SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCC(NC(=O)CNC(=O)OC)c1cccc(Cl)c1 | 660551 | [C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cccc(Cl)c1.CCC57.C3(=O)C6.C24=O.N35.N46.O2C |
CC(C)(C)C(=O)NCc1nc(Cc2ccccc2)no1 | 678347 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N] | CC(C)(C)C3=O.c15nc6no1.c17ccccc1.N34.C45.C67 |
O=C(NCCNC(=O)c1c(F)cccc1F)c1nc(C2CC2)no1 | 344600 | [O][=C][Branch2][Ring1][Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] | c18c(F)cccc1F.c17nc9no1.O=C37.C5C6.C48=O.C19CC1.N35.N46 |
CC(NCc1cccnc1)C(O)c1ccc(F)c(F)c1 | 976607 | [C][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.c14cccnc1.CC2C5O.N23.C34 |
Cc1ccc2ncc(C(=O)NC3CCc4c(O)cccc43)n2c1 | 1394173 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | N5C1CCc2c(O)cccc21.Cc1ccc2ncc6n2c1.C56=O |
CCOC(=O)CCCC(=O)c1ccc(F)cc1F | 55072 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | C2(=O)CCCC4=O.c14ccc(F)cc1F.CC3.O23 |
CC(C)n1ncc2cc(C(=O)Oc3ccc(F)cc3)cnc21 | 241706 | [C][C][Branch1][C][C][N][N][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1] | n17ncc2cc6cnc21.c15ccc(F)cc1.CC7C.C46=O.O45 |
Cc1ccc(OCCN(C)C(=O)Nc2cnccc2C)cc1 | 1322278 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc6cc1.c18cnccc1C.C5C7.N37C.C34=O.O56.N48 |
CCNC(=O)CCC(=O)N1CCCC1c1ccc(C(C)C)cc1 | 1324451 | [C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | C2(=O)CCC3=O.c16ccc5cc1.N13CCCC16.C5(C)C.CC4.N24 |
CCc1nc(C)c(C(=O)N(Cc2ccc3c(c2)OCO3)C2CC2)o1 | 1555997 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1][O][Ring2][Ring1][=Branch1] | c19ccc2c(c1)OCO2.c18nc(C)c7o1.C47=O.N456.C16CC1.CC8.C59 |
CC1n2c(nc3ccccc32)S(=O)(=O)C(c2ccccc2)C1(C)O | 46896 | [C][C][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][Branch1][C][C][O] | CC1n2c(nc3ccccc32)S(=O)(=O)C4C1(C)O.c14ccccc1 |
Cc1ccccc1CN(C)C(=O)Cn1nnc(-c2cccs2)n1 | 154286 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | Cc1ccccc16.n15nnc7n1.c17cccs1.C3(=O)C5.N34C.C46 |
CCn1c(-c2nccn2CCc2cccnc2)nc2ccccc21 | 977321 | [C][C][N][C][Branch2][Ring1][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n13c6nc2ccccc21.c16nccn14.c15cccnc1.C4C5.CC3 |
CCCN(C)C(=O)NCCCc1c(C)noc1C | 1277567 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c16c(C)noc1C.C5CC6.CCC4.N24C.C23=O.N35 |
CC1CCCCN1S(=O)(=O)N1CCSc2ccc(N)cc21 | 502656 | [C][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][O] | CC1CCCCN1S(=O)(=O)N1CCSc2ccc(N)cc21 |
COCCNC(=O)Nc1ccc(OC)c(Cc2ccccc2)c1 | 587552 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C] | c18ccc6c9c1.c1%10ccccc1.C5C7.C34=O.CO5.N37.N48.O6C.C9%10 |
COc1ccc(NC(=O)c2ccncc2)c(OC)c1 | 1892 | [C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring1][P] | c14ccc6c5c1.c17ccncc1.C37=O.CO4.N36.O5C |
O=C(CSc1ccc(-c2ccncc2)nn1)c1ccc(F)cc1 | 89933 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=N][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc6nn1.c14ccc(F)cc1.c16ccncc1.O=C4C3.S35 |
