SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
NC(=O)Cn1cc(NC(=O)C2CC2c2cccc(Cl)c2)cn1 | 1853997 | [N][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C] | c17cccc(Cl)c1.n16cc4cn1.NC(=O)C6.C15CC17.C35=O.N34 |
Cc1c(C(=O)NCCC(=O)N2CCCCC2)cnn1C | 308063 | [C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Ring2][Ring1][C][C] | Cc1c6cnn1C.N14CCCCC1.C5CC4=O.C36=O.N35 |
O=C(NC1CC1)C1CCN(c2ccccc2Oc2ccccc2)C1=O | 491923 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | C17CCN8C1=O.c18ccccc14.c15ccccc1.O=C37.C16CC1.N36.O45 |
CCOC(=O)c1cncc(C(=O)OCC)c1Cl | 442724 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][Ring1][O][Cl] | c16cncc7c1Cl.C26=O.C37=O.CC4.O24.O35.C5C |
O=C(Cc1csc(-c2ccoc2)n1)NCc1cc(F)ccc1F | 1182400 | [O][=C][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c16cc(F)ccc1F.c15csc7n1.c17ccoc1.O=C3C5.N34.C46 |
Cc1cccc(F)c1NC(=O)c1scnc1C | 1483899 | [C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C] | Cc1cccc(F)c13.c14scnc1C.C24=O.N23 |
CN1CC(C(=O)NCc2cccnc2OCC(F)(F)F)CC1=O | 600495 | [C][N][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Branch1][=O] | CN1CC7CC1=O.c18cccnc15.C4C(F)(F)F.C37=O.N36.C68.O45 |
O=C(NC1CC1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 | 373599 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] | C16CCN4CC1.c17ccc(F)cc1.S4(=O)(=O)C7.O=C36.C15CC1.N35 |
CC(C)c1nc(CC(=O)N2CCCC2c2ccncc2)cs1 | 579790 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring1] | c14nc5cs1.N13CCCC16.c16ccncc1.C5C3=O.CC4C |
CCOc1cc(NC(=O)c2sc(C)cc2OC)ccc1OC | 963316 | [C][C][O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][O][C][=C][C][=C][Ring1][P][O][C] | c15cc8ccc17.c19sc(C)cc16.C39=O.CC4.O45.N38.O6C.O7C |
O=C(NCC(O)Cc1ccc(F)cc1F)c1ccoc1 | 1549511 | [O][=C][Branch2][Ring1][Ring2][N][C][C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][=C][O][C][=Ring1][Branch1] | c15ccc(F)cc1F.C3C(O)C5.c14ccoc1.O=C24.N23 |
Cc1ncsc1CNC(=O)NC(c1nnc2ccccn12)C(C)C | 1016022 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][C] | c18nnc2ccccn12.Cc1ncsc17.C68C(C)C.C34=O.C57.N35.N46 |
COc1ccc(C(=O)Nc2cccc3cccnc23)c(N)c1 | 1251795 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][N][=C][Ring2][Ring1][Ring2] | c16cccc2cccnc12.c15ccc7c(N)c1.C47=O.CO5.N46 |
COCc1nn2c(N)cc(C)nc2c1-c1ccccc1 | 1780588 | [C][O][C][C][=N][N][C][Branch1][C][N][=C][C][Branch1][C][C][=N][C][Ring1][Branch2][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nn2c(N)cc(C)nc2c15.c15ccccc1.CO3.C34 |
Cc1cc(NC(=O)c2ccc(F)cc2Br)no1 | 306321 | [C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][=N][O][Ring1][S] | c15ccc(F)cc1Br.Cc1cc4no1.C35=O.N34 |
CC(C)C(NC(=O)NCc1ccnn1C)c1ccc2c(c1)OCCO2 | 610839 | [C][C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.c17ccnn1C.CC(C)C58.C34=O.N35.N46.C67 |
Cc1ccc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)c(C)c1 | 114003 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc5c(C)c1.n16nc7ccc1=O.c17cccs1.C4(=O)C6.N45 |
