SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1nn(CC(=O)N(C)Cc2c(C)nn(C)c2C)cc1Cl | 62163 | [C][C][=N][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1][Cl] | c16c(C)nn(C)c1C.Cc1nn5cc1Cl.C5C3=O.N34C.C46 |
O=C(c1cnns1)N1CCCC1c1nnc2n1CCCCC2 | 890192 | [O][=C][Branch1][Branch2][C][=C][N][=N][S][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c15nnc2n1CCCCC2.N13CCCC15.c14cnns1.O=C34 |
COc1ccc(-c2csc(C#N)c2NC(=O)C2CC2)cc1 | 1663591 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1] | c17csc(C#N)c15.c14ccc7cc1.C36=O.C16CC1.CO4.N35 |
COc1ccc(C#N)c(OCCOc2ccccc2)c1 | 1784831 | [C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=N][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c15ccc(C#N)c6c1.c17ccccc1.C3C4.CO5.O36.O47 |
CCC(=O)Nc1ccccc1OCc1cc(=O)n2ccccc2n1 | 341614 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O] | c17cc(=O)n2ccccc2n1.c16ccccc15.CCC3=O.N36.O45.C47 |
CC(=O)N(Cc1cccnc1)c1nc2c(C)cccc2s1 | 87625 | [C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c15nc2c(C)cccc2s1.c16cccnc1.CC3=O.N345.C46 |
Cc1nn(CC(=O)Nc2cccc(C#N)c2)cc1Br | 1486996 | [C][C][=N][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][P][Br] | c14cccc(C#N)c1.Cc1nn5cc1Br.C5C3=O.N34 |
Cc1cnn(C2CCCN(C(=O)c3ccc4c(c3)NC(=O)CO4)C2)c1 | 938243 | [C][C][C][=N][N][Branch2][Ring2][Ring2][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][Branch2] | c16ccc2c(c1)NC(=O)CO2.C17CCCN5C1.Cc1cnn7c1.C56=O |
COc1cccc(C(=O)NCC(OC)c2cccc(F)c2)c1OC | 1526582 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][O][C] | c15cccc8c16.c19cccc(F)c1.C7C49.C38=O.CO5.N37.O4C.O6C |
CC1CCCN(S(=O)(=O)N(C)CCc2ccccn2)C1 | 818215 | [C][C][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | CC1CCCN(S(=O)(=O)N3C)C1.c14ccccn1.C3C4 |
O=C(Nc1ccc2c(c1)COC2)N1CCCC(n2cccn2)C1 | 1426938 | [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][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O] | c15ccc2c(c1)COC2.N14CCCC6C1.n16cccn1.O=C34.N35 |
CC(Sc1nnc(N2CCOCC2)n1C)c1ccccc1Cl | 413930 | [C][C][Branch2][Ring1][Ring2][S][C][=N][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16nnc4n1C.c15ccccc1Cl.N14CCOCC1.CC35.S36 |
O=C(CN1CCCCC1=O)NCCc1c(Cl)cccc1Cl | 1539269 | [O][=C][Branch1][O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][N][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c15c(Cl)cccc1Cl.N14CCCCC1=O.O=C2C4.C3C5.N23 |
Cc1ccc(C(C)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)o1 | 1051561 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][O][Ring2][Ring1][Branch1] | S4(=O)(=O)c1cccc(S(N)(=O)=O)c1.Cc1ccc5o1.C35C.N34 |
CC(=O)c1sc(NC(=O)c2ccccc2S(C)(=O)=O)nc1C | 1594888 | [C][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][=Ring2][Ring1][C][C] | c16ccccc1S(C)(=O)=O.c15sc4nc1C.CC5=O.C36=O.N34 |
CCc1ccc(OCC(=O)N2CCC(O)CC2)cc1 | 1808860 | [C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][P] | c16ccc5cc1.N13CCC(O)CC1.C4C3=O.CC6.O45 |
