SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1cccc(CN2C(=O)OCC2C(=O)NCCn2cccn2)c1 | 1517044 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | c14cccc9c1.N18C(=O)OCC16.n17cccn1.C36=O.C5C7.CO4.C89.N35 |
COc1ccc(-c2csc(NC(=O)C3CC3)n2)cc1F | 1605209 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][Ring1][O][C][=C][Ring1][P][F] | c15ccc8cc1F.c18csc6n1.C47=O.C17CC1.CO5.N46 |
CCOC(=O)CN(CC)C(=O)c1ccc(F)cc1Cl | 500107 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c17ccc(F)cc1Cl.C2(=O)C5.N356.C37=O.CC4.O24.C6C |
COc1cccc(C(=O)N2CCCC(NS(C)(=O)=O)C2)c1F | 1738185 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O][=C][Ring2][Ring1][Ring1][F] | c14cccc7c1F.N13CCCC6C1.S5(C)(=O)=O.C37=O.CO4.N56 |
Cn1cc(CC(=O)Nc2nccs2)c2ccccc21 | 509587 | [C][N][C][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | Cn1cc5c2ccccc21.c14nccs1.C5C3=O.N34 |
CC(C)C(=O)N1CCC(NC(=O)c2scnc2C2CC2)C1 | 1356589 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][S] | N13CCC5C1.c16scnc17.CC(C)C3=O.C46=O.C17CC1.N45 |
COc1ccccc1OCc1ncc2c(n1)CCNC2 | 330770 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][N][C][Ring1][#Branch1] | c16ncc2c(n1)CCNC2.c14ccccc15.CO4.O35.C36 |
O=S(=O)(NCCc1ccc(Cl)cc1Cl)c1cn[nH]c1 | 492976 | [O][=S][=Branch1][C][=O][Branch1][S][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][=N][NH1][C][=Ring1][Branch1] | O=S3(=O)c1cn[nH]c1.c14ccc(Cl)cc1Cl.C2C4.N23 |
O=S(=O)(Cc1c(F)cccc1Cl)NCc1ccco1 | 288120 | [O][=S][=Branch1][C][=O][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][=C][C][=C][O][Ring1][Branch1] | c15c(F)cccc1Cl.O=S3(=O)C5.c14ccco1.N23.C24 |
CC(C)n1ccc2nc3ccn(-c4ncn[nH]4)c(=O)c3cc2c1=O | 522707 | [C][C][Branch1][C][C][N][C][=C][C][=N][C][C][=C][N][Branch1][Branch2][C][=N][C][=N][NH1][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][=C][Ring1][S][C][Ring2][Ring1][Ring2][=O] | n15ccc2nc3ccn6c(=O)c3cc2c1=O.c16ncn[nH]1.CC5C |
O=C(c1ccccc1)n1c(=O)oc2cc(Cl)ccc21 | 1762940 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | O=C3n1c(=O)oc2cc(Cl)ccc21.c13ccccc1 |
O=C1CCc2cc(S(=O)(=O)N3CCCC3)ccc2N1 | 83041 | [O][=C][C][C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][N][Ring2][Ring1][C] | O=C1CCc2cc(S4(=O)=O)ccc2N1.N14CCCC1 |
CCC(=O)N1CCOC(c2nc(-c3ncccn3)no2)C1 | 306879 | [C][C][C][=Branch1][C][=O][N][C][C][O][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][P] | N14CCOC5C1.c15nc6no1.c16ncccn1.CCC4=O |
Cc1c(C(=O)NCCN2CCOCC2)nnn1Cc1ccccc1 | 546211 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][=N][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1c6nnn17.N15CCOCC1.c18ccccc1.C36=O.C4C5.N34.C78 |
O=C(NCCNc1ncccn1)Nc1ccc(-n2cncn2)c(F)c1 | 958671 | [O][=C][Branch1][=N][N][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N] | c18ccc9c(F)c1.c17ncccn1.n19cncn1.O=C34.C5C6.N35.N67.N48 |
CCc1csc(C2CCCN(Cc3occc3C)C2)n1 | 1436513 | [C][C][C][=C][S][C][Branch2][Ring1][Ring2][C][C][C][C][N][Branch1][#Branch2][C][C][O][C][=C][C][=Ring1][Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][C] | C17CCCN4C1.c15csc7n1.c16occc1C.CC5.C46 |
