SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(CCNC(=O)c1ccccc1)Nc1ccc(Br)cc1 | 158366 | [O][=C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.c16ccccc1.O=C2CC4.C36=O.N34.N25 |
CCC(CC)C(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1 | 1321225 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][P] | CCC(CC)C3=O.N13CCC7CC1.c16cnccc1C.C45=O.N47.N56 |
CC(C)N(CCCO)S(=O)(=O)c1ccc(O)cc1 | 1647900 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(O)cc1.C3CCO.CC2C.N234 |
Cc1ccccc1-c1ccn(C(C)C)c(=O)c1C#N | 703937 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][#N] | c13ccn2c(=O)c1C#N.Cc1ccccc13.C2(C)C |
N#CC1(NC(=O)c2cccc(OCC(F)F)n2)CCCCC1 | 1342291 | [N][#C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][C][C][C][C][C][Ring2][Ring1][Ring2] | N#CC16CCCCC1.c17cccc5n1.C4C(F)F.C37=O.N36.O45 |
Cc1ccc(C(=O)Nc2sc(C(=O)N(C)C)c(C)c2C#N)cc1 | 22800 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][S][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][C][C][C][=Ring1][O][C][#N][C][=C][Ring2][Ring1][=Branch1] | c15sc6c(C)c1C#N.Cc1ccc7cc1.C37=O.C46=O.N4(C)C.N35 |
CC1CC(=O)c2c(OCC(=O)NC3(C#N)CCCC3)ccc(F)c21 | 180395 | [C][C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1] | CC1CC(=O)c2c6ccc(F)c21.C17(C#N)CCCC1.C5C4=O.O56.N47 |
CCCNS(=O)(=O)c1ccc2c(c1)N(CCC)CC(C)O2 | 1071113 | [C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][Ring2][C][C][C][C][C][Branch1][C][C][O][Ring1][O] | S5(=O)(=O)c1ccc2c(c1)N4CC(C)O2.CCC3.C4CC.N35 |
COc1ccc2nc(C(=O)NCc3ccc(C(C)C)cc3)cn2n1 | 1573615 | [C][O][C][C][=C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][N][Ring2][Ring1][C][N][=Ring2][Ring1][=Branch1] | c15ccc2nc7cn2n1.c18ccc9cc1.C47=O.C9(C)C.CO5.N46.C68 |
CCc1cc(N2CCCC(O)C2)n2nc3nc(C)cc(C)c3c2n1 | 224010 | [C][C][C][C][=C][Branch1][N][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][N][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][O][N][=Ring2][Ring1][=Branch1] | c15cc4n2nc3nc(C)cc(C)c3c2n1.N14CCCC(O)C1.CC5 |
Cn1cc(CCCNC(=O)c2cn(C)nc2C(C)(C)C)cn1 | 1427814 | [C][N][C][=C][Branch2][Ring1][O][C][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring2][Ring1][Branch1] | c15cn(C)nc16.Cn1cc7cn1.C7CC4.C6(C)(C)C.C35=O.N34 |
O=C(Nc1ccc(F)cc1F)c1cc(-c2ccccc2O)on1 | 1769691 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][N][=Ring1][N] | c14ccc(F)cc1F.c16ccccc1O.c15cc6on1.O=C35.N34 |
CCc1ccc(OC)c(-c2cc(C#N)c(=O)n(C)n2)c1 | 1711613 | [C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][#Branch2][=C][Ring2][Ring1][C] | c15cc(C#N)c(=O)n(C)n1.c14ccc3c5c1.CC4.O3C |
COCCn1cc(C(=O)NCCc2ccccc2C)ccc1=O | 647205 | [C][O][C][C][N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][Ring2][Ring1][C][=O] | n17cc6ccc1=O.c18ccccc1C.C4C7.C36=O.C5C8.CO4.N35 |
CCC1CCC(N(C(=O)c2cnc(C)cn2)C2CC2)CC1 | 818079 | [C][C][C][C][C][C][Branch2][Ring1][Branch2][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring1] | C17CCC4CC1.c16cnc(C)cn1.N345.C36=O.C15CC1.CC7 |
C#CCNC(=O)Cn1c(-c2ccccn2)noc1=O | 1017218 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][C][Ring1][O][=O] | n15c6noc1=O.c16ccccn1.C3(=O)C5.C#CC4.N34 |
