SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(S(=O)(=O)N2CCCC2CO)c(C)c1 | 1795801 | [C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][Branch1][C][C][=C][Ring1][P] | c13ccc(S4(=O)=O)c(C)c1.N14CCCC15.CO3.C5O |
CC1CCCCN1C(=O)c1ccccc1-n1cnnn1 | 819082 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] | CC1CCCCN12.c13ccccc14.n14cnnn1.C23=O |
CCN(CC)c1ccc(CCC(=O)N2CC(C)OC(C)C2)cc1N | 421770 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][C][N] | c16ccc7cc1N.N13CC(C)OC(C)C1.C7CC3=O.N456.CC4.C5C |
C=CCNS(=O)(=O)c1cccc(C(=O)N2CC(C)CC(C)C2)c1 | 926762 | [C][=C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][S] | S5(=O)(=O)c1cccc6c1.N13CC(C)CC(C)C1.C=CC4.C36=O.N45 |
COc1ccc(F)cc1NC(=O)NCC(=O)Nc1c(C)cccc1C | 1424439 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c15ccc(F)cc17.c18c(C)cccc1C.C6C4=O.C23=O.CO5.N27.N36.N48 |
COC(=O)CCc1cc(Cl)c(OC)c(OC)c1OC | 1252796 | [C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C] | c16cc(Cl)c3c4c15.C2(=O)CC6.CO2.O3C.O4C.O5C |
CSc1c(C#N)c(=O)n2ccccc2c1C(C)=O | 453967 | [C][S][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=N][C][Branch1][C][C][=O] | c14c(C#N)c(=O)n2ccccc2c13.C3(C)=O.CS4 |
CCc1nc(CNc2ccc(C)cc2Br)no1 | 1288379 | [C][C][C][=N][C][Branch1][#C][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br][=N][O][Ring1][#C] | c14ccc(C)cc1Br.c15nc6no1.CC5.C36.N34 |
CC(C)(C)c1csc(CNC(=O)c2scnc2C2CC2)n1 | 1355365 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][P] | c16csc7n1.c15scnc18.CC6(C)C.C35=O.C18CC1.C47.N34 |
Cc1c(C(=O)N2CCC(CC(N)=O)CC2)cnn1C | 1657687 | [C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][=N][N][Ring1][P][C] | Cc1c4cnn1C.N13CCC5CC1.C5C(N)=O.C34=O |
Cc1cc(C)c(CNC(=O)C2CC(=O)N(C3CCCC3)C2)cn1 | 1917029 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][C][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)c7cn1.C16CC(=O)N8C1.C18CCCC1.C46=O.C57.N45 |
O=C(Nc1ccc(F)cc1)c1cn2cccnc2n1 | 1654690 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c15cn2cccnc2n1.c14ccc(F)cc1.O=C35.N34 |
Cc1ccc(C)c2nc(SCC(=O)N3CCCC3)c(C#N)cc12 | 26019 | [C][C][=C][C][=C][Branch1][C][C][C][=N][C][Branch1][=C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][=Branch1][Ring1][P] | Cc1ccc(C)c2nc6c(C#N)cc12.N14CCCC1.C5C4=O.S56 |
COCCCNC(=O)C1CN(S(=O)(=O)C2CC2)C1 | 964563 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][#Branch2] | S6(=O)(=O)C1CC1.C17CN6C1.C4CC5.C37=O.CO4.N35 |
Cn1nnnc1SCC(=O)NCc1ccco1 | 1763668 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | Cn1nnnc16.c15ccco1.C4C2=O.S46.N23.C35 |
COc1ccc(OCCOc2ccc3c(c2)OCO3)c(N)c1 | 427373 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][N][=C][Ring2][Ring1][Ring2] | c18ccc2c(c1)OCO2.c16ccc7c(N)c1.C4C5.CO6.O47.O58 |
CNC(=O)NCC(=O)NC(C)c1cccc(-n2cccn2)c1 | 1337538 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O] | c18cccc9c1.n19cccn1.C6C5=O.C34=O.C78C.CN3.N46.N57 |
