SMILES large_stringlengths 15 50 | ID large_stringlengths 2 7 | SELFIES stringlengths 61 259 | SAFE stringlengths 15 65 |
|---|---|---|---|
CCc1nc(CC(=O)N2CCN(C3CCCC3O)CC2)cs1 | 1015588 | [C][C][C][=N][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][Ring1][Branch1][O][C][C][Ring1][N][=C][S][Ring2][Ring1][Ring2] | N14CCN5CC1.c16nc7cs1.C15CCCC1O.C7C4=O.CC6 |
CSc1ccc(Cl)cc1NCc1nccn1C(F)F | 1280540 | [C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F] | c16ccc(Cl)cc13.c15nccn14.C4(F)F.CS6.N23.C25 |
COC(=O)CN1CCN(c2nc(C)c(C)s2)CC1 | 1335636 | [C][O][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][C][Ring1][=N] | N14CCN5CC1.c15nc(C)c(C)s1.C3(=O)C4.CO3 |
Cc1cc(C)cc(OCCn2cnc3ccsc3c2=O)c1 | 180604 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][C][O][C][C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][=C][Ring2][Ring1][Ring2] | n16cnc2ccsc2c1=O.Cc1cc5cc(C)c1.C4C6.O45 |
CCn1c(SCC(=O)N2C(C)CCCC2C)nnc1C1CC1 | 1215469 | [C][C][N][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][=N][N][=C][Ring1][P][C][C][C][Ring1][Ring1] | N13C(C)CCCC1C.n15c6nnc17.C4C3=O.C17CC1.CC5.S46 |
CC(C)C(=O)NC1CCOc2c(Cl)cc(C(C)O)cc21 | 800575 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][C][Branch1][C][C][O][C][=C][Ring1][#Branch2][Ring1][=C] | N3C1CCOc2c(Cl)cc4cc21.CC(C)C3=O.C4(C)O |
CSc1ccc(C(=O)N2CCN(C(=O)CO)CC2)o1 | 1335184 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2][O][Ring1][P] | N13CCN4CC1.c16ccc5o1.C4(=O)CO.C35=O.CS6 |
Cc1ccc(C2(Cc3cccc(F)c3)NC(N)=NC2=O)cc1C | 1695764 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][Branch1][C][N][=N][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc6cc1C.C146NC(N)=NC1=O.c15cccc(F)c1.C45 |
CCN(CC)C(=O)C1CCCN1C(=O)Nc1ccnn1C(C)C | 1895925 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C] | C18CCCN13.c17ccnn19.N256.C28=O.C34=O.C9(C)C.CC5.C6C.N47 |
C#CCN1CCN(C(=O)NCc2nc(C)c(C)s2)CC1 | 1364789 | [C][#C][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][C][Ring1][P] | N15CCN3CC1.c17nc(C)c(C)s1.C#CC5.C34=O.N46.C67 |
COc1ncccc1C(=O)N1CCCC1c1nc(C2CC2)no1 | 1397108 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] | c14ncccc15.N13CCCC16.c16nc7no1.C35=O.C17CC1.CO4 |
CC(C)CNC(=O)c1nccc2c(N)c(Cl)ccc12 | 1530869 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][C][N][C][Branch1][C][Cl][=C][C][=C][Ring1][N][Ring1][Branch2] | c15nccc2c(N)c(Cl)ccc12.CC(C)C4.C35=O.N34 |
CC(=O)N1CCCN(C(=O)c2sccc2N)CC1 | 573336 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][C][Ring1][#C] | N13CCCN4CC1.c15sccc1N.CC3=O.C45=O |
CCn1nccc1C(=O)Nc1nc2c(s1)Cc1ccccc1-2 | 215769 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | c14nc2c(s1)Cc1ccccc1-2.n16nccc15.C35=O.CC6.N34 |
CC(=O)NC(C(=O)Nc1ccc(-n2cncn2)nc1)C1CCCC1 | 1643318 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][C][C][C][C][Ring1][Branch1] | c16ccc8nc1.C57C4=O.n18cncn1.C17CCCC1.CC3=O.N35.N46 |
NC(=O)CCn1nc(-c2ccc(N)cc2)c2c1CCCC2=O | 1258095 | [N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][C][C][C][Ring1][=Branch1][=O] | n13nc4c2c1CCCC2=O.c14ccc(N)cc1.NC(=O)CC3 |
