SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(-c2c(C)sc(NC(=O)C3CCCO3)c2C#N)cc1 | 1788921 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=C][Branch1][C][C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=C][C][#N][C][=C][Ring2][Ring1][=Branch1] | c18c(C)sc6c1C#N.c15ccc8cc1.C17CCCO1.C47=O.CO5.N46 |
Cc1cc(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)no1 | 1866613 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][Ring1][O][=O][=N][O][Ring2][Ring1][=Branch1] | n16nc7ccc1=O.Cc1cc5no1.C4(=O)C6C.n17cccn1.N45 |
CCC(C)N(C)C(=O)CCCOc1ccc(F)cc1 | 1552953 | [C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.C2(=O)CCC3.CCC5C.N25C.O34 |
CC(C)c1nc2c(NC(=O)C3CCC3)cccn2n1 | 1681705 | [C][C][Branch1][C][C][C][N][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=C][C][=C][N][Ring1][=N][N][=Ring1][S] | c17nc2c5cccn2n1.C16CCC1.CC7C.C46=O.N45 |
O=C(NCc1cccnc1)c1cc2cc(Br)ccc2o1 | 98768 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c15cc2cc(Br)ccc2o1.c16cccnc1.O=C35.N34.C46 |
COc1cc(C)ccc1OCC(=O)Nc1ccc(C)cc1 | 78657 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14cc(C)ccc15.c16ccc(C)cc1.C3C2=O.CO4.O35.N26 |
CC(C)NC(=O)N1CCC(OCc2nc(-c3cccnc3)no2)CC1 | 1935867 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][Ring1] | N15CCC7CC1.c19nc%10no1.c1%10cccnc1.CC8C.C45=O.N48.O67.C69 |
CCCNC(=O)N1CCc2cc(S(=O)(=O)NCC)ccc21 | 863090 | [C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Ring1][N][Ring1][#C] | N14CCc2cc(S7(=O)=O)ccc21.CCC5.C34=O.N35.N67.C6C |
Cn1cc(C(C)(O)CNC(=O)NCc2csc3ccccc23)cn1 | 1103648 | [C][N][C][=C][Branch2][Ring1][=N][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch1] | c19csc2ccccc12.Cn1cc8cn1.C8(C)(O)C6.C45=O.N46.N57.C79 |
Cc1ccccc1-c1nnc(SC2CC(C)OC2=O)o1 | 679887 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][S][C][C][C][Branch1][C][C][O][C][Ring1][=Branch1][=O][O][Ring1][=N] | Cc1ccccc15.C14CC(C)OC1=O.c15nnc3o1.S34 |
COC(=O)c1ccc(N2CCN(C(=O)c3cccn3C)CC2)cc1 | 1713313 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c18ccc6cc1.N16CCN5CC1.c17cccn1C.C48=O.C57=O.CO4 |
CCc1cc2c(=O)n(NC(=O)c3cccs3)cnc2s1 | 147581 | [C][C][C][=C][C][C][=Branch1][C][=O][N][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=N][C][=Ring1][#C][S][Ring2][Ring1][C] | c15cc2c(=O)n(NC4=O)cnc2s1.c14cccs1.CC5 |
CCOC(=O)Cn1cc(C#N)c2cc(Br)ccc21 | 36036 | [C][C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][Ring1][C][#N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][N] | n15cc(C#N)c2cc(Br)ccc21.C3(=O)C5.CC4.O34 |
COc1ccnc(NC(=O)c2cc(F)cc(Br)c2)c1 | 1371537 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][=C][Ring1][P] | c16cc(F)cc(Br)c1.c14ccnc5c1.C36=O.CO4.N35 |
COc1ccc(-c2nc3sc(C)nn3c2CO)cc1OC | 844439 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][=C][S][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][O][C][=C][Ring1][P][O][C] | c17nc2sc(C)nn2c16.c14ccc7cc15.CO4.C6O.O5C |
COCC(NC(=O)c1cc(C)ccc1-n1ccnc1)C(N)=O | 1325563 | [C][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][N][=O] | c15cc(C)ccc16.C3C4C(N)=O.n16ccnc1.C25=O.CO3.N24 |
