SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCC(=O)N1CCCN(C(=O)NCC2(c3ccccc3)CCC2)CC1 | 1229367 | [C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1] | N14CCCN5CC1.c19ccccc1.C189CCC1.CCC4=O.C56=O.N67.C78 |
CN1CCC(NC(=O)NCCCN(C)c2cccc(F)c2)C1=O | 1456870 | [C][N][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][=O] | CN1CCC8C1=O.c17cccc(F)c1.C5CC6.C34=O.N67C.N38.N45 |
O=C(CN1CCN(C(=O)c2csc3ccccc23)CC1)C1CC1 | 1019168 | [O][=C][Branch2][Ring1][=C][C][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][P][C][C][C][Ring1][Ring1] | c17csc2ccccc12.N15CCN4CC1.O=C6C5.C47=O.C16CC1 |
C#CCNC(=O)CSc1nnc(-c2cccc(Cl)c2)n1N | 299899 | [C][#C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][N][N] | c16nnc7n1N.c17cccc(Cl)c1.C3(=O)C5.C#CC4.N34.S56 |
Cc1nc(NCc2cn3c(n2)SCC3)c2c(C)noc2n1 | 1450995 | [C][C][=N][C][Branch1][P][N][C][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][C][Ring1][=Branch1][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1nc5c2c(C)noc2n1.c16cn2c(n1)SCC2.N45.C46 |
CN(C)C(=O)Cn1cc(C(=O)Nc2ccc(CC#N)cc2)nn1 | 1575645 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][N][=N][Ring1][P] | c15ccc8cc1.n17cc6nn1.C3(=O)C7.CN3C.C46=O.C8C#N.N45 |
CCN(CC)C(=O)CSc1nnc(-c2cc3ccccc3o2)o1 | 273778 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][O][Ring1][=C] | c19cc2ccccc2o1.c18nnc9o1.C4(=O)C7.N456.CC5.C6C.S78 |
CCn1ccnc1S(=O)(=O)C(C)C(=O)NC1CC1 | 672693 | [C][C][N][C][=C][N][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | n14ccnc1S(=O)(=O)C(C)C2=O.C13CC1.CC4.N23 |
N#Cc1cnn(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c1N | 857730 | [N][#C][C][C][=N][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][O][Ring1][#C][C][=Ring2][Ring1][=Branch1][N] | N#Cc1cnn(C4=O)c1N.c16cccc5c1.c14ccc6o1.C5(F)(F)F |
CC(Cn1ccnc1)NC(=O)c1ccc(N(C)C)cc1 | 667451 | [C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] | c15ccc4cc1.n16ccnc1.CC3C6.C25=O.N4(C)C.N23 |
CCc1cccc(OC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)c1 | 1646900 | [C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][=Branch1] | n16c(=O)[nH]c2ccccc2c1=O.c17cccc5c1.C4(=O)C6.CC7.O45 |
COCC(NC(=O)c1ccc(C(F)(F)F)cc1)C(N)=O | 1325115 | [C][O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Branch1][C][N][=O] | c15ccc6cc1.C3C4C(N)=O.C6(F)(F)F.C25=O.CO3.N24 |
CCN(Cc1ccc2c(c1)OCO2)C(=O)C(C)NC(=O)c1ccoc1 | 644774 | [C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] | c19ccc2c(c1)OCO2.C3(=O)C7C.c18ccoc1.N356.C48=O.CC5.C69.N47 |
CCc1nnc(NC(=O)c2[nH]c3c(c2C)C(=O)CCC3)s1 | 343357 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][NH1][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][=Branch1][C][=O][C][C][C][Ring1][=Branch2][S][Ring2][Ring1][Ring1] | c16[nH]c2c(c1C)C(=O)CCC2.c17nnc5s1.C46=O.CC7.N45 |
COC(=O)Nc1ccc(CNC(=O)c2ccc(SC)cc2)cc1 | 1566355 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c17ccc9cc1.c18ccc%10cc1.C34=O.C58=O.CO3.N47.C69.N56.S%10C |
COc1ccc(Cn2ccnc2SCCC#N)cc1 | 787969 | [C][O][C][=C][C][=C][Branch1][=C][C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][C][#N][C][=C][Ring1][P] | c13ccc6cc1.n15ccnc17.C4CC#N.CO3.C56.S47 |