O=C(c1ccoc1)N1CCC2OCCCC2(COCC2CCC2)C1 | 1489276 | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][O][C][C][C][C][Ring1][=Branch1][Branch1][#Branch2][C][O][C][C][C][C][C][Ring1][Ring2][C][Ring1][P] | N13CCC2OCCCC27C1.c16ccoc1.C18CCC1.O=C36.C47.O45.C58 |
NC(=O)c1ccc(C#CCNC(=O)Cn2cccn2)cc1 | 1522435 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][#C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c15ccc(C#CC4)cc1.n16cccn1.C3(=O)C6.NC5=O.N34 |
CCN(CC)c1nc(N2CCN(CCO)CC2)nc2ccccc12 | 322983 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | c16nc7nc2ccccc12.N17CCN5CC1.N346.C5CO.CC3.C4C |
CC(=O)c1ccc(F)c(NC(=O)CCc2ccco2)c1 | 707391 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][P] | c15ccc(F)c4c1.C3(=O)CC6.c16ccco1.CC5=O.N34 |
CCCCCNC(=O)COc1ccc2c(c1)CCC2 | 1653407 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.CCCCC6.C3(=O)C4.N36.O45 |
CC(OC(=O)Cn1ccc(N)n1)C(=O)NC(C)(C)C | 719910 | [C][C][Branch1][P][O][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][N][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | n16ccc(N)n1.CC4C3=O.C2(=O)C6.C5(C)(C)C.O24.N35 |
Fc1ccc(N2CCN(Cc3nnnn3C3CCCC3)CC2)cc1 | 461428 | [F][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Fc1ccc5cc1.N15CCN4CC1.c16nnnn17.C17CCCC1.C46 |
CC1(C)CN(CC(=O)NCc2ccccc2)CCO1 | 409761 | [C][C][Branch1][C][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][C] | CC1(C)CN4CCO1.c16ccccc1.C4C3=O.N35.C56 |
CCn1cc(Br)cc1C(=O)NCCc1ccc(O)cc1 | 501260 | [C][C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | n15cc(Br)cc14.c16ccc(O)cc1.C24=O.C3C6.CC5.N23 |
O=C(CCc1ccc(Cl)cc1)N1CCC(O)CC1 | 1238609 | [O][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c13ccc(Cl)cc1.N12CCC(O)CC1.O=C2CC3 |
O=C(CCCc1ccccc1)NCc1ccnc(-n2ccnc2)c1 | 749093 | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O] | c16ccnc7c1.O=C3CCC5.c15ccccc1.n17ccnc1.N34.C46 |
CC(NC(=O)C1Oc2ccccc2O1)c1nc(-c2cccnc2)n[nH]1 | 224126 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][Ring1][O] | C15Oc2ccccc2O1.c16nc7n[nH]1.c17cccnc1.CC46.C35=O.N34 |
Cc1cc(NC(=O)C(C)OC(=O)c2cc(=O)c3ccccc3o2)no1 | 280053 | [C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][=N][O][Ring2][Ring1][Branch2] | c18cc(=O)c2ccccc2o1.Cc1cc7no1.C5(=O)C6C.C48=O.N57.O46 |
Cc1cccc(CCC(=O)N2CCC(C(=O)N(C)C)CC2)c1 | 747839 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][=C][Ring2][Ring1][Branch1] | Cc1cccc6c1.N13CCC5CC1.C6CC3=O.C45=O.N4(C)C |
CC(C)S(=O)(=O)c1ccc(NCC(=O)N(C)C)cc1 | 1584139 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][=N] | CC(C)S(=O)(=O)c1ccc4cc1.C3C2=O.N2(C)C.N34 |
CC(C)(C)C(=O)COC(=O)c1cc(F)c(F)cc1Cl | 1592342 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl] | c14cc(F)c(F)cc1Cl.CC(C)(C)C(=O)C3.C24=O.O23 |
CC(C)Cc1nnc(C(C)Sc2ncc3ccccn23)o1 | 994197 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][S][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][O][Ring1][P] | c17ncc2ccccn12.c15nnc6o1.CC(C)C5.C46C.S47 |