Cc1noc2nc(C(C)C)cc(C(=O)NCCc3ccccc3)c12 | 475873 | [C][C][=N][O][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cc1noc2nc7cc6c12.c18ccccc1.C7(C)C.C46=O.C5C8.N45 |
CN(Cc1ccccc1)C(=O)CNC(=O)c1ccnc2c1OCO2 | 1174655 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1] | c17ccnc2c1OCO2.c18ccccc1.C3(=O)C6.CN35.C47=O.C58.N46 |
COCC(C)NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2 | 94200 | [C][O][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][Ring1][O] | S6(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2.C4C5C.CO4.N56 |
O=C(NC1CCCC1)c1cn(C2CCN(c3cnccn3)CC2)nn1 | 917901 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][N][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][=N][Ring1][P] | C18CCN5CC1.c17cn8nn1.c15cnccn1.C16CCCC1.O=C47.N46 |
Cc1noc(C)c1C(C)C(=O)NC1(c2cccc(Cl)c2)CC1 | 1884805 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | Cc1noc(C)c15.c16cccc(Cl)c1.C5(C)C3=O.C146CC1.N34 |
COc1cccc(CN(C)C(=O)c2ccc(C)c(F)c2)c1OC | 346145 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1][O][C] | c14cccc8c15.c17ccc(C)c(F)c1.N36C.C37=O.CO4.C68.O5C |
COCc1ccc(CNC(=O)N2CCN(c3ccccc3)CC2)cc1 | 400850 | [C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | c19ccc%10cc1.N15CCN8CC1.c18ccccc1.C45=O.CO6.C69.C7%10.N47 |
CN1CC(C(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)CC1=O | 1421182 | [C][N][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring1][#C][C][C][Ring2][Ring1][#Branch1][=O] | c15ccc(C#N)cn1.CN1CC8CC1=O.C17CCC6CC1.C48=O.N47.O56 |
COCCc1noc(Cn2ccc3ccn(CC4CC4)c3c2=O)n1 | 871297 | [C][O][C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][N][C][=C][C][C][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][C][Ring1][=N][=O][=N][Ring2][Ring1][Ring2] | n16ccc2ccn7c2c1=O.c18noc9n1.C5C8.C1%10CC1.CO5.C69.C7%10 |
CC(=O)C(C)n1nc(CO)cc1-c1ccc(F)cc1 | 1127502 | [C][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n12nc3cc14.c14ccc(F)cc1.CC(=O)C2C.C3O |
O=C(NCc1ccccc1F)c1scnc1C1CC1 | 1733240 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c15ccccc1F.c14scnc16.O=C24.C16CC1.N23.C35 |
CNc1nnc(-c2c(-c3ccccc3)cnn(C)c2=O)s1 | 1886343 | [C][N][C][=N][N][=C][Branch2][Ring1][#Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][C][C][C][Ring1][=N][=O][S][Ring2][Ring1][Ring1] | c15c6cnn(C)c1=O.c14nnc5s1.c16ccccc1.CN4 |
CC(=O)c1cccc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)c1 | 73705 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Branch1] | c16cccc(S4(=O)=O)c1.c15ccc7cc1.n17cnnn1.CC6=O.N45 |
Nc1cc(C(=O)CN2CCOCC2)ccc1Br | 1248641 | [N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Br] | Nc1cc4ccc1Br.N13CCOCC1.C4(=O)C3 |
C=CCNC(=O)c1nnc(N2CCC(C)CC2)c2ccccc12 | 455462 | [C][=C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1] | c16nnc5c2ccccc12.N15CCC(C)CC1.C=CC4.C36=O.N34 |
O=C(CCC(=O)c1cccs1)Nc1ccc(Cl)cc1 | 171540 | [O][=C][Branch1][=C][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C2CCC4=O.c13ccc(Cl)cc1.c14cccs1.N23 |