Cc1cc(NC(=O)Cn2cnc(-c3ccccc3)c2)n(C)n1 | 1831691 | [C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][N][Branch1][C][C][N][=Ring2][Ring1][Branch1] | Cc1cc5n(C)n1.n16cnc7c1.c17ccccc1.C4(=O)C6.N45 |
COCCNC(=O)Cn1ncc2cccn2c1=O | 1028371 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][=O] | n16ncc2cccn2c1=O.C3(=O)C6.C4C5.CO4.N35 |
O=C(CCCc1cn[nH]c1)NCc1ccc(C(F)(F)F)cc1F | 1935629 | [O][=C][Branch1][O][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][F] | c15ccc6cc1F.O=C2CCC4.c14cn[nH]c1.C6(F)(F)F.N23.C35 |
COc1ccc(C(=O)N(CC(F)(F)F)C(C)C(C)C)cc1 | 1071838 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | c13ccc6cc1.C4C(F)(F)F.C5(C)C(C)C.C26=O.N245.CO3 |
Nc1ncn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)n1 | 502264 | [N][C][N][=C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][=Ring2][Ring1][Ring2] | c15ccc4cc1.Nc1ncn6n1.O4C(F)(F)F.C6C3=O.N35 |
CC1(CNC(=O)c2cccnc2OCC(F)F)COC1 | 1354219 | [C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][C][O][C][Ring2][Ring1][Ring1] | c17cccnc15.CC18COC1.C4C(F)F.C37=O.C68.N36.O45 |
COc1ccc(CNC(=O)Nc2cccn3ncnc23)cc1 | 875140 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][N][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c18cccn2ncnc12.c16ccc9cc1.C45=O.CO6.C79.N47.N58 |
CC(=O)Nc1ccc(CNC(=O)CN2CCN(C(C)=O)CC2)cc1 | 383436 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c18ccc9cc1.N17CCN5CC1.C4(=O)C7.CC3=O.C5(C)=O.N38.C69.N46 |
Cc1cc(NCc2ccccc2Cl)cn2nc(N)nc12 | 1253324 | [C][C][=C][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][N][N][=C][Branch1][C][N][N][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | Cc1cc4cn2nc(N)nc12.c15ccccc1Cl.N34.C35 |
CN(C1CCCCC1)S(=O)(=O)NCCNC(=O)c1ccoc1 | 778270 | [C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] | CN5S(=O)(=O)N3.C15CCCCC1.c16ccoc1.C3C4.C26=O.N24 |
CCOc1ccc(F)c(C(=O)NCc2ccnc3ccccc23)c1F | 1355961 | [C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][F] | c19ccnc2ccccc12.c16ccc(F)c8c1F.C48=O.CC5.O56.N47.C79 |
COc1ccccc1NC(=O)C1(c2ccc(F)cc2)CC1 | 346944 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c14ccccc15.c17ccc(F)cc1.C167CC1.C36=O.CO4.N35 |
O=C(COc1ccc(Cl)cc1Br)NCc1ccco1 | 1587847 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][N][C][C][=C][C][=C][O][Ring1][Branch1] | c14ccc(Cl)cc1Br.c16ccco1.O=C2C3.O34.N25.C56 |
O=C(NCCOc1ccc(-c2ccccn2)nn1)c1ccncc1 | 775787 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=N][Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccc8nn1.c18ccccn1.c17ccncc1.O=C37.C6C4.N36.O45 |
Cn1cc(C2CCCN2C(=O)CCn2ccc3ccccc32)cn1 | 945574 | [C][N][C][=C][Branch2][Ring1][O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=N][Ring2][Ring1][#Branch1] | n15ccc2ccccc21.Cn1cc6cn1.C16CCCN14.C4(=O)CC5 |
COc1ccccc1NC(=O)CSc1ncnc2c1nnn2C | 253435 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C] | c17ncnc2c1nnn2C.c14ccccc16.C3(=O)C5.CO4.N36.S57 |
