SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
NC(=O)CSc1ccccc1NCC1CCCCC1 | 1635372 | [N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][C][Ring1][=Branch1] | c16ccccc14.C15CCCCC1.NC(=O)C3.S36.N24.C25 |
CCOC(=O)Cc1ccccc1NC(=O)c1ccc(C)nc1 | 968957 | [C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1] | c17ccccc15.c16ccc(C)nc1.C2(=O)C7.C36=O.CC4.O24.N35 |
COc1ccc(-n2ncc(C#N)c2C(C)C)cc1Cl | 975376 | [C][O][C][=C][C][=C][Branch1][P][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][=C][Ring1][S][Cl] | c13ccc5cc1Cl.n15ncc(C#N)c14.C4(C)C.CO3 |
Cc1ccc(C(=O)N(CCC#N)c2ccc(C)c(C)c2)s1 | 1042420 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][S][Ring2][Ring1][Ring2] | c15ccc(C)c(C)c1.Cc1ccc6s1.C4CC#N.C36=O.N345 |
Cc1cc(C(=O)Nc2ccc3ccccc3n2)ccc1-n1cnnn1 | 1810587 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][N][C][=N][N][=N][Ring1][Branch1] | c15ccc2ccccc2n1.Cc1cc6ccc17.n17cnnn1.C46=O.N45 |
Cc1ccc(CNS(=O)(=O)N2CCOCC2)cc1F | 1832486 | [C][C][=C][C][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P][F] | N3S(=O)(=O)N1CCOCC1.Cc1ccc4cc1F.C34 |
CC(C)n1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C | 25599 | [C][C][Branch1][C][C][N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c6nc2c1c(=O)[nH]c(=O)n2C.c15ccccc1.CC4C.S36.C35 |
CN1C(=O)CCc2cc(NC(=O)c3cc(C4CC4)[nH]n3)ccc21 | 947192 | [C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][=C][C][=C][Ring1][P][Ring2][Ring1][=Branch1] | CN1C(=O)CCc2cc6ccc21.c17cc8[nH]n1.C57=O.C18CC1.N56 |
CCN(CC(C)C#N)C(=O)NCc1ccccc1OC | 661906 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c18ccccc14.C6C(C)C#N.N256.C23=O.CC5.N37.C78.O4C |
COc1cc(O)c2c(=O)oc(CC(O)CC(C)O)cc2c1 | 1501404 | [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][C][Branch1][N][C][C][Branch1][C][O][C][C][Branch1][C][C][O][=C][C][Ring1][=C][=C][Ring2][Ring1][Ring1] | c13cc(O)c2c(=O)oc4cc2c1.C4C(O)CC(C)O.CO3 |
CC(C)CN1CCOC(CNC(=O)C2CCN(C)C(=O)C2)C1 | 591845 | [C][C][Branch1][C][C][C][N][C][C][O][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring2][Ring1][C] | C16CCN(C)C(=O)C1.N14CCOC7C1.CC(C)C4.C36=O.C57.N35 |
CCC(=O)N1CCCN(C(=O)C2CCCCC2)CC1 | 859342 | [C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] | N13CCCN4CC1.C15CCCCC1.CCC3=O.C45=O |
COc1ccc(-c2nonc2N)cc1Br | 706555 | [C][O][C][=C][C][=C][Branch1][=Branch2][C][=N][O][N][=C][Ring1][Branch1][N][C][=C][Ring1][N][Br] | c13ccc4cc1Br.c14nonc1N.CO3 |
CCC1CCCCC1N(C)C(=O)NCc1ncn(C)n1 | 1430419 | [C][C][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | C17CCCCC15.c16ncn(C)n1.N25C.C23=O.CC7.N34.C46 |
CNC(=O)C1=C(NCc2ccccc2)c2ccccc2S1(=O)=O | 1811456 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P][=Branch1][C][=O][=O] | C3(=O)C1=C(N4)c2ccccc2S1(=O)=O.c15ccccc1.CN3.C45 |
O=c1cc(CSc2nnc(N3CCCC3)n2C2CC2)occ1O | 1050427 | [O][=C][C][=C][Branch2][Ring1][Branch2][C][S][C][=N][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][Ring1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O] | O=c1cc6occ1O.c18nnc5n17.N15CCCC1.C17CC1.C46.S48 |