CC(C)C1Oc2cc(N)ccc2N(CCO)C1=O | 328125 | [C][C][Branch1][C][C][C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][Branch1][Ring2][C][C][O][C][Ring1][=C][=O] | C13Oc2cc(N)ccc2N(CCO)C1=O.CC3C |
CC1CCCC(NC(=O)NCc2ncn(C)n2)C1 | 1442491 | [C][C][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][P] | CC1CCCC6C1.c17ncn(C)n1.C34=O.N36.N45.C57 |
Cc1nn(C)c(C)c1NC(=O)C(C)Nc1ccc2c(c1)CCC2 | 1859280 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c16ccc2c(c1)CCC2.Cc1nn(C)c(C)c15.C3(=O)C4C.N35.N46 |
COCCN(c1ccc2scnc2c1N)C1CC1 | 571413 | [C][O][C][C][N][Branch1][#C][C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][C][Ring1][Ring1] | c15ccc2scnc2c1N.C3C4.N456.C16CC1.CO3 |
O=c1cccnn1-c1ccc(Br)cn1 | 1009386 | [O][=C][C][=C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | O=c1cccnn12.c12ccc(Br)cn1 |
O=C(C1CCCC(C(F)(F)F)C1)N1CCCS1(=O)=O | 948627 | [O][=C][Branch2][Ring1][Ring1][C][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | C13CCCC4C1.N12CCCS1(=O)=O.C4(F)(F)F.O=C23 |
Cc1c(CN(Cc2cccnc2)CC2CCCO2)cc(C#N)n1C | 1426510 | [C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1][C][=C][Branch1][Ring1][C][#N][N][Ring2][Ring1][=Branch1][C] | Cc1c7cc(C#N)n1C.c18cccnc1.C16CCCO1.N345.C37.C48.C56 |
CSc1nsc(NC(=O)CCc2cn(C)nc2C)n1 | 1275107 | [C][S][C][=N][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=N][Ring1][P] | c15cn(C)nc1C.c16nsc4n1.C3(=O)CC5.CS6.N34 |
Cc1ccc(-c2nnn(CC(=O)NC(C)c3ccco3)n2)cc1 | 148591 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][=N][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.c18nnn6n1.c17ccco1.C6C4=O.C57C.N45 |
CCCCCNC(=O)N1CCC(C(=O)N(C)C)CC1 | 1217614 | [C][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O] | N13CCC6CC1.CCCCC5.C23=O.C46=O.N4(C)C.N25 |
Cn1cc(N2CCN(Cc3cnc4ncccn34)CC2=O)cn1 | 1745227 | [C][N][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][#C][C][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S][=O][C][=N][Ring2][Ring1][=Branch1] | c16cnc2ncccn12.N17CCN5CC1=O.Cn1cc7cn1.C56 |
CCOC(=O)c1cnn(C2CCCN(C(=O)NC3CC3C)C2)c1 | 1448040 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][=Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=N][C][=Ring2][Ring1][C] | C1%10CCCN5C1.c19cnn%10c1.C18CC1C.C49=O.C56=O.CC7.O47.N68 |
C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1 | 1590482 | [C][#C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14cc(Cl)cc(Cl)c1.C#CC3(C)C.C24=O.N23 |
CC(C)n1ncc2c1N=C(O)CC2c1cccc2nccnc12 | 971313 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][=C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][=C][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | n13ncc2c1N=C(O)CC2c1cccc2nccnc12.CC3C |
CCCC(O)(CCC)CNC(=O)c1cnc2ccc(C)cn12 | 1396066 | [C][C][C][C][Branch1][C][O][Branch1][Ring2][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1] | c15cnc2ccc(C)cn12.CCCC(O)(C4)CCC.C35=O.N34 |
Cn1cnc(CNC(=O)NC2CCCC(C3CC3)C2)n1 | 1741452 | [C][N][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | C17CCCC(C2CC2)C1.Cn1cnc8n1.C45=O.C68.N46.N57 |
CCc1c(C)nc2cc(C3CCOCC3)nn2c1NCCOC | 1024797 | [C][C][C][C][Branch1][C][C][=N][C][=C][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][O][C][=Ring1][S][N][C][C][O][C] | c17c(C)nc2cc8nn2c16.C18CCOCC1.C5C4.CC7.N56.O4C |
