SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CN(CC(=O)N1CCC1c1ccccc1)S(C)(=O)=O | 691697 | [C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccccc1.N12CCC15.C3C2=O.S4(C)(=O)=O.CN34 |
COc1cc(OC)c(NC(=O)CC2(O)CCCCC2)cc1F | 1303915 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][F] | c14cc5c6cc1F.C17(O)CCCCC1.C3(=O)C7.CO4.O5C.N36 |
CCn1cnnc1CNC(=O)Cc1coc2c(C)c(C)ccc12 | 1829845 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=C][Ring1][O][Ring1][Branch2] | c17coc2c(C)c(C)ccc12.n15cnnc16.C3(=O)C7.CC5.C46.N34 |
COC(=O)CNC(=O)c1csc(-c2ccccc2)n1 | 236389 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c16csc7n1.c17ccccc1.C3(=O)C5.C46=O.CO3.N45 |
O=S(=O)(C1CC1)N1CC(c2nc(-c3ccccn3)no2)C1 | 696747 | [O][=S][=Branch1][C][=O][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C] | O=S4(=O)C1CC1.c16nc5no1.c15ccccn1.N14CC6C1 |
CCCN(Cc1ncc(C(C)C)o1)S(=O)(=O)N1CCCCC1 | 1280188 | [C][C][C][N][Branch1][S][C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | N23S(=O)(=O)N1CCCCC1.c14ncc5o1.CCC2.C5(C)C.C34 |
O=C(COC(=O)Cc1c(Cl)cccc1Cl)NCC(F)(F)F | 131965 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][Branch1][C][F][Branch1][C][F][F] | c16c(Cl)cccc1Cl.C5C(F)(F)F.O=C3C4.C2(=O)C6.O24.N35 |
CS(=O)(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 | 703281 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C] | c15nc2ccccc2[nH]1.N14CCCC5C1.CS4(=O)=O |
CC(C)(NC(=O)CNC(=O)c1ccsc1)c1ccc(F)cc1 | 1544813 | [C][C][Branch1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.c16ccsc1.CC47C.C2(=O)C5.C36=O.N24.N35 |
CC(C)n1c(-c2ccccc2N)nc2cccnc21 | 1246569 | [C][C][Branch1][C][C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][S] | n13c4nc2cccnc21.c14ccccc1N.CC3C |
Cn1cc(CCC(=O)Nc2cc(C(C)(C)C)ccc2O)cn1 | 750867 | [C][N][C][=C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][O][C][=N][Ring2][Ring1][Branch1] | c14cc6ccc1O.Cn1cc5cn1.C5CC3=O.C6(C)(C)C.N34 |
CS(=O)(=O)NCCC(=O)N1CCCC(c2ccccc2)CC1 | 904792 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N13CCCC6CC1.c16ccccc1.C4CC3=O.CS5(=O)=O.N45 |
CCCC(=O)N1CCN(C(=O)c2cn3ccncc3n2)CC1 | 1083679 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][C][=C][N][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][C][Ring1][P] | c16cn2ccncc2n1.N14CCN5CC1.CCCC4=O.C56=O |
Cc1cccc2c1CCNC2CCc1ccccc1 | 1795358 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cccc2c1CCNC2CC3.c13ccccc1 |
Cn1c(CSc2ncnc3ccccc23)cc(=O)n(C)c1=O | 177834 | [C][N][C][Branch1][P][C][S][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c5cc(=O)n(C)c1=O.c16ncnc2ccccc12.C45.S46 |
COc1cccc2c1OCC(NC(=O)c1scnc1C)C2 | 1151959 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][Ring1][#C] | c14cccc2c1OCC5C2.c16scnc1C.C36=O.CO4.N35 |
CN(C)C(=O)c1cccc(-c2ccccc2C#N)c1 | 1283733 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][Ring1][=C] | c15ccccc1C#N.c14cccc5c1.CN3C.C34=O |