O=C(Nc1ccc2c(c1)C(=O)CCC2)NC1C2CCOC2C12CCC2 | 1464108 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][N][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][C][C][C][Ring1][Ring2] | c15ccc2c(c1)C(=O)CCC2.C16C2CCOC2C12CCC2.O=C34.N35.N46 |
C=CCN(C(=O)Cc1ccc2c(c1)OCO2)C1CC1 | 1468398 | [C][=C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16ccc2c(c1)OCO2.C3(=O)C6.C=CC4.N345.C15CC1 |
Cc1cnc(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)s1 | 265659 | [C][C][=C][N][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][=N][S][Ring2][Ring1][Branch1] | c16nc(C)n7n1.c17ccc(Cl)cc1.Cc1cnc5s1.C46=O.N45 |
CC(C)CNC(=O)C(C)Oc1cccc(Br)c1 | 328683 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cccc(Br)c1.C2(=O)C3C.CC(C)C5.N25.O34 |
COCCC1CCN(C(=O)CN(C)C(=O)c2ccccc2)CC1 | 869367 | [C][O][C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | C18CCN3CC1.c17ccccc1.C3(=O)C6.C5C8.N46C.C47=O.CO5 |
CNC(=O)c1ccc(OC2CC2)cc1S(N)(=O)=O | 1475044 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][C][=C][Ring1][#Branch2][S][Branch1][C][N][=Branch1][C][=O][=O] | c16ccc5cc1S(N)(=O)=O.C36=O.C14CC1.CN3.O45 |
COCCCNC(=O)NC(C)c1ccc(F)c(F)c1 | 676655 | [C][O][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c17ccc(F)c(F)c1.C4CC5.C23=O.C67C.CO4.N25.N36 |
O=C(OCc1ncc(-c2ccccc2)o1)C1CCC1 | 825851 | [O][=C][Branch2][Ring1][Ring2][O][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][C][C][Ring1][Ring2] | c16ncc7o1.c17ccccc1.C15CCC1.O=C35.O34.C46 |
O=C(CNC(Cc1ccccc1)c1ccccc1)NC1CC1 | 910011 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][Ring1] | c17ccccc1.c16ccccc1.O=C2C3.C46C7.C15CC1.N34.N25 |
Cc1c(-c2ccccc2)n[nH]c1C(=O)NCCCC1CCOC1 | 260661 | [C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][O][C][Ring1][Branch1] | Cc1c7n[nH]c15.c17ccccc1.C16CCOC1.C4CC6.C35=O.N34 |
O=C(Cn1ccc(=O)c2cc(Cl)ccc21)Nc1ccccc1 | 515952 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15ccc(=O)c2cc(Cl)ccc21.c14ccccc1.O=C3C5.N34 |
Cc1ccc(C)c(CC(=O)N2CCOC(C#N)C2)c1 | 1477846 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][Ring1][C][#N][C][Ring1][Branch2][=C][Ring2][Ring1][C] | Cc1ccc(C)c4c1.N13CCOC(C#N)C1.C4C3=O |
O=C(Cc1nc(-c2cc(F)ccc2F)cs1)NCc1ccco1 | 246071 | [O][=C][Branch2][Ring1][#Branch1][C][C][=N][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][S][Ring1][=N][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17cc(F)ccc1F.c15nc7cs1.c16ccco1.O=C3C5.N34.C46 |
COc1cccc(-c2nnn(CC(O)COc3ccccc3)n2)c1 | 529884 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][=N][N][Branch1][S][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][S][=C][Ring2][Ring1][=Branch1] | c15cccc8c1.c18nnn7n1.c16ccccc1.C7C(O)C4.CO5.O46 |
CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(OCC#N)cc2)c1C | 299549 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][O][C][C][#N][C][=C][Ring1][#Branch2][C][=Ring2][Ring1][Ring1][C] | c19[nH]c(C)c%10c1C.c18ccc7cc1.C39=O.C4%10=O.C6C#N.CC5.O35.N48.O67 |
N#Cc1cc(N)ccc1S(=O)(=O)NCCC(F)(F)F | 850761 | [N][#C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][F] | N#Cc1cc(N)ccc1S3(=O)=O.C2CC(F)(F)F.N23 |