O=C(Nc1ccnc2ccnn12)c1ccc2c(c1)OCCO2 | 1204493 | [O][=C][Branch1][#C][N][C][=C][C][=N][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c14ccnc2ccnn12.O=C35.N34 |
CC(Sc1ccc(F)cc1)C(=O)N(C)CCC#N | 1044960 | [C][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N] | c15ccc(F)cc1.CC4C2=O.C3CC#N.N23C.S45 |
Cc1noc(C)c1S(=O)(=O)NCCc1nccs1 | 522719 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][C][=C][S][Ring1][Branch1] | Cc1noc(C)c1S3(=O)=O.c14nccs1.C2C4.N23 |
Cc1ccnc(N2CCC(C(=O)NCc3ccccn3)CC2)n1 | 464400 | [C][C][=C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | Cc1ccnc6n1.N16CCC7CC1.c18ccccn1.C47=O.N45.C58 |
Cc1nc(CC(=O)NCc2ccc(OCC(F)(F)F)nc2)cs1 | 1101005 | [C][C][=N][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N][=C][S][Ring2][Ring1][=Branch1] | c18ccc5nc1.Cc1nc7cs1.C4C(F)(F)F.C7C3=O.N36.C68.O45 |
CCC1C(=O)NCCN1Cc1cc(F)c(F)cc1F | 1439961 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | c14cc(F)c(F)cc1F.C13C(=O)NCCN12.CC3.C24 |
CNC(=O)C(C)NC(=O)c1cc(OC)ccc1O | 566925 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O] | c16cc4ccc1O.C2(=O)C5C.C36=O.CN2.N35.O4C |
Cn1c(CCCNC(=O)CCc2ccccc2)nc2ccccc21 | 521719 | [C][N][C][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | Cn1c5nc2ccccc21.c16ccccc1.C3(=O)CC6.C5CC4.N34 |
CCCOC1CCCN(C(=O)C2CNC(=O)N2)C1 | 1368827 | [C][C][C][O][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][=C] | C15CCCN3C1.C16CNC(=O)N1.CCC4.C36=O.O45 |
CCC(=O)NCC(=O)Nc1ccccc1Br | 249896 | [C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c15ccccc1Br.CCC2=O.C4C3=O.N24.N35 |
COc1ccc(NC(=O)CSc2nnc(C(C)C)o2)cc1Cl | 127199 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][Cl] | c14ccc6cc1Cl.c18nnc7o1.C3(=O)C5.C7(C)C.CO4.N36.S58 |
CCOC(=O)C(C)N1CCC(Nc2ccccc2OC)CC1 | 1726325 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][#C] | N16CCC8CC1.c17ccccc15.C3(=O)C6C.CC4.O34.N78.O5C |
CCC(Oc1ccc(C)cc1)C(=O)Nc1cc(N)ccc1OC | 311420 | [C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][C] | c16cc(N)ccc15.c14ccc(C)cc1.CCC3C2=O.O34.N26.O5C |
Cc1nc(C)c(CNC(=O)c2c(O)cccc2O)s1 | 1425179 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][S][Ring2][Ring1][C] | c15c(O)cccc1O.Cc1nc(C)c6s1.C35=O.C46.N34 |
O=C(Nc1ccc2c(c1)COC2)N1CCc2ccc(Cl)cc2C1 | 1919337 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O] | N14CCc2ccc(Cl)cc2C1.c15ccc2c(c1)COC2.O=C34.N35 |
O=C(c1ccncc1)N1CC2CCc3c(n[nH]c3C(F)(F)F)C2C1 | 1699102 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][=Branch1][=C][=N][NH1][C][=Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][C][Ring1][S] | N14CC2CCc3c(n[nH]c36)C2C1.c15ccncc1.C6(F)(F)F.O=C45 |
COc1cccc2c1OCC(NC(=O)CC1CCCC1)C2 | 1887736 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][#C] | c14cccc2c1OCC5C2.C16CCCC1.C3(=O)C6.CO4.N35 |
COCCn1ccc2nc3ccn(N)c(=O)c3cc2c1=O | 1819145 | [C][O][C][C][N][C][=C][C][=N][C][C][=C][N][Branch1][C][N][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=C][Ring1][N][C][Ring1][S][=O] | n15ccc2nc3ccn(N)c(=O)c3cc2c1=O.C4C5.CO4 |
