SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(NCCSc1ccccc1)C1CC(=O)N(c2ccccc2)C1 | 1448855 | [O][=C][Branch1][=N][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | C16CC(=O)N7C1.c18ccccc1.c17ccccc1.O=C36.C4C5.N34.S58 |
CCOc1ccc(OC(=O)c2sc(C)nc2C)cc1 | 944082 | [C][C][O][C][=C][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][=C][Ring1][S] | c15ccc6cc1.c17sc(C)nc1C.C37=O.CC4.O45.O36 |
O=C(CCn1cncn1)N1CCCC(c2nc3ccccc3s2)C1 | 365501 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C] | c16nc2ccccc2s1.N14CCCC6C1.O=C4CC5.n15cncn1 |
COc1ccc(C(=O)CNC(=O)C(C)C)cc1OC | 513163 | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][#C][O][C] | c13ccc6cc14.C2(=O)C(C)C.C6(=O)C5.CO3.N25.O4C |
COC(=O)c1occc1CN(C)c1ccc(F)c(F)c1 | 1934090 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.c15occc16.C25=O.N34C.CO2.C36 |
Cc1ccc(N2CCN(C(=O)COc3ccccc3C)CC2=O)cc1 | 1722344 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2] | N17CCN4CC1=O.Cc1ccc7cc1.c16ccccc1C.C4(=O)C5.O56 |
O=C(CSc1ccccc1)N1CCC(O)CC1 | 1635473 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | N12CCC(O)CC1.c14ccccc1.O=C2C3.S34 |
Cc1cc(C(C)NC(=O)Cc2ccsc2)c(C)o1 | 1835532 | [C][C][=C][C][Branch2][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][=C][Branch1][C][C][O][Ring1][P] | Cc1cc5c(C)o1.c16ccsc1.C3(=O)C6.C45C.N34 |
COCc1ccccc1CNC(=O)N1CCc2cc(F)ccc2C1 | 1920973 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N14CCc2cc(F)ccc2C1.c17ccccc18.C34=O.CO5.C57.C68.N36 |
O=C(COc1ccccc1)Nc1cccc(C(=O)N2CCOCC2)c1 | 222439 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C] | c17cccc8c1.c16ccccc1.N14CCOCC1.O=C3C5.C48=O.O56.N37 |
CCc1nc2ccccc2c2nn(CC(=O)NC3CCCC3)c(=O)n12 | 307726 | [C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][Ring1][#C] | c17nc2ccccc2c2nn6c(=O)n12.C15CCCC1.C6C4=O.CC7.N45 |
O=C(Nc1cccs1)N(CC(F)(F)F)C1CCOCC1 | 1082185 | [O][=C][Branch1][=Branch2][N][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][O][C][C][Ring1][=Branch1] | C16CCOCC1.c15cccs1.C4C(F)(F)F.O=C23.N346.N25 |
Cc1[nH]ncc1CCCNC(=O)c1cc(Cl)c[nH]1 | 717750 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | Cc1[nH]ncc15.c14cc(Cl)c[nH]1.C5CC3.C24=O.N23 |
Cn1c(=O)c2c(ncn2CC(=O)n2nnc3ccccc32)n(C)c1=O | 118556 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)c2c(ncn24)n(C)c1=O.C4C(=O)n1nnc2ccccc21 |
Cc1cc(C)cc(N2CCN(Cc3ccc4ncccc4c3)CC2=O)c1 | 1871386 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][O][N][C][C][N][Branch1][S][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring1][P][=O][=C][Ring2][Ring1][=Branch2] | c16ccc2ncccc2c1.Cc1cc7cc(C)c1.N17CCN5CC1=O.C56 |
COC(=O)C1CN(Cc2ccccn2)CC(C)O1 | 1332771 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring1][=C] | C15CN4CC(C)O1.c16ccccn1.C35=O.CO3.C46 |
CC(=O)c1c[nH]c(C(=O)NC2CCN(c3ccccc3)C2)c1 | 948047 | [C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring1][Ring1] | c18c[nH]c7c1.C16CCN5C1.c15ccccc1.CC8=O.C47=O.N46 |
CCCCN(CC)C(=O)c1cc2c(C)nn(C)c2nc1N | 1141394 | [C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][N][=C][Ring1][O][N] | c16cc2c(C)nn(C)c2nc1N.CCCC4.N345.C36=O.C5C |