CC(C)(C)OC(=O)N1CCNC(Cc2ccc(Cl)cc2)C1 | 1475599 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C] | N14CCNC6C1.c17ccc(Cl)cc1.CC5(C)C.C34=O.O35.C67 |
COc1cc(F)ccc1S(=O)(=O)n1cnc2cc(C)c(C)cc21 | 40049 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O] | c13cc(F)ccc1S(=O)(=O)n1cnc2cc(C)c(C)cc21.CO3 |
CCc1n[nH]c(C2CCN(C(=O)c3ccc(OC)nc3OC)CC2)n1 | 875578 | [C][C][C][=N][NH1][C][Branch2][Ring1][#C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][O][C][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | c17ccc5nc16.C19CCN4CC1.c18n[nH]c9n1.C47=O.CC8.O5C.O6C |
CCCN1C(=O)c2[nH]nc(-c3ccccc3)c2C1c1ccccn1 | 1776039 | [C][C][C][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Ring1][#C][C][=C][C][=C][C][=N][Ring1][=Branch1] | N14C(=O)c2[nH]nc5c2C1c1ccccn1.c15ccccc1.CCC4 |
N#CC1(NC(=O)c2cn(Cc3ccccc3)nn2)CCCCC1 | 1876367 | [N][#C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][C][C][C][C][C][Ring2][Ring1][Branch1] | N#CC15CCCCC1.c16cn7nn1.c18ccccc1.C46=O.N45.C78 |
CN(Cc1cccc2ccccc12)C(=O)c1ccsc1 | 606471 | [C][N][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | c16cccc2ccccc12.c15ccsc1.CN34.C35=O.C46 |
CC(C)NS(=O)(=O)c1cccc(Br)c1 | 90029 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | S3(=O)(=O)c1cccc(Br)c1.CC2C.N23 |
CC(CO)NC(=O)CCc1cnn(-c2ccccc2)c1 | 1554769 | [C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c15cnn6c1.c16ccccc1.C3(=O)CC5.CC4CO.N34 |
CC(C)CCN(Cc1ccco1)C(=O)Cn1c(=O)oc2ccccc21 | 1606581 | [C][C][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n16c(=O)oc2ccccc21.CC(C)CC4.c17ccco1.C3(=O)C6.N345.C57 |
Cc1ccc(-c2nc(CSc3nnc(N)n3C3CC3)co2)c(C)c1 | 615679 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][O][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8c(C)c1.c17nnc(N)n16.c18nc5co1.C16CC1.C45.S47 |
Cc1c(C(=O)NCc2ccncc2)sc2ccc(F)cc12 | 734420 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring2][Ring1][#Branch1] | Cc1c5sc2ccc(F)cc12.c16ccncc1.C35=O.N34.C46 |
O=C(Nc1cccc(C(=O)NC2CC2)c1)NC1CCC(O)CC1 | 1869851 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c16cccc9c1.C18CCC(O)CC1.O=C34.C59=O.C17CC1.N36.N57.N48 |
Cc1ccsc1C(=O)OCC(=O)NC(C)(C)C | 70950 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | Cc1ccsc16.C4C3=O.C5(C)(C)C.C26=O.O24.N35 |
CCN(C(=O)c1scnc1C)c1cccc(F)c1 | 1713576 | [C][C][N][Branch1][=N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14cccc(F)c1.c15scnc1C.N234.C25=O.CC3 |
O=C1CC(c2cccc(Cl)c2)c2ccc(O)cc2N1 | 897613 | [O][=C][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C] | O=C1CC(c2cccc(Cl)c2)c2ccc(O)cc2N1 |
CCC(NC(=O)Nc1ccccn1)c1ccccc1OC(F)F | 622278 | [C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | c17ccccc14.c16ccccn1.CCC57.O4C(F)F.C23=O.N25.N36 |
CC(Oc1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 | 95612 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c16ccc(S(N)(=O)=O)cc1.c14ccccc1.CC3C2=O.O34.N25.C56 |
COc1ccc2cc(C(=O)NCCc3cccs3)c(C)nc2c1 | 198098 | [C][O][C][=C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][C][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2cc7c(C)nc2c1.c18cccs1.C47=O.C6C8.CO5.N46 |
