SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)CC(CNC(=O)C1CC1C)NC(=O)C1CC1C | 994626 | [C][C][Branch1][C][C][C][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C] | CC(C)CC4C5.C16CC1C.C17CC1C.C26=O.C37=O.N25.N34 |
CC(=O)N1CCC(c2noc(C3CCC(=O)N3)n2)CC1 | 299811 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=N][O][C][Branch1][O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][Ring1][O][C][C][Ring1][P] | N14CCC6CC1.c16noc5n1.C15CCC(=O)N1.CC4=O |
COc1ccc(NC(=O)c2ccc(C)nc2)cc1OC1CCCC1 | 1803108 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=C][Ring1][S][O][C][C][C][C][C][Ring1][Branch1] | c15ccc7cc16.c18ccc(C)nc1.C14CCCC1.C38=O.CO5.N37.O46 |
CN1CC2(CCN(C(=O)c3cccn(C)c3=O)CC2)CC1=O | 1156453 | [C][N][C][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring1][S][C][C][Ring2][Ring1][Ring2][=O] | CN1CC2(CCN4CC2)CC1=O.c15cccn(C)c1=O.C45=O |
Cc1cc2c(N)cccc2c(C(=O)NCCc2ccccc2)n1 | 1531156 | [C][C][=C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc2c(N)cccc2c5n1.c16ccccc1.C35=O.C4C6.N34 |
COc1ccccc1-c1ccc(CC2CCCN(C(C)=O)C2)cn1 | 1873349 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][P][C][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][=Branch2][C][=N][Ring1][S] | c14ccccc17.c17ccc6cn1.C15CCCN3C1.C3(C)=O.CO4.C56 |
NC(=O)C1CCN(C(=O)Cc2ccc3c(c2)CCC3)CC1 | 441404 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | c16ccc2c(c1)CCC2.C15CCN4CC1.C4(=O)C6.NC5=O |
CC(CCCO)NC(=O)N1CCC(C(O)c2ccc(F)cc2)CC1 | 1315680 | [C][C][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N14CCC6CC1.c17ccc(F)cc1.CC5CCCO.C34=O.C67O.N35 |
NC(=O)c1cccc(CNC(=O)c2cccc(Cl)c2Cl)c1 | 381869 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C] | c16cccc(Cl)c1Cl.c15cccc7c1.NC5=O.C36=O.C47.N34 |
CC(=O)Nc1ccc(Oc2ncc(-c3ccc(F)cc3)cn2)cc1 | 48253 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | c17ccc6cc1.c15ncc8cn1.c18ccc(F)cc1.CC4=O.N47.O56 |
CCn1cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cn1 | 1070835 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=N][C][=N][Ring2][Ring1][Ring2] | N14CCN5CC1.c15ccc(Cl)cn1.n17cc6cn1.C46=O.CC7 |
CCS(=O)(=O)N1CCCC(C(=O)Nc2cccc(C(C)=O)c2)C1 | 205061 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][Ring2][Ring1][C] | N14CCCC6C1.c15cccc7c1.CCS4(=O)=O.C36=O.C7(C)=O.N35 |
CCSc1nnc(N)n1CC(=O)Nc1ccc(F)cc1 | 52480 | [C][C][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16nnc(N)n15.c14ccc(F)cc1.C5C2=O.CC3.S36.N24 |
CC(C)(CNC(=O)CCc1nc2ncccc2[nH]1)c1ccncc1 | 1917891 | [C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15nc2ncccc2[nH]1.c16ccncc1.CC6(C)C4.C3(=O)CC5.N34 |
O=C(Cn1nnn(-c2ccccc2Cl)c1=O)c1ccc[nH]1 | 201408 | [O][=C][Branch2][Ring1][Branch1][C][N][N][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][=O][C][=C][C][=C][NH1][Ring1][Branch1] | n14nnn5c1=O.c15ccccc1Cl.c13ccc[nH]1.O=C3C4 |
