SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COCCNC(=O)CSc1ccccc1C(=O)N1CCCC1 | 562711 | [C][O][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c18ccccc17.N13CCCC1.C2(=O)C6.C4C5.C37=O.CO4.N25.S68 |
CCN(CC)S(=O)(=O)c1ccc(C#N)c(C#N)c1 | 1241708 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch2] | S4(=O)(=O)c1ccc(C#N)c(C#N)c1.N234.CC2.C3C |
CN(CCc1ccccn1)S(=O)(=O)c1ccc2c(c1)CCC2 | 1829862 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | S4(=O)(=O)c1ccc2c(c1)CCC2.c15ccccn1.CN34.C3C5 |
CC(C)CCNC(=O)CC1Sc2ncccc2N(C)C1=O | 868940 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][O][=O] | C15Sc2ncccc2N(C)C1=O.CC(C)CC4.C3(=O)C5.N34 |
OCc1cc(-c2ccc(N3CCCC3)nn2)ccc1F | 882002 | [O][C][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=N][Ring1][O][=C][C][=C][Ring1][P][F] | c15cc6ccc1F.c16ccc4nn1.N14CCCC1.OC5 |
CCOCCC(=O)Nc1cccc(Oc2ccccc2)c1 | 1193857 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N] | c18cccc6c1.c17ccccc1.C5CC3=O.CC4.O45.N38.O67 |
Cc1ccccc1OCC(=O)NCc1nn(C)c(=O)c2ccccc12 | 1914946 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1] | c17nn(C)c(=O)c2ccccc12.Cc1ccccc15.C4C3=O.O45.N36.C67 |
Cc1cccc(OC(C)C(=O)NCCC(=O)NC2CCCC2)c1 | 738213 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cccc6c1.C5(C)C3=O.C7CC4=O.C18CCCC1.O56.N37.N48 |
CCc1nn(C)c(CC)c1CN1CCN(C(C)C(N)=O)CC1 | 1921138 | [C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][N][C][C][N][Branch1][#Branch2][C][Branch1][C][C][C][Branch1][C][N][=O][C][C][Ring1][O] | c14nn(C)c5c16.N12CCN3CC1.C3(C)C(N)=O.CC4.C5C.C26 |
Cc1nn(C)c2sc(C(=O)NCCCOCC3CCCO3)cc12 | 749563 | [C][C][=N][N][Branch1][C][C][C][S][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][C][O][Ring1][Branch1][=C][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] | Cc1nn(C)c2sc8cc12.C19CCCO1.C7CC5.C48=O.N47.O56.C69 |
Cc1cc(C)cc(NCC(O)Cn2nnnc2-c2ccccc2)c1 | 195943 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][Branch1][C][O][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cc4cc(C)c1.n15nnnc16.c16ccccc1.C3C(O)C5.N34 |
CC(=O)Nc1ccc(Nc2ncnc(N3CCOCC3)c2N)cc1 | 1644301 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][N][C][=C][Ring2][Ring1][Ring2] | c15ncnc6c1N.c17ccc8cc1.N16CCOCC1.CC4=O.N47.N58 |
O=C(Cn1nnc(-c2ccsc2)n1)NCC(F)(F)F | 165135 | [O][=C][Branch2][Ring1][C][C][N][N][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][Branch1][C][F][Branch1][C][F][F] | n15nnc6n1.c16ccsc1.C4C(F)(F)F.O=C3C5.N34 |
CC1CC1C(=O)NCCC(=O)Nc1ccc(N(C)C)nc1 | 443131 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2] | c16ccc5nc1.C4CC3=O.CC1CC17.C27=O.N5(C)C.N24.N36 |
Cc1noc(C(C)OC(=O)c2cc(F)cc3nc(C)c(C)nc23)n1 | 729993 | [C][C][=N][O][C][Branch2][Ring1][P][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][N][=C][Ring1][=N][Ring1][Branch2][=N][Ring2][Ring1][#Branch1] | c16cc(F)cc2nc(C)c(C)nc12.Cc1noc7n1.C57C.C46=O.O45 |