O=C(NCc1ccc(F)cc1)Nc1ccn(CCc2ccncc2)n1 | 1078463 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=Ring1][=N] | c18ccc(F)cc1.c16ccn7n1.c19ccncc1.O=C34.C7C9.N35.C58.N46 |
Cc1nonc1NC(=O)C(C)Oc1ccc(Cl)cc1Cl | 394938 | [C][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c14ccc(Cl)cc1Cl.Cc1nonc15.C2(=O)C3C.N25.O34 |
COc1ccc2c(ccn2CCC(=O)Nc2nc3c(s2)CCC3)c1 | 971612 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c15ccc2c(ccn27)c1.c16nc2c(s1)CCC2.C7CC4=O.CO5.N46 |
Cc1nccn1-c1ccc(NC(=O)COc2ccc(Cl)cc2)cn1 | 629030 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C] | c17ccc6cn1.c15ccc(Cl)cc1.Cc1nccn17.C3(=O)C4.N36.O45 |
Cc1cccc(OC2COCCN(C(=O)COc3ccccc3)C2)n1 | 1520382 | [C][C][=C][C][=C][C][Branch2][Ring1][O][O][C][C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=N][Ring2][Ring1][Branch2] | C17COCCN4C1.Cc1cccc6n1.c18ccccc1.C4(=O)C5.O67.O58 |
Cc1ccccc1NC(=O)c1nccc2c(N)cc(F)cc12 | 1530636 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][Ring1][N][Ring1][Branch2] | c15nccc2c(N)cc(F)cc12.Cc1ccccc14.C35=O.N34 |
Cc1nc(Cc2ccccc2F)[nH]c(=O)c1CCO | 798382 | [C][C][N][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][NH1][C][=Branch1][C][=O][C][=Ring1][#C][C][C][O] | Cc1nc3[nH]c(=O)c15.c14ccccc1F.C5CO.C34 |
Cc1cc(C)n2nc(C(=O)NCc3nc4ccccc4s3)nc2n1 | 413915 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2nc7nc2n1.c18nc2ccccc2s1.C57=O.N56.C68 |
CN(C(=O)CCC(C)(C)C)C1CCN(c2ccccc2)C1=O | 1182623 | [C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | C3(=O)CCC(C)(C)C.C14CCN5C1=O.c15ccccc1.CN34 |
N#CCc1ccccc1C(=O)OCCOc1ccccc1 | 806466 | [N][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc16.c15ccccc1.N#CC7.C26=O.C3C4.O23.O45 |
C#Cc1cccc(NC(=O)NCCc2nccn2Cc2ccccc2)c1 | 588720 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] | C#Cc1cccc6c1.c18nccn17.c19ccccc1.C34=O.C5C8.N36.N45.C79 |
COc1cc(Cl)c(C)cc1NC(=O)C1CCCN(C(N)=O)C1 | 407001 | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] | c14cc(Cl)c(C)cc15.C16CCCN3C1.C26=O.C3(N)=O.CO4.N25 |
COc1ccc(-c2noc(C(=O)N3CCCCC3)c2N)cc1 | 1138964 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][O][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N][N][C][=C][Ring2][Ring1][Ring2] | c15ccc7cc1.c17noc6c1N.N14CCCCC1.C46=O.CO5 |
Cc1nn(C)c2cnn(CCNC(=O)c3ccc4c(c3)OCCO4)c12 | 781556 | [C][C][=N][N][Branch1][C][C][C][C][=N][N][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2] | Cc1nn(C)c2cnn8c12.c17ccc2c(c1)OCCO2.C8C6.C57=O.N56 |
CC(=O)c1cc(C(=O)Nc2ccc(Cn3cncn3)cc2)n(C)c1 | 1555830 | [C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][N][Branch1][C][C][C][=Ring2][Ring1][Branch1] | c17cc6n(C)c1.c15ccc9cc1.n18cncn1.CC7=O.C46=O.N45.C89 |
COc1ccc(Br)c(CNC(=O)c2ccoc2)c1 | 622824 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][S] | c14ccc(Br)c7c1.c16ccoc1.C36=O.CO4.C57.N35 |