COc1cc(CNc2cnn(C)c2)cc(Br)c1OC | 483471 | [C][O][C][=C][C][Branch1][=N][C][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][C][Branch1][C][Br][=C][Ring1][#C][O][C] | c13cc7cc(Br)c14.c16cnn(C)c1.CO3.C57.N56.O4C |
COc1cc(C(C)=O)ccc1OCC1CCOCC1 | 730228 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][C][C][O][C][C][Ring1][=Branch1] | c13cc5ccc14.C16CCOCC1.C5(C)=O.CO3.O24.C26 |
O=C(NCCc1nnc2n1CCCCC2)NCC1CCC1 | 568032 | [O][=C][Branch2][Ring1][C][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][Ring2] | c17nnc2n1CCCCC2.C18CCC1.O=C34.C5C7.N35.N46.C68 |
O=c1oc(=O)n(Cc2ccccc2)c2ncccc12 | 1817786 | [O][=C][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | O=c1oc(=O)n3c2ncccc12.c14ccccc1.C34 |
COC(=O)C(NC(=O)Nc1ccc(C)c(C)c1)C(C)C | 114101 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][C] | c16ccc(C)c(C)c1.C2(=O)C5C(C)C.C34=O.CO2.N35.N46 |
CC(=O)NCCCC(=O)Nc1nc(C2CC2)cs1 | 609444 | [C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2] | C5CCC4=O.c16nc7cs1.CC3=O.C17CC1.N35.N46 |
CC(=O)Nc1ccc(CN(C)C(c2ccccc2)C(F)(F)F)cc1 | 1439984 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.C58C(F)(F)F.c18ccccc1.CC3=O.N45C.N36.C47 |
CCN(CC)C(=O)CCC(=O)N(C)Cc1cc(Cl)cc(Cl)c1 | 1296216 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c17cc(Cl)cc(Cl)c1.C2(=O)CCC3=O.N245.N36C.CC4.C5C.C67 |
Cc1occc1C(=O)NC(C)(C)c1cccc(F)c1 | 1118443 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cccc(F)c1.Cc1occc14.C35(C)C.C24=O.N23 |
CC(C)C(C)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C | 79114 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][N][C] | c16nnc7n1C.c17ccc(F)cc1.CC(C)C4C.C3(=O)C5.N34.S56 |
CCOc1cccc2cc(C(C)NC(=O)c3cc(C)oc3C)oc12 | 435775 | [C][C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][O][C][Ring2][Ring1][Branch1][=Ring1][P] | c16cccc2cc9oc12.c18cc(C)oc1C.C79C.C48=O.CC5.O56.N47 |
Fc1ccc(CN2CCOC(Cn3cncn3)C2)c2ncccc12 | 957664 | [F][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][N][C][=N][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | Fc1ccc7c2ncccc12.N14CCOC6C1.n15cncn1.C47.C56 |
Cc1ccc(C(=O)COC(=O)c2ccc(C#N)cc2)cc1 | 69490 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c16ccc(C#N)cc1.Cc1ccc5cc1.C5(=O)C4.C36=O.O34 |
CC(OC(=O)c1cccnc1)C(=O)Nc1ncc(Cl)cc1Cl | 171563 | [C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c15ncc(Cl)cc1Cl.c16cccnc1.CC4C3=O.C26=O.O24.N35 |
CC1CCC(NC(=O)CNC(=O)c2ccc(F)cc2F)CC1 | 343705 | [C][C][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Branch1] | c17ccc(F)cc1F.CC1CCC6CC1.C3(=O)C5.C47=O.N36.N45 |
Cc1noc(C(C)NC(=O)COc2cc(Cl)ccc2Cl)n1 | 813322 | [C][C][=N][O][C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][Ring2] | c15cc(Cl)ccc1Cl.Cc1noc7n1.C3(=O)C4.C67C.N36.O45 |
CCC(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1 | 1587910 | [C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][P][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][Ring1][#C] | c17ccc5cc1.c14nnc6s1.CCC3=O.N5(C)C.N34.S67 |