Cc1cc(C)cc(CN2CCN(c3nccs3)CC2)c1 | 749018 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][=C][Ring2][Ring1][Ring1] | Cc1cc6cc(C)c1.N14CCN5CC1.c15nccs1.C46 |
COc1ccc(N2CCN(C(=O)CCc3n[nH]c(C)n3)CC2=O)cc1 | 1897424 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | N17CCN4CC1=O.c15ccc7cc1.c16n[nH]c(C)n1.C4(=O)CC6.CO5 |
O=C(NCc1ccccc1F)C1CC(=O)N(C2CCCCC2)C1 | 456437 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N] | c16ccccc1F.C15CC(=O)N7C1.C17CCCCC1.O=C35.N34.C46 |
COc1ccc(-c2csc(NC(=O)NC(C)(C)C)n2)cc1OC | 1767150 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][S][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc9cc16.c19csc8n1.C7(C)(C)C.C34=O.CO5.N38.N47.O6C |
Cc1cccc(OCCN(C)C(=O)NCc2ccccn2)c1 | 737514 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | Cc1cccc6c1.c19ccccn1.C5C7.N37C.C34=O.O56.N48.C89 |
NC(=O)C1(CNC(=O)COc2ccccc2)CCOCC1 | 638887 | [N][C][=Branch1][C][=O][C][Branch1][P][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring2][Ring1][C] | C178CCOCC1.c15ccccc1.C3(=O)C4.NC7=O.C68.N36.O45 |
CCCNC(=O)Nc1ccc(C)cc1OCC(=O)N(C)C | 772482 | [C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | c18ccc(C)cc16.C5C4=O.CCC7.C23=O.N4(C)C.N27.N38.O56 |
Cc1c(C(=O)NCCCN2CCOCC2)cnn1-c1ccncc1 | 1378256 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][N][Ring1][P][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1c6cnn17.N15CCOCC1.c17ccncc1.C4CC5.C36=O.N34 |
O=C(CCSc1ccccc1)NCc1cc2ccccn2n1 | 1754039 | [O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c16cc2ccccn2n1.c17ccccc1.O=C3CC5.S57.N34.C46 |
CCn1c2ccccc2n2c(-c3cc(N)ccc3OC)nnc12 | 797714 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][C][=N][N][=C][Ring2][Ring1][Branch1][Ring1][=C] | n15c2ccccc2n2c6nnc12.c16cc(N)ccc14.CC5.O4C |
NC(=O)NC1CCC(C(=O)NC2CCCCc3ccccc32)CC1 | 981154 | [N][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring2][Ring1][Ring2] | N5C1CCCCc2ccccc21.C16CCC7CC1.NC4=O.C57=O.N46 |
Nc1nccnc1C(=O)NCCCOC1CCCCC1 | 1607103 | [N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][C][C][Ring1][=Branch1] | Nc1nccnc16.C14CCCCC1.C5CC3.C26=O.N25.O34 |
CCc1nn(-c2ccccc2)c(NC(=O)Cn2nnnc2N)c1C | 855462 | [C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][C][N][N][=N][N][=C][Ring1][Branch1][N][=C][Ring2][Ring1][Branch1][C] | c16nn7c4c1C.c17ccccc1.n15nnnc1N.C3(=O)C5.CC6.N34 |
CCOCCC(=O)OCC(=O)N1CCCc2ccccc21 | 1709773 | [C][C][O][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N14CCCc2ccccc21.C6CC3=O.C7C4=O.CC5.O56.O37 |
C=CCN(c1ccccc1)S(=O)(=O)c1nc2nc(C)cc(C)n2n1 | 1635869 | [C][=C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O] | S4(=O)(=O)c1nc2nc(C)cc(C)n2n1.c15ccccc1.C=CC3.N345 |
COCCS(=O)(=O)NC(C)c1ccc(C#N)cc1 | 1010045 | [C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c15ccc(C#N)cc1.C2CS4(=O)=O.C35C.CO2.N34 |
O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCC(CO)CC1 | 1089379 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] | c17ccc6cc1.N14CCC8CC1.c19ccccc1.O=C34.N37.O56.C59.C8O |