COc1ccc(Cl)cc1NCC(O)c1ccncc1 | 1809028 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c12ccc(Cl)cc14.c15ccncc1.C3C5O.CO2.N34 |
Cc1ccc(C(=O)NCC(C2CCOC2)N2CCOCC2)cc1 | 616113 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.N15CCOCC1.C17CCOC1.C4C57.C36=O.N34 |
C#CCN1CCN(C(=O)NCCc2cscn2)CC1 | 1365176 | [C][#C][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][S] | N15CCN3CC1.c17cscn1.C#CC5.C34=O.C6C7.N46 |
O=C(Nc1ccc(O)cc1)C1CC1c1cccc(Cl)c1 | 716473 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c13ccc(O)cc1.c15cccc(Cl)c1.C14CC15.O=C24.N23 |
COc1ccccc1CC(C)(C)C(=O)Nc1nccn(C)c1=O | 1285801 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O] | c14nccn(C)c1=O.c13ccccc15.C5C(C)(C)C2=O.CO3.N24 |
O=C(NCc1cccc(NC(=O)C2CC2)c1)c1ccc2ccccc2n1 | 198668 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c17ccc2ccccc2n1.c19cccc6c1.O=C37.C48=O.C18CC1.N35.C59.N46 |
COc1ccc(CN(C)C(=O)c2cccc(C(=O)N(C)C)c2)cc1 | 1085323 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c15ccc9cc1.c17cccc8c1.N36C.C37=O.C48=O.N4(C)C.CO5.C69 |
CC(=O)N1CCCc2cc(SC(F)F)ccc21 | 552520 | [C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][#Branch1][S][C][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring1][=C] | N13CCCc2cc4ccc21.S4C(F)F.CC3=O |
O=C(Nc1cccc2cccnc12)c1cc(Cl)cc2cccnc12 | 1642238 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1] | c15cc(Cl)cc2cccnc12.c14cccc2cccnc12.O=C35.N34 |
O=C(Nc1ccnc2c1ccc1ccccc12)c1cnccn1 | 1819054 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1] | c14ccnc2c1ccc1ccccc12.c15cnccn1.O=C35.N34 |
CC(NS(C)(=O)=O)C(=O)N1CCN(Cc2ccccn2)CC1 | 850585 | [C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | N13CCN5CC1.c17ccccn1.CC4C3=O.S6(C)(=O)=O.N46.C57 |
CC(=O)c1ccc(C)n(CCCCOc2ccccc2)c1=O | 473572 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][Branch1][=C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | c15ccc(C)n6c1=O.c14ccccc1.C6CCC3.CC5=O.O34 |
COc1cc(C#N)ccc1OCCN1C(C)COCC1C | 1153732 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][N][C][Branch1][C][C][C][O][C][C][Ring1][#Branch1][C] | c13cc(C#N)ccc14.N15C(C)COCC1C.C2C5.CO3.O24 |
CNC(=O)CN1CCN(C(=O)c2ccc(-n3cccc3)c(F)c2)CC1 | 937559 | [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N][C][C][Ring2][Ring1][Ring2] | c17ccc8c(F)c1.N16CCN5CC1.n18cccc1.C4(=O)C6.C57=O.CN4 |
Cc1cccc(C(=O)NC2COc3ccccc3C2=O)c1F | 1538449 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Ring2][F] | C15COc2ccccc2C1=O.Cc1cccc6c1F.C46=O.N45 |
O=C(CCC(=O)c1ccc(F)cc1)Nc1cccnc1 | 37492 | [O][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=C2CCC4=O.c14ccc(F)cc1.c13cccnc1.N23 |
CCCc1cc(C(=O)NCC(O)c2ccccc2C(F)(F)F)[nH]n1 | 1415557 | [C][C][C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][NH1][N][=Ring2][Ring1][Branch1] | c17ccccc18.c16cc5[nH]n1.C4C7O.C8(F)(F)F.CCC6.C35=O.N34 |