CN(C)c1ccc(NC(=O)c2ccn(-c3ccccc3)n2)cn1 | 1633785 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=N][Ring2][Ring1][Ring2] | c15ccc6cn1.c17ccn8n1.c18ccccc1.CN5C.C47=O.N46 |
CC(C)Oc1cnc(S(N)(=O)=O)c(OC2CC2)c1 | 1474732 | [C][C][Branch1][C][C][O][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][=C][Ring1][=C] | c15cnc(S(N)(=O)=O)c6c1.CC3C.C14CC1.O35.O46 |
CCCc1noc(Cn2nc3c(cc2=O)CCCC3)n1 | 982175 | [C][C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][=N][Ring1][P] | n14nc2c(cc1=O)CCCC2.c15noc6n1.CCC5.C46 |
CN(Cc1noc(C2CC2)n1)C1Cc2ccccc2C1 | 1834340 | [C][N][Branch1][S][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | C14Cc2ccccc2C1.c15noc6n1.CN34.C16CC1.C35 |
CCCc1nc(C(=O)NCCc2nc(C)c3c(n2)CCC3)cs1 | 1419294 | [C][C][C][C][=N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][C][C][=C][C][=Branch1][Ring2][=N][Ring1][#Branch1][C][C][C][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring2] | c18nc(C)c2c(n1)CCC2.c17nc6cs1.CCC7.C46=O.C5C8.N45 |
CCOC1CCN(Cc2ccoc2)C1Cc1ccncc1 | 1497231 | [C][C][O][C][C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | C14CCN5C16.c18ccncc1.c17ccoc1.CC3.O34.C57.C68 |
Cc1cc(C(=O)COC(=O)C2CCC(=O)NC2)c(C)n1C(C)C | 727372 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][C][Branch1][C][C][C] | Cc1cc6c(C)n17.C15CCC(=O)NC1.C6(=O)C4.C35=O.C7(C)C.O34 |
Cc1cccc(C)c1-n1ncc(N)c1C(F)(F)F | 1246020 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][N][=C][C][Branch1][C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | Cc1cccc(C)c13.n13ncc(N)c12.C2(F)(F)F |
CC1=NC(=O)C(CC(=O)NC2CCCCC2C)C(C)=N1 | 1853755 | [C][C][=N][C][=Branch1][C][=O][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][=N][Ring2][Ring1][Ring1] | CC1=NC(=O)C5C(C)=N1.C14CCCCC1C.C5C3=O.N34 |
O=C(c1ccncc1)N1CCc2c(COCC3CC3)cncc2C1 | 1492810 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][=N][C][=C][Ring1][N][C][Ring1][S] | N14CCc2c9cncc2C1.c17ccncc1.O=C47.C18CC1.C59.O56.C68 |
Cc1csc(-c2ccc(OCCCO)c(N)c2)n1 | 1129567 | [C][C][=C][S][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch1][O][C][C][C][O][C][Branch1][C][N][=C][Ring1][N][=N][Ring1][P] | c15ccc4c(N)c1.Cc1csc5n1.C3CCO.O34 |
CCOCCSc1ccc(C(F)(F)F)cn1 | 1535952 | [C][C][O][C][C][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | c16ccc5cn1.C5(F)(F)F.C3C4.CC2.O23.S46 |
COc1ncccc1C(=O)N1Cc2cncnc2C1 | 1525485 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2] | N13Cc2cncnc2C1.c14ncccc15.C35=O.CO4 |
Cc1cc2ccccc2n1CCn1cc(C2CCOC2)nn1 | 1416065 | [C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][N][=N][Ring1][#Branch2] | Cc1cc2ccccc2n13.n14cc5nn1.C15CCOC1.C3C4 |
Cn1cc(-c2[nH]c(C3CCCCC3)nc2C#N)cn1 | 1161652 | [C][N][C][=C][Branch2][Ring1][Ring2][C][NH1][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=Ring1][O][C][#N][C][=N][Ring2][Ring1][C] | c15[nH]c4nc1C#N.Cn1cc5cn1.C14CCCCC1 |
CC(C)(C)c1cc(C2CC(=O)Nc3[nH]nc(-c4ccco4)c32)n[nH]1 | 921764 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][NH1][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=Ring1][#Branch2][Ring1][#C][=N][NH1][Ring2][Ring1][Ring2] | c15cc(C2CC(=O)Nc3[nH]nc6c32)n[nH]1.c16ccco1.CC5(C)C |