CS(=O)(=O)c1ccc(C(=O)NCc2nc3ccccc3s2)cc1 | 1638269 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | CS(=O)(=O)c1ccc6cc1.c17nc2ccccc2s1.C46=O.N45.C57 |
CC(C1CC1)N(Cc1ccccc1)C(=O)c1ccnc(F)c1 | 823686 | [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1] | c15ccnc(F)c1.c17ccccc1.CC36.C16CC1.N234.C25=O.C47 |
CCCC(NC(=O)c1ccncc1F)c1ccccc1 | 314063 | [C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccncc1F.c15ccccc1.CCCC35.C24=O.N23 |
CC1CC1C(=O)NCC(C1CCOC1)N1CCOCC1 | 616107 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1] | N14CCOCC1.C16CCOC1.CC1CC15.C3C46.C25=O.N23 |
CC(C)C(C)NC(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2 | 943195 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2] | c17cccc2c1CCN6C2.CC(C)C5C.S6(C)(=O)=O.C34=O.N35.N47 |
CN(C(=O)CSc1cccc(N)c1)C1CCCCC1 | 268493 | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c15cccc(N)c1.C14CCCCC1.C2(=O)C3.CN24.S35 |
CCOC(=O)Nc1ccc2c(CNc3ccn(C)n3)cc(=O)oc2c1 | 1050987 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c19ccc2c%10cc(=O)oc2c1.c18ccn(C)n1.C45=O.CC6.O46.N59.C7%10.N78 |
Cc1c(N)cccc1NC(=O)CSc1cccs1 | 323424 | [C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][S][Ring1][Branch1] | Cc1c4cccc1N.c15cccs1.C2(=O)C3.N24.S35 |
CCOc1ccc2c(c1)CCNC2c1ccnc(OC)c1 | 1528772 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][Ring1][#Branch1][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c15ccc2c(c1)CCNC2c1ccnc4c1.CC3.O35.O4C |
CC(CNC(=O)c1ccc(Oc2ncccn2)cc1)N1CCOCC1 | 306035 | [C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | c18ccc5cc1.c14ncccn1.N16CCOCC1.CC6C7.C38=O.N37.O45 |
O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1cnccn1 | 61963 | [O][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][N][=C][C][=N][Ring1][=Branch1] | c15ccc(Cl)cc1Cl.c14cnccn1.C3C5=O.O=C24.O23 |
Cn1c2ncccc2c(=O)n1Cc1coc(-c2ccc(F)cc2)n1 | 924344 | [C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N] | Cn1c2ncccc2c(=O)n13.c15ccc(F)cc1.c14coc5n1.C34 |
Cc1ccc(N2CCCC2COC(=O)c2csc(C)n2)nn1 | 1341234 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][N][=N][Ring2][Ring1][Branch1] | Cc1ccc5nn1.N15CCCC17.c16csc(C)n1.C36=O.C47.O34 |
CC(C)CC(=O)NCCCn1nc(-c2cccnc2)ccc1=O | 216720 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O] | n15nc6ccc1=O.CC(C)CC3=O.c16cccnc1.C4CC5.N34 |
Cc1ccnc(NC(=O)CNC(=O)C2CCCCC2)c1 | 516171 | [C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccnc6c1.C17CCCCC1.C3(=O)C5.C47=O.N36.N45 |
CC(=O)c1c(F)cc(Br)c(F)c1F | 1100436 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][=Branch2][F] | c12c(F)cc(Br)c(F)c1F.CC2=O |
O=C(COCC1CC1)Oc1cc(Cl)ccc1Cl | 1206694 | [O][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c15cc(Cl)ccc1Cl.O=C2C3.C16CC1.O34.C46.O25 |
COCCc1n[nH]c(N)c1-c1cccc(Cl)c1 | 484709 | [C][O][C][C][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13n[nH]c(N)c14.c14cccc(Cl)c1.C2C3.CO2 |
