SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CN1CCN(C(=O)C2Cc3cc(F)ccc3O2)CC1 | 1135089 | [C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][C] | C15Cc2cc(F)ccc2O1.CN1CCN4CC1.C45=O |
CCCCNC(=O)Nc1ccc(C)c(S(C)(=O)=O)c1 | 1731463 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O] | c15ccc(C)c(S(C)(=O)=O)c1.CCCC4.C23=O.N24.N35 |
Cc1ccc(N2CC3CCN(Cc4ccncc4)C(=O)C3C2)nn1 | 1498231 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=C][C][Ring1][P][N][=N][Ring2][Ring1][#Branch1] | N15CC2CCN6C(=O)C2C1.Cc1ccc5nn1.c17ccncc1.C67 |
Cc1ccnc(-c2ccc(NC(=O)NCc3ccccc3F)cc2)n1 | 1206146 | [C][C][=C][C][=N][C][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2] | Cc1ccnc9n1.c19ccc7cc1.c18ccccc1F.C45=O.N47.N56.C68 |
CSc1ccccc1NC(=O)N1CCC(n2cncn2)CC1 | 941104 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][O] | c17ccccc15.N14CCC6CC1.n16cncn1.C34=O.CS7.N35 |
CCCc1ccc(C(=O)Nc2snnc2C(=O)OCC)cc1 | 1685693 | [C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][S][N][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][=C][Ring2][Ring1][Ring1] | c19ccc8cc1.c16snnc17.CCC9.C48=O.C37=O.N46.O35.C5C |
N#Cc1ccc(CCC(=O)OCC2CCCO2)cc1 | 1049083 | [N][#C][C][=C][C][=C][Branch1][S][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][P] | N#Cc1ccc6cc1.C6CC3=O.C15CCCO1.O34.C45 |
CN(C(=O)C1CCCO1)c1nc2c(s1)CCc1occc1-2 | 223753 | [C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][#Branch2] | c14nc2c(s1)CCc1occc1-2.C15CCCO1.CN34.C35=O |
O=C1NCCN(C(=O)c2ccoc2)C1c1ccccc1C(F)(F)F | 1542796 | [O][=C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | O=C1NCCN3C16.c16ccccc15.c14ccoc1.C5(F)(F)F.C34=O |
CC(C#N)(NC(=O)CNc1cccc(Cl)c1-n1cccn1)C1CC1 | 765289 | [C][C][Branch1][Ring1][C][#N][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1][C][C][C][Ring1][Ring1] | c15cccc(Cl)c17.CC36C#N.n17cccn1.C2(=O)C4.C16CC1.N23.N45 |
COc1ccccc1-c1cccc(NC(=O)N(C)C(C)CC#N)c1 | 1290783 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][#N][=C][Ring1][S] | c14ccccc17.c17cccc6c1.C5(C)CC#N.C23=O.N35C.CO4.N26 |
CC(C)C(=O)NCCNC(=O)COc1ccc(Cl)cc1 | 927674 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.CC(C)C2=O.C3(=O)C4.C6C7.N26.N37.O45 |
CN(C(=O)c1cccc(Cl)c1)C1CCc2ccccc21 | 413964 | [C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | CN3C1CCc2ccccc21.c14cccc(Cl)c1.C34=O |
CC1CN(C(=O)c2cc(Cl)ccn2)CCCO1 | 835068 | [C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][C][C][C][O][Ring1][S] | CC1CN3CCCO1.c14cc(Cl)ccn1.C34=O |
COCCC(=O)N1CC=C(c2ccccc2Cl)CC1 | 1420617 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N] | N13CC=C(c2ccccc2Cl)CC1.C4CC3=O.CO4 |
Brc1ccc(OCC2CCCO2)cc1 | 1619446 | [Br][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N] | Brc1ccc4cc1.C15CCCO1.O34.C35 |
CCc1ccc(C(=O)N2CCOc3ccc(F)cc32)o1 | 1308341 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][O][Ring2][Ring1][C] | N14CCOc2ccc(F)cc21.c16ccc5o1.C45=O.CC6 |