CC1(NS(=O)(=O)c2ccc3c(c2)OCCO3)CCCC1 | 674947 | [C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][C][Ring2][Ring1][Ring1] | S5(=O)(=O)c1ccc2c(c1)OCCO2.CC14CCCC1.N45 |
CCC(=O)NCC(=O)NC(c1ccc(Cl)cc1)c1ccsc1 | 805556 | [C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][S][C][=Ring1][Branch1] | c16ccc(Cl)cc1.c17ccsc1.CCC2=O.C4C3=O.C567.N24.N35 |
Cc1ccc(CN(C)C(=O)CSc2ccc3c(c2)OCCO3)o1 | 114911 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][Ring2][Ring1][=Branch1] | c18ccc2c(c1)OCCO2.Cc1ccc7o1.C4(=O)C6.N45C.C57.S68 |
COc1ccc(OC(C)C(=O)NC2CCC(=O)NC2)cc1 | 959441 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc6cc1.C17CCC(=O)NC1.C4(C)C3=O.CO5.O46.N37 |
COc1ccc(CNC(=O)NC2CCN(c3ncccn3)CC2)cc1 | 602248 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | c16ccc%10cc1.C19CCN8CC1.c18ncccn1.C45=O.CO6.C7%10.N47.N59 |
Cc1cccc(CNC(=O)CNC(=O)CC(C)(C)C)n1 | 662570 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring1] | Cc1cccc6n1.C3(=O)CC(C)(C)C.C2(=O)C5.C46.N24.N35 |
COC(=O)C(NC(=O)Cn1cccn1)c1cc(F)ccc1F | 887496 | [C][O][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c16cc(F)ccc1F.C2(=O)C46.n15cccn1.C3(=O)C5.CO2.N34 |
COc1cccc(N2CCN(c3cc(C)nc4nc(C)nn34)CC2)c1 | 141932 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][C][C][=N][C][=N][C][Branch1][C][C][=N][N][Ring1][O][Ring1][=Branch1][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | c16cc(C)nc2nc(C)nn12.c15cccc7c1.N17CCN6CC1.CO5 |
Cc1ccc(NC(=O)NCCc2ccccn2)cc1C(F)(F)F | 587712 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][Branch1][C][F][Branch1][C][F][F] | Cc1ccc6cc18.c17ccccn1.C8(F)(F)F.C34=O.C5C7.N36.N45 |
O=C(Cn1nnc(-c2ccccc2)n1)NCCc1ccc(Cl)cc1 | 175690 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.n15nnc7n1.c17ccccc1.O=C3C5.C4C6.N34 |
COc1ncccc1CNC(=O)Cc1csc(-c2cccs2)n1 | 416504 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | c14ncccc17.c16csc8n1.c18cccs1.C3(=O)C6.CO4.C57.N35 |
O=C(c1cc2ccccc2[nH]1)N1CCC(Oc2cccnn2)CC1 | 1523980 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N] | c16cc2ccccc2[nH]1.N13CCC5CC1.c14cccnn1.O=C36.O45 |
CC(NC(=O)Cn1ccccc1=O)C(=O)NC(C)(C)C | 690123 | [C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | n16ccccc1=O.CC4C3=O.C2(=O)C6.C5(C)(C)C.N24.N35 |
O=C(CCC1CCOCC1)NCC1CN2CCCCC2CO1 | 1388037 | [O][=C][Branch1][O][C][C][C][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] | C15CN2CCCCC2CO1.C16CCOCC1.O=C3CC6.N34.C45 |
CCOC(=O)c1csc(NC(=O)c2cc(Cl)ccn2)n1 | 669902 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][=N][Ring1][#C] | c18cc(Cl)ccn1.c17csc6n1.C37=O.C48=O.CC5.O35.N46 |
O=C(NCc1ccco1)c1csc(-n2cccc2)n1 | 508293 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][S][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=N][Ring1][#Branch2] | c15csc7n1.c16ccco1.n17cccc1.O=C35.N34.C46 |
