C7(C)C5=O.c18nccs1.C34=O.CC6.O36.N49.N58 |
O=C(CNC(=O)NCc1ccco1)NCc1ccc(F)c(Cl)c1 | 942172 | [O][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c19ccc(F)c(Cl)c1.c18ccco1.O=C2C5.C34=O.N35.N46.C68.N27.C79 |
O=C(Nc1ccccc1F)c1nc2ccccc2[nH]1 | 1099708 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15nc2ccccc2[nH]1.c14ccccc1F.O=C35.N34 |
CN(CC(F)(F)F)C(=O)CCC(=O)c1ccc2c(c1)CCCC2 | 894348 | [C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] | c15ccc2c(c1)CCCC2.C3(=O)CCC5=O.C4C(F)(F)F.CN34 |
CC(=O)N1CCC2(CC1)CCN(C(=O)CO)CC2CO | 1569671 | [C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][N][C][O] | N13CCC2(CC1)CCN4CC25.C4(=O)CO.CC3=O.C5O |
CC(C)CNC(=O)COc1cccc2c1NCCC2 | 321344 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][=Branch1] | c15cccc2c1NCCC2.CC(C)C6.C3(=O)C4.N36.O45 |
C#CCn1c(=NC(=O)c2ccno2)sc2c(OC)ccc(OC)c21 | 197298 | [C][#C][C][N][C][=Branch1][=N][=N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][S][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][Ring2][Ring1][Branch1] | n16c(=NC5=O)sc2c3ccc4c21.c15ccno1.C#CC6.O3C.O4C |
COCCOC(=O)Cn1ccc2ccc(Cl)cc21 | 864812 | [C][O][C][C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2] | n16ccc2ccc(Cl)cc21.C3(=O)C6.C4C5.CO4.O35 |
COc1cc(N2CCCC(CNC(C)=O)C2)nc(N)n1 | 431715 | [C][O][C][=C][C][Branch2][Ring1][C][N][C][C][C][C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][C][Ring1][O][=N][C][Branch1][C][N][=N][Ring2][Ring1][C] | c14cc6nc(N)n1.N16CCCC7C1.C3(C)=O.CO4.C57.N35 |
O=C(Nc1cnc(Oc2ccccc2F)nc1)c1ccco1 | 1879544 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][N][=C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1] | c16cnc4nc1.c15ccccc1F.c17ccco1.O=C37.N36.O45 |
Cc1nn(C)c(C)c1CCNC(=O)c1c(-c2ccccc2)noc1C | 1556025 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C] | Cc1nn(C)c(C)c16.c15c7noc1C.c17ccccc1.C6C4.C35=O.N34 |
CC(C)c1[nH]nc(C(=O)Nc2ccc(Cl)cn2)c1N | 718474 | [C][C][Branch1][C][C][C][NH1][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=Ring1][#C][N] | c16[nH]nc5c1N.c14ccc(Cl)cn1.CC6C.C35=O.N34 |
Cc1cc(N)ccc1-n1c(=O)n(C)c2ccccc21 | 1248903 | [C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n13c(=O)n(C)c2ccccc21.Cc1cc(N)ccc13 |
CCC(C)C(=O)Nc1cccc(CNC(=O)NC(C)C(C)C)c1 | 580082 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][=C][Ring1][S] | c17cccc8c1.CCC(C)C2=O.C6(C)C(C)C.C34=O.N27.C58.N35.N46 |
CC(C)c1c(C(=O)N(C)CCC#N)cnn1-c1cccc(Cl)c1 | 989450 | [C][C][Branch1][C][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][=N][N][Ring1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15c4cnn16.c16cccc(Cl)c1.C3CC#N.CC5C.C24=O.N23C |
COC(=O)c1cc(C)ccc1NCc1cccn1C | 720640 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][N][Ring1][Branch1][C] | c15cc(C)ccc14.c16cccn1C.C25=O.CO2.N34.C36 |
O=C(NC1CC1)c1cn[nH]c1-c1cccc(Br)c1 | 1024064 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cccc(Br)c1.c14cn[nH]c15.O=C24.C13CC1.N23 |
Nc1ccc(-c2nc3cccc(F)c3n2C2CC2)cc1 | 1105186 | [N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1] | c15nc2cccc(F)c2n14.Nc1ccc5cc1.C14CC1 |