O=C(c1cncs1)N1CCC(c2ccccn2)CC1 | 1027795 | [O][=C][Branch1][Branch2][C][=C][N][=C][S][Ring1][Branch1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N13CCC5CC1.c15ccccn1.c14cncs1.O=C34 |
COc1cc(CCNC(=O)c2cccc(NC(C)=O)c2)ccc1C | 1183454 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Branch1][C] | c15cc9ccc1C.c18cccc7c1.C9C6.C38=O.C4(C)=O.CO5.N36.N47 |
CN(C(=O)c1cnn(C(C)(C)C)c1)S(C)(=O)=O | 1269352 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | c14cnn5c1.C5(C)(C)C.S3(C)(=O)=O.CN23.C24=O |
CCC(=O)c1ccc(S(=O)(=O)NC(C)(C)CO)cc1 | 796925 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][Ring1][#C] | c14ccc(S3(=O)=O)cc1.C2(C)(C)CO.CCC4=O.N23 |
O=C(CNc1cc(Cl)ccc1-n1cccn1)NCc1cccs1 | 765280 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1][N][C][C][=C][C][=C][S][Ring1][Branch1] | c15cc(Cl)ccc17.n17cccn1.c16cccs1.O=C2C3.N35.N24.C46 |
COc1ccc(N)c(C(=O)Nc2nncs2)c1 | 1816063 | [C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][=C][Ring1][#C] | c14ccc(N)c6c1.c15nncs1.C36=O.CO4.N35 |
CC(C)NC(=O)C1CN(C(=O)c2ccco2)CC12CCOCC2 | 1926652 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N][C][C][O][C][C][Ring1][=Branch1] | C17CN4CC12CCOCC2.c16ccco1.CC5C.C37=O.C46=O.N35 |
O=C(c1ccc2[nH]c(C3CCCC3)nc2c1)C1CC1 | 1248720 | [O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][NH1][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][C][Ring1][#Branch2][=C][Ring1][=C][C][C][C][Ring1][Ring1] | c15ccc2[nH]c6nc2c1.C16CCCC1.O=C45.C14CC1 |
Cc1cc(O)c2c(c1)C(C(O)c1ccccc1F)NCC2 | 1092783 | [C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][=C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][Ring1][S] | Cc1cc(O)c2c(c1)C(C3O)NCC2.c13ccccc1F |
COCCc1nc(CC(=O)Nc2ccc3c(c2)OCCO3)no1 | 951153 | [C][O][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][O][Ring2][Ring1][Ring1] | c16ccc2c(c1)OCCO2.c17nc8no1.C8C4=O.C5C7.CO5.N46 |
CC(C)C(NC(=O)c1cccs1)C(=O)NCCc1ccccc1 | 1213344 | [C][C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)C4C3=O.c17ccccc1.c16cccs1.C26=O.C5C7.N24.N35 |
O=C(CCn1nnc2ccccc2c1=O)Nc1ccon1 | 508343 | [O][=C][Branch2][Ring1][C][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][=C][O][N][=Ring1][Branch1] | n15nnc2ccccc2c1=O.O=C3CC5.c14ccon1.N34 |
CNC(=O)C1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1 | 598779 | [C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1] | n17c(=O)oc2ccccc21.C16CCN5CC1.C5(=O)CCC7.C46=O.CN4 |
Cc1cc(N2CCCC(c3ncc(C(N)=O)c(C)n3)C2)ncn1 | 1028006 | [C][C][=C][C][Branch2][Ring1][=C][N][C][C][C][C][Branch2][Ring1][Ring1][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][=N][Ring1][#Branch2][C][Ring1][S][=N][C][=N][Ring2][Ring1][=Branch1] | c16ncc5c(C)n1.Cc1cc4ncn1.N14CCCC6C1.C5(N)=O |
CCN1CCN(CCCOc2ccc(C)cc2Cl)C(=O)C1=O | 526604 | [C][C][N][C][C][N][Branch1][P][C][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=O] | N15CCN6C(=O)C1=O.c14ccc(C)cc1Cl.C6CC3.CC5.O34 |