CC(C)NC(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1 | 1936024 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][#C] | c19ccc7cc1.c18cn[nH]c1.CC6C.C39=O.C45=O.N36.N47.N58 |
Cc1sc2ccn(C)c(=O)c2c1C(=O)N1CCC(C)CC1 | 871790 | [C][C][S][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | Cc1sc2ccn(C)c(=O)c2c14.N13CCC(C)CC1.C34=O |
NC(=O)NCc1ccc(NC(=O)CCc2ccc(F)c(F)c2)cc1 | 908335 | [N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c18ccc(F)c(F)c1.c17ccc6cc1.C4(=O)CC8.NC3=O.N35.C57.N46 |
O=C(CCNc1ncc2c(n1)CCN2c1ccccc1)N1CCCC1 | 887139 | [O][=C][Branch2][Ring1][O][C][C][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c15ncc2c(n1)CCN26.c16ccccc1.O=C3CC4.N13CCCC1.N45 |
CC(Sc1nnnn1C1CC1)C(=O)N1CCCc2ccccc21 | 186687 | [C][C][Branch1][=C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCc2ccccc21.c16nnnn15.CC4C3=O.C15CC1.S46 |
Cn1nc(C(=O)NC2CCCc3ccccc32)c(=O)c2ccccc21 | 544556 | [C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | Cn1nc5c(=O)c2ccccc21.N4C1CCCc2ccccc21.C45=O |
CC1=CC(C)=NC1C(=O)N1CCC(CC(=O)N2CCCC2)CC1 | 853565 | [C][C][=C][C][Branch1][C][C][=N][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C] | CC1=CC(C)=NC15.N13CCC6CC1.N14CCCC1.C6C4=O.C35=O |
O=C(NCCN1CCOCC1)c1cncc2cnccc12 | 1714246 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][N][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cncc2cnccc12.N15CCOCC1.O=C36.C4C5.N34 |
O=C(NCc1nc2ccccc2[nH]1)c1cccc(NC(=O)C2CC2)c1 | 1663987 | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N] | c19nc2ccccc2[nH]1.c18cccc6c1.O=C38.C47=O.C17CC1.N35.C59.N46 |
Cc1occc1C(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 | 1719358 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N13CCN5CC1.c16ccc(F)cc1.Cc1occc17.C5C4=O.C37=O.N46 |
Cc1nocc1C(=O)N1CCCC2(CCN(c3cccnc3)C2=O)C1 | 1514842 | [C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][O][=O][C][Ring1][P] | N14CCCC2(CCN6C2=O)C1.Cc1nocc15.c16cccnc1.C45=O |
CCC1CCCCN1C(=O)CNC(=O)c1cc(C)cc(C)c1 | 1187101 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2] | c15cc(C)cc(C)c1.C16CCCCN12.C2(=O)C4.C35=O.CC6.N34 |
O=C(Nc1cc(Br)cnc1-n1cccn1)c1ccncc1 | 993272 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13cc(Br)cnc15.c14ccncc1.n15cccn1.O=C24.N23 |
CCC(CNC(=O)c1ccccn1)(OC)c1ccccc1 | 1526850 | [C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC36C4.c15ccccn1.c16ccccc1.C25=O.N24.O3C |
Cc1ccc2ncc(C(=O)NC3CCN(CC(F)(F)F)C3=O)n2c1 | 1392235 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][N][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1] | Cc1ccc2ncc6n2c1.C15CCN7C1=O.C7C(F)(F)F.C46=O.N45 |
COC(=O)Cc1ccc2c(c1)nc(C)n2-c1ccccc1 | 1882805 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc2c(c1)nc(C)n25.c15ccccc1.C3(=O)C4.CO3 |
Cc1nc(C)c(CC(=O)NCCNc2cccnc2)s1 | 1568703 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | Cc1nc(C)c7s1.c16cccnc1.C7C3=O.C4C5.N34.N56 |
CCC(NC(=O)c1cccc(NC(C)=O)c1)c1ccc(Cl)cc1 | 1607911 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16cccc5c1.c17ccc(Cl)cc1.CCC47.C26=O.C3(C)=O.N24.N35 |