COC(=O)C1=NC(c2ccc(Cl)c(Cl)c2)CC1 | 1261197 | [C][O][C][=Branch1][C][=O][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][=N] | C3(=O)C1=NC4CC1.c14ccc(Cl)c(Cl)c1.CO3 |
O=C(CNc1ccc(Cl)c(F)c1)N1CCc2sccc2C1 | 652471 | [O][=C][Branch1][P][C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N13CCc2sccc2C1.c15ccc(Cl)c(F)c1.O=C3C4.N45 |
CC1(C)C(NC(=O)CSc2nncs2)C2CCOC21 | 1183886 | [C][C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][Ring1][Branch1][C][C][C][O][C][Ring1][Branch1][Ring2][Ring1][C] | CC1(C)C5C2CCOC21.c16nncs1.C3(=O)C4.N35.S46 |
Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1NC(=O)C1CCCC1 | 1653347 | [C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | Cc1ccc(S4(=O)=O)cc15.C16CCCC1.N34C.C3(C)C.C26=O.N25 |
CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(C)cccc2C)c1 | 77125 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c18c(C)cccc1C.c17cccc9c1.C6C5=O.CC4=O.C39=O.N47.O36.N58 |
CCOC(=O)CCN1CC(C)Oc2cccc(N)c21 | 1068260 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][Ring1][N] | N15CC(C)Oc2cccc(N)c21.C3(=O)CC5.CC4.O34 |
Cc1cccc(Nc2nccc(-n3ccc(C)n3)n2)c1 | 872620 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][C][Branch1][O][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][=N][Ring1][N][=C][Ring2][Ring1][Ring1] | Cc1cccc5c1.c14nccc6n1.n16ccc(C)n1.N45 |
CCn1ccnc1CNC(=O)c1cc(COc2ccccc2F)[nH]n1 | 217760 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][NH1][N][=Ring1][=C] | c15ccccc1F.n18ccnc19.c17cc%10[nH]n1.C37=O.CC8.C69.N36.C4%10.O45 |
O=C(c1cccc(F)c1F)N1CCCC1c1ccncc1 | 745902 | [O][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13cccc(F)c1F.N12CCCC14.c14ccncc1.O=C23 |
CCOCC1CCN(C(=O)Nc2cc(C)cc(C)n2)C1 | 1933160 | [C][C][O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][Ring1][S] | c17cc(C)cc(C)n1.C18CCN3C1.C34=O.CC5.O56.C68.N47 |
COC(=O)CN(C(=O)c1cnc(-c2ccccc2)s1)C(C)C | 1564077 | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][Branch1][C][C][C] | c17cnc8s1.c18ccccc1.C3(=O)C5.N456.C47=O.C6(C)C.CO3 |
COC(=O)c1c(C)[nH]c(C(=O)NCCc2ccccc2OC)c1C | 1613859 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][Ring1][C] | c18c(C)[nH]c7c1C.c19ccccc15.C38=O.C47=O.C6C9.CO3.N46.O5C |
CN(CCc1ccccc1)Cc1nc2c(cnn2C)c(=O)[nH]1 | 733504 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][NH1][Ring1][O] | c15nc2c(cnn2C)c(=O)[nH]1.c16ccccc1.CN34.C3C6.C45 |
CCCC1CN(Cc2c(C)nn(C)c2OC)CCO1 | 1444485 | [C][C][C][C][C][N][Branch1][P][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][O][C][C][C][O][Ring1][S] | c16c(C)nn(C)c13.C15CN4CCO1.CCC5.C46.O3C |
CCNc1ncc(C(=O)N(C)C2CC2)cc1Cl | 722618 | [C][C][N][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][Cl] | c15ncc7cc1Cl.C37=O.N36C.C16CC1.CC4.N45 |
COCCn1cnnc1CN(C)C(=O)c1cn2cc(C)ccc2n1 | 1410423 | [C][O][C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] | c16cn2cc(C)ccc2n1.n17cnnc18.C4C7.N35C.C36=O.CO4.C58 |
COc1ccc(CN(C)C(=O)C(C)N2CCOCC2)cc1OC | 1199826 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc8cc15.N17CCOCC1.C3(=O)C7C.N36C.CO4.C68.O5C |