CC(=O)Nc1ccc(S(=O)(=O)NC(C)CO)c(F)c1 | 466036 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][Branch1][C][F][=C][Ring1][#C] | c15ccc(S4(=O)=O)c(F)c1.C3(C)CO.CC2=O.N25.N34 |
O=C(NC(c1ccc(Cl)cc1)C1CC1)C1CCOC1 | 682316 | [O][=C][Branch2][Ring1][Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][C][C][O][C][Ring1][Branch1] | c16ccc(Cl)cc1.C14CCOC1.O=C24.C356.C15CC1.N23 |
CN(CC(=O)NC1c2ccccc2CC1O)c1ncnc2[nH]cnc12 | 1333661 | [C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1] | N3C1c2ccccc2CC1O.c15ncnc2[nH]cnc12.C4C3=O.CN45 |
COCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C#N)c2)c1 | 232403 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c19cccc(C#N)c1.c17cccc8c1.C5C3=O.C6C4=O.CO5.N37.N68.N49 |
COC(=O)c1ccc(NC(=O)Cc2coc3cc(OC)ccc23)cc1 | 269438 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][O][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c19coc2cc6ccc12.c18ccc7cc1.C5(=O)C9.C48=O.CO4.N57.O6C |
Cc1cccc(C(=O)N(Cc2ccccc2)C(C)C)c1N | 302651 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1][N] | Cc1cccc6c1N.c17ccccc1.C36=O.N345.C5(C)C.C47 |
Cc1ccc(NC(=O)c2cccc3c2NCC3)cc1 | 1882656 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c16cccc2c1NCC2.Cc1ccc5cc1.C46=O.N45 |
CC(NC(=O)c1ccco1)C(=O)NCc1cnn(C)c1 | 665229 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c17cnn(C)c1.CC4C3=O.c16ccco1.C26=O.N24.N35.C57 |
CCCN(CCO)C(=O)c1cc(C)nc(-c2ccc(Cl)cc2)n1 | 1331977 | [C][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=C] | c16cc(C)nc7n1.c17ccc(Cl)cc1.CCC4.N345.C5CO.C36=O |
Cc1noc(C)c1C(C)C(=O)N1CCCC(c2ccn[nH]2)C1 | 1017950 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O] | Cc1noc(C)c14.N13CCCC5C1.C4(C)C3=O.c15ccn[nH]1 |
CC(=O)NCCCS(=O)(=O)c1ccc(F)c(F)c1 | 1481606 | [C][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | C3CCS(=O)(=O)c1ccc(F)c(F)c1.CC2=O.N23 |
Cc1cc(C(=O)CNC(=O)c2ccccc2C)ccc1F | 709309 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][F] | Cc1cc5ccc1F.c16ccccc1C.C5(=O)C4.C36=O.N34 |
CC1(C)CCC(CN(CCC#N)Cc2ccccn2)CC1 | 1920841 | [C][C][Branch1][C][C][C][C][C][Branch2][Ring1][C][C][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | CC1(C)CCC7CC1.c16ccccn1.C4CC#N.N345.C37.C56 |
CC(C)C(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 | 23593 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C] | c15ccc2oc6nc2c1.c16cccnc1.CC(C)C4=O.N45 |
CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1 | 37487 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S] | S5(=O)(=O)c1ccc6cc1.N13CCOCC1.C6CC3=O.CC4C.N45 |
CC(C(=O)Nc1cccc(-c2nc(C3CC3)n[nH]2)c1)c1cccs1 | 1181798 | [C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][=C][Ring1][=C][C][=C][C][=C][S][Ring1][Branch1] | c15cccc8c1.c18nc7n[nH]1.CC6C4=O.c16cccs1.C17CC1.N45 |
O=S(=O)(NCCc1c[nH]c2ccccc12)C1COC1 | 1546472 | [O][=S][=Branch1][C][=O][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][O][C][Ring1][Ring2] | c15c[nH]c2ccccc12.O=S4(=O)C1COC1.C3C5.N34 |
CC(=O)NCC(=O)NCC(=O)Nc1ccc(Nc2ccccc2)cc1 | 716385 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c18ccc9cc1.c1%10ccccc1.C6C4=O.C7C5=O.CC3=O.N36.N47.N58.N9%10 |