COCCCC1CCCN(C(=O)Cc2cccc(OC)c2)C1 | 1284040 | [C][O][C][C][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][P] | C16CCCN3C1.c17cccc5c1.C4CC6.C3(=O)C7.CO4.O5C |
O=C(c1cccc(F)c1)N1Cc2nc(C(=O)N3CCCC3)oc2C1 | 1497319 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][N][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][O][C][=Ring1][N][C][Ring1][#C] | N14Cc2nc6oc2C1.c17cccc(F)c1.N15CCCC1.O=C47.C56=O |
Cc1n[nH]c(C2CN(CC(=O)N3CCCc4ccccc43)CCO2)n1 | 1105639 | [C][C][=N][NH1][C][Branch2][Ring1][S][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2] | N15CCCc2ccccc21.C17CN6CCO1.Cc1n[nH]c7n1.C6C5=O |
N#Cc1cc(Cl)ccc1NC1(CO)CCCC1 | 735938 | [N][#C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1] | N#Cc1cc(Cl)ccc13.C124CCCC1.N23.C4O |
Cc1noc(C2CCCN(Cc3ccc(-n4ccnc4)cc3)C2)n1 | 939572 | [C][C][=N][O][C][Branch2][Ring1][#C][C][C][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | C18CCCN5C1.c16ccc7cc1.Cc1noc8n1.n17ccnc1.C56 |
CC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCCCC1 | 551243 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c15ccc(Cl)cc1Cl.N13CCCCC1.CC4C3=O.C25=O.N24 |
O=C(c1cc(C2CC2)on1)N1CCCN(c2ccc(F)cc2)CC1 | 1240003 | [O][=C][Branch1][#C][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2][N][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C] | N13CCCN4CC1.c14ccc(F)cc1.c15cc6on1.O=C35.C16CC1 |
CC(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(N)=O | 207377 | [C][C][Branch2][Ring1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Branch1][C][N][=O] | S3(=O)(=O)c1ccc(Cl)c4c1.CC2C(N)=O.C4(F)(F)F.N23 |
CCn1c2ccccc2c2cc(NC(=O)CCc3nc[nH]n3)ccc21 | 1217361 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][N][=C][NH1][N][=Ring1][Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][#Branch1] | n16c2ccccc2c2cc5ccc21.C4(=O)CC7.c17nc[nH]n1.CC6.N45 |
CC(C)NC(=O)CNc1cc(-c2ccccc2)nc2ccnn12 | 1036831 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=N][N][Ring1][#C][Ring1][Branch1] | c16cc7nc2ccnn12.c17ccccc1.C3(=O)C5.CC4C.N34.N56 |
CCOc1ccc(C(=O)Nc2ccc(OC)cc2OC)nn1 | 835773 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][N][=N][Ring2][Ring1][Ring1] | c18ccc6cc17.c15ccc9nn1.C39=O.CC4.O45.N38.O6C.O7C |
Cc1noc(C)c1CSc1nnc(-c2cccs2)n1C1CC1 | 113383 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][Ring1][Ring1] | Cc1noc(C)c14.c16nnc7n15.c17cccs1.C15CC1.C34.S36 |
CCc1nsc(N2CCN(Cc3ccn(C)c3)CC2)n1 | 1446454 | [C][C][C][=N][S][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][C] | N15CCN4CC1.c16nsc5n1.c17ccn(C)c1.CC6.C47 |
Cc1cc(C)nc(SCC(=O)NC(C)C(C)N2CCOCC2)n1 | 957631 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)nc7n1.N15CCOCC1.C4(C)C5C.C6C3=O.S67.N34 |
CN(CC(=O)Nc1cccc(F)c1F)S(C)(=O)=O | 684586 | [C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cccc(F)c1F.C3C2=O.S4(C)(=O)=O.CN34.N25 |
NC(=O)C1CCN(C(=O)CCC2CCCCC2)CC1 | 446954 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][S] | C14CCN3CC1.C15CCCCC1.C3(=O)CC5.NC4=O |