Cc1cc(C)n(-c2nnc(-n3nc(C)cc3C)c3ccccc23)n1 | 49160 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][N][C][=N][N][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][N][=Ring2][Ring1][#Branch1] | c14nnc5c2ccccc12.Cc1cc(C)n4n1.n15nc(C)cc1C |
COC(C)C(=O)Nc1cnn(CC2CCCO2)c1 | 672513 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Ring1][O] | c15cnn6c1.C4(C)C3=O.C17CCCO1.CO4.N35.C67 |
COc1ccccc1-n1cc(C(=O)Nn2cnnc2)cn1 | 918917 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][N][C][=N][N][=C][Ring1][Branch1][C][=N][Ring1][=N] | C4(=O)Nn1cnnc1.c13ccccc15.n15cc4cn1.CO3 |
CN(Cc1cnn(C)c1)C(=O)CNC(=O)CC(C)(C)C | 1657934 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] | C3(=O)CC(C)(C)C.c16cnn(C)c1.C2(=O)C5.CN24.C46.N35 |
Cc1csc(C(Cc2cccs2)NC(=O)C2CCOCC2)n1 | 301592 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1csc6n1.C15CCOCC1.c17cccs1.C46C7.C35=O.N34 |
Nc1oc2c(c1C(=O)c1cscn1)COc1ccccc1-2 | 1111549 | [N][C][O][C][=C][Branch1][#C][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | Nc1oc2c(c14)COc1ccccc1-2.c13cscn1.C34=O |
CC(C)c1ccc(NC(=O)CCCN2CCOC2=O)cc1 | 1134443 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][C] | c16ccc4cc1.C3(=O)CCC5.N15CCOC1=O.CC6C.N34 |
Cc1cc(C)c(NC(=O)c2ccc(N)nn2)c(Cl)c1 | 1141784 | [C][C][=C][C][Branch1][C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][N][=N][Ring1][#Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][C] | Cc1cc(C)c4c(Cl)c1.c15ccc(N)nn1.C35=O.N34 |
Cc1noc(C)c1C(C)NC(=O)N(C)CCOCC1CC1 | 1295631 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][C][C][Ring1][Ring1] | Cc1noc(C)c19.C69C.C23=O.N37C.C7C4.C18CC1.N26.O45.C58 |
COc1ccc(OCc2n[nH]c(CC(=O)NC3CCCC3)n2)cc1 | 1642770 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=N][NH1][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c16ccc7cc1.c19n[nH]c%10n1.C18CCCC1.C%10C4=O.CO6.O57.C59.N48 |
COc1ccc(CCNC(=O)c2cccc3c2ccn3C)cc1 | 476533 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][Branch1] | c17cccc2c1ccn2C.c15ccc8cc1.C8C6.C47=O.CO5.N46 |
O=C(Nc1ccccc1)Nc1nnc(C2CC2)s1 | 547378 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2] | c16ccccc1.c15nnc7s1.O=C34.C17CC1.N36.N45 |
CC(CNC(=O)c1ccc(=O)n(C)n1)N1CCOCC1 | 531073 | [C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc(=O)n(C)n1.N13CCOCC1.CC3C4.C25=O.N24 |
Cc1cnc(C(=O)N2CCCCC2)c2cccc(N)c12 | 1255757 | [C][C][=C][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][N][=C][Ring2][Ring1][Ring1][Ring1][#Branch1] | Cc1cnc4c2cccc(N)c12.N13CCCCC1.C34=O |
COc1ccc(OC)c(CN(CCO)C(=O)c2cccc(F)c2)c1 | 1201512 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch1][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1] | c14ccc5c9c1.c18cccc(F)c1.N367.C7CO.C38=O.CO4.O5C.C69 |
Cc1ccc(C#N)cc1NC(=O)CSc1ncn[nH]1 | 700767 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][NH1][Ring1][Branch1] | Cc1ccc(C#N)cc14.c15ncn[nH]1.C2(=O)C3.N24.S35 |