COCCCCC(=O)N(c1cc(C)ccc1C)C(C)C | 1125691 | [C][O][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][C] | c15cc(C)ccc1C.C3CCCC2=O.N245.C4(C)C.CO3 |
CCOc1ccccc1NC(=O)CC1OC(=O)c2ccccc21 | 279178 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C3(=O)CC1OC(=O)c2ccccc21.c15ccccc16.CC4.O45.N36 |
NC(=O)c1ccc(-c2nc(COC(=O)C3CCC3)cs2)cc1 | 855994 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=C][S][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c17ccc9cc1.c19nc8cs1.C16CCC1.NC7=O.C46=O.C58.O45 |
CS(=O)(=O)c1cccc2c1CCCN2C(=O)C1CC1 | 1849188 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | CS(=O)(=O)c1cccc2c1CCCN23.C34=O.C14CC1 |
Cc1c(C(=O)NC(Cc2ccccc2)C(=O)N(C)C)cnn1C | 908077 | [C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][Ring2][Ring1][Branch1][C] | Cc1c6cnn1C.C5(C7)C4=O.c17ccccc1.C36=O.N4(C)C.N35 |
CCCC(NC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1 | 297995 | [C][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc7cc1.N17CCCC1=O.c16ccccc1.CCCC46.C35=O.N34 |
CN(Cc1nnc(-c2ccccc2)o1)C(=O)c1ccco1 | 326778 | [C][N][Branch2][Ring1][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c16nnc7o1.c17ccccc1.c15ccco1.CN34.C35=O.C46 |
CC(C)(C)c1ncc(NC(=O)C2CCCN2C(=O)C2CCCC2)cn1 | 1869458 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=N][Ring2][Ring1][Branch1] | c18ncc5cn1.C16CCCN14.C17CCCC1.CC8(C)C.C36=O.C47=O.N35 |
O=C(CCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1 | 1526326 | [O][=C][Branch1][=N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][O] | O=C3CCCC5.c15ccccc1.c14cnn6c1.C16CCOCC1.N34 |
OC(CNc1cccc(Cl)c1)c1ccc2c(c1)OCCO2 | 427549 | [O][C][Branch1][=C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c14cccc(Cl)c1.OC5C3.N34 |
CCOC(=O)c1sc(NC(=O)c2csnn2)nc1C | 219110 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][=N][C][=Ring1][=N][C] | c17sc6nc1C.c18csnn1.C37=O.C48=O.CC5.O35.N46 |
O=C(Cn1ncc(=O)c2ccccc21)OCc1nc2ccccc2[nH]1 | 725248 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | n15ncc(=O)c2ccccc21.c16nc2ccccc2[nH]1.O=C3C5.O34.C46 |
CCOC(=O)CNC(=O)Nc1ccc(Cl)cc1Cl | 252115 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c17ccc(Cl)cc1Cl.C2(=O)C6.C34=O.CC5.O25.N36.N47 |
Cc1cccc(C)c1NC(=O)CCc1nc(-c2ccccc2)no1 | 186060 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | Cc1cccc(C)c14.c15nc6no1.c16ccccc1.C3(=O)CC5.N34 |
Nn1c(C(=O)NCC2CCCO2)nc2ccccc2c1=O | 10839 | [N][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | Nn1c5nc2ccccc2c1=O.C16CCCO1.C35=O.N34.C46 |
O=C(NC1CCCOc2ccccc21)c1scnc1C1CC1 | 1351426 | [O][=C][Branch1][P][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | N3C1CCCOc2ccccc21.c14scnc15.O=C34.C15CC1 |
CC(C)(C)c1ccc(CNC(=O)c2cncc3cnccc23)cc1 | 1168066 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c16cncc2cnccc12.c17ccc8cc1.CC7(C)C.C46=O.C58.N45 |
