SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC1CN(CC2=CCCOC2)C(c2ccccc2)CO1 | 1446765 | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][C][O][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring2][Ring1][Ring1] | CC1CN3C4CO1.C3C1=CCCOC1.c14ccccc1 |
COc1cc(NC(=O)N2CC=C(C)CC2)cc(-n2nnnc2C)c1 | 1472392 | [C][O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Branch1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | c15cc6cc7c1.N14CC=C(C)CC1.n17nnnc1C.C34=O.CO5.N36 |
Cc1ccc(CC(=O)NC(CCc2ccccc2)c2ccccc2)cn1 | 1236199 | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch2] | Cc1ccc5cn1.c17ccccc1.c16ccccc1.C46CC7.C5C3=O.N34 |
CC1CN(Cc2ccccc2NCC(=O)N(C)C)CC(C)O1 | 765173 | [C][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][O][Ring2][Ring1][Branch1] | CC1CN4CC(C)O1.c17ccccc16.C5C3=O.N3(C)C.C47.N56 |
CCOCCCNC(=O)c1nnn(-c2ccc(Cl)cc2)c1C | 726095 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C] | c17nnn8c1C.c18ccc(Cl)cc1.C5CC6.C37=O.CC4.O45.N36 |
CC1CCc2sc(C(=O)OCCN3CCOC3=O)cc2C1 | 1065142 | [C][C][C][C][C][S][C][Branch1][S][C][=Branch1][C][=O][O][C][C][N][C][C][O][C][Ring1][Branch1][=O][=C][C][=Ring1][S][C][Ring2][Ring1][Ring2] | CC1CCc2sc6cc2C1.N17CCOC1=O.C46=O.C5C7.O45 |
CC(=O)N(CCc1ccccc1)CC(=O)Oc1ccccc1 | 1379439 | [C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.c14ccccc1.C6C2=O.CC3=O.N356.C5C7.O24 |
Cc1cccc(C)c1OCCNC(=O)Cn1cnnn1 | 1653969 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1] | Cc1cccc(C)c14.n16cnnn1.C2(=O)C6.C3C5.O34.N25 |
Cc1c(C(=O)NCCc2c[nH]c3ccccc23)cnn1C(C)(C)C | 602091 | [C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=N][N][Ring2][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C] | c18c[nH]c2ccccc12.Cc1c6cnn17.C7(C)(C)C.C46=O.C5C8.N45 |
COc1cc(C)ccc1OCC(=O)Nc1c(C)n[nH]c1C | 458732 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C] | c14cc(C)ccc15.c16c(C)n[nH]c1C.C3C2=O.CO4.O35.N26 |
COCc1nc(C(=O)N2CCN(Cc3ccsc3)CC2)cs1 | 985720 | [C][O][C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][N][=C][S][Ring2][Ring1][Ring1] | N14CCN6CC1.c18nc7cs1.c19ccsc1.C47=O.CO5.C58.C69 |
COc1cccc(-n2nnc(C(=O)N3CCCC3)c2C)c1 | 531921 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][N][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][Ring1] | c15cccc7c1.n17nnc6c1C.N14CCCC1.C46=O.CO5 |
CCC1CCC(NC(=O)C(C)NC(=O)c2cccc(C)c2)CC1 | 1157675 | [C][C][C][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1] | C18CCC6CC1.c17cccc(C)c1.C3(=O)C5C.C47=O.CC8.N36.N45 |
Cc1ccccc1C(C)NC(=O)NC1CCN(c2ccccc2)C1=O | 1688135 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | Cc1ccccc17.C16CCN8C1=O.c18ccccc1.C57C.C34=O.N35.N46 |
CN(CCC(F)(F)F)C(=O)c1cc(C(C)(C)C)nn1C | 1579602 | [C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C] | c14cc5nn1C.C3CC(F)(F)F.C5(C)(C)C.CN23.C24=O |
CC(=O)N1CCc2c(nc(-c3cccnc3)nc2NCCC(C)C)C1 | 975966 | [C][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][=Branch2][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][C][Branch1][C][C][C][C][Ring2][Ring1][=Branch1] | N14CCc2c6nc7nc2C1.c17cccnc1.C5CC(C)C.CC4=O.N56 |