Cc1cccc(C)c1NC(=O)C1(C)CC1(Cl)Cl | 241579 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl] | Cc1cccc(C)c13.C14(C)CC1(Cl)Cl.C24=O.N23 |
O=C(c1cccc(-c2ccoc2)c1)N1CCN(Cc2ccon2)CC1 | 1358367 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][N][C][C][N][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][C][C][Ring1][N] | c15cccc7c1.N13CCN4CC1.c17ccoc1.c16ccon1.O=C35.C46 |
COC1CCCN(C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)C1 | 1113136 | [C][O][C][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | c16nn7c(=O)c2ccccc12.C15CCCN4C1.C7C(C)C.C46=O.CO5 |
Nc1nc(-c2cccs2)ncc1C(=O)NCC1CCCO1 | 1132368 | [N][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | Nc1nc7ncc15.c17cccs1.C16CCCO1.C35=O.N34.C46 |
CC(NC(=O)NCCc1ccc(Cl)cc1)c1ccccn1 | 405190 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17ccc(Cl)cc1.c16ccccn1.CC46.C23=O.C5C7.N24.N35 |
O=c1[nH]c2cc(Cl)ccc2c(=O)n1Cc1ccncc1 | 1683809 | [O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | O=c1[nH]c2cc(Cl)ccc2c(=O)n13.c14ccncc1.C34 |
CCOc1cccc(C(C#N)NC(=O)c2cccc(F)c2)c1 | 711936 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c15cccc8c1.c17cccc(F)c1.C68C#N.C37=O.CC4.O45.N36 |
CCCc1cc(C(=O)NCCn2c(C)nc3ccccc32)[nH]n1 | 408939 | [C][C][C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][NH1][N][=Ring2][Ring1][Ring2] | n17c(C)nc2ccccc21.c18cc6[nH]n1.CCC8.C46=O.C5C7.N45 |
COc1ccc(-n2nnnc2C=CNc2cc(C)on2)cc1 | 121738 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][N][=N][N][=C][Ring1][Branch1][C][=C][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | n15nnnc1C=CN4.c13ccc5cc1.c14cc(C)on1.CO3 |
CCOc1ncccc1C(=O)NC(c1ccccc1)c1ccncc1 | 1605961 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14ncccc16.c17ccccc1.c18ccncc1.C26=O.C578.CC3.O34.N25 |
CC1CC(C)n2nccc2N1C(=O)Cc1coc(-c2cccs2)n1 | 1869402 | [C][C][C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | CC1CC(C)n2nccc2N13.c14coc5n1.c15cccs1.C3(=O)C4 |
Cc1cc(C)n(-c2ccccc2NC(=O)Cc2ccccc2F)n1 | 378187 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n6n1.c16ccccc14.c15ccccc1F.C3(=O)C5.N34 |
Cn1cnc2cc(OC(=O)c3nc4ccccc4s3)ccc21 | 968261 | [C][N][C][=N][C][=C][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | Cn1cnc2cc6ccc21.c17nc2ccccc2s1.C57=O.O56 |
CN(C)c1ccc(C(=O)N2CCCC2c2cccc(F)c2)cn1 | 765131 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring2] | c14ccc5cn1.c16cccc(F)c1.N13CCCC16.CN4C.C35=O |
N#Cc1ccc(COC(=O)c2cn3ccccc3n2)cc1 | 90874 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c16cn2ccccc2n1.N#Cc1ccc7cc1.C46=O.C57.O45 |
N#Cc1c(F)cccc1N1CCN(C(=O)C2CC2)CC1 | 417065 | [N][#C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | N#Cc1c4cccc1F.N14CCN3CC1.C35=O.C15CC1 |
CN(C(=O)Cc1cccs1)C(C#N)c1ccccn1 | 706808 | [C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccccn1.c14cccs1.C2(=O)C4.C35C#N.CN23 |