CC(C)(C)OC(=O)N1CCCC1c1ccccc1N | 56405 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | c15ccccc1N.N13CCCC15.CC4(C)C.C23=O.O24 |
Cc1ccc(NC(=O)Cn2cnc(N)n2)c(Br)c1 | 502225 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][C][N][=N][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring1][P] | Cc1ccc4c(Br)c1.n15cnc(N)n1.C3(=O)C5.N34 |
CC(C)N(Cc1cccnc1)C(=O)CCSc1ccc(C#N)cc1 | 937882 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c17ccc(C#N)cc1.c16cccnc1.C2(=O)CC5.CC3C.N234.C46.S57 |
Cc1cc(NC(=O)Nc2ccccc2OCC2CC2)ccc1C(N)=O | 1713851 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Branch1][C][Branch1][C][N][=O] | Cc1cc7ccc19.c18ccccc16.C34=O.C1%10CC1.C9(N)=O.N37.N48.O56.C5%10 |
N#Cc1ccc(NC(=O)c2cnn(-c3ccc(F)cc3)n2)cc1Cl | 1177214 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][C][=C][Ring2][Ring1][Branch1][Cl] | N#Cc1ccc5cc1Cl.c17ccc(F)cc1.c16cnn7n1.C46=O.N45 |
CC(C)n1nnnc1-c1ccc(NC(=O)c2cnccn2)cc1F | 1543656 | [C][C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][F] | c17ccc4cc1F.n16nnnc17.c15cnccn1.CC6C.C35=O.N34 |
CCCCc1ccc(-n2nnc(C(=O)OC)c2N)cc1 | 838592 | [C][C][C][C][C][=C][C][=C][Branch1][P][N][N][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][N][C][=C][Ring1][S] | c15ccc6cc1.n16nnc4c1N.CCCC5.C34=O.O3C |
CCOC1COC2(CCN(C(=O)c3ccsc3)CC2)C1 | 1507340 | [C][C][O][C][C][O][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N][C][Ring1][P] | C16COC2(CCN4CC2)C1.c17ccsc1.C47=O.CC5.O56 |
COC(=O)C(C)(C)NS(=O)(=O)c1ccc(OC)c(F)c1 | 410378 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2] | S5(=O)(=O)c1ccc3c(F)c1.C2(=O)C4(C)C.CO2.N45.O3C |
Cc1ccc(N2CCN(C(=O)COc3nccc(C)n3)CC2)nn1 | 775697 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][Ring1][P][N][=N][Ring2][Ring1][#Branch1] | Cc1ccc7nn1.N17CCN4CC1.c16nccc(C)n1.C4(=O)C5.O56 |
CC(Sc1ncnc2nc[nH]c12)C(=O)C12CC3CC(CC(C3)C1)C2 | 1060908 | [C][C][Branch1][#C][S][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C125CC3CC(CC(C3)C1)C2.c16ncnc2nc[nH]c12.CC4C5=O.S46 |
CC(=O)N1CCC(C(=O)N2CCC(C)Sc3ccccc32)CC1 | 1047188 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][C][Ring2][Ring1][Ring2] | N15CCC(C)Sc2ccccc21.N14CCC6CC1.CC4=O.C56=O |
CCC(=O)Oc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 | 98988 | [C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c19ccc2c(c1)OCO2.c16ccc8cc1.CCC4=O.C58=O.O46.N57.C79 |
Cc1nc2cc(F)ccc2cc1C(=O)NCCC(=O)NC1CCCC1 | 768762 | [C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | Cc1nc2cc(F)ccc2cc17.C5CC4=O.C16CCCC1.C37=O.N35.N46 |
N#Cc1ccc(OCC(=O)NC(c2ccccc2)C2CC2)cc1 | 211783 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc5cc1.c18ccccc1.C4C3=O.C678.C17CC1.O45.N36 |
Cc1nn(C)cc1NC(=O)c1c(Br)c(C)nn1C | 62419 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][Branch1][C][C][=N][N][Ring1][#Branch1][C] | c14c(Br)c(C)nn1C.Cc1nn(C)cc13.C24=O.N23 |
COC(=O)C(C)(N)c1ccc(OC)c(Br)c1 | 788935 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][=Branch2] | c14ccc3c(Br)c1.C2(=O)C4(C)N.CO2.O3C |