CCNC(=O)CN(CC)C(=O)c1cc(C(C)C)nn1CC | 1643417 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Ring1][Branch2][C][C] | c17cc9nn18.C2(=O)C5.N356.C37=O.C9(C)C.CC4.N24.C6C.C8C |
O=C(Cc1ccc(F)cc1)NCCNC(=O)c1ccc2cc[nH]c2n1 | 1168272 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2] | c17ccc2cc[nH]c2n1.c18ccc(F)cc1.O=C3C8.C5C6.C47=O.N35.N46 |
Cn1nc(C(=O)OCc2ccc(-c3ccccc3)cc2)ccc1=O | 1800906 | [C][N][N][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][Ring2][Ring1][=Branch1][=O] | Cn1nc6ccc1=O.c17ccc8cc1.c18ccccc1.C46=O.O45.C57 |
CCN(CC)C(=O)Cn1nc(-c2ccc(C)c(C)c2)ccc1=O | 784240 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][Ring1][=C][=O] | n16nc7ccc1=O.c17ccc(C)c(C)c1.C3(=O)C6.N345.CC4.C5C |
Cc1cc(C)c(NC(=O)CNC(=O)Cc2ccc(Cl)cc2)c(C)c1 | 269076 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1cc(C)c6c(C)c1.c17ccc(Cl)cc1.C3(=O)C5.C4(=O)C7.N36.N45 |
CC1C(=O)N(c2ccc(Cl)cc2)CCN1C(=O)c1ccccc1 | 1815707 | [C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1C(=O)N5CCN13.c15ccc(Cl)cc1.c14ccccc1.C34=O |
CCc1ccccc1NC(=O)c1c[nH]c2c(Cl)cccc2c1=O | 432310 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O] | c15c[nH]c2c(Cl)cccc2c1=O.c16ccccc14.C35=O.CC6.N34 |
COc1ccc(F)cc1NC(=O)c1cc(C)n(C(C)C)c1C | 1431315 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][C] | c13ccc(F)cc14.c15cc(C)n6c1C.C25=O.C6(C)C.CO3.N24 |
CC(=O)c1cc(CC(=O)NCc2cc(F)cc(F)c2)cs1 | 340296 | [C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][S][Ring2][Ring1][C] | c17cc(F)cc(F)c1.c15cc6cs1.C6C3=O.CC5=O.N34.C47 |
COc1ccc(CNC(=O)c2cccc(NS(C)(=O)=O)c2)cc1 | 205277 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc9cc1.c18cccc7c1.S6(C)(=O)=O.C38=O.CO4.C59.N35.N67 |
O=C(N=c1[nH]c2ccccc2n1-c1ccccc1)C1COCCO1 | 620913 | [O][=C][Branch2][Ring1][#Branch1][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][O][Ring1][=Branch1] | O=C3N=c1[nH]c2ccccc2n14.c14ccccc1.C13COCCO1 |
O=C(Nc1ccccc1-n1ccnc1)c1ccc2c(c1)OCCCO2 | 612789 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c15ccc2c(c1)OCCCO2.c14ccccc16.n16ccnc1.O=C35.N34 |
CN(Cc1cccc(O)c1)C(=O)C(c1ccccc1)n1cccn1 | 811508 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1] | c15cccc(O)c1.c16ccccc1.C2(=O)C46.n14cccn1.CN23.C35 |
Nc1ccc2[nH]nc(C(=O)Nc3ncccn3)c2c1 | 646438 | [N][C][=C][C][=C][NH1][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][C] | Nc1ccc2[nH]nc6c2c1.c15ncccn1.C46=O.N45 |
Cc1ccc(F)cc1NC(=O)C(C)N1CCN(c2ncccn2)CC1 | 383683 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | Cc1ccc(F)cc16.N14CCN5CC1.c15ncccn1.C3(=O)C4C.N36 |
CCN(CC)C(=O)c1cc2cc(OC)ccc2oc1=O | 222553 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][Ring1][N][=O] | c17cc2cc4ccc2oc1=O.N356.C37=O.CC5.C6C.O4C |
COc1ccccc1-n1nc(CC#N)c(=O)cc1C | 1579453 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][Ring2][C][C][#N][C][=Branch1][C][=O][C][=C][Ring1][#Branch2][C] | n14nc3c(=O)cc1C.c12ccccc14.C3C#N.CO2 |