CCC(CC)NC(=O)c1cccc(S(C)(=O)=O)c1 | 246156 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2] | c14cccc(S(C)(=O)=O)c1.CCC3CC.C24=O.N23 |
CCC(Sc1n[nH]c(N)n1)C(=O)Nc1ccc(OC)cc1 | 1891765 | [C][C][C][Branch1][N][S][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c15ccc3cc1.CCC4C2=O.c16n[nH]c(N)n1.S46.N25.O3C |
CCc1onc(C)c1NC(=O)c1cn(C)nc1-c1ccccc1Cl | 1326935 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15onc(C)c13.c14cn(C)nc16.c16ccccc1Cl.C24=O.CC5.N23 |
COc1ccc(C(=O)N2CCCC2C(=O)NC2CC2)cc1 | 611591 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1] | c15ccc8cc1.N13CCCC17.C38=O.C47=O.C16CC1.CO5.N46 |
CCC(CC)n1ncc(S(=O)(=O)NC2CCCC2)c1N | 1245615 | [C][C][C][Branch1][Ring1][C][C][N][N][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][N] | n15ncc(S3(=O)=O)c1N.CCC5CC.C14CCCC1.N34 |
O=C(NCC1(N2CCOCC2)CCCCC1)Nc1nncs1 | 532943 | [O][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N][N][C][=N][N][=C][S][Ring1][Branch1] | C168CCCCC1.N16CCOCC1.c17nncs1.O=C34.N35.C58.N47 |
CC1(C)CC(=O)c2ccc(OCC(=O)NCCc3c[nH]cn3)cc2O1 | 237265 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch2] | CC1(C)CC(=O)c2ccc6cc2O1.c18c[nH]cn1.C5C4=O.C7C8.O56.N47 |
CN(c1ccc(C(=O)N2CCCCC2)c(Cl)c1)S(C)(=O)=O | 878586 | [C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc6c(Cl)c1.N13CCCCC1.S4(C)(=O)=O.CN45.C36=O |
CC(C)CC(C)N(C)C(=O)Cn1cnc2c(oc3ccccc32)c1=O | 410785 | [C][C][Branch1][C][C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=O] | n16cnc2c(oc3ccccc32)c1=O.CC(C)CC5C.C4(=O)C6.N45C |
COc1cccc(-c2n[nH]c(C)c2NC(=O)Cc2ccc(F)cc2)c1 | 455187 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1] | c14cccc7c1.c17n[nH]c(C)c15.c16ccc(F)cc1.C3(=O)C6.CO4.N35 |
CNC(=O)Cn1nc(CO)cc1-c1ccc(F)c(F)c1 | 1128029 | [C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.n13nc4cc15.C2(=O)C3.CN2.C4O |
CCOc1cccc(CNC(=O)Nc2ccc(C(=O)OC)cc2)c1 | 640685 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c17cccc%11c1.c19ccc%10cc1.C45=O.C3%10=O.CC6.O67.C8%11.N48.N59.O3C |
CC1CN(C)CCN1C(=O)c1[nH]c2ccccc2c1Cl | 1366635 | [C][C][C][N][Branch1][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl] | c14[nH]c2ccccc2c1Cl.CC1CN(C)CCN13.C34=O |
CCCN(Cc1cccnc1)C(=O)c1ccc2ncsc2c1 | 753253 | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2ncsc2c1.c17cccnc1.CCC4.N345.C36=O.C57 |
CN(Cc1cnn(C)c1)C(=O)Cc1csc(-c2ccccc2)n1 | 372174 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c16cnn(C)c1.c15csc7n1.c17ccccc1.C3(=O)C5.CN34.C46 |
COC(=O)c1nnc(C(=O)OC)c(C(=O)OC)n1 | 1533764 | [C][O][C][=Branch1][C][=O][C][=N][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=C] | c15nnc6c7n1.C25=O.C36=O.C47=O.CO2.O3C.O4C |
O=C(C1Cc2ccccc2O1)N1CCC(OCc2ccccc2)CC1 | 884974 | [O][=C][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | C16Cc2ccccc2O1.N13CCC5CC1.c17ccccc1.O=C36.O45.C47 |
CCCNC(=O)CNC(=O)N(C)C(C)c1ccc(OC)cc1 | 1720549 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c19ccc5cc1.C2(=O)C7.CCC6.C34=O.N48C.C89C.N26.N37.O5C |