CS(=O)(=O)NC1CCCN(c2ccc(F)cc2C#N)C1 | 1546037 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][#N][C][Ring1][#C] | c14ccc(F)cc1C#N.C15CCCN4C1.CS3(=O)=O.N35 |
Cc1cn(S(=O)(=O)c2cc(Cl)ccc2Cl)cn1 | 20043 | [C][C][=C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=N][Ring1][S] | Cc1cn(S(=O)(=O)c2cc(Cl)ccc2Cl)cn1 |
CC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O | 3405 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][Ring1][N][=O] | c13cc2cc(Cl)cc(Cl)c2oc1=O.CC3=O |
COc1c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(C)nn1C | 1479108 | [C][O][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][Branch1][C][C][=N][N][Ring2][Ring1][Ring2][C] | C129CC3CC(CC(C3)C1)C2.c16c8c(C)nn1C.C58=O.CO6.N57.C79 |
CCOc1ccc(F)c(C(=O)N(CC)c2ccncc2)c1F | 1735019 | [C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][F] | c15ccc(F)c8c1F.c17ccncc1.C38=O.N367.CC4.O45.C6C |
COC(=O)c1nnn(-c2cc(Cl)ccc2C)c1N | 838780 | [C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=Ring1][=N][N] | c15cc(Cl)ccc1C.c14nnn5c1N.C34=O.CO3 |
Cc1ccc(CNC(=O)c2[nH]nc3c2COCC3)o1 | 1167688 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][O][C][C][Ring1][=Branch1][O][Ring2][Ring1][C] | c16[nH]nc2c1COCC2.Cc1ccc7o1.C46=O.C57.N45 |
Cc1cc(N2CCN(CCO)CC2)n2ncnc2n1 | 526026 | [C][C][C][=C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][C] | Cc1cc4n2ncnc2n1.N14CCN3CC1.C3CO |
CCCN(CC(=O)OC)C(=O)c1ccc(CC)o1 | 575332 | [C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][C][O][Ring1][#Branch1] | c16ccc7o1.C5C2=O.CCC4.N345.C36=O.O2C.C7C |
COc1ccc(CCC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 | 1773331 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][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][C][=C][Ring2][Ring1][#Branch1] | c15ccc7cc1.c16cccc8c1.N18CCCC1=O.C7CC4=O.CO5.N46 |
O=C1CC(c2nc(-c3ccccn3)no2)CN1c1ccc(Cl)cc1 | 190677 | [O][=C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][N][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C1CC6CN14.c14ccc(Cl)cc1.c16nc5no1.c15ccccn1 |
O=C(Cn1ccc2ccc(Cl)cc21)NCCc1ccccn1 | 735065 | [O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | n15ccc2ccc(Cl)cc21.c16ccccn1.O=C3C5.C4C6.N34 |
CCn1c(C)cc(C(=O)NCCc2ccccc2)c1C | 383255 | [C][C][N][C][Branch1][C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C] | n16c(C)cc5c1C.c17ccccc1.C35=O.C4C7.CC6.N34 |
Nc1ccc2nc(CC(=O)NCc3ccncc3)ccc2c1 | 1251462 | [N][C][=C][C][=C][N][=C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Nc1ccc2nc6ccc2c1.c17ccncc1.C6C4=O.N45.C57 |
COC1CCCC1OC(=O)CCc1cnn(C)c1 | 946267 | [C][O][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | C13CCCC14.c15cnn(C)c1.C2(=O)CC5.CO3.O24 |
O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)OCCO | 1353136 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][#Branch2][C][Ring1][=C][=O][O][C][C][O] | n16cnc2scc7c2c1=O.c17cccs1.O=C4C6.C5CO.O45 |