Cc1c(C(=O)N(CCC#N)CCC(F)(F)F)oc2ccccc12 | 1305595 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][C][Branch1][C][F][Branch1][C][F][F][O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | Cc1c6oc2ccccc12.C5CC(F)(F)F.C4CC#N.C36=O.N345 |
O=C(Nc1ccccc1OCC1CC1)c1ncn(-c2ccccc2)n1 | 1743584 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c16ccccc15.c17ncn9n1.c19ccccc1.O=C37.C18CC1.N36.O45.C48 |
Cc1ccccc1-c1cc(NC(=O)NCc2cccnc2)n(C)n1 | 1236925 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][N][=Ring1][P] | Cc1ccccc18.c18cc6n(C)n1.c17cccnc1.C34=O.N36.N45.C57 |
CC(=O)Nc1ccc(C(=O)N(C)Cc2ccsc2)cc1 | 267094 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][S] | c16ccc7cc1.c18ccsc1.CC3=O.C47=O.N45C.N36.C58 |
COc1ccc2oc(C)c(C(=O)Nc3cc(C(C)C)n[nH]3)c2c1 | 1710715 | [C][O][C][=C][C][=C][O][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring1][Branch2][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2oc(C)c7c2c1.c16cc8n[nH]1.C47=O.C8(C)C.CO5.N46 |
Cc1ccccc1OCC(=O)Nc1ccc(C(=O)NC(C)C)cc1 | 269916 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N] | Cc1ccccc15.c17ccc8cc1.C4C2=O.C38=O.C6(C)C.O45.N27.N36 |
COc1ccc(OCCNC(=O)c2cnc(C)cn2)cc1 | 265431 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc6cc1.c18cnc(C)cn1.C4C7.C38=O.CO5.O46.N37 |
CCOC(=O)N1CCN(C(=O)c2nn3ccccc3c2Cl)CC1 | 543768 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=N][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][Cl][C][C][Ring2][Ring1][C] | c18nn2ccccc2c1Cl.N15CCN6CC1.C45=O.C68=O.CC7.O47 |
CCc1cccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1 | 369223 | [C][C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | c15ccc(C#N)cn1.c18cccc6c1.C17CCN5CC1.C47=O.CC8.N46 |
COC(=O)CNC(=O)C1CC(=O)N(c2ccc(C)cc2C)C1 | 277239 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C] | c17ccc(C)cc1C.C16CC(=O)N7C1.C3(=O)C5.C46=O.CO3.N45 |
Cn1cc(CCNC(=O)Nc2ccc3ccccc3c2)cn1 | 1565033 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1] | c17ccc2ccccc2c1.Cn1cc8cn1.C8C6.C45=O.N46.N57 |
Cc1ccc(CN(C)C(=O)CNC(=O)c2ccccc2)s1 | 1118846 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | Cc1ccc8s1.c17ccccc1.C3(=O)C6.N35C.C47=O.C58.N46 |
CCCC(=O)N1CCCC1C(=O)Nc1ccccc1C(C)=O | 1160444 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O] | c14ccccc16.N12CCCC15.CCCC2=O.C35=O.C6(C)=O.N34 |
CC(=O)Nc1ccc(S(=O)(=O)Oc2c(C)ccc(C)c2C)cc1 | 285274 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][=C][Ring2][Ring1][Ring1] | c15ccc(S(=O)(=O)O4)cc1.c14c(C)ccc(C)c1C.CC3=O.N35 |
CCOC(=O)c1ccc(NC(=O)CC2C(=O)Nc3ncnn32)cc1 | 258410 | [C][C][O][C][=Branch1][C][=O][C][=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][Ring2][Ring1][Ring1] | C5(=O)CC1C(=O)Nc2ncnn21.c18ccc7cc1.C48=O.CC6.O46.N57 |
N#Cc1cccc(NCC(=O)N(Cc2ccccc2)C2CC2)c1 | 764249 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] | N#Cc1cccc6c1.c18ccccc1.C4C3=O.N357.C17CC1.N46.C58 |
Cc1nc2c3ccccc3nc(SCCOC(C)C)n2n1 | 1191765 | [C][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][#Branch2][S][C][C][O][C][Branch1][C][C][C][N][Ring1][P][N][=Ring2][Ring1][Ring2] | Cc1nc2c3ccccc3nc7n2n1.C6C4.C5(C)C.S67.O45 |