COC(=O)C1(NC(=O)c2ccn(-c3ccc(F)cc3)n2)CCCC1 | 562992 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][C][C][C][C][Ring2][Ring1][Ring2] | c19ccc(F)cc1.C168CCCC1.c17ccn9n1.C48=O.C57=O.CO4.N56 |
CCOc1cccc(C(=O)N(C)CCN2CCOCC2)c1 | 947863 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c15cccc8c1.N17CCOCC1.C38=O.N36C.C6C7.CC4.O45 |
Cc1c(C(=O)NC(C)C(=O)NC2CCCC2)cnn1C | 1661156 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=N][N][Ring2][Ring1][C][C] | Cc1c7cnn1C.C5(C)C4=O.C16CCCC1.C37=O.N35.N46 |
O=C(Cc1c[nH]c2ccccc12)NCc1nccs1 | 444389 | [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=N][C][=C][S][Ring1][Branch1] | c16c[nH]c2ccccc12.c15nccs1.O=C3C6.N34.C45 |
c1ccc2sc(N3CCN(c4cnccn4)CC3)nc2c1 | 389794 | [C][=C][C][=C][S][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c1ccc2sc5nc2c1.N15CCN6CC1.c16cnccn1 |
CC(C)c1noc(CCC(=O)NCc2ccco2)n1 | 518397 | [C][C][Branch1][C][C][C][=N][O][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][S] | c15noc6n1.C6CC3=O.c17ccco1.CC5C.N34.C47 |
Cc1cccc(OC(C)C(=O)NCC(O)c2ccncc2)c1 | 1909260 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | Cc1cccc5c1.c17ccncc1.C4(C)C3=O.C6C7O.O45.N36 |
Cc1ccc(N)c2ccnc(C(=O)NCC(C)C)c12 | 1255723 | [C][C][=C][C][=C][Branch1][C][N][C][=C][C][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C][Ring1][=N] | Cc1ccc(N)c2ccnc5c12.C4C(C)C.C35=O.N34 |
Cc1ccc(NC(=O)Cn2nc(C)c3c(C)onc3c2=O)c(C)c1 | 862808 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][O][N][=C][Ring1][=Branch1][C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | n16nc(C)c2c(C)onc2c1=O.Cc1ccc5c(C)c1.C4(=O)C6.N45 |
CCOC(=O)c1cnn(CC(C)O)c1-c1ccccc1 | 1097951 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cnn5c16.c16ccccc1.C5C(C)O.C24=O.CC3.O23 |
Cc1nn(C)c(C)c1CCNC(=O)NC(C)CC(O)c1ccccc1 | 1732574 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nn(C)c(C)c16.C5(C)CC7O.c17ccccc1.C6C4.C23=O.N24.N35 |
Cc1ccc(C)c(NC(=O)Cn2cnc3c(cnn3CCO)c2=O)c1 | 102037 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][=Branch2][C][=N][N][Ring1][Branch1][C][C][O][C][Ring1][N][=O][=C][Ring2][Ring1][Branch2] | n16cnc2c(cnn27)c1=O.Cc1ccc(C)c5c1.C4(=O)C6.C7CO.N45 |
COc1cccc(CN(C)c2ccc3nnc(C4CCCO4)n3n2)c1 | 1078590 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][N][Branch1][C][C][C][C][=C][C][=N][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][N][Ring1][#Branch2][N][=Ring1][=C][=C][Ring2][Ring1][#Branch1] | c17ccc2nnc9n2n1.c15cccc8c1.C19CCCO1.N67C.CO5.C68 |
CN1CCN(C(=O)C2CCC(=O)N2Cc2ccccc2Cl)CC1 | 336231 | [C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring2][Ring1][=Branch1] | CN1CCN3CC1.C14CCC(=O)N15.c16ccccc1Cl.C34=O.C56 |
COCCNC(=O)CNc1ncnc2ccsc12 | 185878 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1] | c17ncnc2ccsc12.C3(=O)C6.C4C5.CO4.N35.N67 |
O=C(NC1CCOCC1)c1cccnc1Nc1cccc(F)c1 | 1922126 | [O][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccnc13.c14cccc(F)c1.C15CCOCC1.O=C26.N25.N34 |