COc1ccc(NC(=O)c2ccc(Br)cc2F)cn1 | 162340 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][=N][Ring1][P] | c16ccc(Br)cc1F.c14ccc5cn1.C36=O.CO4.N35 |
NC(=O)C1CCN(C(=O)CCNc2ncnc3[nH]cnc23)CC1 | 1610022 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring2][Ring1][Ring2] | c16ncnc2[nH]cnc12.C17CCN4CC1.C4(=O)CC5.NC7=O.N56 |
CC(=O)Nc1nnc(CCc2nnc(NC(C)=O)s2)s1 | 55287 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][C][C][C][C][=N][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][Ring1][=Branch2][S][Ring1][S] | c15nnc7s1.c18nnc6s1.CC3=O.C7C8.C4(C)=O.N35.N46 |
CN(C)S(=O)(=O)NCCCc1ccc(Cl)cc1Cl | 1237110 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c13ccc(Cl)cc1Cl.CN(C)S(=O)(=O)N2.C2CC3 |
COc1c(F)cc(NC(=O)C2CC(=O)N(C)C2)cc1F | 766326 | [C][O][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][F] | c14c(F)cc5cc1F.C16CC(=O)N(C)C1.C36=O.CO4.N35 |
O=C(Nc1cccc(F)c1)c1scnc1C1CC1 | 1341723 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c13cccc(F)c1.c14scnc15.O=C24.C15CC1.N23 |
Nc1ncn(CC(=O)NCCc2ccc(F)cc2)n1 | 502231 | [N][C][N][=C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][C] | c16ccc(F)cc1.Nc1ncn5n1.C5C3=O.C4C6.N34 |
CC(C)CC(C)OCC(=O)Nc1ccc(Cl)c(N)c1 | 302475 | [C][C][Branch1][C][C][C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2] | c15ccc(Cl)c(N)c1.CC(C)CC3C.C4C2=O.O34.N25 |
CC(NC(=O)c1cnccn1)c1cccc2ccccc12 | 296461 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ccccc12.c15cnccn1.CC46.C35=O.N34 |
O=C(Cn1ncc2ccccc21)NC1(c2cccc(Cl)c2)CC1 | 1134930 | [O][=C][Branch1][#C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | n15ncc2ccccc21.c16cccc(Cl)c1.O=C3C5.C146CC1.N34 |
Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2C)c1 | 299574 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1cc7cc(C)c1.c18ccccc1C.C5C4=O.C37=O.N35.N46.C68 |
CC(C)c1ccc(-c2nnn(CC(=O)N3CCCCC3)n2)cc1 | 26914 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.c17nnn5n1.N14CCCCC1.C5C4=O.CC6C |
CCOc1ccccc1C=Cc1nc(CC(=O)NC2CCCC2)no1 | 1040184 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][O][Ring1][=C] | c15ccccc1C=7.C=7c1nc8no1.C16CCCC1.C8C3=O.CC4.O45.N36 |
Cc1noc(CCC(=O)NCCOc2ccccc2)n1 | 1876374 | [C][C][=N][O][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1noc7n1.c15ccccc1.C7CC3=O.C6C4.N36.O45 |
CC(NC(N)=O)C(=O)NCc1ccccc1Cl | 239241 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.CC4C3=O.C2(N)=O.N24.N35.C56 |
O=c1c2ccccc2cnn1CCc1ccccc1 | 3597 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][#Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c2ccccc2cnn13.c14ccccc1.C3C4 |
CC(CC(=O)NCc1nnc2ccccn12)NC(=O)c1ccccc1 | 384732 | [C][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18nnc2ccccn12.CC5CC3=O.c17ccccc1.C47=O.N36.C68.N45 |
CCOc1ccc(Cl)cc1CN(C)C(=O)c1ccnc(NC)c1 | 1567680 | [C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Ring1][N][C][=C][Ring1][Branch2] | c14ccc(Cl)cc18.c17ccnc6c1.N25C.C27=O.CC3.O34.C58.N6C |