COC(=O)CC1CCN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CC1 | 1470010 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=C][Ring1][N][C][C][Ring2][Ring1][Ring2] | c16ccc2[nH]c(=O)c(=O)[nH]c2c1.C17CCN5CC1.C4(=O)C7.C56=O.CO4 |
COc1ccc(CNC(=O)CCc2cccc(N)c2)cc1OC | 325828 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.c18cccc(N)c1.C3(=O)CC8.CO4.C67.N36.O5C |
CCn1cnnc1CNC(=O)c1ccc(OCc2ccccc2)cc1 | 628082 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c17ccc5cc1.n18cnnc19.c1%10ccccc1.C37=O.CC8.C69.N36.O45.C4%10 |
CCCCN(CC)C(=O)Cn1c(-c2cccnc2)noc1=O | 1124327 | [C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][C][Ring1][O][=O] | n16c7noc1=O.c17cccnc1.CCCC4.C3(=O)C6.N345.C5C |
O=C(Nc1nc2ccccc2s1)N1CCCC1c1ccc[nH]1 | 629001 | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1] | c15nc2ccccc2s1.N14CCCC16.c16ccc[nH]1.O=C34.N35 |
Clc1cnc(N2CCN(CCn3cccn3)CC2)c(Cl)c1 | 902212 | [Cl][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2] | Clc1cnc5c(Cl)c1.N15CCN4CC1.n16cccn1.C4C6 |
CC(=O)N1CCCC(Cc2ccc(Nc3ccccc3F)nn2)C1 | 1027308 | [C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=N][Ring1][=C][C][Ring2][Ring1][Branch1] | N14CCCC8C1.c17ccc5nn1.c16ccccc1F.CC4=O.C78.N56 |
CC1CC1C(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1 | 761918 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | S4(=O)(=O)c1ccccc1.N13CCCN4CC1.CC1CC15.C35=O |
CC(C)CNC(=O)N1CCC(NS(C)(=O)=O)CC1 | 605801 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O] | N13CCC6CC1.CC(C)C4.S5(C)(=O)=O.C23=O.N24.N56 |
CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(Br)cc2)c1C | 95882 | [C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Ring1][S][C] | c13c4c(C)n5c1C.c15ccc(Br)cc1.CC3=O.C4(C)=O |
CC(C(=O)NCc1cccc(F)c1)n1ncn2cccc2c1=O | 142519 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][N][=C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][=O] | n15ncn2cccc2c1=O.c16cccc(F)c1.CC5C3=O.N34.C46 |
COCn1cnc2c(nnn2-c2ccccc2)c1=O | 1023019 | [C][O][C][N][C][=N][C][=C][Branch1][=C][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O] | n13cnc2c(nnn24)c1=O.c14ccccc1.COC3 |
CC(=O)Nc1ccc(OCC(=O)Nc2ccccc2)cc1 | 31907 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc6cc1.c18ccccc1.C5C4=O.CC3=O.N37.O56.N48 |
C=CCN(C(=O)C1CCN(C(C)=O)CC1)c1ccccc1 | 1210186 | [C][=C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16CCN3CC1.c15ccccc1.C=CC4.N245.C26=O.C3(C)=O |
CCOC1CCN(C(=O)c2cc(C)nc(C)c2)C2CCOC12 | 1513931 | [C][C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][C][C][O][C][Ring2][Ring1][Ring1][Ring1][Branch1] | C15CCN3C2CCOC12.c16cc(C)nc(C)c1.C36=O.CC4.O45 |
O=C(CN1CCN(c2ccccc2F)C1=O)NCc1ccco1 | 1660699 | [O][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | N15CCN7C1=O.c17ccccc1F.c16ccco1.O=C3C5.N34.C46 |
Cc1cc(NCC(O)COc2ccccc2)n2nc(C)c(C)c2n1 | 1032743 | [C][C][C][=C][Branch1][P][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][#Branch1] | Cc1cc6n2nc(C)c(C)c2n1.c14ccccc1.C5C(O)C3.N56.O34 |
Cc1ccccc1C(=O)NCCCNC(=O)c1cnccn1 | 103718 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] | Cc1ccccc17.c16cnccn1.C4CC5.C27=O.C36=O.N24.N35 |