CCCc1ccc(C(O)CN2CCN(C(C)=O)CC2)cc1 | 1663433 | [C][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c15ccc6cc1.N14CCN3CC1.C6(O)C4.CCC5.C3(C)=O |
C#CCN1CCN(C(=O)NCC(C)Oc2ccc(F)cc2)CC1 | 1364749 | [C][#C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | N17CCN3CC1.c16ccc(F)cc1.C8C5C.C#CC7.C34=O.N48.O56 |
CC(C)CNS(=O)(=O)c1ccc(CNC(=O)C2CC2)cc1 | 1906483 | [C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] | S6(=O)(=O)c1ccc8cc1.CC(C)C4.C37=O.C17CC1.N46.C58.N35 |
CSc1nc(C2CC2)cc(C(=O)Nc2cccnc2)c1C#N | 391447 | [C][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][#N] | c16nc7cc5c1C#N.c14cccnc1.C17CC1.C35=O.CS6.N34 |
Cc1cccnc1NC(=O)c1nn(C)c2ccc(Cl)cc2c1=O | 1645088 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=O] | c15nn(C)c2ccc(Cl)cc2c1=O.Cc1cccnc14.C35=O.N34 |
CCN(CCS(=O)(=O)c1ccc(C)cc1)C(=O)c1cn[nH]n1 | 1006906 | [C][C][N][Branch2][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][NH1][N][=Ring1][Branch1] | C4CS(=O)(=O)c1ccc(C)cc1.c15cn[nH]n1.N234.C25=O.CC3 |
Cc1ccc(C2CC2C(=O)N2CCCN(c3cccnn3)CC2)s1 | 956172 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N][S][Ring2][Ring1][#Branch1] | N14CCCN5CC1.Cc1ccc7s1.c15cccnn1.C17CC16.C46=O |
Cc1nn(-c2ccccc2)c(C)c1C(=O)NCc1ncn(C)n1 | 1414675 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | Cc1nn7c(C)c15.c17ccccc1.c16ncn(C)n1.C35=O.N34.C46 |
Cc1ccc(C2CCCN2C(=O)c2ccc(=O)n(C)n2)cc1 | 436107 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c14ccc(=O)n(C)n1.Cc1ccc5cc1.C15CCCN13.C34=O |
CCNc1nn(-c2ccc(F)cc2)c2c1C(=O)CCC2 | 270343 | [C][C][N][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1] | c14nn5c2c1C(=O)CCC2.c15ccc(F)cc1.CC3.N34 |
COc1ccc(F)c(NC(=O)c2ccccc2-n2cccn2)c1 | 1305045 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c14ccc(F)c5c1.c16ccccc17.n17cccn1.C36=O.CO4.N35 |
CCCn1ncnc1-c1cccc(-n2cccn2)c1 | 1928630 | [C][C][C][N][N][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O] | c15cccc4c1.n13ncnc15.n14cccn1.CCC3 |
COc1cccc(OC)c1COC(=O)c1cc(C#N)cn1C | 1286425 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][N][Ring1][#Branch1][C] | c14cccc5c17.c16cc(C#N)cn1C.C26=O.CO4.O5C.C37.O23 |
CCN(CC(=O)NC(C)C)C(=O)c1oc2ccc(OC)cc2c1C | 162183 | [C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][C] | c19oc2ccc5cc2c1C.C7C3=O.N467.C8(C)C.C49=O.CC6.N38.O5C |
CC(C)Oc1ccc(NC(=O)c2oc3cccnc3c2N)cc1 | 310716 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=C][Ring2][Ring1][Ring1] | c18oc2cccnc2c1N.c16ccc7cc1.CC5C.C48=O.O56.N47 |
CCN(CC(C)C(=O)OC)C(=O)c1cn(C)nc1C(C)(C)C | 1428050 | [C][C][N][Branch1][N][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | c16cn(C)nc17.C5C(C)C2=O.C7(C)(C)C.N345.C36=O.CC4.O2C |
CCCc1cc(C(=O)Nc2nc(C)cs2)cs1 | 288368 | [C][C][C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][S][Ring1][=C] | c16cc5cs1.c14nc(C)cs1.CCC6.C35=O.N34 |
COc1cc(COc2ccccc2C(N)=O)ccc1SC | 921950 | [C][O][C][=C][C][Branch1][S][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][P][S][C] | c14cc7ccc18.c15ccccc16.C6(N)=O.CO4.C37.O35.S8C |
