SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cc(NC(=O)C2CCCN2C(=O)C(C)(C)C)no1 | 220345 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring2][Ring1][Ring1] | Cc1cc5no1.C16CCCN14.C4(=O)C(C)(C)C.C36=O.N35 |
Cc1nn(-c2cccc(Cl)c2)nc1C(=O)Nc1ccc(C#N)cc1 | 277536 | [C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c14ccc(C#N)cc1.Cc1nn6nc15.c16cccc(Cl)c1.C35=O.N34 |
CCC(C)n1ncc(C(=O)NC2CCC(C)CC2)c1C1CC1 | 1733232 | [C][C][C][Branch1][C][C][N][N][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][#C][C][C][C][Ring1][Ring1] | n16ncc5c17.C14CCC(C)CC1.CCC6C.C35=O.C17CC1.N34 |
NC(=O)COc1ccc(NC(=O)N(CC2CCCCC2)C2CC2)cc1 | 772910 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2] | c16ccc8cc1.C1%10CCCCC1.NC(=O)C5.C34=O.N479.C19CC1.O56.N38.C7%10 |
CC1CN(C(=O)NC(C)C2CCCO2)c2ccccc21 | 1227963 | [C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | CC1CN3c2ccccc21.C16CCCO1.C34=O.C56C.N45 |
CC(CC(=O)OCC(C)(C)C)NC(=O)C1CCCC1 | 1195017 | [C][C][Branch1][S][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | CC5CC2=O.C4C(C)(C)C.C16CCCC1.C36=O.O24.N35 |
CC(COc1ccc(F)cc1F)NC(=O)Cn1ccc(=O)[nH]c1=O | 770135 | [C][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c14ccc(F)cc1F.n16ccc(=O)[nH]c1=O.CC5C3.C2(=O)C6.O34.N25 |
COc1ccc(-c2ccc(C(F)(F)F)cc2N)cn1 | 351274 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=N][Ring1][P] | c15ccc4cc1N.c13ccc5cn1.C4(F)(F)F.CO3 |
CCN(C(=O)CCCNC(=O)c1ccsc1)c1ccc(C)cc1C | 1827962 | [C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | c16ccc(C)cc1C.C2(=O)CCC5.c17ccsc1.N246.C37=O.CC4.N35 |
COc1ccccc1NC(=O)CCc1nc(-c2ccccc2F)no1 | 28761 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][O][Ring1][N] | c14ccccc15.c17ccccc1F.c16nc7no1.C3(=O)CC6.CO4.N35 |
COc1ccc(OC)c(C(O)Cn2nc(-c3ccccc3)oc2=O)c1 | 932125 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][C][Branch1][C][O][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O][=C][Ring2][Ring1][#Branch1] | c14ccc5c7c1.n16nc8oc1=O.c18ccccc1.C7(O)C6.CO4.O5C |
c1ccc2oc(CNCCc3ccncc3)cc2c1 | 645497 | [C][=C][C][=C][O][C][Branch1][=N][C][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c1ccc2oc6cc2c1.c17ccncc1.C5C7.C46.N45 |
CCOCCNC(=O)c1ccc(Br)cc1O | 1650571 | [C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O] | c16ccc(Br)cc1O.C4C5.C26=O.CC3.O34.N25 |
NC(=O)c1nc2ccc(Br)cc2s1 | 1096631 | [N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c13nc2ccc(Br)cc2s1.NC3=O |
Cc1cc(C)n(-c2ccc(C(=O)N(C)C(C)c3ccncn3)cc2)n1 | 1159378 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n8n1.c18ccc6cc1.c17ccncn1.C46=O.N45C.C57C |
Cc1noc(C)c1CC(=O)NCc1ccc(-n2cncn2)nc1 | 622602 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | Cc1noc(C)c15.c16ccc7nc1.n17cncn1.C5C3=O.N34.C46 |
COCCCn1c(C)nnc1-c1cccc(C#N)c1 | 1562616 | [C][O][C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c14cccc(C#N)c1.n13c4nnc1C.C2CC3.CO2 |
CCCn1cc(CNC(=O)Cc2ccccn2)cn1 | 917392 | [C][C][C][N][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][Ring1][S] | n15cc7cn1.c16ccccn1.C3(=O)C6.CCC5.C47.N34 |
Cc1ccc2c(c1)C(=O)CC2CC(=O)N1CCCC1 | 795633 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1ccc2c(c1)C(=O)CC2CC3=O.N13CCCC1 |