CC(C)CCNC(=O)CSc1nnc(-c2ccccc2F)n1C | 132863 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][N][C] | c16nnc7n1C.c17ccccc1F.CC(C)CC4.C3(=O)C5.N34.S56 |
Cc1noc(C)c1CCNC(=O)c1cccc(OCC(F)F)n1 | 1353424 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | Cc1noc(C)c17.c16cccc4n1.C3C(F)F.C7C5.C26=O.N25.O34 |
COc1c(C)cnc(CSc2ccccc2N)c1C | 316255 | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][C] | c13c(C)cnc5c1C.c16ccccc1N.CO3.C45.S46 |
CC(NC(=O)CCC(=O)c1ccc(F)cc1)c1ccncc1 | 1935311 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | C2(=O)CCC4=O.c14ccc(F)cc1.c15ccncc1.CC35.N23 |
CC(C)CC(C)OCC(=O)Nc1ccc(C#N)cc1 | 316853 | [C][C][Branch1][C][C][C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c15ccc(C#N)cc1.CC(C)CC3C.C4C2=O.O34.N25 |
CN(CCC#N)C(=O)Nc1ccc(-c2nnnn2C2CC2)cc1 | 1284232 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=C] | c16ccc8cc1.c18nnnn17.C5CC#N.CN35.C34=O.C17CC1.N46 |
CC(C)NC(=O)Cn1c(=O)n(C)c(=O)c2sccc21 | 135148 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][N] | n15c(=O)n(C)c(=O)c2sccc21.C3(=O)C5.CC4C.N34 |
Cc1cc(C)c(C(=O)OCCN(C)S(=O)(=O)N(C)C)c(=O)[nH]1 | 1747974 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1] | Cc1cc(C)c5c(=O)[nH]1.N4(C)S(=O)(=O)N(C)C.C25=O.C3C4.O23 |
O=C(Nc1cn[nH]c1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 | 1896381 | [O][=C][Branch1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][N][C][=C][C][=C][Ring1][Branch1] | c15cnn7c16.c17ccc(F)cc1.c14cn[nH]c1.n16cccc1.O=C35.N34 |
CCN(CC(F)(F)F)C(=O)c1cccc(CN2CCCC2=O)c1 | 991276 | [C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N] | c16cccc8c1.N17CCCC1=O.C5C(F)(F)F.N345.C36=O.CC4.C78 |
CC(Nc1cc(C(N)=O)c(F)cc1F)c1ccco1 | 1815116 | [C][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][F][C][=C][Ring1][#Branch2][F][C][=C][C][=C][O][Ring1][Branch1] | c13cc4c(F)cc1F.c15ccco1.CC25.C4(N)=O.N23 |
Cc1noc2nc(C(C)C)cc(C(=O)N(C)CC(C)C)c12 | 1552762 | [C][C][=N][O][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2][Ring1][P] | Cc1noc2nc6cc5c12.C4C(C)C.C6(C)C.C35=O.N34C |
CC(CNC(=O)c1cc(Cl)c[nH]1)N1CCOCC1 | 408852 | [C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c15cc(Cl)c[nH]1.N13CCOCC1.CC3C4.C25=O.N24 |
c1ccc2[nH]c(SCc3nnnn3C3CC3)nc2c1 | 409181 | [C][=C][C][=C][NH1][C][Branch1][#C][S][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c1ccc2[nH]c7nc2c1.c15nnnn16.C16CC1.S47.C45 |
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)OCCC(C)(C)C | 637264 | [C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][N][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][Branch1][C][C][C] | Cc1nc2c(C#N)cnn2c(C)c15.C4CC(C)(C)C.C5CC3=O.O34 |
CCc1noc(CC)c1CNC(=O)C(C)Oc1cccc(C#N)c1 | 1302522 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c14cccc(C#N)c1.c16noc7c18.C2(=O)C3C.CC6.C7C.C58.N25.O34 |