CCn1cc(C(=O)N2CCN(Cc3ccccc3)C(C#N)C2)cn1 | 1073707 | [C][C][N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][C][Ring1][#C][C][=N][Ring2][Ring1][=Branch1] | N14CCN5C(C#N)C1.n17cc6cn1.c18ccccc1.C46=O.CC7.C58 |
O=C(c1ccc(F)cc1)C1CCCN(Cc2cnc(C3CC3)s2)C1 | 1445782 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][N][Branch1][S][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][Ring1][#C] | c16ccc(F)cc1.C15CCCN4C1.c17cnc8s1.O=C56.C18CC1.C47 |
CC(C)COc1ccc(C(N)=O)c(Br)c1 | 980701 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][Br][=C][Ring1][#Branch2] | c13ccc4c(Br)c1.CC(C)C2.C4(N)=O.O23 |
CC(=O)c1c[nH]c(C(=O)NCc2ccc(-n3cccn3)cc2)c1 | 1827456 | [C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | c18ccc9cc1.c17c[nH]c6c1.n19cccn1.CC7=O.C46=O.N45.C58 |
Cc1ncsc1CNS(=O)(=O)c1ccc(=O)[nH]c1 | 970630 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | S3(=O)(=O)c1ccc(=O)[nH]c1.Cc1ncsc14.C24.N23 |
Cc1cccc(C(=O)NCCCn2ncc3c2c(C)nn3C)c1 | 1871753 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | n17ncc2c1c(C)nn2C.Cc1cccc6c1.C5CC7.C46=O.N45 |
CC(C)Cc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1 | 268998 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][S][Ring2][Ring1][Ring2] | n16cnc2ccccc2c1=O.c17nnc5s1.CC(C)C7.C4(=O)C6.N45 |
CC(=O)Nc1c(-c2ccccc2F)csc1C#N | 704963 | [C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][S][C][=Ring1][N][C][#N] | c14c5csc1C#N.c15ccccc1F.CC3=O.N34 |
CCn1c(SC(C(N)=O)c2ccccc2)nnc1-c1ccco1 | 180127 | [C][C][N][C][Branch2][Ring1][C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][S][C][=C][C][=C][O][Ring1][Branch1] | n14c6nnc17.c15ccccc1.C35C(N)=O.c17ccco1.CC4.S36 |
CC(C)(C)C(CCO)NC(=O)NC1COc2ccccc2C1 | 1545625 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C16COc2ccccc2C1.CC(C)(C)C5CCO.C34=O.N35.N46 |
O=C(Nc1cccc(OCc2cn3ccccc3n2)c1)C1CC1 | 951154 | [O][=C][Branch2][Ring1][O][N][C][=C][C][=C][C][Branch1][S][O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][P][C][C][C][Ring1][Ring1] | c19cn2ccccc2n1.c17cccc6c1.O=C48.C18CC1.N47.O56.C59 |
Cc1cc(NC(=O)NC(CO)c2ccccc2)no1 | 999415 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][C] | Cc1cc6no1.c17ccccc1.C57CO.C34=O.N36.N45 |
CCN1CC(C(=O)N2CCN(c3nc(C)c(C)s3)CC2)CC1=O | 1464012 | [C][C][N][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][Ring2][=O] | N17CC6CC1=O.N14CCN5CC1.c15nc(C)c(C)s1.C46=O.CC7 |
CN(Cc1ccc(-c2ccccc2)cc1)C(=O)c1ccc(F)nc1 | 1068978 | [C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1] | c16ccc7cc1.c15ccc(F)nc1.c17ccccc1.CN34.C35=O.C46 |
CC1CCN(C(=O)c2cc(Br)ccc2Cl)CC1 | 38237 | [C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S] | c14cc(Br)ccc1Cl.CC1CCN3CC1.C34=O |
CCCC(=O)Nc1ccc(NCC(=O)N(C)C)cc1 | 897489 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][=N] | c15ccc6cc1.CCCC2=O.C4C3=O.N3(C)C.N25.N46 |
Cc1cc(C(=O)Nc2cc(F)ccc2Cl)c(C)n1C1CC1 | 1112986 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl][=C][Branch1][C][C][N][Ring1][P][C][C][C][Ring1][Ring1] | Cc1cc5c(C)n16.c14cc(F)ccc1Cl.C35=O.C16CC1.N34 |