CNS(=O)(=O)c1ccc(Oc2cccc(C(F)(F)F)n2)cc1 | 981064 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][=C][Ring1][P] | S5(=O)(=O)c1ccc4cc1.c13cccc6n1.C6(F)(F)F.CN5.O34 |
C=CCNC(=O)Nc1ccccc1C(=O)N(CC)CC | 666494 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C] | c18ccccc19.C=CC5.C23=O.C49=O.N467.N25.N38.C6C.C7C |
C=CCNC(=O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1 | 116461 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][C][Cl][C][Ring1][O][=N][Ring1][=C] | c15cn2cc6cc(Cl)c2n1.C6(F)(F)F.C=CC4.C35=O.N34 |
COC(=O)CNC(=O)N1CCCC1c1ccco1 | 282550 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | N14CCCC16.c16ccco1.C2(=O)C5.C34=O.CO2.N35 |
Cc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 | 18229 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1nc2ccccc2c(=O)n13.c13cccc(Cl)c1 |
Cc1ccc(OCCC(=O)N(C)CCO)c(C)c1 | 495848 | [C][C][=C][C][=C][Branch1][#C][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][Branch1][C][C][=C][Ring1][P] | Cc1ccc4c(C)c1.C3CC2=O.N25C.C5CO.O34 |
O=C(Nc1ccccc1)C1CCCN(c2nnc3ccccn23)C1 | 876926 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][#C] | c15nnc2ccccn12.C17CCCN5C1.c16ccccc1.O=C47.N46 |
CCN(C(=O)Cn1cnc2ccccc21)C1CCCCC1 | 832709 | [C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1] | n16cnc2ccccc21.C15CCCCC1.C3(=O)C6.N345.CC4 |
CC1CCCC(C)N1C(=O)Cn1nc(-c2ccncc2)oc1=O | 1609249 | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O] | CC1CCCC(C)N13.n14nc5oc1=O.c15ccncc1.C3(=O)C4 |
COc1cccc(C2CC2C(=O)Nc2ccc3c(c2)COC3)c1 | 1407658 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c16ccc2c(c1)COC2.c15cccc8c1.C18CC17.C47=O.CO5.N46 |
CC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1 | 18684 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c16ccc7cc1.c18ccccc1.CC3=O.C47=O.C5C8.N36.N45 |
Cc1nn(C)c(=O)c2nn(-c3ccccc3Cl)c(C)c12 | 314766 | [C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][Ring1][=N] | Cc1nn(C)c(=O)c2nn4c(C)c12.c14ccccc1Cl |
CS(=O)(=O)NCCC(=O)NCC1CC=CCC1 | 678345 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][C][Ring1][=Branch1] | C16CC=CCC1.C3CC2=O.CS5(=O)=O.N35.N24.C46 |
C=CCN(CC=C)C(=O)c1cnc(-c2ccc(C)cc2)nc1N | 1138161 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][N] | c16cnc7nc1N.c17ccc(C)cc1.C=CC4.N345.C5C=C.C36=O |
CC(NC(=O)NC1(CO)CCCC1)c1cccs1 | 1923136 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1] | C157CCCC1.c16cccs1.CC46.C23=O.N24.N35.C7O |
CC1CC1c1ccc(CCC(=O)NCc2nnc3n2CCCCC3)o1 | 1643092 | [C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][O][Ring2][Ring1][Branch1] | c17nnc2n1CCCCC2.c18ccc6o1.C6CC4=O.CC1CC18.N45.C57 |
O=C(c1ccc(-n2ccnc2)nc1)N1CCCC2CCCCC21 | 985337 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCC2CCCCC21.c14ccc5nc1.n15ccnc1.O=C34 |
COc1ccc(C(=O)CNC(=O)C2CCCC2)cc1OC | 710611 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][P][O][C] | c14ccc8cc15.C17CCCC1.C8(=O)C6.C37=O.CO4.N36.O5C |