CCOC(=O)Cn1nc(C(F)F)c(Br)c1C1CC1 | 56741 | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch1][C][Br][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1] | n14nc5c(Br)c16.C2(=O)C4.C5(F)F.C16CC1.CC3.O23 |
COc1cccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)c1F | 1380485 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O][=C][Ring2][Ring1][Ring1][F] | c14cccc7c1F.N13CCC6CC1.S5(C)(=O)=O.C37=O.CO4.N56 |
CN(Cc1csc(-c2ccccc2)n1)C(=O)c1c(O)cccc1O | 920997 | [C][N][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O] | c15c(O)cccc1O.c16csc7n1.c17ccccc1.CN34.C35=O.C46 |
Cn1cc(Br)cc1C(=O)Nc1ccc2c(c1)CCO2 | 1639521 | [C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c14ccc2c(c1)CCO2.Cn1cc(Br)cc15.C35=O.N34 |
CC(C)c1cccc(NC(=O)NCCCCn2ccccc2=O)c1 | 996697 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][=C][Ring2][Ring1][Branch1] | c18cccc6c1.n17ccccc1=O.C5CCC7.CC8C.C34=O.N36.N45 |
CC(C(=O)Nc1ccc(F)cc1)N(c1ccccc1)S(C)(=O)=O | 4283 | [C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc(F)cc1.c16ccccc1.CC3C2=O.S4(C)(=O)=O.N346.N25 |
CCCNc1ncnc(Nc2cccc(C)c2)c1N | 538067 | [C][C][C][N][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][=C][N] | c14ncnc5c1N.c16cccc(C)c1.CCC3.N34.N56 |
O=C(c1c[nH]c(=O)cn1)N1CCCC(OCc2cccnc2)C1 | 1155263 | [O][=C][Branch1][N][C][=C][NH1][C][=Branch1][C][=O][C][=N][Ring1][#Branch1][N][C][C][C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C] | c16c[nH]c(=O)cn1.N13CCCC5C1.c17cccnc1.O=C36.O45.C47 |
CCNC(=O)Nc1c(C)nn(-c2ccccc2)c1C | 1707412 | [C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C] | c16c(C)nn7c1C.c17ccccc1.C34=O.CC5.N35.N46 |
Cc1nc(C(=O)NCCS(=O)(=O)c2ccccc2)cs1 | 679805 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring1] | C4CS(=O)(=O)c1ccccc1.Cc1nc5cs1.C35=O.N34 |
Cc1ncsc1CCOC(=O)Nc1ccccc1F | 40764 | [C][C][N][=C][S][C][=Ring1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.Cc1ncsc16.C6C4.C23=O.O24.N35 |
COC(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1 | 231776 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][N][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][Branch2][=O][C][=C][Ring1][#C] | n15ncc(Cl)c(Cl)c1=O.c14ccc5cc1.C34=O.CO3 |
COc1ccc2cc(C(=O)N(C)Cc3ccccc3)[nH]c2c1 | 111119 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2cc7[nH]c2c1.c18ccccc1.C47=O.N46C.CO5.C68 |
Cn1cc(N2C(=O)CCC3C2CCN3C(=O)c2ccc[nH]2)cn1 | 1493773 | [C][N][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][=N][Ring2][Ring1][=Branch1] | N16C(=O)CCC2C1CCN24.Cn1cc6cn1.c15ccc[nH]1.C45=O |
CNC(=O)c1ccc(CNC(=O)c2sccc2C)cc1 | 606038 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][=C][Ring1][S] | c17ccc8cc1.c16sccc1C.C37=O.C46=O.CN3.C58.N45 |
Cc1cc(NC(=O)C2C3CC4CC(C3)CC2C4)n(C)n1 | 563158 | [C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | C17C2CC3CC(C2)CC1C3.Cc1cc6n(C)n1.C57=O.N56 |
Cc1ccc(C(=O)N(C)CC(=O)NC(C)C)cc1C | 173215 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][P][C] | Cc1ccc6cc1C.C4C3=O.C26=O.N24C.C5(C)C.N35 |