CC(C)NC(=O)CNC(=O)COc1ccc(Br)cc1 | 1603343 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.C2(=O)C7.C3(=O)C4.CC6C.N26.N37.O45 |
CC(NC(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccncc1 | 884019 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccc(S(N)(=O)=O)cc1.c16ccncc1.CC46.C23=O.N24.N35.C57 |
COc1cc(NC(=O)CC2C(=O)Nc3ncnn32)cc(OC)c1 | 256631 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][=N][N][Ring1][Branch1][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | C4(=O)CC1C(=O)Nc2ncnn21.c15cc6cc7c1.CO5.N47.O6C |
Cc1csc(NC(=O)C2CN(C(=O)c3cnccn3)C2)n1 | 963580 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring2] | Cc1csc6n1.c17cnccn1.C18CN5C1.C48=O.C57=O.N46 |
NC(=O)c1ncn2c(C(=O)NC3CC3)cc(-c3ccco3)nc12 | 748681 | [N][C][=Branch1][C][=O][C][N][=C][N][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring2][Ring1][Ring2][Ring1][P] | c16ncn2c7cc8nc12.c18ccco1.NC6=O.C47=O.C15CC1.N45 |
CNC(=O)C1CCCCN1C(=O)c1cnn(-c2ccccc2C)c1C | 449759 | [C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Ring1][N][C] | C15CCCCN14.c16cnn7c1C.c17ccccc1C.C35=O.C46=O.CN3 |
CC(C)CCC(NC(=O)C1COCCO1)C(C)(C)C | 1205539 | [C][C][Branch1][C][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][O][C][C][O][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | CC(C)CCC3C(C)(C)C.C14COCCO1.C24=O.N23 |
Cc1cc(C)nc(NCCCOCC2CCCO2)n1 | 1551415 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][=C][N][C][C][C][O][C][C][C][C][C][O][Ring1][Branch1][=N][Ring2][Ring1][C] | Cc1cc(C)nc6n1.C17CCCO1.C5CC3.N56.O34.C47 |
O=C1NC2(CCN(C(=O)Nc3ccccc3)CC2)Oc2ccccc21 | 338333 | [O][=C][N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | O=C1NC2(CCN4CC2)Oc2ccccc21.c16ccccc1.C45=O.N56 |
COc1cccc(NC(=O)C2CC(=O)N(C)C2c2cccs2)c1 | 1715217 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | C16CC(=O)N(C)C17.c14cccc5c1.c17cccs1.C36=O.CO4.N35 |
Cc1ccc(-n2nnnc2SCC2CCCO2)cc1 | 1830808 | [C][C][=C][C][=C][Branch1][P][N][N][=N][N][=C][Ring1][Branch1][S][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.n15nnnc16.C14CCCO1.S36.C34 |
CCN(CC(=O)NC(C)C)Cc1ccc(C#N)cc1F | 743042 | [C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F] | c17ccc(C#N)cc1F.C4C2=O.N346.C5(C)C.CC3.N25.C67 |
O=C(c1ccco1)N1CCOCC1c1nccc(NCC2CC2)n1 | 1752880 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=N][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][=N][Ring1][O] | N13CCOCC18.c18nccc5n1.c16ccco1.O=C36.C17CC1.N45.C47 |
Cc1cc(CN(C)C(=O)c2ccc(OCC3CC3)cc2)no1 | 1668415 | [C][C][=C][C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][O][=N][O][Ring2][Ring1][Branch1] | c18ccc6cc1.Cc1cc9no1.N47C.C48=O.C1%10CC1.C79.O56.C5%10 |
CN(C)c1ccccc1NC(=O)CCc1ccccn1 | 693650 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13ccccc14.c15ccccn1.C2(=O)CC5.CN3C.N24 |