COc1ccc(NC(=O)C2CCN(c3ccc(F)cc3F)C2=O)cc1 | 491807 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=O][C][=C][Ring2][Ring1][#Branch1] | c18ccc(F)cc1F.c15ccc6cc1.C17CCN8C1=O.C47=O.CO5.N46 |
COC(C)(C)C(=O)N1CCOC(c2ccc(Cl)c(Cl)c2)C1 | 911473 | [C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C] | c15ccc(Cl)c(Cl)c1.N13CCOC5C1.C4(C)(C)C3=O.CO4 |
CCCN(C(=O)c1nc(-c2ccncc2)no1)c1ccc(F)cc1 | 279695 | [C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c16nc7no1.c17ccncc1.CCC4.N345.C36=O |
Cc1nc(-c2cccc(CNC(=O)Nc3cccc(F)c3C)c2)n[nH]1 | 1318857 | [C][C][=N][C][Branch2][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][=N][NH1][Ring2][Ring1][Branch2] | c17cccc(F)c1C.c19cccc8c1.Cc1nc9n[nH]1.C45=O.C68.N46.N57 |
CSc1ncccc1C(=O)OCC(=O)N(C)CCC#N | 70747 | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N] | c17ncccc16.C4C3=O.C5CC#N.C26=O.N35C.CS7.O24 |
O=C(Cn1cnc2ccccc21)N1CC(c2nc3ccccc3[nH]2)C1 | 776700 | [O][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][=N] | n15cnc2ccccc21.c16nc2ccccc2[nH]1.N14CC6C1.O=C4C5 |
CCN1CCN(C(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)CC1 | 456364 | [C][C][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1] | N16CCN4CC1.C17CC(=O)N8C1.c18ccc5cc1.C47=O.CC6.O5C |
COc1cc(N2CC3(CCN(c4ncccn4)C3)C2)ncn1 | 1512827 | [C][O][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][Branch1][P][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][O][C][Ring1][=C][=N][C][=N][Ring2][Ring1][Ring2] | N16CC2(CCN7C2)C1.c15cc6ncn1.c17ncccn1.CO5 |
Cc1ccc(C)c(NC(=O)COC(=O)c2cccc(N)c2)c1 | 1478016 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c6c1.c17cccc(N)c1.C4(=O)C5.C37=O.N46.O35 |
Cc1noc2ncn(Cc3ccc(F)cc3)c(=O)c12 | 252653 | [C][C][=N][O][C][N][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][C][=Ring1][#C] | Cc1noc2ncn4c(=O)c12.c15ccc(F)cc1.C45 |
O=C(Nc1cccc(Cl)c1)c1cnc2n[nH]nc2c1 | 1169565 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=N][C][=N][NH1][N][=C][Ring1][Branch1][C][=Ring1][=Branch2] | c15cnc2n[nH]nc2c1.c14cccc(Cl)c1.O=C35.N34 |
CNS(=O)(=O)c1ccc(NC(=O)C2CC2c2ccccc2)cc1 | 900828 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | S4(=O)(=O)c1ccc5cc1.c17ccccc1.C16CC17.C36=O.CN4.N35 |
O=C(NCC#Cc1ccc(N2CCNC2=O)cc1)c1ccncc1 | 1523067 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][#C][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | C4C#Cc1ccc6cc1.N16CCNC1=O.c15ccncc1.O=C35.N34 |
Cc1ccc(NC(=O)C(C)Oc2ccccc2C#N)cc1 | 76418 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][Ring2] | c15ccccc1C#N.Cc1ccc6cc1.C3(=O)C4C.N36.O45 |
Cc1ccc(N2CC(C(=O)N3CCC(C(N)=O)C3)CC2=O)cc1 | 549756 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.N17CC5CC1=O.N14CCC6C1.C45=O.C6(N)=O |
CCC(C)n1ncc2c(C(=O)NCCNC(C)=O)cc(C)nc21 | 943884 | [C][C][C][Branch1][C][C][N][N][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=O][C][=C][Branch1][C][C][N][=C][Ring1][S][Ring2][Ring1][Ring1] | n18ncc2c7cc(C)nc21.CCC8C.C37=O.C5C6.C4(C)=O.N35.N46 |
CCOC(=O)c1cc2c(OC)ccc(Br)c2[nH]1 | 459797 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][C][Br][=C][Ring1][=Branch2][NH1][Ring1][N] | c16cc2c5ccc(Br)c2[nH]1.C36=O.CC4.O34.O5C |