O=C(CCCn1cnc2ccccc2c1=O)NC1CCCCCC1 | 389423 | [O][=C][Branch2][Ring1][Ring1][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1] | n15cnc2ccccc2c1=O.C14CCCCCC1.O=C3CCC5.N34 |
CCOc1cc(C)c(C(O)CCC(N)=O)cc1C | 703888 | [C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][N][C][Branch1][C][O][C][C][C][Branch1][C][N][=O][C][=C][Ring1][=C][C] | c13cc(C)c4cc1C.C4(O)CCC(N)=O.CC2.O23 |
Cc1noc(COCC(=O)NCC(=O)NC(C)(C)C)n1 | 1068637 | [C][C][=N][O][C][Branch2][Ring1][#Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring1] | Cc1noc8n1.C5C2=O.C6C3=O.C7(C)(C)C.C48.O45.N26.N37 |
CCN(CC)C(=O)CCCC(O)c1ccc(C)cc1 | 705588 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C2(=O)CCCC5O.c15ccc(C)cc1.N234.CC3.C4C |
CC(C)CS(=O)(=O)NCC(O)(c1ccccc1)C1CC1 | 967548 | [C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | CC(C)CS3(=O)=O.c15ccccc1.C2C45O.C14CC1.N23 |
CN(C)C(=O)COc1cccc(NC(=O)CCc2ccccc2F)c1 | 620163 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][C] | c16cccc7c1.c18ccccc1F.C4(=O)CC8.C3(=O)C5.CN3C.O56.N47 |
Cc1cc(-c2nn3c(-c4ccco4)nnc3s2)on1 | 1748065 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][S][Ring1][=N][O][N][=Ring2][Ring1][C] | c15nn2c6nnc2s1.Cc1cc5on1.c16ccco1 |
CC(C)c1nn(C)cc1C(=O)N1CCC(c2ccccc2)CC1 | 885572 | [C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | c15nn(C)cc14.N13CCC6CC1.c16ccccc1.CC5C.C34=O |
O=C(NCc1c(F)cccc1F)c1nc(-c2cnccn2)no1 | 589964 | [O][=C][Branch1][#C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O] | c16c(F)cccc1F.c15nc7no1.c17cnccn1.O=C35.N34.C46 |
CCn1cc(C(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)cn1 | 1421401 | [C][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][=N][Ring2][Ring1][#Branch1] | c15ccc(C#N)cn1.C17CCC6CC1.n19cc8cn1.C48=O.CC9.N47.O56 |
Cc1ccc(C(O)C(=O)NC2CCCCCC2)c(C)c1 | 788129 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5c(C)c1.C14CCCCCC1.C5(O)C3=O.N34 |
O=C(c1csc2c1CCCC2)N1CCN(CCO)CC1 | 459831 | [O][=C][Branch1][=C][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c15csc2c1CCCC2.N13CCN4CC1.O=C35.C4CO |
CCc1nnc(NC(=O)c2sc(NC(=O)C3CC3)cc2C)s1 | 213024 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][=Ring1][O][C][S][Ring2][Ring1][Ring2] | c18sc7cc1C.c1%10nnc6s1.C48=O.C59=O.C19CC1.CC%10.N46.N57 |
COC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1 | 1586036 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)C1=C(C)Nc2ncnn2C1c1ccccc1.CO3 |
COc1ccccc1C(=O)CCN1CCc2ccccc21 | 708702 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N14CCc2ccccc21.c13ccccc15.C5(=O)CC4.CO3 |
CCOC(=O)CCC(C)NC(=O)N1CCC(CC)C1 | 1366528 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][C][C][Ring1][#Branch1] | C2(=O)CCC6C.N14CCC7C1.C34=O.CC5.O25.N36.C7C |
Cc1ccc(-c2c(CO)nnn2-c2ccccc2C)cc1 | 839318 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.c15c3nnn14.c14ccccc1C.C3O |
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