CC(C(=O)N1CCN(C)CC1)n1sc2ccccc2c1=O | 332242 | [C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | n14sc2ccccc2c1=O.N13CCN(C)CC1.CC4C3=O |
CC(C)(CNC(=O)c1ccc2nccnc2c1)c1ccncc1 | 1431864 | [C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccc2nccnc2c1.c16ccncc1.CC6(C)C4.C35=O.N34 |
Nc1ccccc1NC(=O)c1cc2ccccc2[nH]1 | 473392 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15cc2ccccc2[nH]1.Nc1ccccc14.C35=O.N34 |
Nc1cccc(Cc2nccn2CCCN2CCOCC2)c1 | 1253954 | [N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | Nc1cccc6c1.c15nccn14.N13CCOCC1.C4CC3.C56 |
Cc1noc(C)c1CC(=O)NS(=O)(=O)N1CCCC1 | 1657806 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | N2S(=O)(=O)N1CCCC1.Cc1noc(C)c13.C3C2=O |
O=C(COc1ccccc1Cl)NCc1ccccn1 | 30302 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccccc1Cl.c16ccccn1.O=C2C3.O34.N25.C56 |
Cc1ccc(C(=O)Nc2cc(Cl)ccc2C)c(N)n1 | 1141587 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][Branch1][C][N][=N][Ring2][Ring1][C] | Cc1ccc5c(N)n1.c14cc(Cl)ccc1C.C35=O.N34 |
O=C(Nc1ccc(C(=O)N2CCc3ccccc32)cc1)C1CC1 | 278043 | [O][=C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][P][C][C][C][Ring1][Ring1] | N15CCc2ccccc21.c16ccc8cc1.O=C47.C58=O.C17CC1.N46 |
CC(C)CCC(=O)NCCS(=O)(=O)c1ccc(Cl)cc1 | 665105 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C3CS(=O)(=O)c1ccc(Cl)cc1.CC(C)CCC2=O.N23 |
CCOCCCNC(=O)NC(C)C(=O)N1CCc2ccccc21 | 448493 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N15CCc2ccccc21.C9(C)C5=O.C7CC8.C34=O.CC6.O67.N38.N49 |
CC(C(=O)NC(C#N)C(C)(C)C)S(=O)(=O)c1ccc(F)cc1 | 1300723 | [C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC(C2=O)S(=O)(=O)c1ccc(F)cc1.C3(C#N)C(C)(C)C.N23 |
COc1ccc(C)cc1CC(=O)N1CCC(CC(N)=O)CC1 | 686619 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2] | c13ccc(C)cc15.N12CCC4CC1.C5C2=O.C4C(N)=O.CO3 |
CC1CCCCN1C(=O)CSc1ncnc2nc[nH]c12 | 1015007 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | c15ncnc2nc[nH]c12.CC1CCCCN13.C3(=O)C4.S45 |
O=C(NCc1ccc(F)cc1)Nc1nc2c(s1)CCC2 | 508178 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1] | c16nc2c(s1)CCC2.c17ccc(F)cc1.O=C34.N35.C57.N46 |
O=C1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 | 200573 | [O][=C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1] | O=C1CCN3CC1.C3(=O)CC45.c14ccccc1.c15ccccc1 |
CSc1nc(C)c(CCC(=O)N(C)C2CCCCC2)c(=O)[nH]1 | 390969 | [C][S][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2] | c16nc(C)c5c(=O)[nH]1.C14CCCCC1.C5CC3=O.N34C.CS6 |
CCCn1ccc2cc(NC(=O)N3CCCC(C)C3CO)ccc21 | 1361271 | [C][C][C][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][O][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | n17ccc2cc6ccc21.N15CCCC(C)C18.CCC7.C45=O.N46.C8O |
CC(O)CNC(=O)C(C)(C)Oc1ccc(F)cc1 | 458366 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.C2(=O)C3(C)C.CC(O)C5.N25.O34 |
NC(=O)CCN(C(=O)C1CC1c1cccc(F)c1)c1ccccc1 | 934381 | [N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccc(F)c1.c14ccccc1.NC(=O)CC3.C15CC16.N234.C25=O |