CCOc1ccccc1CNC(=O)Cn1ncn2cccc2c1=O | 142435 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][N][=C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][=O] | n17ncn2cccc2c1=O.c15ccccc18.C3(=O)C7.CC4.O45.C68.N36 |
CCn1nc2c(cc1=O)CN(C(C(N)=O)c1ccc(F)cc1)CC2 | 1021954 | [C][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | n14nc2c(cc1=O)CN3CC2.c15ccc(F)cc1.C35C(N)=O.CC4 |
COC(=O)c1cccc(NC(=O)NC(C)c2ccncc2)c1 | 1055397 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c18cccc7c1.c19ccncc1.C38=O.C45=O.C69C.CO3.N47.N56 |
COc1ccc(CNCC2(c3ccc(F)cc3F)CC2)cc1OC | 1383999 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc9cc15.c1%10ccc(F)cc1F.C18%10CC1.CO4.C69.N67.C78.O5C |
CC(C)c1nnc(SCC(=O)Nc2ccccc2Cl)o1 | 124380 | [C][C][Branch1][C][C][C][=N][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][P] | c15ccccc1Cl.c16nnc7o1.C4C3=O.CC6C.S47.N35 |
O=C(NC1(c2noc(C(F)(F)F)n2)CCCCCC1)c1ccoc1 | 638669 | [O][=C][Branch2][Ring1][#C][N][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][C][C][C][C][C][Ring1][S][C][C][=C][O][C][=Ring1][Branch1] | C147CCCCCC1.c17noc6n1.c15ccoc1.C6(F)(F)F.O=C35.N34 |
CC(=O)Nc1ccc(C(=O)N(C)CCOc2cc(C)cc(C)c2)cc1 | 208483 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c16cc(C)cc(C)c1.c18ccc9cc1.CC3=O.C49=O.N47C.C7C5.N38.O56 |
CCc1cnc(C(C)NC(=O)c2cnn(-c3ccncc3)c2C)s1 | 1395049 | [C][C][C][=C][N][=C][Branch2][Ring1][N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][O][C][S][Ring2][Ring1][=Branch1] | c16cnn9c1C.c17cnc8s1.c19ccncc1.C58C.C46=O.CC7.N45 |
COCC(C)N1CCN(C(=O)Nc2ccccc2)CC1 | 955299 | [C][O][C][C][Branch1][C][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | N16CCN3CC1.c17ccccc1.C5C6C.C34=O.CO5.N47 |
Cc1ccc(C(C)NC(=O)NCCCCN2CCOCC2)cc1 | 1721518 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.N17CCOCC1.C6CCC7.C58C.C34=O.N35.N46 |
CCc1ccccc1N1CC(C(=O)Nc2c(C)cccc2C)CC1=O | 1850003 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring1][S][=O] | c14c(C)cccc1C.c16ccccc17.N17CC5CC1=O.C35=O.CC6.N34 |
Cc1ccc(S(=O)(=O)N2CCCC(Cn3cncn3)C2)cc1C | 1485204 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc(S4(=O)=O)cc1C.N14CCCC6C1.n15cncn1.C56 |
CCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCCC3=O)cc1 | 406626 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][Branch1] | c16cc2c([nH]c1=O)CCCC2=O.c17ccc5cc1.C46=O.CC7.N45 |
CSc1ncn(CC(=O)NCc2ccc(C)cc2)c(=O)c1C#N | 1055560 | [C][S][C][N][=C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring1][C][#N] | c17ncn5c(=O)c1C#N.c16ccc(C)cc1.C5C3=O.CS7.N34.C46 |
CC(=O)NC1CCCN(C(=O)CCn2ncc(=O)c3ccccc32)C1 | 1224961 | [C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][Branch1] | n17ncc(=O)c2ccccc21.C16CCCN5C1.C5(=O)CC7.CC4=O.N46 |
CNc1snc(C)c1C(=O)N1CCCC(NS(C)(=O)=O)C1 | 1477717 | [C][N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O] | c14snc(C)c16.N12CCCC5C1.S3(C)(=O)=O.C26=O.CN4.N35 |
Cc1cc(=O)n2nc(CN3CCCc4cc(F)ccc43)sc2n1 | 389519 | [C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch2][Ring1][Ring1][C][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O][S][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | Cc1cc(=O)n2nc6sc2n1.N15CCCc2cc(F)ccc21.C56 |