CCCCN(C)C(=O)COc1cc(C(=O)NC)ccc1N | 474511 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Ring1][#Branch2][N] | c15cc7ccc1N.CCCC6.C2(=O)C4.N26C.C37=O.O45.N3C |
CCOc1ccc(S(=O)(=O)NC(C)c2cccs2)cc1 | 153954 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P] | c14ccc(S6(=O)=O)cc1.c17cccs1.C57C.CC3.O34.N56 |
CC(C)n1ccc(-c2cccc(-c3cncnc3)c2)n1 | 363613 | [C][C][Branch1][C][C][N][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][=N][Ring1][P] | c15cccc6c1.n14ccc5n1.c16cncnc1.CC4C |
CCC(C)C(=O)CSc1nnnn1C1CCCCC1 | 1342316 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | CCC(C)C(=O)C2.c14nnnn13.C13CCCCC1.S24 |
CCc1ncc2c(n1)CN(C(=O)c1cc(C)c(CC)n(C)c1=O)C2 | 919028 | [C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][C][N][Branch1][C][C][C][Ring1][#Branch2][=O][C][Ring2][Ring1][Ring1] | c15ncc2c(n1)CN3C2.c14cc(C)c6n(C)c1=O.C34=O.CC5.C6C |
Cc1cc[nH]c(=O)c1NCc1cc2cc3c(cc2[nH]c1=O)OCO3 | 301490 | [C][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][O][C][O][Ring1][#Branch2] | c16cc2cc3c(cc2[nH]c1=O)OCO3.Cc1cc[nH]c(=O)c15.N45.C46 |
CCCS(=O)(=O)N1CCC2C1CCN2c1ccc(C)nn1 | 1509982 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1] | N13CCC2C1CCN24.c14ccc(C)nn1.CCCS3(=O)=O |
COC(=O)C1CC(O)CN1Cc1cnc2c(C)cccn12 | 1441067 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1] | c16cnc2c(C)cccn12.C15CC(O)CN14.C35=O.CO3.C46 |
COCCn1nc(C(=O)N2CC(C)OCC2C)ccc1=O | 608821 | [C][O][C][C][N][N][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][C][Ring1][#Branch1][C][C][=C][C][Ring1][S][=O] | n16nc5ccc1=O.N13CC(C)OCC1C.C4C6.C35=O.CO4 |
O=S(=O)(NCc1ccc[nH]1)c1ccc(OCC(F)F)cc1 | 1561846 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][C][=C][Ring1][O] | O=S5(=O)c1ccc3cc1.c16ccc[nH]1.C2C(F)F.N45.C46.O23 |
Cc1n[nH]c(C)c1S(=O)(=O)N1CCc2ncsc2C1 | 1821924 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2] | Cc1n[nH]c(C)c1S3(=O)=O.N13CCc2ncsc2C1 |
CN(C)c1ccc(NC(=O)c2cn(C)nc2C(C)(C)C)cn1 | 1919454 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring2][Ring1][Ring1] | c14ccc5cn1.c16cn(C)nc17.C7(C)(C)C.CN4C.C36=O.N35 |
CN(C)c1cncc(C2CCCN2S(=O)(=O)c2cn[nH]c2)n1 | 1030044 | [C][N][Branch1][C][C][C][=C][N][=C][C][Branch2][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][=N][Ring2][Ring1][Ring1] | S3(=O)(=O)c1cn[nH]c1.c14cncc5n1.C15CCCN13.CN4C |
Cc1cnc(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)s1 | 295391 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2][S][Ring2][Ring1][Ring2] | c16cc(Cl)c2c(c1)OCCCO2.Cc1cnc5s1.C46=O.N45 |
Cc1nc(Oc2ccc(Cl)c(Cl)c2)c2cnn(C)c2n1 | 654715 | [C][C][=N][C][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1nc3c2cnn(C)c2n1.c14ccc(Cl)c(Cl)c1.O34 |
CN1C(=O)COc2ccc(-c3nccc(N)n3)cc21 | 1899581 | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][N][C][=N][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring1][=N][Ring2][Ring1][C] | CN1C(=O)COc2ccc4cc21.c14nccc(N)n1 |
CCc1ccc2c(c1)C(=O)N(Cc1ncc[nH]1)CN2 | 854653 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][N][Ring1][=C] | c15ccc2c(c1)C(=O)N3CN2.c14ncc[nH]1.CC5.C34 |