Cc1ccccc1NC(=O)CSc1nccn1C | 97811 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C] | Cc1ccccc14.c15nccn1C.C2(=O)C3.N24.S35 |
CCCC(C)NC(=O)C(C)Sc1nc2ccsc2c(=O)n1C | 400864 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C] | c16nc2ccsc2c(=O)n1C.CCCC4C.C3(=O)C5C.N34.S56 |
CCOc1ccc(-c2cc(C(=O)Nc3ccccn3)no2)cc1 | 394941 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16ccc9cc1.c19cc8no1.c17ccccn1.C48=O.CC5.O56.N47 |
CCOC(=O)c1cc(-c2cc(C(=O)OCC)c(C)o2)oc1C | 1800623 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring2][C][=C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][C][O][Ring1][O][O][C][=Ring1][S][C] | c17cc9oc1C.c19cc8c(C)o1.C37=O.C48=O.CC5.O35.O46.C6C |
COc1cccc(CN2CCN(C(=O)c3cc[nH]n3)C(C)C2)c1 | 1618834 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][Branch1][C][C][C][Ring1][=C][=C][Ring2][Ring1][Branch1] | N16CCN4C(C)C1.c15cccc8c1.c17cc[nH]n1.C47=O.CO5.C68 |
Cc1cc(Sc2ccccc2)ccc1NC(=O)C1CCC(=O)N1 | 1575832 | [C][C][=C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | Cc1cc6ccc14.c17ccccc1.C15CCC(=O)N1.C35=O.S67.N34 |
O=C(Cn1ccnc1)N1c2ccccc2SCC1c1ccccc1 | 1783624 | [O][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13c2ccccc2SCC15.c15ccccc1.n14ccnc1.O=C3C4 |
CC(NC(=O)c1ccccc1Cn1cncn1)c1ccc(F)c(F)c1 | 1224923 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(F)c(F)c1.c14ccccc17.n15cncn1.CC36.C24=O.N23.C57 |
COc1ccc(NC(=O)CNc2c(C)cccc2C)cn1 | 1045534 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=N][Ring2][Ring1][Ring1] | c17c(C)cccc1C.c14ccc6cn1.C3(=O)C5.CO4.N36.N57 |
COc1cc(OC)c(NC(=O)NCc2nncn2C2CC2)cc1F | 1310810 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1][F] | c15cc6c8cc1F.c19nncn1%10.C34=O.C1%10CC1.CO5.O6C.N38.N47.C79 |
Cc1nc(C2CCCN(C(=O)c3ccccc3O)C2)n[nH]1 | 1732560 | [C][C][=N][C][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#C][=N][NH1][Ring2][Ring1][Ring2] | C16CCCN4C1.c15ccccc1O.Cc1nc6n[nH]1.C45=O |
CC(Sc1ccc(-c2ccc(Cl)cc2)nn1)C(N)=O | 43699 | [C][C][Branch2][Ring1][#Branch1][S][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=N][Ring1][=N][C][Branch1][C][N][=O] | c14ccc5nn1.c15ccc(Cl)cc1.CC3C(N)=O.S34 |
CCCC(=O)N1CCCC1C(=O)N1CC(C)c2ccccc21 | 1213332 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N14CC(C)c2ccccc21.N13CCCC15.CCCC3=O.C45=O |
CC(=O)c1ccc(OCC(=O)N(C)Cc2ccc(F)cc2)cc1 | 699354 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c17ccc5cc1.c18ccc(F)cc1.C4C3=O.CC7=O.N36C.O45.C68 |
CNc1ccc(C(=O)NCc2scnc2C)cn1 | 970636 | [C][N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][S][C][=N][C][=Ring1][Branch1][C][C][=N][Ring1][S] | c15ccc6cn1.c17scnc1C.C36=O.CN5.N34.C47 |
NC(=O)C1CCCN(C(=O)CSc2cc(Cl)ccc2Cl)C1 | 392218 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][C] | c16cc(Cl)ccc1Cl.C15CCCN3C1.C3(=O)C4.NC5=O.S46 |
COC(=O)CC1CN(Cc2cnn(C(C)(C)C)c2)CCO1 | 1745158 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][O][Ring1][S] | C16CN4CCO1.c17cnn5c1.C3(=O)C6.C5(C)(C)C.CO3.C47 |