COC(=O)CNC(=O)c1ccc(NC(=O)CC2CCCC2)cc1 | 1216435 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C] | c18ccc7cc1.C19CCCC1.C3(=O)C6.C5(=O)C9.C48=O.CO3.N46.N57 |
CC(Sc1ncnc2ccccc12)C(=O)NC1CCCC1 | 78901 | [C][C][Branch1][S][S][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c16ncnc2ccccc12.CC4C3=O.C15CCCC1.S46.N35 |
CN1CCc2nc(NC(=O)c3n[nH]c4ccccc34)sc2C1 | 370547 | [C][N][C][C][C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][C][=Ring1][P][C][Ring2][Ring1][Branch1] | CN1CCc2nc6sc2C1.c17n[nH]c2ccccc12.C57=O.N56 |
C=CCNC(=O)CSc1nc(=O)ccn1C1CC1 | 1689504 | [C][=C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Branch1][C][=O][C][=C][N][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c16nc(=O)ccn15.C2(=O)C4.C=CC3.C15CC1.N23.S46 |
CCOc1ccc(NC(=O)NC(C)C(=O)NC(C)(C)C)cc1C | 953491 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][C] | c16ccc9cc1C.C7(C)C4=O.C8(C)(C)C.C23=O.CC5.O56.N29.N37.N48 |
COC(=O)C1(NC(=O)CN(C)C(=O)c2ccco2)CCC(C)CC1 | 535963 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2] | C169CCC(C)CC1.c18ccco1.C4(=O)C7.C39=O.N57C.C58=O.CO3.N46 |
COC(=O)C1=C(C(C)C)N(C(C)C)C(=O)NC1c1cccnc1 | 1112906 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1] | C2(=O)C1=C(C(C)C)N3C(=O)NC14.c14cccnc1.C3(C)C.CO2 |
O=C(Nc1ccc2occc(=O)c2c1)c1ccncc1 | 551687 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][O][C][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ccc2occc(=O)c2c1.c15ccncc1.O=C35.N34 |
CCOc1ccccc1C(=O)OCC(=O)Nc1cc(C)on1 | 1777852 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c16ccccc18.c17cc(C)on1.C5C3=O.C28=O.CC4.O46.O25.N37 |
COC(=O)c1cccc(-n2ncc(C(=O)OC)c2N)c1 | 1084813 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][N][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][N][=C][Ring1][S] | c15cccc7c1.n17ncc6c1N.C35=O.C46=O.CO3.O4C |
NC(=O)N1CCCC1C(=O)Nc1ccc(Cl)c(Br)c1 | 1308901 | [N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2] | c14ccc(Cl)c(Br)c1.N12CCCC15.NC2=O.C35=O.N34 |
O=C(CCC(=O)N1CCCC1)Nc1cc(-c2ccncc2)n[nH]1 | 1014336 | [O][=C][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O] | O=C3CCC4=O.c15cc6n[nH]1.c16ccncc1.N14CCCC1.N35 |
Cc1nn(C)cc1CN(Cc1cccnc1)Cc1cccs1 | 254052 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1nn(C)cc16.c17cccnc1.c15cccs1.N234.C26.C37.C45 |
Cc1ccc(CNC(=O)CN2CCN(C(=O)C3CCCO3)CC2)cc1 | 275714 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch2] | Cc1ccc9cc1.N17CCN5CC1.C18CCCO1.C4(=O)C7.C58=O.C69.N46 |
COc1ccc(OC)c(C(O)CNc2ccc(Cl)cn2)c1 | 1200707 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][C][Branch1][C][O][C][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c13ccc4c7c1.c16ccc(Cl)cn1.C7(O)C5.CO3.O4C.N56 |
CCOc1ccc(C2CC(c3cccs3)=Nc3nnnn32)cc1 | 68361 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc(C2CC(c3cccs3)=Nc3nnnn32)cc1.CC4.O45 |
COC(=O)CCCCNC(=O)c1nccnc1N | 678387 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N] | C2(=O)CCCC4.c15nccnc1N.C35=O.CO2.N34 |