Cn1c(N)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 | 568788 | [C][N][C][Branch1][C][N][=N][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(Cl)c(Cl)c1.Cn1c5nnc1N.C3C2=O.S35.N24 |
COC(C)(C)c1noc(-c2ccc(NC(=O)NC(C)C)cc2)n1 | 1279577 | [C][O][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][=N][=N][Ring2][Ring1][C] | c19ccc7cc1.c18noc9n1.C58(C)C.C34=O.C6(C)C.CO5.N37.N46 |
CC(C)OCC(=O)NCc1cc(Br)c2c(c1)OCCO2 | 683408 | [C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] | c17cc(Br)c2c(c1)OCCO2.C5C3=O.CC4C.O45.N36.C67 |
COc1ccc(Cl)cc1NC(=O)NCCSc1nccn1C | 1865474 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][S][C][=N][C][=C][N][Ring1][Branch1][C] | c14ccc(Cl)cc17.c18nccn1C.C23=O.C5C6.CO4.N27.N35.S68 |
CC(c1ccco1)N(C(=O)NC1CCC(=O)N(C)C1)C1CC1 | 1291634 | [C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][C][C][C][Ring1][Ring1] | C16CCC(=O)N(C)C1.c17ccco1.CC47.N245.C23=O.C15CC1.N36 |
NC(=O)C1CCN(C(=O)c2cccnc2Sc2ccccc2)CC1 | 926276 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | C14CCN3CC1.c15cccnc16.c17ccccc1.NC4=O.C35=O.S67 |
COCC(NC(=O)c1csc(-c2cccs2)n1)C(N)=O | 1325775 | [C][O][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][Branch1][C][N][=O] | C4C5C(N)=O.c16csc7n1.c17cccs1.C36=O.CO4.N35 |
Clc1ccc2c(c1)CN(Cc1nc(C3CC3)no1)CC2 | 1739473 | [Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][C][Ring1][S] | Clc1ccc2c(c1)CN4CC2.c15nc6no1.C16CC1.C45 |
CCCCOc1ccc(C(=O)Nc2nnc(-c3ccccn3)o2)cc1 | 1769948 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc8cc1.c17nnc9o1.c19ccccn1.CCCC5.C48=O.O56.N47 |
COC(=O)c1cc(C)ccc1OCc1nnc(C(C)C)n1C | 1468790 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C] | c15cc(C)ccc14.c16nnc7n1C.C25=O.C7(C)C.CO2.O34.C36 |
CCC(C(=O)Nc1nccs1)n1c(N)nnc1SCC#N | 520796 | [C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][N][C][Branch1][C][N][=N][N][=C][Ring1][=Branch1][S][C][C][#N] | n15c6nnc1N.CCC5C2=O.c14nccs1.C3C#N.N24.S36 |
COc1ccc(F)cc1NC(=O)N1CCC(N2CCNC2=O)CC1 | 1424381 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][C][Ring1][N] | c15ccc(F)cc16.N14CCC7CC1.N17CCNC1=O.C34=O.CO5.N36 |
O=C(NCc1nc2ccccc2[nH]1)c1cc2n(n1)CCCO2 | 1394399 | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1] | c16nc2ccccc2[nH]1.c15cc2n(n1)CCCO2.O=C35.N34.C46 |
Nc1nccnc1C(=O)NCc1cccnc1Oc1cccc(F)c1 | 1633842 | [N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Nc1nccnc16.c17cccnc13.c14cccc(F)c1.C26=O.N25.C57.O34 |
CSc1ccccc1NCC(=O)N(C)C(C)c1ccccc1 | 1201903 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc15.c16ccccc1.C3C2=O.N24C.C46C.CS7.N35 |
CCN(Cc1cccc(Cl)c1)C(=O)CNS(C)(=O)=O | 1659102 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | c17cccc(Cl)c1.C2(=O)C5.S6(C)(=O)=O.N234.CC3.C47.N56 |
CN1CC2=C(C1=O)C(c1ccc(F)cc1)NC(=O)N2 | 99790 | [C][N][C][C][=C][Branch1][Branch1][C][Ring1][Branch1][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Ring1][S] | CN1CC2=C(C1=O)C3NC(=O)N2.c13ccc(F)cc1 |
CN(CCC#N)C(=O)c1cccc(C(F)(F)F)c1 | 1619555 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c14cccc5c1.C3CC#N.C5(F)(F)F.CN23.C24=O |