O=C(CC1CCc2ccccc21)NCCc1noc(C2CCCC2)n1 | 1401089 | [O][=C][Branch1][#C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][=N][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2] | O=C3CC1CCc2ccccc21.c15noc6n1.C16CCCC1.C4C5.N34 |
O=C(COc1cccc2c1NCCC2)NC1CCCC1 | 321349 | [O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][Branch1] | c15cccc2c1NCCC2.C16CCCC1.O=C3C4.O45.N36 |
Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCCCC3C)cc2)c1 | 99270 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][#C][=C][Ring2][Ring1][Branch2] | Cc1cccc7c1.c16ccc8cc1.N15CCCCC1C.C47=O.C58=O.N46 |
O=C(Nc1ccccc1CC(F)(F)F)c1ccc(-n2ccnn2)cc1 | 1355211 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c14ccccc16.c15ccc7cc1.C6C(F)(F)F.n17ccnn1.O=C35.N34 |
Cc1nc(-c2cccs2)c(CC(=O)NC(C)(C)C)s1 | 1616001 | [C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][Ring2][Ring1][C] | Cc1nc6c5s1.c16cccs1.C5C3=O.C4(C)(C)C.N34 |
COCCNc1ncnc(Nc2ccc(F)cc2F)c1N | 543551 | [C][O][C][C][N][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring1][#C][N] | c15ncnc6c1N.c17ccc(F)cc1F.C3C4.CO3.N45.N67 |
O=C(C1CC=CC1)N1CCC(O)C1Cc1cccnc1 | 1512373 | [O][=C][Branch1][Branch2][C][C][C][=C][C][Ring1][Branch1][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | N12CCC(O)C14.c15cccnc1.C13CC=CC1.O=C23.C45 |
CCC(C)C(NC(=O)c1cnc2[nH]nc(C)c2c1)C(=O)OC | 1275777 | [C][C][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][NH1][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C] | c16cnc2[nH]nc(C)c2c1.CCC(C)C5C3=O.C46=O.N45.O3C |
CCOC(=O)C1CCN(c2ncc(C(N)=O)cc2Cl)CC1 | 536052 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][Cl][C][C][Ring1][S] | c15ncc7cc1Cl.C16CCN5CC1.C36=O.C7(N)=O.CC4.O34 |
CC(=O)NCC1CCCN(C(=O)c2c(C)[nH]c3ccccc23)C1 | 909630 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C] | c17c(C)[nH]c2ccccc12.C18CCCN5C1.CC4=O.C57=O.N46.C68 |
Cn1cc(NC(=O)NC(CC(F)(F)F)c2ccc(F)cc2)cn1 | 1416621 | [C][N][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][=Branch1] | C57CC(F)(F)F.c17ccc(F)cc1.Cn1cc6cn1.C34=O.N36.N45 |
COCCNC(=O)c1cc(-c2cnc(N(C)C)nc2)cn1C | 1505824 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][=C][N][Ring1][=C][C] | c17cc8cn1C.c18cnc6nc1.C4C5.C37=O.N6(C)C.CO4.N35 |
CCCNc1ccc(C(=O)N2CCC(Oc3cccnc3)CC2)cn1 | 301331 | [C][C][C][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | c18ccc9cn1.N14CCC5CC1.c16cccnc1.CCC7.C49=O.N78.O56 |
CN(C)C(=O)C1CCCN1C(=O)c1cccc2ncccc12 | 441989 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ncccc12.C15CCCN14.CN3C.C35=O.C46=O |
COC(=O)c1nonc1NCc1cc(F)ccc1C | 1264578 | [C][O][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C] | c16cc(F)ccc1C.c15nonc14.C25=O.CO2.N34.C36 |
C#CCC(OC(=O)c1cc(S(=O)(=O)N(C)C)c(C)o1)C1CC1 | 1901169 | [C][#C][C][C][Branch2][Ring1][=C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][C][C][O][Ring1][N][C][C][C][Ring1][Ring1] | c15cc(S4(=O)=O)c(C)o1.C#CCC36.C25=O.N4(C)C.C16CC1.O23 |