CN(C)c1ncncc1N1CCC(C(=O)NC2CCCC2)CC1 | 871528 | [C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C] | c14ncncc15.N15CCC7CC1.C16CCCC1.CN4C.C37=O.N36 |
CNC(=O)c1cc(NC(=O)NCc2ncc[nH]2)ccc1F | 1420733 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1][=C][C][=C][Ring1][S][F] | c18cc7ccc1F.c19ncc[nH]1.C38=O.C45=O.CN3.N47.N56.C69 |
CC(=O)NCCNC(=O)c1ccc(N)c(OCC(C)C)c1 | 474680 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][Ring1][N] | c18ccc(N)c5c1.C4C(C)C.CC2=O.C6C7.C38=O.N26.N37.O45 |
C=CCN(Cc1ccccc1)C(=O)c1ccc(C(=O)N(C)C)cc1 | 1709741 | [C][=C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O] | c16ccc7cc1.c18ccccc1.C=CC4.N245.C26=O.C37=O.N3(C)C.C58 |
CCc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c(N)n1 | 876726 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=N][Ring2][Ring1][Ring1] | c16cc(=O)n5c(N)n1.c14ccc(Cl)cc1.C5C3=O.CC6.N34 |
CCOc1ccccc1-n1nnc(CO)c1Cc1cccs1 | 839168 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | c13ccccc17.n17nnc4c15.c16cccs1.CC2.O23.C4O.C56 |
NC(=O)C1CCCN(c2ccc(C(=O)Oc3cccnc3)cc2)C1 | 646752 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][Branch1] | C17CCCN6C1.c16ccc8cc1.c15cccnc1.NC7=O.C48=O.O45 |
COc1ccc(NC(=O)N(C)Cc2ccco2)cc1 | 242975 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][P] | c15ccc7cc1.c18ccco1.C34=O.N46C.CO5.N37.C68 |
CC(C)C(NC(=O)Cc1ccccc1)C(=O)Nc1ccc(F)cc1 | 405425 | [C][C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC(C)C4C3=O.c15ccc(F)cc1.c16ccccc1.C2(=O)C6.N24.N35 |
CCc1ccc2c(CNc3ccc(C(N)=O)cc3)cc(=O)oc2c1 | 910394 | [C][C][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c17ccc2c8cc(=O)oc2c1.c15ccc6cc1.C6(N)=O.CC7.C48.N45 |
COCC(=O)Nc1ccc(NC(=O)NC(C)c2cc(C)oc2C)cc1 | 878065 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | c18ccc9cc1.c1%10cc(C)oc1C.C6C3=O.C45=O.C7%10C.CO6.N38.N49.N57 |
O=C(Cn1cccn1)N1CCOC(C(=O)N2CCCCCC2)C1 | 1030732 | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][#C] | N13CCOC5C1.N14CCCCCC1.n16cccn1.O=C3C6.C45=O |
COc1c(F)cc(NC(=O)NCc2cc(C#N)ccc2F)cc1F | 1707530 | [C][O][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][Branch1][F] | c15c(F)cc7cc1F.c18cc(C#N)ccc1F.C34=O.CO5.N37.N46.C68 |
COc1ccc(Cl)c(NC(=O)C2CCCN2C(=O)C(C)C)c1 | 862529 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | c15ccc(Cl)c6c1.C17CCCN14.C4(=O)C(C)C.C37=O.CO5.N36 |
Cc1nc2cc(NCc3cnc(N4CCOCC4)nc3)ccc2o1 | 1096240 | [C][C][=N][C][=C][C][Branch2][Ring1][Branch1][N][C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][=C][C][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1] | Cc1nc2cc7ccc2o1.c18cnc6nc1.N16CCOCC1.N57.C58 |
CC(=O)N(C)CC(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 | 1088183 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=C][S][Ring1][#C] | c18ccc2c(c1)CCCC2.c17nc8cs1.C6C5=O.CC4=O.N46C.N57 |