Cc1ccsc1C(=O)Nc1cc(S(C)(=O)=O)ccc1Cl | 962616 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl] | c13cc(S(C)(=O)=O)ccc1Cl.Cc1ccsc14.C24=O.N23 |
O=C(CCn1cncn1)NCC1(c2ccccc2)CCCC1 | 757132 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] | C167CCCC1.c17ccccc1.O=C3CC5.n15cncn1.N34.C46 |
Cc1c(NC(=O)c2nc[nH]n2)c(=O)n(-c2ccccc2)n1C | 126298 | [C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][C] | Cc1c4c(=O)n6n1C.c16ccccc1.c15nc[nH]n1.C35=O.N34 |
Cc1cc(C(=O)C(C)N(C)CCC#N)c(C)n1Cc1ccco1 | 1199488 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][C][C][C][C][C][#N][=C][Branch1][C][C][N][Ring1][S][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc4c(C)n15.C4(=O)C2C.c16ccco1.C3CC#N.N23C.C56 |
COC(=O)Cn1c(CNC(=O)c2ccccc2F)nc2ccccc21 | 523028 | [C][O][C][=Branch1][C][=O][C][N][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n17c8nc2ccccc21.c16ccccc1F.C3(=O)C7.C46=O.CO3.C58.N45 |
COc1ccccc1C(O)CNC(=O)c1ccccc1Cl | 556055 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13ccccc16.c15ccccc1Cl.C6(O)C4.C25=O.CO3.N24 |
COCC(C)NC(=O)Nc1ccccc1C(=O)NC(C)(C)C | 1199476 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c18ccccc19.C5C6C.C7(C)(C)C.C23=O.C49=O.CO5.N26.N38.N47 |
Cc1nn(CC(O)c2cccc(F)c2)c(=O)c2ccccc12 | 725555 | [C][C][=N][N][Branch1][P][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | Cc1nn3c(=O)c2ccccc12.c14cccc(F)c1.C3C4O |
O=C(Nc1ccc2[nH]cnc2c1)C1CC(=O)N(c2ccccc2)C1 | 522816 | [O][=C][Branch1][#C][N][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | c14ccc2[nH]cnc2c1.C15CC(=O)N6C1.c16ccccc1.O=C35.N34 |
O=C1CC(c2ccc(F)cc2)Cc2nc(NCC3CCCO3)ncc21 | 55601 | [O][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=N][C][=C][Ring1][=N][Ring2][Ring1][Branch2] | O=C1CC7Cc2nc5ncc21.c17ccc(F)cc1.C16CCCO1.N45.C46 |
O=C(CCNC(=O)c1ccsc1)NCc1cc2ccccc2o1 | 785749 | [O][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c18cc2ccccc2o1.O=C3CC5.c17ccsc1.C47=O.N45.N36.C68 |
CC1CC(C)CN(C(=O)Cn2cc(C#N)c3ccccc32)C1 | 726121 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][Branch1] | n15cc(C#N)c2ccccc21.CC1CC(C)CN4C1.C4(=O)C5 |
CNC(=O)CN1CCN(C(=O)C(O)c2ccccc2)CC1 | 1197179 | [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | N15CCN4CC1.c16ccccc1.C4(=O)C6O.C3(=O)C5.CN3 |
CC(C)(C)c1ncc(NC(=O)N2CCCCCC2)cn1 | 1850360 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=N][Ring1][S] | c16ncc5cn1.N14CCCCCC1.CC6(C)C.C34=O.N35 |
CN(CCOCC1CC1)S(=O)(=O)c1ccc2oc(=O)ccc2c1 | 1730604 | [C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O] | S6(=O)(=O)c1ccc2oc(=O)ccc2c1.CN56.C5C3.C17CC1.O34.C47 |
CCc1ccccc1CNC(=O)Nc1c(C)noc1CC | 1907328 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C] | c17ccccc18.c15c(C)noc16.C23=O.CC7.C48.N24.N35.C6C |
Cc1cc(C)n(-c2ccc(NC(=O)c3nccnc3N)cn2)n1 | 375310 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][=N][Ring1][S][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n7n1.c17ccc5cn1.c16nccnc1N.C46=O.N45 |