Cc1nonc1C(=O)NCc1ccccc1-n1ccnc1C | 913599 | [C][C][=N][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C] | c15ccccc16.Cc1nonc14.n16ccnc1C.C24=O.N23.C35 |
CC(=O)c1cccc(S(=O)(=O)Nc2cc(F)ccc2C)c1 | 155639 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c15cccc(S3(=O)=O)c1.c14cc(F)ccc1C.CC5=O.N34 |
CC1Cc2ccccc2N1C(=O)c1nnn(-c2ccc(Cl)cc2)n1 | 1081569 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][N] | CC1Cc2ccccc2N13.c15ccc(Cl)cc1.c14nnn5n1.C34=O |
Cc1nc2ccccc2nc1NCC1(O)CCOCC1 | 1712206 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1] | Cc1nc2ccccc2nc14.C15(O)CCOCC1.N34.C35 |
Cc1cc(C)cc(C(=O)c2cc(S(C)(=O)=O)co2)c1 | 1535060 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][O][Ring1][=Branch2][=C][Ring2][Ring1][C] | c13cc(S(C)(=O)=O)co1.Cc1cc4cc(C)c1.C34=O |
OC(CN1CCN(CC(F)F)CC1)c1ccccc1 | 794674 | [O][C][Branch2][Ring1][C][C][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N12CCN3CC1.c14ccccc1.OC4C2.C3C(F)F |
Cc1nnc(SCC=Cc2ccccc2)n1CC(N)=O | 940481 | [C][C][=N][N][=C][Branch1][=N][S][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][C][Branch1][C][N][=O] | Cc1nnc6n15.C=4c1ccccc1.C5C(N)=O.C3C=4.S36 |
CCC(C#N)CC(=O)N1CCN(Cc2ccccc2)CC1 | 1884251 | [C][C][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | CCC(C#N)CC3=O.N13CCN4CC1.c15ccccc1.C45 |
Cc1cc(CN2CCOC3C(OCc4ccccn4)CCC32)no1 | 1926426 | [C][C][=C][C][Branch2][Ring1][O][C][N][C][C][O][C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][=N][Ring1][P][=N][O][Ring2][Ring1][#Branch1] | N17CCOC2C6CCC21.Cc1cc8no1.c19ccccn1.C78.O56.C59 |
O=C(c1ccc(-c2ccccc2F)o1)N1CCCC1Cn1cccn1 | 955878 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N][N][C][C][C][C][Ring1][Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | c17ccccc1F.c14ccc7o1.N13CCCC16.n15cccn1.O=C34.C56 |
COC(=O)C1CCCC1NC(=O)Nc1ccc([S+](C)[O-])c(F)c1 | 1290897 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][Branch1][C][F][=C][Ring1][#Branch2] | c15ccc([S+](C)[O-])c(F)c1.C17CCCC16.C27=O.C34=O.CO2.N36.N45 |
CCOc1ccccc1NC(=O)COC(=O)c1ccoc1 | 285671 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] | c16ccccc17.c18ccoc1.C3(=O)C5.C28=O.CC4.O46.N37.O25 |
CCN(CC)C(=O)CCNC(=O)NC1CCC(O)CC1 | 659638 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | C18CCC(O)CC1.C2(=O)CC7.N256.C34=O.CC5.C6C.N37.N48 |
COC(=O)C1CCCn2nc(-c3ccccc3O)nc21 | 1255276 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=C][Ring1][N][Ring1][S] | C4(=O)C1CCCn2nc5nc21.c15ccccc1O.CO4 |
Cc1c(C(=O)Nc2cccc(C(=O)N(C)C)c2)sc2ccccc12 | 1810885 | [C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][S][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | Cc1c6sc2ccccc12.c15cccc7c1.C36=O.C47=O.N4(C)C.N35 |
O=C(CCNS(=O)(=O)c1ccccc1F)Nc1cccnc1 | 276983 | [O][=C][Branch2][Ring1][Ring2][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1F.c15cccnc1.O=C2CC3.N34.N25 |
Cc1cc(NC(=O)CCOCc2ccccc2)n(C)n1 | 664526 | [C][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | Cc1cc6n(C)n1.c17ccccc1.C3(=O)CC4.N36.O45.C57 |