COc1ccc(CN2CCn3c(nnc3C3CC3)C2)cc1F | 1015435 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][N][C][=Branch1][O][=N][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][N][C][=C][Ring2][Ring1][Ring1][F] | N15CCn2c7nnc2C1.c14ccc6cc1F.C17CC1.CO4.C56 |
CNC(=O)C1CN(C(=O)Cc2ccccc2C)CC12CCCC2 | 1097331 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][C][C][C][C][Ring1][Branch1] | C15CN4CC12CCCC2.c16ccccc1C.C4(=O)C6.C35=O.CN3 |
COc1ccccc1CC(=O)NCC(C)(C)N1CCOCC1 | 1861785 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c13ccccc16.N15CCOCC1.C4C5(C)C.C6C2=O.CO3.N24 |
O=C(C1CCCC1)N1CCN(Cc2ccn(-c3ccccc3)n2)CC1 | 931309 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch2][Ring1][Ring1][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][C][Ring2][Ring1][C] | N14CCN5CC1.c17ccn8n1.c18ccccc1.C16CCCC1.O=C46.C57 |
O=C(C1CCN(C(=O)C2CC2c2ccco2)CC1)N1CCCCC1 | 907493 | [O][=C][Branch2][Ring1][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][S][N][C][C][C][C][C][Ring1][=Branch1] | C15CCN4CC1.N13CCCCC1.c17ccco1.C16CC17.O=C35.C46=O |
COCCNC(=O)Cn1c(C2CCCO2)cc2cccnc21 | 1785365 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=C] | n16c7cc2cccnc21.C17CCCO1.C3(=O)C6.C4C5.CO4.N35 |
COc1ccc(CN2CN=C(NS(=O)(=O)C(C)C)NC2)cc1 | 1642830 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][N][=C][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][N][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | N14CN=C(N5)NC1.c13ccc6cc1.S5(=O)(=O)C(C)C.CO3.C46 |
CCC(CC)NC(=O)c1cncn1-c1ccccc1 | 1719117 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cncn15.c15ccccc1.CCC3CC.C24=O.N23 |
CC(NC(=O)c1cccs1)C(=O)Nc1ccccc1C(C)C | 331148 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | c15ccccc17.CC4C3=O.c16cccs1.C26=O.C7(C)C.N24.N35 |
O=C(Cn1ccc(C(F)(F)F)n1)NCc1ccc(F)cc1 | 281933 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.n14ccc5n1.O=C2C4.C5(F)(F)F.N23.C36 |
Cc1ccc(C(=O)Nc2ccc(C(=O)NCC(C)C)cc2)c(C)n1 | 761006 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][=N][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] | Cc1ccc7c(C)n1.c16ccc8cc1.C5C(C)C.C37=O.C48=O.N36.N45 |
COCCn1cc(NC(=O)Cn2c(C3CC3)nc3ccccc32)cn1 | 930959 | [C][O][C][C][N][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=N][Ring2][Ring1][Branch1] | n18c9nc2ccccc21.n17cc6cn1.C4(=O)C8.C5C7.C19CC1.CO5.N46 |
CSc1ccc(CN(C)C(=O)Cc2cccc(F)c2)cc1 | 1875590 | [C][S][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc5cc1.c16cccc(F)c1.C3(=O)C6.N34C.CS7.C45 |
O=C(NCCCn1cncn1)c1cncc(Br)c1 | 563459 | [O][=C][Branch1][N][N][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cncc(Br)c1.n15cncn1.C3CC5.O=C24.N23 |
CCC(C)(C)NC(=O)c1cccnc1OCCOC | 860984 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][O][C] | c17cccnc15.CCC6(C)C.C27=O.C3C4.N26.O35.O4C |
Cc1ccc(Br)cc1NC(=O)NC(C)CCCO | 1729999 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][O] | Cc1ccc(Br)cc15.C4(C)CCCO.C23=O.N25.N34 |