O=C(CCn1ccnc1-c1cnccn1)Nc1ccccc1 | 1464670 | [O][=C][Branch2][Ring1][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | n14ccnc15.c15cnccn1.c13ccccc1.O=C2CC4.N23 |
Cc1nn(Cc2ccc(F)cc2)c2[nH]nc(NC(=O)c3ccon3)c12 | 1336243 | [C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][NH1][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][Ring2][Ring1][Branch2][=Ring1][=N] | Cc1nn7c2[nH]nc5c12.c18ccc(F)cc1.c16ccon1.C46=O.C78.N45 |
CC(=O)Nc1ccc(OCC(=O)N2CCCc3ccccc32)cc1 | 1594481 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | N15CCCc2ccccc21.c18ccc7cc1.C6C5=O.CC4=O.N48.O67 |
CCOc1cccc(OCCN2CCC(=O)CC2)c1 | 425349 | [C][C][O][C][=C][C][=C][C][Branch1][#C][O][C][C][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=C][Ring1][S] | c15cccc6c1.N17CCC(=O)CC1.C4C7.CC3.O35.O46 |
CC(C)CNC(=O)c1ccc(NC(=O)CC(F)(F)F)cc1Cl | 763762 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C][Cl] | c16ccc5cc1Cl.C3(=O)CC(F)(F)F.CC(C)C4.C26=O.N24.N35 |
Cc1cc(Cn2nnc(-c3ccc(C(N)=O)cc3)n2)on1 | 173205 | [C][C][C][=C][Branch2][Ring1][#Branch2][C][N][N][=N][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=N][Ring1][=C][O][N][=Ring2][Ring1][Ring2] | c17ccc4cc1.Cc1cc6on1.n15nnc7n1.C4(N)=O.C56 |
CC(=O)Nc1cc(NC(C)C2(C)CC2)ccc1F | 493624 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][N][C][Branch1][C][C][C][Branch1][C][C][C][C][Ring1][Ring2][=C][C][=C][Ring1][=N][F] | c15cc6ccc1F.C17(C)CC1.CC3=O.C47C.N35.N46 |
CC(OC(=O)c1cccc(NC(=O)C2CCCO2)c1)c1ccccn1 | 1052683 | [C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c18cccc6c1.c19ccccn1.C17CCCO1.CC59.C38=O.C47=O.O35.N46 |
COC(=O)c1cccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)n1 | 1823590 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | C12%10CC3CC(CC(C3)C1)C2.c18cccc9n1.C58=O.C69=O.C7%10C.CO5.N67 |
CCN(Cc1cccc(F)c1)S(=O)(=O)NCc1c(C)noc1C | 1369231 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | N23S(=O)(=O)N4.c15cccc(F)c1.c16c(C)noc1C.CC2.C35.C46 |
COC(=O)CNc1ccc(S(=O)(=O)NC(C)C)cc1 | 460570 | [C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N] | c16ccc(S5(=O)=O)cc1.C2(=O)C3.C4(C)C.CO2.N36.N45 |
Cc1ccsc1C(=O)NCCCC(=O)N1Cc2ccccc2C1 | 1201068 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | N14Cc2ccccc2C1.Cc1ccsc16.C5CCC4=O.C36=O.N35 |
CS(=O)(=O)c1nc(C(=O)NCC(F)(F)F)c2ccccn12 | 807786 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][C][=C][N][Ring1][P][Ring1][=Branch1] | CS(=O)(=O)c1nc5c2ccccn12.C4C(F)(F)F.C35=O.N34 |
O=C(CCn1cc(Br)cn1)NCc1ccccc1 | 396383 | [O][=C][Branch1][=N][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n14cc(Br)cn1.c15ccccc1.O=C2CC4.N23.C35 |
CC(C)(C)Oc1cc(OC2CC2)c(C(N)=O)cn1 | 1475206 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][Ring1][=N] | c14cc6c7cn1.CC3(C)C.C15CC1.C7(N)=O.O34.O56 |
Cc1cnc(NCCc2ccncc2)nc1-c1cnn(C)c1 | 333540 | [C][C][=C][N][=C][Branch1][N][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | Cc1cnc4nc16.c15ccncc1.c16cnn(C)c1.C3C5.N34 |
CC(Sc1ncnc2ccsc12)C(=O)N(C)C | 391001 | [C][C][Branch1][#C][S][C][=N][C][=N][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C] | c15ncnc2ccsc12.CC4C3=O.N3(C)C.S45 |