CCn1cc(C(=O)NC(C)CCc2ccc(OC)cc2)cn1 | 1070850 | [C][C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring2] | c18ccc4cc1.n17cc6cn1.C5(C)CC8.C36=O.CC7.N35.O4C |
CCCCCc1ccc(NC(=O)CNC(C)=O)cc1 | 1716392 | [C][C][C][C][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O][C][=C][Ring1][=C] | c16ccc5cc1.CCCCC6.C2(=O)C4.C3(C)=O.N25.N34 |
c1cn(CCNc2cc(N3CCCCC3)ncn2)nn1 | 886087 | [C][=C][N][Branch2][Ring1][=Branch1][C][C][N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][N][=N][Ring2][Ring1][Ring2] | c15cc6ncn1.N16CCCCC1.c1cn7nn1.C7C4.N45 |
COc1ccc2nc(C(=O)N(CC(F)F)C3CC3)ccc2c1 | 1197310 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][C][Ring1][Ring1][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2nc8ccc2c1.C6C(F)F.C48=O.N467.C17CC1.CO5 |
O=C(OCc1cn2cc(Cl)ccc2n1)c1ccccn1 | 200885 | [O][=C][Branch2][Ring1][Ring1][O][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16cn2cc(Cl)ccc2n1.c15ccccn1.O=C35.O34.C46 |
O=C(CC1CC2CCC1C2)OCc1nnnn1-c1ccccc1 | 295913 | [O][=C][Branch1][=N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][O][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16CC2CCC1C2.c15nnnn17.c17ccccc1.O=C3C6.O34.C45 |
O=C(CN1CCOC2CCCC21)NCc1ccc(Cl)cc1 | 1225994 | [O][=C][Branch1][#C][C][N][C][C][O][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | N14CCOC2CCCC21.c16ccc(Cl)cc1.O=C3C4.N35.C56 |
Cc1cccc(NC(=O)C2CCN(c3ccc4c(c3)OCO4)C2=O)c1 | 491730 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][=C][=O][=C][Ring2][Ring1][Branch2] | c18ccc2c(c1)OCO2.Cc1cccc6c1.C17CCN8C1=O.C57=O.N56 |
CCCc1cc(C(=O)NCc2cccc(-c3n[nH]c(C)n3)c2)[nH]n1 | 1366030 | [C][C][C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][=C][Ring1][N][NH1][N][=Ring2][Ring1][Branch1] | c18cccc9c1.c17cc6[nH]n1.c19n[nH]c(C)n1.CCC7.C46=O.N45.C58 |
O=C(NCc1nc2ccccc2s1)c1cc2ccccc2o1 | 1637726 | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16nc2ccccc2s1.c15cc2ccccc2o1.O=C35.N34.C46 |
CC(=O)N1CCc2cc(C(=O)NC(C)c3ccccc3Cl)ccc21 | 372773 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | N14CCc2cc7ccc21.c18ccccc1Cl.CC4=O.C57=O.C68C.N56 |
CCn1nccc1C(=O)Nc1nc2c(s1)CN(C(=O)OC)CC2 | 257165 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][O] | c16nc2c(s1)CN5CC2.n18nccc17.C47=O.C35=O.CC8.N46.O3C |
CN1CC2(CCN(C(=O)c3c[nH]nc3-n3cnnn3)C2)OC1=O | 1008616 | [C][N][C][C][Branch2][Ring1][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][N][C][=N][N][=N][Ring1][Branch1][C][Ring1][P][O][C][Ring2][Ring1][Branch1][=O] | CN1CC2(CCN4C2)OC1=O.c15c[nH]nc16.n16cnnn1.C45=O |
CCCOC(=O)CCc1nc(-c2cccs2)no1 | 817803 | [C][C][C][O][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | c15nc6no1.C3(=O)CC5.c16cccs1.CCC4.O34 |
CCOC(=O)CN(C(=O)c1ccc(Cl)cc1)C1CC1 | 567665 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c17ccc(Cl)cc1.C2(=O)C5.N356.C37=O.C16CC1.CC4.O24 |
CCc1cc(N(C)CCC(=O)NC)n2nccc2n1 | 1035197 | [C][C][C][C][=C][Branch1][=N][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][P] | c16cc5n2nccc2n1.C4CC3=O.N45C.CC6.N3C |