CCN(CC1CCCO1)C(=O)c1ccc(C(N)=O)cc1 | 690005 | [C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c15ccc6cc1.C17CCCO1.N234.C25=O.C6(N)=O.CC3.C47 |
COC(=O)N1CCC(CNC(=O)c2cnc3ccccc3n2)CC1 | 1825599 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | c18cnc2ccccc2n1.N15CCC9CC1.C45=O.C68=O.CO4.C79.N67 |
Cc1cccc(C)c1OCCNC(=O)CSc1nc(C)c(C)o1 | 1841554 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1] | Cc1cccc(C)c14.c17nc(C)c(C)o1.C2(=O)C6.C3C5.O34.N25.S67 |
CNC(=O)c1ccc(OC)c(NCC(=O)NC(C)c2ccccc2)c1 | 1581293 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c19ccc5c8c1.c1%10ccccc1.C6C4=O.C39=O.C7%10C.CN3.O5C.N68.N47 |
CC(C)CNC(=O)c1cc(OCC(=O)N2CCOCC2)n(C)n1 | 782166 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][S] | c18cc6n(C)n1.N14CCOCC1.CC(C)C7.C5C4=O.C38=O.N37.O56 |
COc1ccc(-c2c(C#N)nnn2CC#N)cc1OC | 841218 | [C][O][C][=C][C][=C][Branch1][#C][C][=C][Branch1][Ring1][C][#N][N][=N][N][Ring1][#Branch1][C][C][#N][C][=C][Ring1][S][O][C] | c13ccc6cc14.c16c(C#N)nnn15.C5C#N.CO3.O4C |
C=CCc1ccc(OC(=O)c2ccc(=O)n(C)n2)c(OC)c1 | 1647219 | [C][=C][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c17ccc4c5c1.c16ccc(=O)n(C)n1.C=CC7.C36=O.O34.O5C |
Cc1cc2cc(C#N)c(NCCCNC(=O)C3CCC3)nc2cc1C | 461712 | [C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][S][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][N][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1][C] | Cc1cc2cc(C#N)c7nc2cc1C.C5CC6.C18CCC1.C48=O.N57.N46 |
CCOC(=O)c1sc(NC(=O)c2ccc(C)o2)cc1C | 190360 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][C][=Ring1][=C][C] | c17sc6cc1C.c18ccc(C)o1.C37=O.C48=O.CC5.O35.N46 |
Cc1cccc(OCCOC(=O)c2ccc(-n3cncn3)nc2)c1 | 441806 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][=C][Ring2][Ring1][#Branch1] | Cc1cccc7c1.c18ccc9nc1.n19cncn1.C5C6.C48=O.O57.O46 |
O=C(NCc1cn[nH]c1)c1cc(Cl)c2c(c1)OCCO2 | 498317 | [O][=C][Branch1][#Branch2][N][C][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] | c15cc(Cl)c2c(c1)OCCO2.c16cn[nH]c1.O=C35.N34.C46 |
CCC(C)N(C)C(=O)Nc1cc(OC)c(OC)cc1Br | 662964 | [C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Br] | c17cc4c5cc1Br.CCC6C.N26C.C23=O.N37.O4C.O5C |
CN(C1CCCCC1)S(=O)(=O)NCCc1c[nH]c2ccccc12 | 1880145 | [C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15c[nH]c2ccccc12.CN4S(=O)(=O)N3.C14CCCCC1.C3C5 |
CCCCC(=O)NCCN1CCN(C(=O)c2ccsc2)CC1 | 593942 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N] | N16CCN4CC1.CCCCC3=O.c17ccsc1.C5C6.C47=O.N35 |
COc1ccc(C(=O)Nc2ccccc2N2CC(C)OC(C)C2)nn1 | 1715620 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][N][=N][Ring2][Ring1][#Branch1] | N16CC(C)OC(C)C1.c14ccc7nn1.c15ccccc16.C37=O.CO4.N35 |
O=C(Nc1cccc(Br)c1)N1CCOCC1C1CC1 | 1359986 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c14cccc(Br)c1.N13CCOCC15.O=C23.C15CC1.N24 |
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