CCN(Cc1cccc(C)c1)C(=O)c1cccnc1OC | 1084508 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C] | c17cccc(C)c1.c16cccnc13.N245.C26=O.CC4.C57.O3C |
CC(Cc1cccc(Cl)c1)NC(=O)NCCCC(N)=O | 559827 | [C][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][=O] | c16cccc(Cl)c1.C5CCC(N)=O.CC4C6.C23=O.N24.N35 |
CCN(CC)c1ccc(C(=O)NCCC(=O)N2CCCCC2)cc1 | 905918 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc9cc1.N14CCCCC1.C7CC4=O.N568.C39=O.CC5.C6C.N37 |
CC(C)Oc1ccccc1NC(=O)N1CCCC(N2CCCC2=O)C1 | 1695124 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][N] | c16ccccc17.N14CCCC8C1.N18CCCC1=O.CC5C.C34=O.O56.N37 |
Cc1cc(Br)cnc1NC(=O)c1cccc(F)c1 | 1692815 | [C][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1cc(Br)cnc13.c14cccc(F)c1.C24=O.N23 |
Cc1noc(C)c1CN1C(=O)C(C)Nc2ccccc21 | 795237 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | C3N1C(=O)C(C)Nc2ccccc21.Cc1noc(C)c13 |
CCCCn1nc(C(=O)Nc2ccc(F)cc2)ccc1=O | 217330 | [C][C][C][C][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring1][S][=O] | n16nc5ccc1=O.c14ccc(F)cc1.CCCC6.C35=O.N34 |
CCC(=O)Nc1ccc(NC(=O)NC(C)C(C)C)cc1C | 640323 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][#C][C] | c16ccc7cc1C.C5(C)C(C)C.CCC2=O.C34=O.N26.N37.N45 |
Cc1nc(C2CCN(C(=O)C(C)Sc3ccccn3)CC2)no1 | 1278194 | [C][C][=N][C][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][P][=N][O][Ring2][Ring1][=Branch1] | C17CCN4CC1.Cc1nc7no1.c16ccccn1.C4(=O)C5C.S56 |
CC(C)CNC(=O)c1cc(S(=O)(=O)N(C)C(C)C)ccc1Cl | 926236 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][Cl] | c16cc(S5(=O)=O)ccc1Cl.CC(C)C3.C26=O.N45C.C4(C)C.N23 |
Cc1ccc(C(=O)N2CCN(C(=O)COCc3ccccc3)CC2)o1 | 947586 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][O][Ring2][Ring1][Branch2] | N14CCN5CC1.Cc1ccc8o1.c19ccccc1.C5(=O)C6.C48=O.O67.C79 |
Cc1ccc2ncc(C(=O)N3CCN(C(C)C)CC3)c(=O)n2c1 | 1070504 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccc2ncc6c(=O)n2c1.N14CCN5CC1.C46=O.C5(C)C |
O=C(COc1cccc(-c2nnco2)c1)Nc1ccccc1 | 407726 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc7c1.c16ccccc1.c17nnco1.O=C3C4.O45.N36 |
COCCCN(C)C(=O)Nc1ccc(C)cc1C | 1660444 | [C][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | c16ccc(C)cc1C.C4CC5.N25C.C23=O.CO4.N36 |
COc1cccc(OC)c1COC(=O)c1ccoc1 | 1286401 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] | c14cccc5c17.c16ccoc1.C26=O.CO4.O5C.C37.O23 |
CC(C)COCCNC(=O)c1cccc(-n2cccc2)c1 | 760400 | [C][C][Branch1][C][C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O] | c17cccc8c1.n18cccc1.CC(C)C4.C5C6.C37=O.O45.N36 |
COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1Cl | 1032991 | [C][O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][Cl] | c13cc(S5(=O)=O)c4cc1Cl.c16ccccc1.CO3.N56.O4C |
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccoc1 | 442304 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][C][=C][O][C][=Ring1][Branch1] | c15ccc7cc1.N14CCCC1.c16ccoc1.O=C36.C47=O.N35 |