NC(=O)Cn1c(Nc2ccccc2)nc2ccccc21 | 597010 | [N][C][=Branch1][C][=O][C][N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | n15c3nc2ccccc21.c14ccccc1.NC(=O)C5.N34 |
Nc1cccc2c(C(=O)Nc3cc(F)ccc3F)nccc12 | 1530315 | [N][C][=C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][=C][C][=C][Ring2][Ring1][Branch1][Ring1][P] | Nc1cccc2c6nccc12.c15cc(F)ccc1F.C46=O.N45 |
CC(NC(=O)CCC(C#N)c1ccco1)c1ccccc1 | 1126001 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CCC4C#N.c15ccccc1.c14ccco1.CC35.N23 |
Cc1csc(C(C#N)C(=O)c2ccc(NC(=O)NC(C)C)cc2)n1 | 658364 | [C][C][=C][S][C][Branch2][Ring1][#C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N][=N][Ring2][Ring1][#Branch1] | c17ccc6cc1.Cc1csc8n1.C8(C#N)C7=O.C34=O.C5(C)C.N36.N45 |
O=C1CCC2(CCCN(c3cnccn3)C2)N1Cc1cccnc1 | 853070 | [O][=C][C][C][C][Branch2][Ring1][C][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N][N][Ring1][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=C1CCC2(CCCN4C2)N15.c14cnccn1.c16cccnc1.C56 |
O=C(Nc1cccnc1)C1COCC(=O)N1Cc1ccccc1 | 1357951 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14COCC(=O)N15.c13cccnc1.c16ccccc1.O=C24.N23.C56 |
CC(OC(=O)Cc1csc(-c2cccc(F)c2)n1)C(N)=O | 356842 | [C][C][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][N][C][Branch1][C][N][=O] | c16cccc(F)c1.c15csc6n1.CC4C(N)=O.C3(=O)C5.O34 |
CCOc1ccc(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc1OCC | 206765 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Ring1][O][C][C] | c1%10c(C)cc(C)[nH]c1=O.c16ccc9cc17.C39=O.CC4.O46.N38.C8%10.O57.C5C |
COc1ccccc1CN(CCO)C(=O)Nc1ccc(C)cc1 | 629522 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14ccccc18.c17ccc(C)cc1.N256.C6CO.C23=O.CO4.C58.N37 |
Cc1cnc2n(c1=O)CC(C(=O)Nc1nccs1)CS2 | 1740041 | [C][C][=C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][S][Ring1][S] | Cc1cnc2n(c1=O)CC5CS2.c14nccs1.C35=O.N34 |
COc1cccc(NC(=O)CN(C)c2ccccc2)c1 | 157829 | [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] | c14cccc6c1.c17ccccc1.C3(=O)C5.N57C.CO4.N36 |
Cc1nc(C)c(C(=O)NC(c2ccccc2)C(C)C)s1 | 831455 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][S][Ring2][Ring1][Ring1] | Cc1nc(C)c5s1.c16ccccc1.C46C(C)C.C35=O.N34 |
CC(=O)Nc1ccc(NC(C)c2nnc(-c3cccc(C)c3)o2)cc1 | 192517 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][Branch1][C][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c16ccc7cc1.c19cccc(C)c1.c18nnc9o1.CC4=O.C58C.N46.N57 |
COc1cccc(C(=O)N(C)Cc2ccccc2Cl)c1O | 566684 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][C][O] | c14cccc6c1O.c17ccccc1Cl.C36=O.N35C.CO4.C57 |
COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 | 275333 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P] | c16ccc(S4(=O)=O)cc1.c15ccccc1F.C36=O.CO3.N45 |
C=C(C)CSc1nnc(C2CC2)n1-c1cccc(NC(C)=O)c1 | 1627558 | [C][=C][Branch1][C][C][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2] | c17nnc8n16.c16cccc5c1.C=C(C)C4.C18CC1.C3(C)=O.S47.N35 |