Cc1cc(C)n2ncc(C(=O)NCCc3nnc4n3CCC4)c2n1 | 1862607 | [C][C][C][=C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2ncc7c2n1.c18nnc2n1CCC2.C57=O.C6C8.N56 |
CN(Cc1ccccc1)C(=O)Nc1cccc(-c2nnnn2C)c1 | 533478 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring1][N] | c16cccc8c1.c17ccccc1.c18nnnn1C.CN35.C34=O.C57.N46 |
Cc1nn2c3c(cnc2c1-c1ccccc1)C(=O)CC(c1ccco1)C3 | 54854 | [C][C][=N][N][C][=C][Branch1][P][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][=Branch1] | Cc1nn2c3c(cnc2c15)C(=O)CC4C3.c15ccccc1.c14ccco1 |
CCn1cnnc1CNC(=O)c1cc(OC)c2c(c1)OCCO2 | 826475 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][C][O][Ring1][#Branch1] | c16cc4c2c(c1)OCCO2.n17cnnc18.C36=O.CC7.C58.N35.O4C |
Cc1ccc(N2CC(C(=O)Nc3cccc(C)n3)CC2=O)c(C)c1 | 205688 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][Ring1][#C][=O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7c(C)c1.N17CC6CC1=O.c15cccc(C)n1.C46=O.N45 |
Nc1cc(=O)[nH]c(SCC(=O)c2cccs2)n1 | 298727 | [N][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][=C][S][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][S] | Nc1cc(=O)[nH]c5n1.c14cccs1.C3C4=O.S35 |
Cc1noc(C)c1CCCNC(=O)Nc1ccc(F)cc1 | 1276950 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1noc(C)c16.c15ccc(F)cc1.C6CC4.C23=O.N24.N35 |
CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1ccco1 | 1608530 | [C][C][C][O][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c15cn9nc17.c19ccc(F)cc1.c18ccco1.CCC4.C37=O.O45.N36.C68 |
CN(C(=O)c1ccc(F)c(Br)c1)c1ccnn1C | 1075219 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][=C][C][=N][N][Ring1][Branch1][C] | c14ccc(F)c(Br)c1.c13ccnn1C.CN23.C24=O |
FC(F)(F)c1cccnc1CN1CCC(OC2CCCCC2)CC1 | 1744269 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N] | c17cccnc16.N15CCC3CC1.C14CCCCC1.FC7(F)F.C56.O34 |
CCC(CC)C(=O)N(C)C(C#N)c1ccc(F)cc1 | 705314 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CCC(CC)C2=O.c14ccc(F)cc1.C34C#N.N23C |
O=C(Nc1ccc2oc(C3CC3)nc2c1)c1scnc1C1CC1 | 1345129 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Ring1][Branch2][=C][Ring1][N][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c15ccc2oc7nc2c1.c16scnc18.O=C46.C17CC1.C18CC1.N45 |
COc1cc2cc(C(=O)N(C)CCC#N)[nH]c2cc1OC | 113176 | [C][O][C][=C][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][NH1][C][=Ring1][=N][C][=C][Ring1][P][O][C] | c14cc2cc7[nH]c2cc15.C6CC#N.C37=O.N36C.CO4.O5C |
COC(=O)NC(C(=O)OC)(c1c[nH]c2ccccc12)C(F)(F)F | 701420 | [C][O][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | C67(C4=O)C(F)(F)F.c17c[nH]c2ccccc12.C35=O.CO3.N56.O4C |
CCC(NC(=O)NC1CC1C)c1cc(F)ccc1F | 1160804 | [C][C][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c16cc(F)ccc1F.CCC46.C15CC1C.C23=O.N24.N35 |
COc1ccc(C(=O)C2CCCN2C(=O)c2ccccc2)cc1 | 714250 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c14ccc6cc1.C15CCCN13.c17ccccc1.C56=O.C37=O.CO4 |