O=C(Nc1cccc(-n2cnnn2)c1)C1CC2C=CC1C2 | 445384 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1] | c14cccc6c1.C15CC2C=CC1C2.n16cnnn1.O=C35.N34 |
NC(=O)C(c1ccc(F)cc1)n1nnc(-c2cccc(F)c2)n1 | 419406 | [N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][N][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][N] | c14ccc(F)cc1.c15cccc(F)c1.n13nnc5n1.NC(=O)C34 |
Cc1nc2cc(NCc3ccccc3F)ccc2o1 | 324446 | [C][C][=N][C][=C][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][Ring1][#C][O][Ring2][Ring1][C] | Cc1nc2cc5ccc2o1.c16ccccc1F.N45.C46 |
COc1cc(OC)c2nc(-c3ccncc3)[nH]c2c1 | 1706849 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][C][Ring1][O][=C][Ring1][P] | c14cc5c2nc6[nH]c2c1.c16ccncc1.CO4.O5C |
CCC(OC)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 | 1835900 | [C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][N] | c16ccc(Cl)cc1.CCC4C3=O.c15nc6cs1.O4C.N35 |
COc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N | 1621147 | [C][O][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][=C][Ring2][Ring1][C][N] | c15ccc7cc1N.c16ccc(Cl)cc1.C3(=O)C4.CO5.N37.O46 |
O=C(Nc1nnc(C2CC2)s1)c1ccc(F)cc1Cl | 136167 | [O][=C][Branch1][S][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c15ccc(F)cc1Cl.c14nnc6s1.O=C35.C16CC1.N34 |
CC1CCCCC1N(C)C(=O)CSc1nncn1C | 1149161 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C] | CC1CCCCC14.c15nncn1C.C2(=O)C3.N24C.S35 |
O=C(CN1CCCCc2ccccc21)NC1CCOCC1 | 1237524 | [O][=C][Branch1][P][C][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][C][O][C][C][Ring1][=Branch1] | N14CCCCc2ccccc21.C15CCOCC1.O=C3C4.N35 |
Cc1cc(C)c(NC(=O)C2COc3ccccc3C2)c(C)c1 | 187512 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | C16COc2ccccc2C1.Cc1cc(C)c5c(C)c1.C46=O.N45 |
Cc1cc(OCC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)no1 | 187446 | [C][C][=C][C][Branch2][Ring1][S][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=N][O][Ring2][Ring1][=Branch1] | C129CC3CC(CC(C3)C1)C2.Cc1cc7no1.C6C5=O.C89C.O67.N58 |
COc1cccc(CNC(=O)Cc2c[nH]c3ccccc23)c1OC | 1825385 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][O][C] | c19c[nH]c2ccccc12.c15cccc8c16.C4(=O)C9.CO5.C78.N47.O6C |
CC(C)(C)c1nnc(SCC(=O)Nc2cccc(F)c2)n1N | 124945 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][P][N] | c16nnc7n1N.c15cccc(F)c1.CC6(C)C.C4C3=O.S47.N35 |
CC(C)CCC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 | 639150 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S] | CC(C)CCC3=O.N13CCN4CC1.c16ccc(Cl)cc1.C45=O.N56 |
Cc1cc(C(=O)N2CC3CCCC3(COCc3ccccn3)C2)no1 | 1500990 | [C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][Branch1][N][C][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P][=N][O][Ring2][Ring1][Branch2] | N14CC2CCCC29C1.Cc1cc7no1.c18ccccn1.C47=O.C59.O56.C68 |
CC(=O)N1CCN(c2oc(C=Cc3ccc(F)cc3)nc2C#N)CC1 | 348450 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][O][C][Branch1][=C][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=Ring1][=C][C][#N][C][C][Ring2][Ring1][=Branch1] | c15oc(C=6)nc1C#N.C=6c1ccc(F)cc1.N14CCN5CC1.CC4=O |
CCN(CC(=O)N1CCC2(CC1)OCCO2)c1ccccc1C | 1234233 | [C][C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | N13CCC2(CC1)OCCO2.c16ccccc1C.C5C3=O.N456.CC4 |