CC(CO)NC(=O)Nc1ccn(-c2nccs2)n1 | 1482982 | [C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][N][=Ring1][#Branch2] | c16ccn7n1.c17nccs1.CC5CO.C34=O.N35.N46 |
N#Cc1cnn(C2CCCOc3ccccc32)c1N | 847706 | [N][#C][C][C][=N][N][Branch1][S][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=Ring1][S][N] | N#Cc1cnn(C2CCCOc3ccccc32)c1N |
Cc1ccc(CC(=O)Nc2cc(Cl)c(Cl)cn2)cn1 | 1108524 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=N][Ring1][Branch2][C][=N][Ring2][Ring1][C] | c14cc(Cl)c(Cl)cn1.Cc1ccc5cn1.C5C3=O.N34 |
CC(C)CNC(=O)CC(C)NC(=O)c1ccccc1 | 382361 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CC5C.c16ccccc1.CC(C)C4.C36=O.N24.N35 |
Cc1c(Cl)cccc1NC(=O)COc1ccc(-n2cccn2)nn1 | 1739416 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=N][Ring1][O] | Cc1c6cccc1Cl.c15ccc7nn1.n17cccn1.C3(=O)C4.N36.O45 |
CCCOc1c(CNc2ccon2)cccc1OC | 1263956 | [C][C][C][O][C][=C][Branch1][#Branch2][C][N][C][C][=C][O][N][=Ring1][Branch1][C][=C][C][=C][Ring1][=N][O][C] | c14c5cccc18.c17ccon1.CCC3.O34.C68.N67.O5C |
COC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 | 4010 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nnc8n15.c18ccncc1.c16ccccc1.C3(=O)C4.CO3.S47.C56 |
Cc1nc(C2COCCN2Cc2ccc3c(c2)OCO3)cs1 | 1514508 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][S][Ring2][Ring1][Branch1] | c15ccc2c(c1)OCO2.C16COCCN14.Cc1nc6cs1.C45 |
COc1ncccc1C(=O)OC1CCCc2nc(C)sc21 | 1409047 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][Ring1][#Branch2] | O3C1CCCc2nc(C)sc21.c14ncccc15.C35=O.CO4 |
Cc1cc(CNc2cnn(CC(N)=O)c2)ccc1F | 720326 | [C][C][=C][C][Branch2][Ring1][C][C][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Ring1][=Branch2][=C][C][=C][Ring1][P][F] | Cc1cc6ccc1F.c14cnn5c1.C5C(N)=O.C36.N34 |
Cc1ccc(C(=O)NCCc2cc3ccc(C)cc3[nH]c2=O)cc1 | 83357 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O][C][=C][Ring2][Ring1][#Branch1] | c17cc2ccc(C)cc2[nH]c1=O.Cc1ccc6cc1.C46=O.C5C7.N45 |
CCc1ccc(OCC(=O)Nc2nonc2CC)cc1 | 291115 | [C][C][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][C][C][C][=C][Ring2][Ring1][C] | c18ccc5cc1.c16nonc17.C4C3=O.CC8.O45.N36.C7C |
Nc1c(C(=O)NCc2ccc(Cl)cc2)nnn1Cc1ccccc1 | 99649 | [N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=N][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1c5nnn16.c17ccc(Cl)cc1.c18ccccc1.C35=O.N34.C47.C68 |
COc1cc(C)ccc1OCc1nc(C)cc(N)n1 | 974788 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][N][=N][Ring1][Branch2] | c13cc(C)ccc14.c15nc(C)cc(N)n1.CO3.O24.C25 |
Cc1cc(C2CCCN(C(=O)c3ccn(C)n3)C2)ccn1 | 1027825 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][=C][=C][C][=N][Ring2][Ring1][Ring2] | Cc1cc6ccn1.C16CCCN4C1.c15ccn(C)n1.C45=O |
NC(=O)NC1CCN(C(=O)CCC(=O)c2ccccc2)C1 | 1466614 | [N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] | C4(=O)CCC6=O.C15CCN4C1.c16ccccc1.NC3=O.N35 |
CCCNC(=O)c1ccc(NCC(=O)Nc2ccc(C)cc2)cc1 | 897648 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c19ccc7cc1.c18ccc(C)cc1.C6C4=O.CCC5.C39=O.N35.N67.N48 |
CC(=O)N1CCN(C(=O)Nc2ccc(Cl)c(C#N)c2)CC1 | 533464 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | c16ccc(Cl)c(C#N)c1.N13CCN4CC1.CC3=O.C45=O.N56 |