Cc1cccc(Cc2cnc(NC(=O)CN3CCOC(C)C3)s2)c1 | 354729 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][=C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1][S][Ring1][S][=C][Ring2][Ring1][#Branch1] | Cc1cccc8c1.N15CCOC(C)C1.c17cnc6s1.C4(=O)C5.C78.N46 |
Cc1ccc(CN(C)C(=O)Cn2c(=O)oc3cccnc32)o1 | 1280277 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][O][Ring2][Ring1][Branch1] | n16c(=O)oc2cccnc21.Cc1ccc7o1.C4(=O)C6.N45C.C57 |
Cc1ccc(S(=O)(=O)NC2CCCc3occc32)cc1C | 247831 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc(S4(=O)=O)cc1C.N4C1CCCc2occc21 |
COc1ccccc1CN1C(=O)CNC(=O)c2ccccc21 | 127253 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | C4N1C(=O)CNC(=O)c2ccccc21.c13ccccc14.CO3 |
c1ccc(NCC2OCc3ccccc3CO2)cc1 | 13060 | [C][=C][C][=C][Branch2][Ring1][C][N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][O][C][=C][Ring2][Ring1][Ring1] | C16OCc2ccccc2CO1.c1ccc5cc1.N45.C46 |
CCCCOc1c(Cl)cc(C(N)=O)cc1OCC | 566459 | [C][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][O][C][C] | c14c5cc6cc1Cl.CCCC2.C6(N)=O.O24.O35.C3C |
CCN(C1CCN(C(=O)NCCC(C)C)CC1)S(C)(=O)=O | 906322 | [C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][C][Ring1][=C][S][Branch1][C][C][=Branch1][C][=O][=O] | C17CCN2CC1.C5CC(C)C.S6(C)(=O)=O.N467.C23=O.CC4.N35 |
Cc1ccccc1C1CN(C(=O)NCCCn2cccn2)C(C)CO1 | 1213766 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][C][C][O][Ring2][Ring1][C] | C17CN3C(C)CO1.Cc1ccccc17.n16cccn1.C5CC6.C34=O.N45 |
CNC(=O)c1ccc(COc2cccc3c2OC(C)(C)C3)cc1 | 156392 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c16cccc2c1OC(C)(C)C2.c17ccc8cc1.C47=O.CN4.C58.O56 |
COc1cc(C(=O)NC2CCC(O)CC2)cc(Cl)c1OC | 457962 | [C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][Branch1][C][Cl][=C][Ring1][P][O][C] | c14cc7cc(Cl)c15.C16CCC(O)CC1.C37=O.CO4.N36.O5C |
CCOc1ccccc1CNc1cccc(OC)n1 | 1262990 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2] | c14ccccc17.c16cccc3n1.CC2.O24.C57.N56.O3C |
O=C(CSc1nnc(-c2ccncc2)o1)NCC1CCCCC1 | 1568350 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][C][C][C][C][C][C][Ring1][=Branch1] | c17nnc8o1.c18ccncc1.C16CCCCC1.O=C3C5.S57.N34.C46 |
COc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1F | 1075120 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=C][Ring1][P][F] | c15ccc6cc1F.N13CCN4CC1.C36=O.C4(C)=O.CO5 |
Cc1ccc(NC(=O)CSc2nncn2C(C)C)c(Cl)c1 | 114810 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2] | Cc1ccc5c(Cl)c1.c17nncn16.C3(=O)C4.C6(C)C.N35.S47 |
COC(=O)C(c1ccccc1F)N1CCn2c(nn(C)c2=O)C1 | 1395674 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O] | N14CCn2c(nn(C)c2=O)C1.c15ccccc1F.C3(=O)C45.CO3 |
CCn1cc(S(=O)(=O)N(CC2CC2)C(C)C)c(N)n1 | 1648005 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][C][Branch1][C][N][=N][Ring1][P] | n16cc(S5(=O)=O)c(N)n1.N345.C17CC1.C4(C)C.CC6.C37 |
CN(C)C(=O)CNC(=O)Cc1ccc(OC(F)F)cc1 | 368068 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c16ccc4cc1.C2(=O)C5.C3(=O)C6.O4C(F)F.CN2C.N35 |
CC1CN(C(=O)Nc2cccc(S(C)(=O)=O)c2)C1c1ccccc1 | 1545436 | [C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc(S(C)(=O)=O)c1.CC1CN3C16.c16ccccc1.C34=O.N45 |
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