COC(=O)c1noc(C(=O)Nc2ccc(Cl)cc2C)c1N | 1142065 | [C][O][C][=Branch1][C][=O][C][=N][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][N] | c15ccc(Cl)cc1C.c16noc7c1N.C36=O.C47=O.CO3.N45 |
COCCOC(=O)c1cnc(C2CCCO2)s1 | 1735574 | [C][O][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | c16cnc7s1.C17CCCO1.C4C5.C36=O.CO4.O35 |
CNC(=O)c1cnc(C=Cc2ccc(C)c(F)c2)s1 | 909817 | [C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][P][C][=C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][S][Ring1][#C] | C=5c1ccc(C)c(F)c1.c14cnc(C=5)s1.C34=O.CN3 |
CCN(CC)C(=O)c1ccc(-c2ccncc2)nc1N | 1138830 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N] | c16ccc7nc1N.c17ccncc1.N345.C36=O.CC4.C5C |
CC(=O)NC1CCCN(C(=O)CCC(C)(C)C)C1 | 1180153 | [C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] | C3(=O)CCC(C)(C)C.C14CCCN3C1.CC2=O.N24 |
OC(CNCc1cccnc1)c1ccc2c(c1)OCCO2 | 426448 | [O][C][Branch1][N][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c16cccnc1.OC5C3.N34.C46 |
CC(NC(=O)Nc1ccc(Cl)cc1)C(=O)N1CCc2ccccc21 | 1811611 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N15CCc2ccccc21.c17ccc(Cl)cc1.CC6C5=O.C34=O.N36.N47 |
COCCC(=O)Nc1cccc(N2CCCC2=O)c1 | 1004066 | [C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | c15cccc6c1.N16CCCC1=O.C4CC3=O.CO4.N35 |
O=C(Cc1cccs1)Nc1cccn2nc(C3CCC3)nc12 | 1574491 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][=C][Ring1][=N][Ring1][=Branch2] | c15cccn2nc7nc12.c16cccs1.O=C4C6.C17CCC1.N45 |
Cn1ccnc1S(=O)(=O)Cc1ccccc1F | 639610 | [C][N][C][=C][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cn1ccnc1S(=O)(=O)C2.c12ccccc1F |
CCC(C(=O)OC(C)C)n1cc(CO)c2ccccc21 | 1138536 | [C][C][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][=C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n15cc6c2ccccc21.CCC5C3=O.C4(C)C.O34.C6O |
CC(NC(=O)NCCN1CCOCC1)c1cc2ccccc2o1 | 609650 | [C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c18cc2ccccc2o1.N17CCOCC1.CC58.C34=O.C6C7.N35.N46 |
CCNC(=O)COc1ccc(NC(=O)N(C)CCC#N)cc1 | 1284303 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][=C][Ring1][#C] | c16ccc9cc1.C2(=O)C5.C8CC#N.C34=O.N48C.CC7.N27.O56.N39 |
Cc1ncsc1CCC(=O)NCc1snnc1C(C)C | 884780 | [C][C][N][=C][S][C][=Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][S][N][=N][C][=Ring1][Branch1][C][Branch1][C][C][C] | Cc1ncsc14.c15snnc16.C4CC2=O.C6(C)C.N23.C35 |
CC(C)CCNC(=O)C(N)c1cc(F)cc(F)c1 | 1262451 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c14cc(F)cc(F)c1.CC(C)CC3.C2(=O)C4N.N23 |
Cc1cc(C)nc(NC(=O)NC(C)C(C)N2CCOCC2)c1 | 1756944 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | Cc1cc7nc(C)c1.N16CCOCC1.C5(C)C6C.C34=O.N37.N45 |
O=C(c1cccc2cccnc12)N1CCc2ccccc21 | 244136 | [O][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c14cccc2cccnc12.N13CCc2ccccc21.O=C34 |
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