O=C(NCCC(=O)N1CCCCC1)c1cnc2snnc2c1 | 1173248 | [O][=C][Branch1][S][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][N][=C][S][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16cnc2snnc2c1.N14CCCCC1.C5CC4=O.O=C36.N35 |
CC(C(N)=O)N1C(=O)CS(=O)(=O)c2ccc(N)cc21 | 1136509 | [C][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][=C] | CC(C(N)=O)N1C(=O)CS(=O)(=O)c2ccc(N)cc21 |
CCCn1c(C)nnc1SCCCC(C)(C)C#N | 1733925 | [C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][C][C][Branch1][C][C][Branch1][C][C][C][#N] | C2CCC(C)(C)C#N.n13c4nnc1C.CCC3.S24 |
COC(CNS(=O)(=O)N1CC(C)CC(C)C1)c1ccccc1 | 1560334 | [C][O][C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N3S(=O)(=O)N1CC(C)CC(C)C1.c14ccccc1.C24C3.CO2 |
CC1CNc2cc(CCN3CC(C)OC(C)C3)ccc2O1 | 973455 | [C][C][C][N][C][=C][C][Branch1][P][C][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][S][O][Ring2][Ring1][Ring2] | CC1CNc2cc5ccc2O1.N14CC(C)OC(C)C1.C5C4 |
Cn1nccc1C(=O)Nc1c(F)c(F)c(F)c(F)c1F | 61808 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F] | c13c(F)c(F)c(F)c(F)c1F.Cn1nccc14.C24=O.N23 |
CC(=O)c1c(C)nc(N2CC(C)CC(C)C2)nc1C | 1613012 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][#C][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][N][=C][Ring1][#C][C] | c14c(C)nc3nc1C.N13CC(C)CC(C)C1.CC4=O |
CCOC(=O)N1CCCC(C(=O)N(C)CCC(F)(F)F)C1 | 1570101 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][S] | N13CCCC7C1.C6CC(F)(F)F.C23=O.C47=O.N46C.CC5.O25 |
CC(=O)NCCc1csc(-n2nc(C)cc2C)n1 | 1398525 | [C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring1][N] | n16nc(C)cc1C.c15csc6n1.CC3=O.C4C5.N34 |
Cc1csc(C2CCCN(C(=O)CCn3cncn3)C2)n1 | 1021345 | [C][C][=C][S][C][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | C16CCCN4C1.Cc1csc6n1.C4(=O)CC5.n15cncn1 |
CCCN(CCC)C(=O)NCCc1csc(C)n1 | 1758522 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] | c17csc(C)n1.CCC4.N245.C5CC.C23=O.C6C7.N36 |
CCOc1ccc(C(=O)N2CCn3c(C(N)=O)cnc3C2)o1 | 910951 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][=C][Ring1][Branch2][C][Ring1][N][O][Ring2][Ring1][Ring1] | N14CCn2c8cnc2C1.c16ccc7o1.C47=O.C8(N)=O.CC5.O56 |
Cn1ccnc1C(=O)Nc1ccc(OC(=O)c2ccnn2C)cc1 | 466494 | [C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][Ring1][#C] | c16ccc5cc1.Cn1ccnc17.c18ccnn1C.C47=O.C38=O.N46.O35 |
CCc1cc(NC2CCOCC2)n2nc(C)c(C)c2n1 | 1874203 | [C][C][C][C][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][C] | c15cc3n2nc(C)c(C)c2n1.C14CCOCC1.CC5.N34 |
COc1ccc(C2CC(C)N(C(=O)c3cnn(C)c3C)C2)cc1 | 1185399 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15ccc7cc1.C17CC(C)N4C1.c16cnn(C)c1C.C46=O.CO5 |
Cc1cc2c(c(C)c1Br)N(C)C(=O)C(C)O2 | 847126 | [C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][Br][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][=N] | Cc1cc2c(c(C)c1Br)N(C)C(=O)C(C)O2 |
CCOC(=O)C(NC(=O)c1cnc2ccc(C)cn12)C(C)C | 1319319 | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][C][C] | c17cnc2ccc(C)cn12.C3(=O)C6C(C)C.C47=O.CC5.O35.N46 |
CCCc1nc(C)c(C(=O)NC(C)(C)C(=O)OC)s1 | 1673331 | [C][C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][S][Ring1][S] | c16nc(C)c5s1.C4(C)(C)C2=O.CCC6.C35=O.N34.O2C |