CCc1nc(C)c(C(=O)N(C)Cc2ncc(C)c(OC)c2C)s1 | 720768 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][S][Ring2][Ring1][Branch1] | c18ncc(C)c4c1C.c17nc(C)c6s1.C36=O.N35C.CC7.C58.O4C |
CCCCn1nccc1NC(=O)C1CC(=O)N(C(C)C)C1 | 1208680 | [C][C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2] | C14CC(=O)N6C1.n15nccc13.CCCC5.C24=O.C6(C)C.N23 |
Cc1coc2cc3oc(=O)c(CC(=O)Nc4nc[nH]n4)c(C)c3cc12 | 255791 | [C][C][=C][O][C][=C][C][O][C][=Branch1][C][=O][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][N][=C][NH1][N][=Ring1][Branch1][=C][Branch1][C][C][C][=Ring1][P][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1] | Cc1coc2cc3oc(=O)c7c(C)c3cc12.c16nc[nH]n1.C7C5=O.N56 |
Cc1cc(N)ccc1NC(=O)CCOCC1CCCO1 | 302065 | [C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][C][C][C][C][O][Ring1][Branch1] | Cc1cc(N)ccc15.C2(=O)CC3.C16CCCO1.N25.O34.C46 |
CCCn1ccnc1SCC(=O)C(C#N)c1nc(C)cs1 | 362938 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | C2C(=O)C4C#N.n13ccnc15.c14nc(C)cs1.CCC3.S25 |
COc1ccc(Sc2ccc(NC(=O)Cn3cncn3)cc2)cc1 | 951087 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.c19ccc6cc1.n17cncn1.C4(=O)C7.CO5.S89.N46 |
O=c1ccc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2o1 | 34550 | [O][=C][C][=C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][O][Ring2][Ring1][Branch1] | O=c1ccc2cc(S4(=O)=O)ccc2o1.c15ccc(Cl)cc1.N45 |
CCOC(=O)CC1NCCc2cc(C(F)(F)F)ccc21 | 1091165 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring1][=C] | C3(=O)CC1NCCc2cc5ccc21.C5(F)(F)F.CC4.O34 |
CC1CN(C(=O)NCC(C)c2nc(-c3ccccc3)no2)CC(C)O1 | 1345246 | [C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Branch1][C][C][O][Ring2][Ring1][Branch2] | CC1CN4CC(C)O1.c17nc8no1.c18ccccc1.C6C7C.C45=O.N56 |
Cc1cc(C)nc(Nc2nc(C(=O)NCC(F)(F)F)cs2)n1 | 776961 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=N][=N][Ring2][Ring1][Branch1] | Cc1cc(C)nc5n1.c16nc7cs1.C4C(F)(F)F.C37=O.N56.N34 |
NC(=O)c1csc(C(=O)N2CCCC2c2cccc(F)c2)c1 | 1841932 | [N][C][=Branch1][C][=O][C][=C][S][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][Ring2][Ring1][Ring1] | c16cccc(F)c1.c15csc4c1.N13CCCC16.NC5=O.C34=O |
COCCNC(=O)c1nn(-c2ccccc2)c2c1CCC2 | 201596 | [C][O][C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][Ring1][Branch1] | c16nn7c2c1CCC2.c17ccccc1.C4C5.C36=O.CO4.N35 |
CCn1cnc2cc(NC(=O)C3CCCC3)ccc21 | 326708 | [C][C][N][C][=N][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring1][P] | n17cnc2cc5ccc21.C16CCCC1.C46=O.CC7.N45 |
COc1cccc(C(=O)NCC2CN3CCCC3CO2)c1 | 814660 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][C][O][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | C18CN2CCCC2CO1.c15cccc7c1.C47=O.CO5.N46.C68 |
Cn1cc(C2CCCN2C(=O)c2cc3ccccc3[nH]2)cn1 | 981732 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=N][Ring2][Ring1][Branch1] | c15cc2ccccc2[nH]1.Cn1cc6cn1.C16CCCN14.C45=O |
O=C1C(Nc2nccn3cnnc23)CCN1c1cccc(Cl)c1 | 1458788 | [O][=C][C][Branch1][#C][N][C][=N][C][=C][N][C][=N][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][N][Ring1][#C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14nccn2cnnc12.O=C1C5CCN16.c16cccc(Cl)c1.N45 |