N#Cc1ccccc1NC(=O)CCCn1ccccc1=O | 316710 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O] | N#Cc1ccccc13.n14ccccc1=O.C2(=O)CCC4.N23 |
Cc1nn(C)c(C)c1C1CCCN1C(=O)CCc1cccs1 | 990800 | [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][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1nn(C)c(C)c14.C14CCCN12.C2(=O)CC3.c13cccs1 |
CCc1nc(-c2ccc(C(=O)NCc3csc(=O)[nH]3)cc2)n[nH]1 | 1333113 | [C][C][C][=N][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][Ring1][S][=N][NH1][Ring2][Ring1][Branch1] | c19ccc6cc1.c17nc9n[nH]1.c18csc(=O)[nH]1.C46=O.CC7.N45.C58 |
O=C(NCc1ccc(NC(=O)c2cccs2)cc1)c1cccs1 | 1594858 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][C][=C][C][=C][S][Ring1][Branch1] | c19ccc6cc1.c18cccs1.c17cccs1.O=C37.C48=O.N35.C59.N46 |
CCOC(=O)c1cc(CC)cnc1C(=O)OCC | 330183 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][C][=C][N][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C] | c17cc8cnc16.C27=O.C36=O.CC4.O24.C8C.O35.C5C |
CN(Cc1cscn1)S(=O)(=O)c1ccc(F)cc1N | 577728 | [C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N] | S3(=O)(=O)c1ccc(F)cc1N.c14cscn1.CN23.C24 |
CCC(Sc1nccn1C)C(=O)c1ccccc1 | 489159 | [C][C][C][Branch1][#Branch2][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC2C3=O.c14nccn1C.c13ccccc1.S24 |
COC(C)(C)C(=O)N1CCOC(c2noc(-c3ccccc3)n2)C1 | 1486153 | [C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Ring1][P] | N14CCOC6C1.C5(C)(C)C4=O.c16noc7n1.c17ccccc1.CO5 |
COCC(NC(=O)Cc1cc2c(ccc3ccccc32)o1)C(N)=O | 1325432 | [C][O][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][Ring1][=N][C][Branch1][C][N][=O] | c17cc2c(ccc3ccccc32)o1.C5C6C(N)=O.C4(=O)C7.CO5.N46 |
COCCCNC(=O)NC(c1ccc(Cl)cc1)C1CC1 | 199253 | [C][O][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c18ccc(Cl)cc1.C4CC5.C23=O.C678.C17CC1.CO4.N25.N36 |
CC(CC(=O)NC1(CCO)CCC1)c1ccc(F)cc1 | 1482213 | [C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.CC5CC2=O.C134CCC1.C4CO.N23 |
Cc1cc(C(=O)Nc2nc3ccc(SC(F)F)cc3s2)on1 | 375684 | [C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][S][Ring1][=N][O][N][=Ring2][Ring1][Branch1] | c15nc2ccc7cc2s1.Cc1cc6on1.S7C(F)F.C46=O.N45 |
O=C(Nc1cn[nH]c1)Nc1ccc(F)c(Cl)c1 | 1834039 | [O][=C][Branch1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.c14cn[nH]c1.O=C23.N24.N35 |
Cc1ccc(CC(=O)NC(C)c2ccc(C)c(F)c2)cn1 | 1306929 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring2] | c16ccc(C)c(F)c1.Cc1ccc5cn1.C5C3=O.C46C.N34 |
Cc1cc(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)ccc1C(N)=O | 955037 | [C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][N][=O] | Cc1cc7ccc18.C3(=O)C6(C)C.C5(C)(C)C.C24=O.C8(N)=O.N37.N46.O25 |
O=C(NCCc1c[nH]c2cc(F)ccc12)c1ccc2cc[nH]c2c1 | 722790 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16c[nH]c2cc(F)ccc12.c15ccc2cc[nH]c2c1.O=C35.C4C6.N34 |