CCN(CCC#N)C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1 | 1149174 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][=C] | c18ccc(C#N)cc1.c15ccc8cc1.C7CC#N.C3(=O)C4.N367.CC6.O45 |
Cc1c(C(=O)Nn2c(C)nc3sccc3c2=O)oc2ccccc12 | 211643 | [C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][Branch1][C][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][#Branch2][=O][O][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | C4(=O)Nn1c(C)nc2sccc2c1=O.Cc1c4oc2ccccc12 |
COc1ccccc1-c1ccc(C(=O)N2CCCC(O)(CO)C2)cc1 | 1008866 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][Ring1][=Branch2][C][=C][Ring1][P] | N13CCCC6(O)C1.c14ccccc17.c17ccc5cc1.C35=O.CO4.C6O |
CCOc1ccc(CC(=O)NCCCO)cc1Cl | 1581770 | [C][C][O][C][=C][C][=C][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Ring1][=C][Cl] | c14ccc6cc1Cl.C6C2=O.C5CCO.CC3.O34.N25 |
COc1ccc(-c2nc(N(C)C)sc2C(C)=O)cc1C | 1889006 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][S][C][=Ring1][Branch2][C][Branch1][C][C][=O][C][=C][Ring1][P][C] | c13ccc6cc1C.c16nc4sc15.N4(C)C.C5(C)=O.CO3 |
Cc1ccc(C)c(Oc2ccc(CNC(=O)C3CNC(=O)N3)cn2)c1 | 1339962 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=N][Ring1][S][=C][Ring2][Ring1][Branch2] | Cc1ccc(C)c6c1.c15ccc9cn1.C18CNC(=O)N1.C48=O.O56.C79.N47 |
O=C(CCn1ccc2ccccc21)NCc1cnn(-c2ccccc2)c1 | 1607559 | [O][=C][Branch1][S][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | n15ccc2ccccc21.c16cnn7c1.c17ccccc1.O=C3CC5.N34.C46 |
COc1cc(CNc2cnn(-c3ncccn3)c2)cc(OC)c1 | 1433094 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][=N][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14cc5cc8c1.c17cnn9c1.c19ncccn1.CO4.C68.N67.O5C |
O=C(CCCOc1ccccc1F)N1CCOCC1 | 1837992 | [O][=C][Branch1][=C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][O][C][C][Ring1][=Branch1] | c14ccccc1F.O=C2CCC3.N12CCOCC1.O34 |
Cc1cnn(CCC(=O)NCc2ccc(-n3nc(C)cc3C)nc2)c1 | 1236159 | [C][C][C][=N][N][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][=C][Ring1][=N][C][=Ring2][Ring1][Branch2] | c17ccc8nc1.n18nc(C)cc1C.Cc1cnn6c1.C6CC4=O.N45.C57 |
COc1ccc(Cn2c(=O)oc3cc(N)ccc32)cc1Cl | 558891 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][C][Cl] | n15c(=O)oc2cc(N)ccc21.c14ccc6cc1Cl.CO4.C56 |
COc1cc(CNC(=O)N2CCOCC2C2CC2)ccn1 | 1363577 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=N][Ring2][Ring1][Ring1] | c15cc7ccn1.N14CCOCC18.C34=O.C18CC1.CO5.C67.N36 |
CC(C)Cc1cc(C(=O)NC2CC(=O)Nc3ccccc32)n(C)n1 | 881021 | [C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][Branch1][C][C][N][=Ring2][Ring1][Ring2] | N4C1CC(=O)Nc2ccccc21.c16cc5n(C)n1.CC(C)C6.C45=O |
CCCn1cnnc1C1CCN(C(=O)CCc2ccccc2)CC1 | 1681786 | [C][C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | C16CCN3CC1.n14cnnc16.c15ccccc1.C3(=O)CC5.CCC4 |
COC(=O)NCC(=O)N1CCC(OCc2ccccc2C)CC1 | 1417629 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C] | N15CCC7CC1.c19ccccc1C.C8C5=O.C34=O.CO3.N48.O67.C69 |
COCCNCC(=O)c1ccc(Cl)cc1Cl | 561364 | [C][O][C][C][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c15ccc(Cl)cc1Cl.C4C5=O.C2C3.CO2.N34 |