CCCNc1ncc(CN2CCNC(C(=O)N3CCCC3)C2)cn1 | 1006324 | [C][C][C][N][C][=N][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][=N][C][=N][Ring2][Ring1][Ring2] | c17ncc9cn1.N16CCNC8C1.N14CCCC1.CCC5.C48=O.N57.C69 |
Cc1ncc(CNC(=O)CNc2cccc(C(F)(F)F)c2)s1 | 988795 | [C][C][=N][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][S][Ring2][Ring1][Branch1] | c16cccc8c1.Cc1ncc7s1.C3(=O)C5.C8(F)(F)F.C47.N34.N56 |
CCNC(=O)NC1CCC(OC(=O)C(C)Oc2ccccc2)CC1 | 903279 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | C1%10CCC7CC1.c18ccccc1.C3(=O)C6C.C45=O.CC9.N49.N5%10.O37.O68 |
CCC(OC1CCCCC1)C(=O)NCc1csc(=O)[nH]1 | 1333074 | [C][C][C][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | CCC3C2=O.C14CCCCC1.c16csc(=O)[nH]1.O34.N25.C56 |
COc1ccc(F)cc1NC(=O)COCCc1ccccc1 | 1447861 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(F)cc16.c17ccccc1.C2(=O)C3.C4C7.CO5.N26.O34 |
CC(=O)Nc1cccc(NCC(=O)NC(C)(C)C)c1 | 322880 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C] | c16cccc7c1.C4C3=O.C5(C)(C)C.CC2=O.N26.N47.N35 |
COCCN1CCN(Cc2nc(C(C)OC)no2)CC1=O | 1413222 | [C][O][C][C][N][C][C][N][Branch1][P][C][C][=N][C][Branch1][#Branch1][C][Branch1][C][C][O][C][=N][O][Ring1][=Branch2][C][C][Ring1][S][=O] | N16CCN5CC1=O.c17nc8no1.C3C6.C48C.CO3.C57.O4C |
O=C(NC1CC1)c1cc(-c2cccnc2)n(-c2ccccc2)n1 | 1680387 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][P] | c15cc7n6n1.c17cccnc1.c16ccccc1.O=C35.C14CC1.N34 |
COc1ccc(F)cc1C(=O)N(CC(=O)N(C)C)CC(F)(F)F | 1169807 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F] | c14ccc(F)cc17.C6C(F)(F)F.C5C3=O.C27=O.N256.N3(C)C.CO4 |
CC1CC(N2CCN(C(=O)Cc3ccccc3Cl)CC2)C(=O)O1 | 1694045 | [C][C][C][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S][C][=Branch1][C][=O][O][Ring2][Ring1][=Branch1] | CC1CC5C(=O)O1.N15CCN4CC1.c16ccccc1Cl.C4(=O)C6 |
N#CCOC(=O)c1ccccc1-c1ccccc1C#N | 107710 | [N][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c15ccccc1C#N.c14ccccc15.N#CC3.C24=O.O23 |
CCOc1ccc(F)c(C(=O)NCC(C)C)c1F | 1338884 | [C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][=C][F] | c14ccc(F)c6c1F.C5C(C)C.C26=O.CC3.O34.N25 |
CCOC(C)C(=O)N(C)c1ccc(Br)cc1Cl | 1575734 | [C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl] | c15ccc(Br)cc1Cl.C4(C)C2=O.N25C.CC3.O34 |
CCNC(=O)COc1ccc(NC(=O)CC2CCCCC2)cc1 | 586784 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc8cc1.C19CCCCC1.C3(=O)C5.C4(=O)C9.CC7.N37.O56.N48 |
NC(=O)c1ccc(C(=O)NCCc2ccc(F)cc2F)cc1 | 951745 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1] | c17ccc(F)cc1F.c15ccc6cc1.NC5=O.C36=O.C4C7.N34 |
COC(=O)CSc1nc(N)c(C(=O)OC)s1 | 89544 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][S][Ring1][#Branch2] | c16nc(N)c5s1.C2(=O)C4.C35=O.CO2.S46.O3C |
O=C(CCc1cccc(Br)c1)Nc1cn[nH]c1 | 1812805 | [O][=C][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][=N][NH1][C][=Ring1][Branch1] | c14cccc(Br)c1.O=C2CC4.c13cn[nH]c1.N23 |