Cc1nc(NC(=O)N(C)CC2CCCC2)cc(C2CC2)n1 | 1488310 | [C][C][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Ring2] | Cc1nc6cc8n1.C17CCCC1.C34=O.N45C.C18CC1.N36.C57 |
Cc1nccn1-c1cccc(C2CCCN2S(C)(=O)=O)n1 | 1698860 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][S][C][C][C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring1][#C] | c14cccc5n1.Cc1nccn14.C15CCCN13.S3(C)(=O)=O |
CC1C(=O)NCCN1c1cnc2cc(F)c(F)cc2n1 | 1479741 | [C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=C][N][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Ring1][Branch2][=N][Ring1][N] | c13cnc2cc(F)c(F)cc2n1.CC1C(=O)NCCN13 |
N#CC1(NC(=O)CSc2nccn2C2CC2)CCCCC1 | 233673 | [N][#C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][C][C][C][Ring2][Ring1][Ring1] | N#CC14CCCCC1.c17nccn16.C3(=O)C5.C16CC1.N34.S57 |
CCNC(=O)C(C)NC(=O)c1cc2cc(C)ccc2nc1C | 1804033 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][C] | c17cc2cc(C)ccc2nc1C.C3(=O)C6C.C47=O.CC5.N35.N46 |
CCn1cc(N)cc1C(=O)NCc1scnc1C | 970554 | [C][C][N][C][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][C][=N][C][=Ring1][Branch1][C] | n15cc(N)cc14.c16scnc1C.C24=O.CC5.N23.C36 |
Cc1ccc(CC(=O)NCC#Cc2ccccc2)s1 | 667677 | [C][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C] | C4C#Cc1ccccc1.Cc1ccc5s1.C5C3=O.N34 |
CN(Cc1cscn1)C(=O)c1snnc1C(C)(C)C | 1546505 | [C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] | c14snnc16.c15cscn1.C6(C)(C)C.CN23.C24=O.C35 |
COC(=O)C1CCn2nc(Cc3ccccc3SC)nc2C1 | 1255315 | [C][O][C][=Branch1][C][=O][C][C][C][N][N][=C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][N][=C][Ring1][=C][C][Ring2][Ring1][C] | C15CCn2nc6nc2C1.c17ccccc18.C45=O.CO4.C67.S8C |
CCc1ccc(CNc2cccnc2OC(C)C)o1 | 728176 | [C][C][C][=C][C][=C][Branch1][P][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][O][Ring1][P] | c16cccnc14.c17ccc8o1.C3(C)C.CC7.C58.N56.O34 |
CC1CCCN(c2ncnc(Oc3ccc4c(c3)OCO4)c2N)C1 | 1520238 | [C][C][C][C][C][N][Branch2][Ring1][N][C][=N][C][=N][C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring1][S][N][C][Ring2][Ring1][#Branch1] | c16ccc2c(c1)OCO2.c17ncnc5c1N.CC1CCCN7C1.O56 |
Cc1nnc(SCC#CCOC(=O)c2ccccc2)s1 | 130610 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | Cc1nnc7s1.c16ccccc1.C5C#CC4.C36=O.S57.O34 |
C#CC(CC)(CC)NC(=O)CSc1ccccc1N | 485653 | [C][#C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | C#CC3(CC)CC.c15ccccc1N.C2(=O)C4.N23.S45 |
CC(C)C(=O)c1ccc2c(c1)oc(=O)n2Cc1noc(C2CC2)n1 | 1211917 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | c13ccc2c(c1)oc(=O)n24.c15noc6n1.CC(C)C3=O.C16CC1.C45 |
Cc1ccc(-c2ncc(CN3CCC4OCCCC4C3)s2)o1 | 1745203 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][C][=C][Branch1][S][C][N][C][C][C][O][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][S][Ring1][S][O][Ring2][Ring1][Branch1] | N15CCC2OCCCC2C1.Cc1ccc7o1.c17ncc6s1.C56 |
CCCNc1ccc(C(=O)N(C)CC(C)O)cn1 | 728799 | [C][C][C][N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][O][C][=N][Ring1][=C] | c15ccc6cn1.C4C(C)O.CCC3.C26=O.N24C.N35 |
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