COCCCn1ccc(NC(=O)NCc2nc(C)c(C)o2)n1 | 1713232 | [C][O][C][C][C][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1][=N][Ring1][P] | c19nc(C)c(C)o1.n18ccc7n1.C5CC8.C34=O.CO5.N37.N46.C69 |
Cc1ccc(-c2nc(C(=O)n3ncc(C#N)c3N)cs2)cc1 | 857692 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=C][S][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | C4(=O)n1ncc(C#N)c1N.Cc1ccc5cc1.c15nc4cs1 |
CC(C)c1noc(-c2ccc(NC(=O)N3CCOCC3)cc2)n1 | 982008 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][=N][Ring2][Ring1][Ring2] | c18ccc6cc1.c17noc8n1.N15CCOCC1.CC7C.C45=O.N46 |
Cc1cc(CNC(=O)C2CCN(C(=O)OCC(C)C)CC2)c(C)o1 | 1703752 | [C][C][=C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][C][Ring1][=N][=C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | Cc1cc9c(C)o1.C18CCN5CC1.C6C(C)C.C48=O.C35=O.C79.N47.O36 |
CCC(C)NC(=O)C(C)NC(=O)CSc1ccccc1 | 1661502 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.C2(=O)C5C.CCC4C.C3(=O)C6.N24.N35.S67 |
CCOC(=O)C1CCN(C(=O)c2nc3nc(C)cc(C)n3n2)CC1 | 1805621 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][C][C][Ring2][Ring1][Ring1] | c17nc2nc(C)cc(C)n2n1.C18CCN5CC1.C48=O.C57=O.CC6.O46 |
Cc1sc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N(C)C | 135132 | [C][C][S][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1sc6cc1S5(=O)=O.c17cccnc1.C36=O.N5(C)C.N34.C47 |
COc1ccc(F)c(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1 | 1304756 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | c14ccc(F)c6c1.C17CCN5CC1.S5(C)(=O)=O.C37=O.CO4.N36 |
COC(=O)NCc1ccc(NCc2nsc(N(C)C)n2)cc1 | 1341841 | [C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][P][N][C][C][=N][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][Branch2][C][=C][Ring1][S] | c1%10ccc8cc1.c19nsc7n1.C34=O.N7(C)C.CO3.N45.C5%10.N68.C69 |
CC1=C(C(=O)NCc2cccnc2)C2(CCCCCC2)OC1=O | 1776690 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][#Branch1][O][C][Ring2][Ring1][Branch1][=O] | CC1=C(C3=O)C2(CCCCCC2)OC1=O.c15cccnc1.N34.C45 |
Cn1nnnc1NCc1ccc(OCc2ccc(Cl)cc2)cc1 | 1800175 | [C][N][N][=N][N][=C][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][#C] | c17ccc4cc1.c18ccc(Cl)cc1.Cn1nnnc16.N56.C57.O34.C38 |
CCN(CC)C(=O)C1CCN(Cc2cncs2)CC1 | 1433351 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][C][=C][N][=C][S][Ring1][Branch1][C][C][Ring1][N] | C17CCN6CC1.c18cncs1.N345.C37=O.CC4.C5C.C68 |
Cc1c(CCNC(=O)Cc2cccc(OCC#N)c2)cnn1C | 1350167 | [C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][C][=N][N][Ring2][Ring1][Branch1][C] | Cc1c7cnn1C.c18cccc5c1.C3(=O)C8.C7C6.C4C#N.N36.O45 |
O=C(C1CCCCC1)N1CCN(c2cc(-n3cccn3)ncn2)CC1 | 911819 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][C][=N][Ring1][O][C][C][Ring1][P] | N14CCN5CC1.c15cc7ncn1.C16CCCCC1.n17cccn1.O=C46 |
CN(CC(=O)Nc1ccccc1)c1c(F)cccc1F | 669891 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c14c(F)cccc1F.c15ccccc1.C3C2=O.CN34.N25 |