CCC(C)C(NC(N)=O)C(=O)NC1CC1c1cccc(Cl)c1 | 1163089 | [C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | CCC(C)C4C3=O.c16cccc(Cl)c1.C15CC16.C2(N)=O.N24.N35 |
CC(NC(=O)c1ccn(C(F)F)n1)c1cccc(-n2cccc2)c1 | 63245 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][N][=Ring1][Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O] | c17cccc8c1.c15ccn6n1.n18cccc1.CC47.C35=O.C6(F)F.N34 |
CC(NC(=O)NCC(C)(C)c1ccncc1)C(=O)N1CCCCC1 | 1743487 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c17ccncc1.N14CCCCC1.CC5C4=O.C6C7(C)C.C23=O.N25.N36 |
OCC#Cc1ccc(OCCc2ccccc2)cc1 | 490815 | [O][C][C][#C][C][=C][C][=C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C] | OCC#Cc1ccc4cc1.c15ccccc1.C3C5.O34 |
Cc1noc(NCc2csc3ccccc23)c1C | 1724698 | [C][C][=N][O][C][Branch1][S][N][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][S][C] | c16csc2ccccc12.Cc1noc5c1C.N45.C46 |
O=C(Cn1cccnc1=O)Nc1ccc(N2CCOCC2)nc1 | 443725 | [O][=C][Branch1][O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N] | n16cccnc1=O.c15ccc4nc1.N14CCOCC1.O=C3C6.N35 |
CCN(CC)C(=O)CN1c2ccccc2-c2ccccc2S1(=O)=O | 106165 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C][=Branch1][C][=O][=O] | N16c2ccccc2-c2ccccc2S1(=O)=O.C3(=O)C6.N345.CC4.C5C |
Cn1c(=O)n(C)c2cc(CCCn3cc(N)cn3)ccc21 | 1119944 | [C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][=C][C][C][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring2] | Cn1c(=O)n(C)c2cc5ccc21.n14cc(N)cn1.C5CC4 |
CCOC(=O)c1ccc(NC(=O)c2cccnc2N2CCCC2)cc1 | 278999 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c18ccc7cc1.c19cccnc16.N16CCCC1.C38=O.C49=O.CC5.O35.N47 |
CN(CC(=O)NC(C)(C)C)C(=O)c1cccc(OCC(F)F)n1 | 1339232 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | c18cccc5n1.C6C2=O.C7(C)(C)C.C4C(F)F.CN36.C38=O.N27.O45 |
COc1ccc(-c2cc(C3(O)CCOC(C)(C)C3)on2)cc1 | 1599418 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][=C][Branch2][Ring1][C][C][Branch1][C][O][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][O][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | C15(O)CCOC(C)(C)C1.c14ccc6cc1.c16cc5on1.CO4 |
COc1ccc(C(NC(=O)COc2ccccc2O)C(C)C)cc1 | 1755013 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.c16ccccc1O.C78C(C)C.C3(=O)C4.CO5.N37.O46 |
O=C(Cc1cccc(F)c1F)N1CCC(n2cncn2)CC1 | 1297681 | [O][=C][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][O] | c14cccc(F)c1F.N13CCC5CC1.n15cncn1.O=C3C4 |
CC(=O)Nc1ccc(CN2CC(C)OCC2C)cc1 | 1420053 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][N][C][C][Branch1][C][C][O][C][C][Ring1][#Branch1][C][C][=C][Ring1][#C] | N14CC(C)OCC1C.c15ccc6cc1.CC3=O.N35.C46 |
CC(C)n1nccc1NC(=O)Nc1cccc2ccc(O)cc12 | 1488353 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][O][Ring1][#Branch1] | c16cccc2ccc(O)cc12.n17nccc15.CC7C.C34=O.N35.N46 |
CCc1onc(C)c1NC(=O)c1csc(-c2ccoc2)n1 | 1326906 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2] | c16onc(C)c14.c15csc7n1.c17ccoc1.C35=O.CC6.N34 |