Cc1cc(CN2CCN(C(=O)NCCOc3ccccc3)CC2)no1 | 1832050 | [C][C][=C][C][Branch2][Ring1][=N][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=N][O][Ring2][Ring1][Branch2] | N18CCN4CC1.Cc1cc%10no1.c17ccccc1.C45=O.C9C6.C8%10.N59.O67 |
COC(=O)NCc1ccc(NCc2csc(C3CCCC3)n2)cc1 | 1289631 | [C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][=C][S][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c1%10ccc8cc1.c19csc%11n1.C1%11CCCC1.C45=O.CO4.N56.C6%10.N78.C79 |
Cc1cc(C(=O)N(C)Cc2cccs2)c(C)n1Cc1ccccc1 | 417672 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Branch1][C][C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc5c(C)n16.c18ccccc1.c17cccs1.C35=O.N34C.C47.C68 |
COC(=O)c1sc2cccc(F)c2c1CNC(C)=O | 992879 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][N][C][Branch1][C][C][=O] | c16sc2cccc(F)c2c17.C36=O.C4(C)=O.CO3.C57.N45 |
Cc1cc(NC(=O)C2CC(=O)c3ccccc32)n[nH]1 | 508169 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][NH1][Ring2][Ring1][C] | C4(=O)C1CC(=O)c2ccccc21.Cc1cc5n[nH]1.N45 |
O=C(c1ccc(=O)n(-c2ccc(F)cc2)c1)N1CC2CCC1C2 | 1237389 | [O][=C][Branch2][Ring1][=Branch2][C][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | c14ccc(=O)n5c1.c15ccc(F)cc1.N13CC2CCC1C2.O=C34 |
Cc1cnc(NC(=O)CC2(n3cccc3)CCCCC2)s1 | 1924176 | [C][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][C][C][C][Ring1][O][S][Ring2][Ring1][Ring2] | C167CCCCC1.Cc1cnc5s1.n17cccc1.C4(=O)C6.N45 |
COc1ccc(CCC(=O)N2CCC(O)(C(F)(F)F)CC2)cc1 | 1368082 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | N13CCC5(O)CC1.c14ccc6cc1.C6CC3=O.C5(F)(F)F.CO4 |
COc1cnc(C2(O)CCN(C(=O)c3ccco3)CC2)c(OC)n1 | 1025255 | [C][O][C][=C][N][=C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=C][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][=Branch1] | c15cnc8c6n1.C18(O)CCN4CC1.c17ccco1.C47=O.CO5.O6C |
CCNc1nc(-c2cnn(-c3ccccc3C)c2C)cs1 | 1249023 | [C][C][N][C][=N][C][Branch2][Ring1][Ring2][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Ring1][N][C][=C][S][Ring2][Ring1][C] | c17cnn6c1C.c16ccccc1C.c15nc7cs1.CC4.N45 |
C#CCN1CCN(C(=O)NC2CC(=O)N(C(C)(C)C)C2)CC1 | 1365022 | [C][#C][C][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | N15CCN3CC1.C16CC(=O)N7C1.C7(C)(C)C.C#CC5.C34=O.N46 |
Cc1ccc(-n2cnnn2)cc1NC(=O)N1CCc2ccccc2C1 | 534861 | [C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N14CCc2ccccc2C1.Cc1ccc6cc15.n16cnnn1.C34=O.N35 |
CC(C)(CNC(=O)NCCCN1CCOCC1)c1ccncc1 | 1425768 | [C][C][Branch1][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | N16CCOCC1.c17ccncc1.CC7(C)C4.C5CC6.C23=O.N24.N35 |
CCc1sc(C(=O)Nc2cnn(CC(=O)NC3CC3)c2)cc1C | 802443 | [C][C][C][S][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=Ring1][N][=C][C][=Ring2][Ring1][Ring2][C] | c1%10sc8cc1C.c16cnn9c1.C9C5=O.C48=O.C17CC1.CC%10.N46.N57 |
O=C(COC(=O)c1cccc(Cl)c1Cl)NCC(F)(F)F | 72296 | [O][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][C][C][Branch1][C][F][Branch1][C][F][F] | c16cccc(Cl)c1Cl.C5C(F)(F)F.O=C3C4.C26=O.O24.N35 |
CC1CN(C(=O)c2cccc(-n3cnnn3)c2)CC(C)O1 | 360795 | [C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | CC1CN4CC(C)O1.c15cccc6c1.n16cnnn1.C45=O |