CCOC(=O)C1=C(C)N(CC)C(=O)NC1c1ccc(OC)c(O)c1 | 1708189 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2] | C2(=O)C1=C(C)N5C(=O)NC16.c16ccc4c(O)c1.CC3.O23.C5C.O4C |
COC(=O)c1c(NC(=O)c2ccc(-n3cnnn3)cc2)c(C)nn1C | 1013724 | [C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][C][=N][N][Ring2][Ring1][Ring2][C] | c17c6c(C)nn1C.c18ccc9cc1.n19cnnn1.C47=O.C58=O.CO4.N56 |
O=C(NCCc1nnc2ccccn12)c1cnn(-c2ccccc2)n1 | 213490 | [O][=C][Branch1][P][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c16nnc2ccccn12.c15cnn7n1.c17ccccc1.O=C35.C4C6.N34 |
CCOc1c(Cl)cccc1NC(=O)NCc1nnc2ccccn12 | 748156 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c19nnc2ccccn12.c16c8cccc1Cl.C34=O.CC5.O56.N38.N47.C79 |
Cc1cc2nc(C)c(CCC(=O)NCc3ccc(F)cc3)c(C)n2n1 | 1602252 | [C][C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc2nc(C)c6c(C)n2n1.c17ccc(F)cc1.C6CC4=O.N45.C57 |
CC(Oc1ccccc1C#N)C(=O)NCCCC(N)=O | 578646 | [C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][=O] | c14ccccc1C#N.C5CCC(N)=O.CC3C2=O.O34.N25 |
CCn1nc(C(C)C)cc1C(=O)Nc1cnn(-c2ccccc2F)c1 | 1306622 | [C][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N] | n16nc7cc15.c18ccccc1F.c14cnn8c1.C7(C)C.C35=O.CC6.N34 |
CCc1c(C(=O)OC(C)c2ccccn2)cnn1-c1ccc(F)cc1 | 1052642 | [C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16c5cnn18.c18ccc(F)cc1.c17ccccn1.C35=O.C47C.CC6.O34 |
Cc1noc(C)c1CNc1ccc2ccccc2c1 | 1635376 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2ccccc2c1.Cc1noc(C)c15.C35.N34 |
Cc1nc(NC(=O)N2CCCN(c3ccc(F)cc3)CC2)nn1C | 643114 | [C][C][=N][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=N][N][Ring2][Ring1][=Branch1][C] | N15CCCN7CC1.Cc1nc6nn1C.c17ccc(F)cc1.C45=O.N46 |
CC(NS(=O)(=O)CCCCC#N)c1cc2ccccc2o1 | 926673 | [C][C][Branch1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][#N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | S4(=O)(=O)CCCCC#N.c15cc2ccccc2o1.CC35.N34 |
Cc1nc2cc(C(=O)n3ncc(C#N)c3N)ccc2n1-c1ccccc1 | 857709 | [C][C][=N][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=C][C][=C][Ring1][S][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2cc4ccc2n15.C4(=O)n1ncc(C#N)c1N.c15ccccc1 |
Cc1cc(CC(C)NC(=O)CCc2c(C)nn(C)c2C)[nH]n1 | 1240488 | [C][C][C][=C][Branch2][Ring1][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][NH1][N][=Ring2][Ring1][Branch1] | c16c(C)nn(C)c1C.Cc1cc5[nH]n1.C3(=O)CC6.C5C4C.N34 |
Cc1noc(CCCC(=O)N(C)Cc2ccccc2F)n1 | 622825 | [C][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][Ring2] | c16ccccc1F.Cc1noc5n1.C5CCC3=O.N34C.C46 |
Cc1ccc(-n2cccc2CC(=O)N2CCCCC2)cc1 | 868842 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.n15cccc14.N13CCCCC1.C4C3=O |
CC(=O)c1ccc(C(=O)N2CCN(C(=O)CO)CC2)cc1 | 1335001 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c15ccc6cc1.N13CCN4CC1.C4(=O)CO.CC5=O.C36=O |
O=C(NC1(c2ccccc2)CCC1)c1ccc(=O)[nH]c1 | 739721 | [O][=C][Branch2][Ring1][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | c15ccc(=O)[nH]c1.c16ccccc1.C146CCC1.O=C35.N34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.