COCCOCC(=O)N1CCCN(c2ncccc2C#N)CC1 | 778044 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][#C] | N13CCCN7CC1.c17ncccc1C#N.C6C3=O.C4C5.CO4.O56 |
CCOc1ccccc1-c1cn2nc(COC)sc2n1 | 164981 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][N][=C][Branch1][Ring2][C][O][C][S][C][Ring1][Branch2][=N][Ring1][O] | c17cn2nc6sc2n1.c15ccccc17.CC3.O35.C46.O4C |
CC1(C)CCC(CNC(=O)c2ccc3c(c2)NC(=O)CO3)CC1 | 1323466 | [C][C][Branch1][C][C][C][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1] | c16ccc2c(c1)NC(=O)CO2.CC1(C)CCC7CC1.C46=O.C57.N45 |
Cc1ccc(CN2CCOC(c3cccc(Br)c3)C2)o1 | 1433323 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][=N][O][Ring2][Ring1][Ring1] | N14CCOC6C1.c16cccc(Br)c1.Cc1ccc5o1.C45 |
CCC(C)(C)NC(=O)CN1CCN(c2cc(C)nc3ncnn23)CC1 | 407502 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][P][C][=C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][#Branch2][Ring1][Branch1][C][C][Ring1][S] | c17cc(C)nc2ncnn12.N16CCN7CC1.CCC5(C)C.C4(=O)C6.N45 |
Cc1nn(C)c2sc(C(=O)NCc3ccc(F)cc3)cc12 | 239106 | [C][C][=N][N][Branch1][C][C][C][S][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Ring2][Ring1][Ring2][=Ring1][S] | Cc1nn(C)c2sc6cc12.c17ccc(F)cc1.C46=O.N45.C57 |
CC(Oc1cccc(C(C)(C)C)c1)C(=O)N1CCC(=O)CC1 | 427431 | [C][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1] | c14cccc5c1.N12CCC(=O)CC1.CC3C2=O.C5(C)(C)C.O34 |
COc1ccc(S(=O)(=O)c2cnns2)cc1 | 45201 | [C][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1][C][=C][Ring1][=C] | c13ccc(S(=O)(=O)c2cnns2)cc1.CO3 |
CC(c1ccccc1)N1CC(c2nc(-c3cccnc3)no2)C1 | 697187 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C] | c15ccccc1.c16nc7no1.c17cccnc1.N14CC6C1.CC45 |
Cc1nn(C)c2sc(C(=O)NCCC(C)(C)C)cc12 | 1804915 | [C][C][=N][N][Branch1][C][C][C][S][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Ring2][Ring1][C][=Ring1][=C] | Cc1nn(C)c2sc5cc12.C4CC(C)(C)C.C35=O.N34 |
Cn1cccc1C(=O)NCC1COCc2c(-c3ccoc3)nnn2C1 | 1490818 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][C][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][=N][N][Ring1][#Branch2][C][Ring1][#C] | C17COCc2c8nnn2C1.Cn1cccc16.c18ccoc1.C46=O.N45.C57 |
NC(=O)COc1cccc(C(=O)NC2CCc3c(Cl)cccc32)c1 | 762549 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | N4C1CCc2c(Cl)cccc21.c16cccc7c1.NC(=O)C5.C47=O.O56 |
CCC(CC)C(=O)NCc1cn2cc(Br)ccc2n1 | 658848 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] | c15cn2cc(Br)ccc2n1.CCC(CC)C3=O.N34.C45 |
COc1ccc2c(c1)nc(CO)n2Cc1ccccc1C | 1065819 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][Ring1][C][O][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c13ccc2c(c1)nc5n24.c16ccccc1C.CO3.C5O.C46 |
O=c1ccnc(C=Cc2cc3ccccc3s2)[nH]1 | 1911604 | [O][=C][C][=C][N][=C][Branch1][S][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][NH1][Ring1][P] | C=4c1cc2ccccc2s1.O=c1ccnc(C=4)[nH]1 |
COC(=O)c1ccc(NCc2ccccc2F)nc1 | 1263398 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][#C] | c16ccc5nc1.c17ccccc1F.C36=O.CO3.N45.C47 |
CN(C)S(=O)(=O)c1cccc(NC(=O)CCc2ccncc2)c1 | 1850840 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P] | S4(=O)(=O)c1cccc5c1.c16ccncc1.C3(=O)CC6.CN4C.N35 |