Cc1cc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)on1 | 1214960 | [C][C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][O][N][=Ring2][Ring1][=Branch1] | c16cccc(S5(=O)=O)c1.Cc1cc7on1.C4(C)(C)C.C37=O.N36.N45 |
O=C(CCC(=O)N(c1ccccc1)c1ccccc1)N1CCOCC1 | 94287 | [O][=C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | O=C2CCC3=O.c14ccccc1.c15ccccc1.N12CCOCC1.N345 |
NC(=O)C1CCN(C(=O)Cn2ccc3cc(Cl)ccc32)CC1 | 424515 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | n16ccc2cc(Cl)ccc21.C15CCN4CC1.C4(=O)C6.NC5=O |
COCCN(CC(C)C)S(=O)(=O)c1cn[nH]c1C | 494994 | [C][O][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C] | S5(=O)(=O)c1cn[nH]c1C.C4C(C)C.C2C3.N345.CO2 |
CC(=O)Nc1cc(C(=O)NC2(c3cccc(Cl)c3)CC2)ccc1F | 1134959 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring1][F] | c17cc8ccc1F.c19cccc(Cl)c1.C169CC1.CC4=O.C58=O.N47.N56 |
Cc1nnc(SCc2cccc(F)c2)n(N)c1=O | 1594441 | [C][C][=N][N][=C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][C][N][C][Ring1][S][=O] | Cc1nnc5n(N)c1=O.c14cccc(F)c1.S35.C34 |
CC(C)NC(=O)CSc1ncc(-c2ccc(F)cc2)[nH]1 | 296251 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][N] | c17ccc(F)cc1.c16ncc7[nH]1.C3(=O)C5.CC4C.N34.S56 |
CN1CCN(C(=O)C2CC2c2cnn(C)c2)C(c2ccccc2)C1 | 985587 | [C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | CN1CCN3C5C1.c16cnn(C)c1.c15ccccc1.C14CC16.C34=O |
O=C(Nc1ccccc1-n1cnnn1)c1ccc2c(c1)OCCCO2 | 1851362 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c15ccc2c(c1)OCCCO2.c14ccccc16.n16cnnn1.O=C35.N34 |
COCc1csc(NC(=O)N2CCCCC2c2cn[nH]c2)n1 | 1547901 | [C][O][C][C][=C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1][=N][Ring2][Ring1][Ring1] | N14CCCCC18.c17csc6n1.c18cn[nH]c1.C34=O.CO5.C57.N36 |
COc1nc2c(cc1C(=O)NCc1nnc3n1CCC3)CCC2 | 1414772 | [C][O][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring1] | c15nc2c(cc17)CCC2.c18nnc2n1CCC2.C47=O.CO5.N46.C68 |
CC(C)CCNC(=O)CN1Cc2ccccc2C1=O | 145233 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | N15Cc2ccccc2C1=O.CC(C)CC4.C3(=O)C5.N34 |
CCc1ccc(C(=O)NC(C)Cn2ccnc2)cc1 | 571107 | [C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][P] | c17ccc5cc1.n16ccnc1.C4(C)C6.C35=O.CC7.N34 |
COc1cccc(CNc2cnn(C(C)(C)C)c2)c1OC(F)F | 1382960 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][=C][Ring1][P][O][C][Branch1][C][F][F] | c13cccc8c14.c16cnn7c1.C7(C)(C)C.O4C(F)F.CO3.C58.N56 |
CC(C)(C)OC(=O)NCC(=O)NCCc1ccc2c(c1)OCCO2 | 889792 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c19ccc2c(c1)OCCO2.CC6(C)C.C7C5=O.C34=O.C8C9.O36.N47.N58 |
O=C(Cc1cccc(Cl)c1)NCc1cccc(N2CCOC2=O)c1 | 919895 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N] | c15cccc(Cl)c1.c16cccc7c1.N17CCOC1=O.O=C3C5.N34.C46 |
O=C(NCC1CCCO1)c1ccn(COc2ccccc2Cl)n1 | 1805414 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][C][=C][N][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][=C] | c14ccccc1Cl.c16ccn7n1.C18CCCO1.O=C36.C7O4.N35.C58 |
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