Cc1ccc(N2CCCC2=O)cc1NC(=O)N1CCC(F)(F)CC1 | 1506833 | [C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2] | Cc1ccc6cc15.N14CCC(F)(F)CC1.N16CCCC1=O.C34=O.N35 |
Cc1cc(CN(C)C(=O)NCc2csc3ccccc23)no1 | 808949 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch1] | c19csc2ccccc12.Cc1cc8no1.N46C.C45=O.C68.N57.C79 |
CCCn1nnnc1Cn1nnc2ccccc2c1=O | 160840 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n14nnc2ccccc2c1=O.n13nnnc15.CCC3.C45 |
CC(C)NC(=O)N1CCOC(c2ccccc2Cl)C1 | 982273 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N] | N14CCOC6C1.c16ccccc1Cl.CC5C.C34=O.N35 |
CC(C)n1ccc(C(=O)Nc2cc3ccccc3oc2=O)n1 | 568975 | [C][C][Branch1][C][C][N][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][=N][Ring2][Ring1][Ring1] | c15cc2ccccc2oc1=O.n17ccc6n1.CC7C.C46=O.N45 |
Cc1nc2ccc(N)cn2c1CC(=O)NCC(C)C | 1114782 | [C][C][N][=C][C][=C][C][Branch1][C][N][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C] | Cc1nc2ccc(N)cn2c15.C5C3=O.C4C(C)C.N34 |
O=C(CSc1ncn[nH]1)NCc1cccs1 | 121066 | [O][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][N][C][C][=C][C][=C][S][Ring1][Branch1] | c16ncn[nH]1.c15cccs1.O=C2C4.S46.N23.C35 |
Cc1nncn1CCNC(=O)c1cccc(-c2ccoc2)c1 | 1376967 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O] | c15cccc7c1.Cc1nncn16.c17ccoc1.C6C4.C35=O.N34 |
CCOC(=O)COC(=O)c1cnc2ccc(C)cn12 | 1390226 | [C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1] | c17cnc2ccc(C)cn12.C3(=O)C6.C47=O.CC5.O35.O46 |
CCc1onc(C)c1NC(=O)NC(C)(CO)C1CCCCC1 | 1327717 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][C][C][C][Ring1][=Branch1] | c16onc(C)c15.C17CCCCC1.C47(C)CO.C23=O.CC6.N25.N34 |
CCc1ccccc1NC(=O)c1cccnc1N(C)C | 1631147 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C] | c16ccccc14.c15cccnc13.C25=O.N3(C)C.CC6.N24 |
COc1ccc2cc(C(=O)NCC(C)N3CCOCC3)[nH]c2c1 | 416852 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][NH1][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2cc8[nH]c2c1.N17CCOCC1.C6C7C.C48=O.CO5.N46 |
CN(C)C(=O)CN1C(=O)CCC2C1CCN2Cc1cccs1 | 1492138 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][C][N][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | N15C(=O)CCC2C1CCN24.c16cccs1.C3(=O)C5.CN3C.C46 |
COC(=O)CCCN(C)C(=O)c1occc1-c1ccccc1 | 1876369 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CCC4.c15occc16.c16ccccc1.N34C.C35=O.CO2 |
O=C(CNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCCC1 | 1814642 | [O][=C][Branch2][Ring1][#Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C][Ring1][Branch1] | S4(=O)(=O)c1ccccc15.N12CCCC1.O=C2C3.C5(F)(F)F.N34 |
CCn1cnc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O | 1036159 | [C][C][N][C][=N][C][=C][Branch2][Ring1][=Branch2][N][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][N][Ring1][N][Ring1][S][C][Ring2][Ring1][Ring2][=O] | n15cnc2c(nnc3c6cnn32)c1=O.c16ccc(Cl)cc1.CC5 |
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