CC(C)CC1COCCN1C(=O)c1ccn(-c2ccc(F)cc2)n1 | 1042912 | [C][C][Branch1][C][C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N] | C15COCCN13.c16ccc(F)cc1.c14ccn6n1.CC(C)C5.C34=O |
CCN(CC)C(=O)c1ccccc1NC(=O)c1cc(Cl)c[nH]1 | 770358 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] | c18ccccc16.c17cc(Cl)c[nH]1.N245.C28=O.C37=O.CC4.C5C.N36 |
CSc1ccc(NC(=O)N(C)CCC(C)O)cc1Cl | 1727188 | [C][S][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][O][C][=C][Ring1][S][Cl] | c16ccc5cc1Cl.C4CC(C)O.C23=O.N34C.CS6.N25 |
C=CCNC(=O)CSc1nc(C(F)(F)F)nc2ccccc12 | 408599 | [C][=C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1] | c17nc6nc2ccccc12.C3(=O)C5.C6(F)(F)F.C=CC4.N34.S57 |
CC(=O)NC1CCN(C(=O)Nc2ccnn2CC2CCCCC2)C1 | 1504469 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] | C17CCN4C1.c16ccnn18.C19CCCCC1.CC3=O.C45=O.N37.N56.C89 |
CC(c1cccc(O)c1)N(C)Cc1ncccc1C(F)(F)F | 1442510 | [C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c15cccc(O)c1.c14ncccc16.C6(F)(F)F.CC25.N23C.C34 |
CCN(CC(=O)Nc1ccc(N)cc1C)c1ccccc1 | 301639 | [C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc(N)cc1C.c15ccccc1.C4C2=O.N345.CC3.N26 |
NC(=O)Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 | 1589688 | [N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C] | c14ncc7cc1Cl.c16ccc5cc1.C7(F)(F)F.NC3=O.N36.O45 |
C#CCN1CCN(CCOc2ccc(Cl)cc2Cl)CC1 | 1367705 | [C][#C][C][N][C][C][N][Branch1][S][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][P] | c14ccc(Cl)cc1Cl.N15CCN6CC1.C#CC5.C6C3.O34 |
Cc1nc2ccccc2n1CCCOC(=O)c1ccnc(C2CC2)n1 | 1457044 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][=Branch2] | Cc1nc2ccccc2n16.c15ccnc7n1.C6CC4.C35=O.C17CC1.O34 |
O=C(NCCc1n[nH]c(-c2ccccc2)n1)c1cc2ccccc2[nH]1 | 463206 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15cc2ccccc2[nH]1.c16n[nH]c7n1.c17ccccc1.O=C35.C4C6.N34 |
CC(C)(C)NC(=O)c1c(-c2ccc(F)cc2)cnnc1N | 1885330 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][N][=C][Ring1][=N][N] | c15c6cnnc1N.c16ccc(F)cc1.CC4(C)C.C35=O.N34 |
CCOC(=O)c1ccccc1NC(=O)NC(C)C(=O)OC | 115733 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C] | c19ccccc18.C7(C)C3=O.C29=O.C45=O.CC6.O26.N48.N57.O3C |
Cc1ccccc1NC(=O)Cn1c(=O)n(C)c(=O)c2sccc21 | 135130 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][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.Cc1ccccc14.C3(=O)C5.N34 |
COc1ccc(C(=O)NCc2cn3ccsc3n2)cc1F | 1547436 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][Ring2][Ring1][C][F] | c15ccc7cc1F.c18cn2ccsc2n1.C47=O.CO5.N46.C68 |
Cc1ncc(CNC(=O)c2ccc3ccccc3c2O)s1 | 1837058 | [C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][S][Ring2][Ring1][Ring2] | c16ccc2ccccc2c1O.Cc1ncc7s1.C46=O.C57.N45 |
COCC(=O)N1Cc2cnn(CC3CCOCC3)c2C(COC)C1 | 1511965 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][N][C][Branch1][Ring2][C][O][C][C][Ring2][Ring1][Ring1] | N14Cc2cnn7c2C(C6)C1.C18CCOCC1.C5C4=O.CO5.C78.O6C |
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