CCNC(=O)CNC(=O)c1ccc(=O)n(Cc2ccccc2)n1 | 832391 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=C] | c17ccc(=O)n8n1.c19ccccc1.C3(=O)C6.C47=O.CC5.N35.N46.C89 |
O=C(c1ccc2[nH]ccc2c1)N1CCc2cc(F)ccc2C1 | 1419531 | [O][=C][Branch1][=C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2cc(F)ccc2C1.c14ccc2[nH]ccc2c1.O=C34 |
CCc1ccc(C(=O)Nc2c(F)cccc2N2CCCC2)o1 | 1690703 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][O][Ring2][Ring1][Ring2] | c14c5cccc1F.c17ccc6o1.N15CCCC1.C36=O.CC7.N34 |
NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 | 24712 | [N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][=C] | c15ccc(Cl)cc1.c16nnc7s1.NC(=O)C3.S36.S47.C45 |
CCCNC(=O)c1cccc(NC(=O)CN(C)c2ccccc2)c1 | 895873 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c19cccc7c1.c18ccccc1.C4(=O)C6.CCC5.C39=O.N68C.N35.N47 |
Cc1cc(NC(=O)NC(c2cccc(F)c2)c2nccn2C)no1 | 180285 | [C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][C][=C][N][Ring1][Branch1][C][=N][O][Ring2][Ring1][#Branch1] | c18cccc(F)c1.Cc1cc6no1.c17nccn1C.C34=O.C578.N36.N45 |
CNC(=O)c1ccc(NC(=O)C(C)NC(N)=O)cc1 | 380828 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][N][=O][C][=C][Ring1][#C] | c17ccc6cc1.C3(=O)C5C.C27=O.C4(N)=O.CN2.N36.N45 |
O=C(NCCNc1nccc(C(F)(F)F)n1)c1cccs1 | 1594326 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][N][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1] | c15nccc7n1.c16cccs1.C7(F)(F)F.O=C26.C3C4.N23.N45 |
CC(c1nc(-c2ccccc2)no1)N1CCN(C(=O)C2CC2)CC1 | 702439 | [C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | N14CCN3CC1.c16nc7no1.c17ccccc1.CC46.C35=O.C15CC1 |
Cc1cc(NC(=O)NCC(c2ccccc2)N2CCOCC2)no1 | 600076 | [C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring2][Ring1][#Branch1] | Cc1cc7no1.c18ccccc1.N16CCOCC1.C5C68.C34=O.N37.N45 |
CN(C)C(=O)CSc1nnc(C2CC2)n1C1CC1 | 553019 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][C][Ring1][Ring1] | c16nnc7n15.C3(=O)C4.CN3C.C17CC1.C15CC1.S46 |
CC(=O)Nc1cccc(NC(C)C(=O)NCCC(C)C)c1C | 391840 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][=C][Ring1][P][C] | c16cccc7c1C.C4(C)C3=O.C5CC(C)C.CC2=O.N26.N47.N35 |
COc1ccc(C)cc1NC(=O)c1noc2c1CC(C)CC2 | 1797456 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | c16noc2c1CC(C)CC2.c14ccc(C)cc15.C36=O.CO4.N35 |
CC(=O)Nc1cc(NC(=O)NCC(C)(O)CCC(C)C)ccc1F | 1164110 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring1][F] | C5C(C)(O)CCC(C)C.c16cc7ccc1F.CC2=O.C34=O.N26.N37.N45 |
CC(C)c1noc(CCC(=O)Oc2ccccc2Cl)n1 | 1085720 | [C][C][Branch1][C][C][C][=N][O][C][Branch1][P][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][P] | c14ccccc1Cl.c15noc6n1.C6CC3=O.CC5C.O34 |
Cc1ccnn1CCC(=O)N1CCCC(c2ccnc3ncnn23)C1 | 1024694 | [C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=C][C][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][Ring1][#C] | c16ccnc2ncnn12.N14CCCC6C1.Cc1ccnn15.C5CC4=O |
Cc1ccc(C(=O)NC(c2ccccc2)c2nccn2C)c(=O)[nH]1 | 1077314 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | Cc1ccc5c(=O)[nH]1.c17ccccc1.c16nccn1C.C35=O.C467.N34 |