CC1(C)Cc2c(sc(NC(=O)NCCO)c2C(N)=O)CO1 | 134483 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=Branch1][S][C][Branch1][#Branch2][N][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][N][C][Branch1][C][N][=O][C][O][Ring2][Ring1][Ring2] | CC1(C)Cc2c(sc6c27)CO1.C34=O.C5CO.C7(N)=O.N36.N45 |
CCN(CC)C(=O)CCC(=O)Nc1cc(C(F)(F)F)ccc1O | 1309078 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O] | c16cc7ccc1O.C2(=O)CCC3=O.C7(F)(F)F.N245.CC4.C5C.N36 |
CC(=O)Nc1cc(NCc2noc(C(C)C)n2)ccc1C | 1288844 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][P][N][C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][=C][C][=C][Ring1][S][C] | c15cc6ccc1C.c17noc8n1.CC3=O.C8(C)C.N35.N46.C47 |
Cn1cc(CNC(=O)Nc2ccc(Br)cc2Cl)cn1 | 1658219 | [C][N][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C][=N][Ring2][Ring1][C] | c16ccc(Br)cc1Cl.Cn1cc7cn1.C34=O.C57.N35.N46 |
NC(=O)CC1CCN(C(=O)c2ccc(OCC(F)F)nc2)CC1 | 1383892 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O][C][C][Ring2][Ring1][Ring1] | C17CCN3CC1.c16ccc5nc1.NC(=O)C7.C4C(F)F.C36=O.O45 |
Cc1nc(CNC(=O)c2cc3cccc(F)c3o2)nc2ccccc12 | 1271152 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] | Cc1nc7nc2ccccc12.c16cc2cccc(F)c2o1.C46=O.C57.N45 |
Cc1cc(C)n(Cc2cccc(CNC(=O)Cc3ccc[nH]3)c2)n1 | 1375582 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring1][S][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n6n1.c18cccc9c1.c17ccc[nH]1.C4(=O)C7.C68.C59.N45 |
COc1ccccc1NC(=O)COc1cccc2ccc(C)nc12 | 144917 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][O][Ring1][#Branch1] | c16cccc2ccc(C)nc12.c15ccccc17.C3(=O)C4.CO5.N37.O46 |
Cc1cc(NC(=O)N(C)CC(C)C)n(C(C)(C)C)n1 | 1661343 | [C][C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring2][Ring1][C] | Cc1cc5n6n1.C4C(C)C.C6(C)(C)C.C23=O.N34C.N25 |
CC(C)c1noc(C2CCCN2C(=O)Cc2cccs2)n1 | 1151816 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][C] | c14noc6n1.C16CCCN13.c15cccs1.C3(=O)C5.CC4C |
Cn1c(C(N)=O)ccc1-c1ccccc1Br | 890866 | [C][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | Cn1c2ccc13.c13ccccc1Br.C2(N)=O |
O=C(COc1ccc2ccccc2c1)Nc1ccc2nn[nH]c2c1 | 1895055 | [O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2ccccc2c1.c16ccc2nn[nH]c2c1.O=C3C4.O45.N36 |
O=C(NCc1nc(-c2ccccc2)c[nH]1)c1nc2ccccc2s1 | 1284519 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2ccccc2s1.c16nc7c[nH]1.c17ccccc1.O=C35.N34.C46 |
Cc1n[nH]c(C)c1-c1cccc2c(C(N)=O)cccc12 | 1508348 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Ring1][=N][Ring1][=Branch2] | c14cccc2c3cccc12.Cc1n[nH]c(C)c14.C3(N)=O |
CCOC(=O)N1CCN(C(=O)c2cccc3c2ccn3C)CC1 | 833494 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][C] | c18cccc2c1ccn2C.N15CCN6CC1.C45=O.C68=O.CC7.O47 |
NC(=O)c1ccccc1NCC(=O)Nc1cc(F)ccc1F | 271993 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.c16ccccc14.C3C2=O.NC6=O.N34.N25 |
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