CCN(Cc1cccc(Cl)c1)C(=O)Cc1c(C)noc1C | 1652092 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c15cccc(Cl)c1.c16c(C)noc1C.C2(=O)C6.N234.CC3.C45 |
CC(=O)C(C)Cn1cnc2c(nnn2-c2ccccc2)c1=O | 1312310 | [C][C][=Branch1][C][=O][C][Branch1][C][C][C][N][C][=N][C][=C][Branch1][=C][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O] | n13cnc2c(nnn24)c1=O.CC(=O)C(C)C3.c14ccccc1 |
COC(=O)c1ccc(Cn2ccc(=O)c3c(C)cc(C)cc32)o1 | 743681 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][=N][O][Ring2][Ring1][Ring1] | n16ccc(=O)c2c(C)cc(C)cc21.c15ccc7o1.C45=O.CO4.C67 |
COc1ccc(NC(=O)NCCCC(N)=O)cc1OC | 626595 | [C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][=O][C][=C][Ring1][S][O][C] | c14ccc7cc15.C6CCC(N)=O.C23=O.CO4.N27.N36.O5C |
CC(Cc1ccc(Cl)cc1)N(C)C(=O)NCc1cnn(C)c1 | 1135517 | [C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c16ccc(Cl)cc1.c17cnn(C)c1.CC4C6.N24C.C23=O.N35.C57 |
O=C(CCc1nc(-c2ccccc2Cl)no1)Nc1ccncc1 | 345136 | [O][=C][Branch2][Ring1][Branch1][C][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][Ring1][N][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccccc1Cl.c15nc6no1.c14ccncc1.O=C3CC5.N34 |
CC(=O)Nc1c(-c2ccc(Cl)cc2)nc2cc(C)ccn12 | 318367 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][P][Ring1][#Branch1] | c14c5nc2cc(C)ccn12.c15ccc(Cl)cc1.CC3=O.N34 |
COc1ccc(OC)c(-c2ccc(CO)c(=O)n2C(C)C)c1 | 1250345 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch2][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | c17ccc6c(=O)n15.c13ccc4c7c1.C5(C)C.CO3.O4C.C6O |
CCC1CCC(NC(=O)CCn2ncc(=O)c3ccccc32)CC1 | 1187383 | [C][C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring2][Ring1][=Branch1] | n16ncc(=O)c2ccccc21.C17CCC5CC1.C4(=O)CC6.CC7.N45 |
Cn1cccc1C(=O)OCC(=O)Nc1ccc(F)cc1F | 71033 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.Cn1cccc16.C4C3=O.C26=O.O24.N35 |
COc1c(Br)cccc1CCNC(=O)c1ccnn1C | 1321942 | [C][O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C] | c13c6cccc1Br.c15ccnn1C.C6C4.C25=O.CO3.N24 |
O=S1(=O)N=C(N2CCCCC2)c2ccccc21 | 3005 | [O][=S][=Branch1][C][=O][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | O=S1(=O)N=C(N2CCCCC2)c2ccccc21 |
CC(NC(=O)c1ccc(CNC(N)=O)cc1)c1ccccc1Cl | 368285 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][N][=O][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccc8cc1.c17ccccc1Cl.CC47.C26=O.C3(N)=O.N24.C58.N35 |
Cc1cc(F)ccc1S(=O)(=O)NCCOCC(C)C | 756255 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][C][C] | Cc1cc(F)ccc1S5(=O)=O.C3C(C)C.C4C2.N45.O23 |
O=C(Nc1ncccc1O)c1cncc(Br)c1 | 200016 | [O][=C][Branch1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c13ncccc1O.c14cncc(Br)c1.O=C24.N23 |
CC(C)(NC(=O)c1ccnnc1)c1ccc(F)cc1 | 1914958 | [C][C][Branch1][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c14ccnnc1.CC35C.C24=O.N23 |