CC(=O)N1CCN(C(=O)CSc2nnc3n2CCCCC3)CC1 | 125027 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | c17nnc2n1CCCCC2.N14CCN5CC1.C5(=O)C6.CC4=O.S67 |
CC(C)(C)OC(=O)NC1CCN(CC(=O)c2ccccn2)C1 | 1745802 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C] | C17CCN6C1.c18ccccn1.CC5(C)C.C6C8=O.C34=O.O35.N47 |
COc1ccc(NC(=O)CNC(=O)OCC(F)(F)F)c(Cl)c1 | 1211104 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2] | c16ccc8c(Cl)c1.C5C(F)(F)F.C3(=O)C7.C24=O.CO6.N38.N47.O25 |
CN(C)c1nc(CNc2cccc(F)c2F)ns1 | 1341643 | [C][N][Branch1][C][C][C][=N][C][Branch1][#C][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][S][Ring1][#C] | c15cccc(F)c1F.c14nc6ns1.CN4C.C36.N35 |
O=C(CC1CCCO1)N(CCc1ccccc1)Cc1ccncc1 | 1688710 | [O][=C][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccccc1.c17ccncc1.C15CCCO1.O=C2C5.N234.C3C6.C47 |
CC(N)C(=O)OCc1ccc2c(c1)N(C)C(=O)CCO2 | 1118416 | [C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][Ring1][#Branch2] | c15ccc2c(c1)N(C)C(=O)CCO2.CC(N)C3=O.O34.C45 |
CCc1noc(CC)c1CC(=O)Nc1cc(F)ccc1O | 1730076 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O] | c13cc(F)ccc1O.c14noc5c16.C6C2=O.CC4.C5C.N23 |
COc1ccccc1CC1Oc2ccc(O)cc2NC1=O | 1678378 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][Ring1][O][=O] | C14Oc2ccc(O)cc2NC1=O.c13ccccc15.CO3.C45 |
Cc1cc(C(=O)Nc2ccc(-n3ccnc3)c(F)c2)c(C)n1C1CC1 | 894752 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][C][C][Ring1][Ring1] | Cc1cc6c(C)n17.c15ccc8c(F)c1.n18ccnc1.C46=O.C17CC1.N45 |
CC(C)(O)c1csc(CCOc2ccccc2Cl)n1 | 1250541 | [C][C][Branch1][C][C][Branch1][C][O][C][=C][S][C][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][#C] | c14ccccc1Cl.c15csc6n1.CC5(C)O.C6C3.O34 |
COCc1noc(-c2ccc(NC3CCCc4ccccc43)nc2)n1 | 301163 | [C][O][C][C][=N][O][C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][=C][Ring1][P][=N][Ring2][Ring1][=Branch1] | N6C1CCCc2ccccc21.c18ccc6nc1.c17noc8n1.CO5.C57 |
CC1CN(CCOc2ccc(C#N)cc2)C(C)CO1 | 460354 | [C][C][C][N][Branch1][S][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][C][C][C][O][Ring2][Ring1][C] | CC1CN5C(C)CO1.c14ccc(C#N)cc1.C5C3.O34 |
CCCCOc1cc(S(=O)(=O)N(C)C)ccc1Br | 395086 | [C][C][C][C][O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][Br] | c13cc(S4(=O)=O)ccc1Br.CCCC2.N4(C)C.O23 |
Cn1cnc2ccc(NC(=O)c3ccccn3)cc2c1=O | 1469936 | [C][N][C][=N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][Ring1][=O] | Cn1cnc2ccc5cc2c1=O.c16ccccn1.C46=O.N45 |
O=C(CSc1ccccc1)Nc1nnc(Cc2cccs2)o1 | 255626 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][O] | c18ccccc1.c15nnc6o1.c17cccs1.O=C3C4.S48.N35.C67 |
CCCCNC(=O)Nc1sc(CC)cc1C(N)=O | 1628890 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][S][C][Branch1][Ring1][C][C][=C][C][=Ring1][#Branch1][C][Branch1][C][N][=O] | c15sc7cc16.CCCC4.C23=O.C6(N)=O.N24.N35.C7C |
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