CCOc1ccc(NS(=O)(=O)c2cccc(OC)c2)cc1 | 30718 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | S6(=O)(=O)c1cccc5c1.c14ccc7cc1.CC3.O34.N67.O5C |
CN(C)C(=O)COc1cccc(NC(=O)C2(C)CC2(Cl)Cl)c1 | 620188 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl][=C][Ring1][#C] | c16cccc7c1.C18(C)CC1(Cl)Cl.C3(=O)C5.CN3C.C48=O.O56.N47 |
COc1ccccc1OCCNC(=O)Cc1c(C)noc1C | 1779786 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c14ccccc15.c17c(C)noc1C.C2(=O)C7.C3C6.CO4.O35.N26 |
Cc1oc2ncnc(OCC(=O)NC3CC3)c2c1C | 1634075 | [C][C][O][C][=N][C][=N][C][Branch1][=N][O][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=C][C][=Ring1][P][C] | Cc1oc2ncnc6c2c1C.C5C4=O.C17CC1.O56.N47 |
Cc1cc(C)nc(Nc2nc(C(=O)NC(C)C)cs2)n1 | 776938 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch1][N][C][=N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][S][Ring1][O][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc5n1.c16nc7cs1.C37=O.C4(C)C.N56.N34 |
CC(C)NC(=O)c1ccccc1NC(=O)CN(C)c1ccc(F)cc1 | 737880 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccccc16.c17ccc(F)cc1.C3(=O)C5.CC4C.C28=O.N57C.N24.N36 |
COC(=O)c1c[nH]c(-c2cccnc2)c1C(=O)OC | 122578 | [C][O][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][O][C][=Branch1][C][=O][O][C] | c15c[nH]c7c16.c17cccnc1.C35=O.C46=O.CO3.O4C |
Cc1nn(C)c(C)c1C(C)NS(=O)(=O)c1ccccc1 | 686441 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S3(=O)(=O)c1ccccc1.Cc1nn(C)c(C)c14.C24C.N23 |
Cc1nnc(SCC(=O)NC(C)c2cccc3ccccc23)s1 | 175443 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring2][Ring1][=Branch1] | c17cccc2ccccc12.Cc1nnc8s1.C6C4=O.C57C.S68.N45 |
CC1CCCC(CNC(=O)c2cc(-c3ccncc3)on2)C1 | 1759240 | [C][C][C][C][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][Ring2][Ring1][Branch1] | CC1CCCC7C1.c16cc8on1.c18ccncc1.C46=O.C57.N45 |
CC(=O)Nc1nc(C(=O)OCCCc2cccc(C)n2)cs1 | 1196053 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=C][S][Ring2][Ring1][C] | c18cccc(C)n1.c16nc7cs1.C5CC8.CC4=O.C37=O.N46.O35 |
O=C(NC(c1ccccc1)C1CCC1)C1CCCN(C(=O)C2CC2)C1 | 1356529 | [O][=C][Branch2][Ring1][Ring1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O] | C16CCCN4C1.c19ccccc1.C18CCC1.O=C36.C589.C47=O.C17CC1.N35 |
O=C(CCc1nc(-c2ccncc2)no1)Nc1cccc2ccccc12 | 262141 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2ccccc12.c15nc6no1.c16ccncc1.O=C3CC5.N34 |
C#CCOC(=O)C1CCN(C(=O)COc2ccccc2)CC1 | 1877068 | [C][#C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | C18CCN4CC1.c17ccccc1.C4(=O)C6.C#CC5.C38=O.O35.O67 |
Cc1ccc(N(C)C(=O)Cn2c(=O)n(C)c3ccccc32)c(C)c1 | 764803 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | n16c(=O)n(C)c2ccccc21.Cc1ccc5c(C)c1.C4(=O)C6.N45C |
Cc1nn(C)c2ncc(NC(=O)c3ccc(O)c(Cl)c3)cc12 | 247693 | [C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1][Ring1][P] | Cc1nn(C)c2ncc5cc12.c16ccc(O)c(Cl)c1.C46=O.N45 |
O=C(OCC1CCCO1)c1ccccc1C(F)(F)F | 70063 | [O][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c14ccccc16.C15CCCO1.C6(F)(F)F.O=C24.O23.C35 |
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