COCc1c(Br)cccc1NC(=O)c1scnc1C | 892205 | [C][O][C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C] | c16c4cccc1Br.c15scnc1C.C25=O.CO3.C36.N24 |
Cc1ccc(SCC(=O)NCc2cccs2)cc1 | 67898 | [C][C][=C][C][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P] | Cc1ccc7cc1.c16cccs1.C5C3=O.S57.N34.C46 |
CC(C)CC(NC(=O)N(C)Cc1cnn(C)c1)c1ccccc1 | 609852 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)CC46.c17cnn(C)c1.c16ccccc1.C23=O.N35C.N24.C57 |
Cc1ccc(C(=O)NCC2(c3cccc(F)c3)CCOCC2)c(=O)[nH]1 | 1077992 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | Cc1ccc6c(=O)[nH]1.C178CCOCC1.c18cccc(F)c1.C46=O.N45.C57 |
CN1CCCC2(CCN(C(=O)CN3CCCCCC3=O)C2)C1=O | 1409869 | [C][N][C][C][C][C][Branch2][Ring1][Branch2][C][C][N][Branch1][S][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][C][Ring1][S][C][Ring2][Ring1][Branch1][=O] | CN1CCCC2(CCN4C2)C1=O.N15CCCCCC1=O.C4(=O)C5 |
CCC(C)C(=O)NCc1ccnc(OC(C)(C)C)c1 | 1425381 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O] | c16ccnc4c1.CCC(C)C2=O.C3(C)(C)C.N25.C56.O34 |
Cc1nc(-c2ccccc2)sc1Cn1ccnc1 | 934805 | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][N][C][=C][N][=C][Ring1][Branch1] | Cc1nc5sc14.c15ccccc1.n13ccnc1.C34 |
O=C(NCc1noc(-c2cccs2)n1)C1CCCCn2nnnc21 | 1566989 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][C][C][C][C][N][N][=N][N][=C][Ring1][Branch1][Ring1][#Branch2] | O=C3C1CCCCn2nnnc21.c15noc6n1.c16cccs1.N34.C45 |
CCCOCc1ccccc1CNC(=O)N1CCCC1 | 1228972 | [C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c17ccccc18.N13CCCC1.CCC4.C23=O.O45.C57.C68.N26 |
CC(C)(C)c1nc(Cn2cnc(C3CCC3)cc2=O)no1 | 1347602 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][C][Ring1][#Branch2][=O][=N][O][Ring1][P] | n14cnc7cc1=O.c15nc6no1.CC5(C)C.C17CCC1.C46 |
CCOC(=O)c1cnc2sc3c(n2c1=O)CCCC3 | 59025 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][S][C][=C][Branch1][Branch2][N][Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][Ring1][=Branch2] | c16cnc2sc3c(n2c1=O)CCCC3.C46=O.CC5.O45 |
Cc1cc(NC(=O)C(C)Sc2nc(-c3ccccc3)n[nH]2)no1 | 158757 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][=N][O][Ring2][Ring1][=Branch1] | Cc1cc6no1.c17nc8n[nH]1.c18ccccc1.C4(=O)C5C.N46.S57 |
Nc1ccc(F)c2c(C(=O)Nc3ccc(F)cc3)nccc12 | 1531016 | [N][C][=C][C][=C][Branch1][C][F][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][C][=C][Ring2][Ring1][Branch1][Ring1][S] | Nc1ccc(F)c2c6nccc12.c15ccc(F)cc1.C46=O.N45 |
Cc1cc(C(=O)Nc2ccc(C(N)=O)cc2)c(C)s1 | 375173 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Branch1][C][C][S][Ring2][Ring1][C] | Cc1cc5c(C)s1.c14ccc6cc1.C35=O.C6(N)=O.N34 |
Cc1ccc2nc(NC(=O)c3ccccc3-n3cnnn3)sc2c1 | 271462 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][S][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2nc5sc2c1.c16ccccc17.n17cnnn1.C46=O.N45 |
Cc1ccccc1CC(C)NC(=O)CNC(=O)c1ccsc1 | 1668603 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | Cc1ccccc17.c16ccsc1.C7C4C.C2(=O)C5.C36=O.N24.N35 |
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