COC(=O)N1CCCN(C(=O)NC2CCc3ccccc3C2)CC1 | 941002 | [C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | C18CCc2ccccc2C1.N15CCCN6CC1.C45=O.C67=O.CO4.N78 |
O=C(CCn1c(=O)oc2ccccc21)Oc1ccccc1F | 1850925 | [O][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | n15c(=O)oc2ccccc21.c14ccccc1F.O=C3CC5.O34 |
NC(=O)Cn1cnc2cc(-c3ccccc3)sc2c1=O | 268867 | [N][C][=Branch1][C][=O][C][N][C][=N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][Ring1][#C][=O] | n14cnc2cc5sc2c1=O.c15ccccc1.NC(=O)C4 |
CCOC(=O)N1CCC(C(=O)Nc2ccc(F)c(F)c2)CC1 | 202098 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][P] | c17ccc(F)c(F)c1.N14CCC8CC1.C34=O.C58=O.CC6.O36.N57 |
COC(C)C(=O)NCCNc1nc2ccccc2s1 | 768371 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17nc2ccccc2s1.C4(C)C3=O.C5C6.CO4.N35.N67 |
CC1CCN(S(=O)(=O)c2ccc(F)cc2Br)CC1 | 489689 | [C][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][C][C][Ring1][P] | S3(=O)(=O)c1ccc(F)cc1Br.CC1CCN3CC1 |
N#Cc1ccc(NC(=O)COc2ccccc2)cc1Cl | 131400 | [N][#C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][Cl] | N#Cc1ccc6cc1Cl.c15ccccc1.C3(=O)C4.N36.O45 |
O=C(Nc1ccc(-n2cccn2)c(Cl)c1)N1CCOCC1C1CC1 | 1911499 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15ccc6c(Cl)c1.N14CCOCC17.n16cccn1.O=C34.C17CC1.N35 |
Cc1ccc2cccc(OCC(=O)NC(C)c3ccc(F)cc3)c2n1 | 268829 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2] | Cc1ccc2cccc6c2n1.c18ccc(F)cc1.C5C4=O.C78C.O56.N47 |
Cc1ccc(NC(=O)Cn2c(-c3nc(C)no3)cccc2=O)c(C)c1 | 1855155 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][C][=C][C][Ring1][N][=O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc5c(C)c1.n16c7cccc1=O.c17nc(C)no1.C4(=O)C6.N45 |
CNC(=O)c1cccc(OC(=O)c2cnn(-c3ccccn3)c2C)c1 | 1089152 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][Branch1] | c17cccc6c1.c18cnn9c1C.c19ccccn1.C57=O.C48=O.CN5.O46 |
N#Cc1ccccc1Oc1ccc(NC(=O)N(CCO)C2CC2)cc1 | 1575318 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1][C][=C][Ring1][S] | N#Cc1ccccc15.c16ccc8cc1.C34=O.N479.C7CO.C19CC1.O56.N38 |
CC(Cc1ccsc1)NC(=O)c1sccc1Br | 657886 | [C][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Br] | c14sccc1Br.c15ccsc1.CC3C5.C24=O.N23 |
Cc1ccc2[nH]c(-c3nc(CCN(C)C(=O)CC(C)C)no3)cc2c1 | 1085252 | [C][C][=C][C][=C][NH1][C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=N][O][Ring1][#C][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2[nH]c7cc2c1.c17nc6no1.C4(=O)CC(C)C.C6C5.N45C |
COc1cccc(NC(=O)NCC(=O)NCCc2ccccc2C)c1 | 245691 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | c16cccc9c1.c1%10ccccc1C.C7C5=O.C34=O.C8C%10.CO6.N39.N47.N58 |
CCNc1ccnc(C(=O)NC(C)C(=O)NC)c1 | 723088 | [C][C][N][C][=C][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Ring1][#C] | c16ccnc7c1.C5(C)C3=O.C27=O.CC4.N46.N25.N3C |
Cc1n[nH]c(C(=O)NCCCn2cccn2)c1Br | 660595 | [C][C][=N][NH1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][S][Br] | Cc1n[nH]c5c1Br.n16cccn1.C4CC6.C35=O.N34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.