COc1ccc(S(=O)(=O)Nc2ccc3[nH]ncc3c2)cc1Cl | 431755 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][Cl] | c14ccc(S5(=O)=O)cc1Cl.c16ccc2[nH]ncc2c1.CO4.N56 |
Cc1cccc(C(C)(C)CNS(=O)(=O)c2cn[nH]c2)c1 | 694310 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring2][Ring1][Ring1] | S4(=O)(=O)c1cn[nH]c1.Cc1cccc5c1.C5(C)(C)C3.N34 |
CC(C)CCC(=O)Nc1ccc(-n2cncn2)c(F)c1 | 801181 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N] | c14ccc5c(F)c1.CC(C)CCC3=O.n15cncn1.N34 |
Cc1cc(C)n(CC(C)CNC(=O)NCCc2ccncc2)n1 | 1338474 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n7n1.c18ccncc1.C7C(C)C5.C34=O.C6C8.N35.N46 |
CC1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)CC1 | 39332 | [C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1] | S5(=O)(=O)c1ccc(F)cc1.CC1CCN3CC1.C3(=O)C4.N45C |
CCc1noc(C)c1COc1ccccc1-c1nc[nH]n1 | 1464237 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][NH1][N][=Ring1][Branch1] | c14noc(C)c15.c13ccccc16.c16nc[nH]n1.CC4.C25.O23 |
Cc1c(O)ccc(C(=O)CN2CC(C)OC(C)C2)c1O | 283852 | [C][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][C][O] | Cc1c(O)ccc4c1O.N13CC(C)OC(C)C1.C4(=O)C3 |
CCn1c(-c2ccc(OCC(C)C)cc2)ccc(N)c1=O | 1246172 | [C][C][N][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][=C][Ring1][O][=C][C][=C][Branch1][C][N][C][Ring2][Ring1][C][=O] | n15c6ccc(N)c1=O.c16ccc4cc1.C3C(C)C.CC5.O34 |
CCc1cccc(NC(=O)CCn2[nH]c(=O)ccc2=O)c1 | 262023 | [C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][N][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Ring1] | n15[nH]c(=O)ccc1=O.c16cccc4c1.C3(=O)CC5.CC6.N34 |
Cn1cc(C(=O)Nc2cccnc2)c(C(F)(F)F)n1 | 1765678 | [C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][C] | Cn1cc5c6n1.c14cccnc1.C6(F)(F)F.C35=O.N34 |
COc1ccc(CC(=O)NCc2ccc(OC)nc2)c(OC)c1 | 440890 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c15ccc8c6c1.c19ccc4nc1.C8C3=O.CO5.N37.C79.O4C.O6C |
NC(=O)c1oc2ccccc2c1NS(=O)(=O)c1cccc(F)c1 | 160259 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15oc2ccccc2c14.S3(=O)(=O)c1cccc(F)c1.NC5=O.N34 |
COCC1CCCN(C(=O)c2cnc(C3CCCO3)s2)C1 | 1356774 | [C][O][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][Ring2][Ring1][C] | C17CCCN4C1.c16cnc8s1.C18CCCO1.C46=O.CO5.C57 |
COC(=O)C1CCN(C(=O)c2cc(C)n(-c3cc(C)on3)c2C)CC1 | 1547586 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=Ring1][N][C][C][C][Ring2][Ring1][Branch1] | c17cc(C)n8c1C.C16CCN5CC1.c18cc(C)on1.C46=O.C57=O.CO4 |
COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)cc1 | 119901 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc2c(c1)OCO2.c15ccc8cc1.C47=O.CO5.C68.N46 |
N#Cc1c(F)cccc1S(=O)(=O)N1CCCC1c1ccccc1 | 1178048 | [N][#C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1c(F)cccc1S2(=O)=O.N12CCCC13.c13ccccc1 |
O=C(CN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 | 1800112 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][#C] | c17nc2ccccc2[nH]1.c16ccc7cc1.N15CCOCC1.O=C4C5.N46 |
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