C=CCn1c2c(ccc1=O)CC(NC(=O)c1ccccc1)CC2 | 1494337 | [C][=C][C][N][C][=C][Branch1][#Branch1][C][=C][C][Ring1][=Branch1][=O][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | n16c2c(ccc1=O)CC4CC2.c15ccccc1.C=CC6.C35=O.N34 |
COc1ccc(S(=O)(=O)NCCc2ccc(C)nc2)c(C)c1F | 1487478 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][F] | c13ccc(S5(=O)=O)c(C)c1F.c16ccc(C)nc1.C4C6.CO3.N45 |
CC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCC(C)(C)CC2)cc1 | 1315415 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc(S4(=O)=O)cc1.C16CCC(C)(C)CC1.CC3=O.N46C.N35 |
CCc1cccc(C)c1NC(=O)CSc1nnc(N)n1C | 568181 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C] | c15cccc(C)c14.c16nnc(N)n1C.C2(=O)C3.CC5.N24.S36 |
O=C(NC1CCCCCC1)c1nnc(Cc2ccccc2Cl)o1 | 143768 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=N][N][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][Ring1][=N] | C14CCCCCC1.c17ccccc1Cl.c15nnc6o1.O=C35.N34.C67 |
CC(C)(C)Oc1cccc(CCC(=O)NCc2csc(=O)[nH]2)n1 | 1908359 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=N][Ring2][Ring1][C] | c15cccc7n1.c18csc(=O)[nH]1.C7CC3=O.CC4(C)C.O45.N36.C68 |
Cn1c(C(=O)NCC(=O)Nc2ccccc2)cc2sccc21 | 541426 | [C][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][S][C][=C][C][=Ring1][Branch1][Ring2][Ring1][Branch1] | Cn1c7cc2sccc21.c16ccccc1.C5C4=O.C37=O.N35.N46 |
COCC(=O)Nc1ccccc1NC(=O)c1ccco1 | 505223 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c15ccccc16.c17ccco1.C4C2=O.C37=O.CO4.N25.N36 |
CCC(=O)N1CCCCC1C(=O)N(C)CCc1ccc(F)cc1 | 777901 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N12CCCCC15.c16ccc(F)cc1.CCC2=O.C35=O.N34C.C4C6 |
O=C(OCC(=O)c1ccc(O)cc1O)c1ccc(-n2cccc2)cc1 | 285583 | [O][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | c16ccc(O)cc1O.c15ccc7cc1.n17cccc1.C4C6=O.O=C35.O34 |
CCN(CC1CCCO1)C(=O)CCCc1cn[nH]c1 | 1934841 | [C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1] | C2(=O)CCC6.C15CCCO1.c16cn[nH]c1.N234.CC3.C45 |
CCOc1ccc(NC(=O)c2nonc2N)cc1Cl | 747595 | [C][C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][N][C][=C][Ring1][#C][Cl] | c15ccc6cc1Cl.c17nonc1N.C37=O.CC4.O45.N36 |
CC(=O)c1ccc(NC(=O)NCC(=O)Nc2ccccc2)cc1C | 1330005 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][C] | c19ccc7cc1C.c18ccccc1.C6C5=O.CC9=O.C34=O.N37.N46.N58 |
Cc1ccc(CS(=O)(=O)NC2CCCC2)cc1 | 1616602 | [C][C][=C][C][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][S] | Cc1ccc5cc1.C5S3(=O)=O.C14CCCC1.N34 |
CCOC(=O)CN(CC)C(=O)c1ccccc1SC | 500040 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C] | c17ccccc18.C2(=O)C5.N356.C37=O.CC4.O24.C6C.S8C |
Cc1[nH]c(=O)nc(SCC(=O)c2cc(C)n(C(C)C)c2C)c1C#N | 436856 | [C][C][NH1][C][=Branch1][C][=O][N][=C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][=Ring2][Ring1][Branch1][C][#N] | Cc1[nH]c(=O)nc6c1C#N.c14cc(C)n5c1C.C3C4=O.C5(C)C.S36 |
CCCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1 | 288377 | [C][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][S] | N13CC(C)OC(C)C1.c15ccc4cc1.CCC5.C34=O |
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