O=C(CSc1nc2c(c(=O)[nH]1)CCC2)c1ccccc1 | 118640 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc2c(c(=O)[nH]1)CCC2.c14ccccc1.O=C4C3.S35 |
CCc1ccc(CNC(=O)c2cnn(-c3ccc(F)cc3)c2)cc1 | 859945 | [C][C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][C][=C][Ring2][Ring1][=Branch1] | c17ccc8cc1.c19ccc(F)cc1.c16cnn9c1.C46=O.CC7.C58.N45 |
Cc1cccc(NC(=O)CC2CSc3nc(C)c(C)c(=O)n32)c1C | 1789947 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][S][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][Ring1][N][=C][Ring2][Ring1][=Branch1][C] | C4(=O)CC1CSc2nc(C)c(C)c(=O)n21.Cc1cccc5c1C.N45 |
CCCNC(=O)c1noc(-c2ccc(C#N)cc2)n1 | 1503215 | [C][C][C][N][C][=Branch1][C][=O][C][=N][O][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring1][=N] | c16ccc(C#N)cc1.c15noc6n1.CCC4.C35=O.N34 |
COc1cc(C)c(NC(=O)Nc2ccc3c(c2)COC3)cc1OC | 1919325 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O][C] | c16cc(C)c8cc17.c19ccc2c(c1)COC2.C45=O.CO6.N48.N59.O7C |
CCOc1cc(C)c(C(NC)C(=O)NC)cc1Cl | 1248044 | [C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][N][C][Branch1][Ring1][N][C][C][=Branch1][C][=O][N][C][C][=C][Ring1][=C][Cl] | c14cc(C)c6cc1Cl.C56C2=O.CC3.O34.N5C.N2C |
Cc1nc2scc(-c3ccc4c(c3)OCO4)n2c1CC#N | 472935 | [C][C][N][=C][S][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Ring1][=C][C][=Ring1][P][C][C][#N] | Cc1nc2scc6n2c15.c16ccc2c(c1)OCO2.C5C#N |
CC(C)n1cnnc1CNC(=O)c1c[nH]nc1-c1cccc(Cl)c1 | 1299080 | [C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cccc(Cl)c1.n15cnnc16.c14c[nH]nc17.CC5C.C24=O.C36.N23 |
CN(c1cccnn1)C1CCN(C(=O)c2ccc3c(c2)CCC3)CC1 | 951422 | [C][N][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring1][P] | c17ccc2c(c1)CCC2.C16CCN4CC1.c15cccnn1.CN56.C47=O |
CCc1noc(CC)c1CNC(=O)c1ccc(NC(=O)C(C)C)cc1 | 1302552 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N] | c17noc8c19.c16ccc5cc1.C3(=O)C(C)C.C26=O.CC7.C8C.C49.N24.N35 |
COCCNC(=O)NC(CC(C)C)c1cccs1 | 684294 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1] | C67CC(C)C.c17cccs1.C4C5.C23=O.CO4.N25.N36 |
Cn1ncc2c(NCCOc3ccc4c(c3)OCO4)ncnc21 | 1827440 | [C][N][N][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=C][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | Cn1ncc2c8ncnc21.c16ccc2c(c1)OCO2.C7C5.N78.O56 |
C=CCN(Cc1ccccc1)C(=O)CNC(=O)c1ccsc1 | 815156 | [C][=C][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][S][C][=Ring1][Branch1] | c18ccccc1.c17ccsc1.C2(=O)C6.C=CC4.N245.C37=O.C58.N36 |
Nc1c(-c2cccnc2)nsc1C(=O)Nc1ncccn1 | 1142341 | [N][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | Nc1c6nsc15.c16cccnc1.c14ncccn1.C35=O.N34 |
O=C(CC1(O)CCCCC1)NCCc1ccccc1F | 1064265 | [O][=C][Branch1][=N][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C14(O)CCCCC1.c15ccccc1F.O=C2C4.C3C5.N23 |
CC(C)c1nn2c(=O)cc(COC(=O)c3ccccc3)nc2s1 | 280634 | [C][C][Branch1][C][C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][S][Ring2][Ring1][Ring2] | c17nn2c(=O)cc8nc2s1.c16ccccc1.CC7C.C46=O.C58.O45 |
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