COc1cccc(Nc2nc(N)nc(C(F)(F)F)n2)c1 | 190989 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][C][N][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][O][=C][Ring2][Ring1][C] | c14nc6nc(N)n1.c13cccc5c1.C6(F)(F)F.CO3.N45 |
CCCn1c(=O)n(Cc2nnnn2-c2ccccc2)c2ccccc21 | 1203825 | [C][C][C][N][C][=Branch1][C][=O][N][Branch1][P][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n13c(=O)n4c2ccccc21.c15nnnn16.c16ccccc1.CCC3.C45 |
Cc1cc(C)c(NC(=O)CSc2nncc(=O)n2N)c(Cl)c1 | 1809550 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][N][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c5c(Cl)c1.c16nncc(=O)n1N.C3(=O)C4.N35.S46 |
CC(C)(C)NC(=O)N1CCCC1C(=O)N1CCc2nocc2C1 | 1175073 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][O][C][=C][Ring1][Branch1][C][Ring1][=Branch2] | N15CCc2nocc2C1.N14CCCC17.CC6(C)C.C34=O.C57=O.N36 |
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccnc1 | 111345 | [O][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | N15C(=O)c2ccccc2S1(=O)=O.c14cccnc1.O=C3CC5.N34 |
CC(=O)NC1CC(c2cccc(-n3cccn3)c2)OC(C(C)(C)C)C1 | 889131 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch1] | C15CC6OC8C1.c18cccc7c1.n17cccn1.C6(C)(C)C.CC4=O.N45 |
O=C(Nc1ccccc1OCC1CC1)c1cc2cc(=O)[nH]cc2[nH]1 | 1173322 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=Branch1][C][=O][NH1][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c17cc2cc(=O)[nH]cc2[nH]1.c16ccccc15.O=C37.C18CC1.N36.O45.C48 |
COCCOCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O | 746292 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c17c(C)n(C)n8c1=O.c18ccccc1.C6C3=O.C4C5.CO4.O56.N37 |
O=C(Nc1ccc(Cl)cc1F)C1CCCN1C(=O)C1CC1 | 1056714 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c14ccc(Cl)cc1F.C15CCCN13.O=C25.C36=O.C16CC1.N24 |
CC(=O)c1ccc(NC(=O)N(Cc2cccc(O)c2)C2CC2)cc1 | 1824329 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1] | c18ccc6cc1.c19cccc(O)c1.CC8=O.C34=O.N457.C17CC1.N36.C59 |
COC(=O)C1CC(O)CN1CC1=Cc2ccccc2OC1 | 1441061 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2] | C4C1=Cc2ccccc2OC1.C15CC(O)CN14.C35=O.CO3 |
CCCCCNC(=O)c1ccc(OC)c(OC)c1 | 94679 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c16ccc3c4c1.CCCCC5.C26=O.N25.O3C.O4C |
CCCCN(C)C(=O)Nc1ccccc1-n1nc(C)cc1C | 590962 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | c15ccccc16.n16nc(C)cc1C.CCCC4.N24C.C23=O.N35 |
CCC1c2cccn2CCN1C(=O)c1c2c(nn1C)CCCC2 | 1155605 | [C][C][C][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][=Branch2] | CCC1c2cccn2CCN13.c14c2c(nn1C)CCCC2.C34=O |
Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cc2Cl)nc1=O | 1761780 | [C][C][=N][NH1][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][C][Ring2][Ring1][Ring1][=O] | Cc1n[nH]c6nc1=O.c15ccc(Cl)cc1Cl.C4C3=O.S46.N35 |
Cc1ccc(Cl)c(OCCc2nc(CO)cs2)c1 | 794331 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][O][C][C][C][=N][C][Branch1][Ring1][C][O][=C][S][Ring1][#Branch1][=C][Ring1][P] | Cc1ccc(Cl)c4c1.c15nc6cs1.C3C5.O34.C6O |
Cc1ccc(OCc2nc(C)c(N)c(C)n2)cc1C | 1114060 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][C][C][=C][Branch1][C][N][C][Branch1][C][C][=N][Ring1][=Branch2][C][=C][Ring1][P][C] | c15nc(C)c(N)c(C)n1.Cc1ccc4cc1C.O34.C35 |
Cc1cc(NC(=O)N(CCCO)C2CCc3ccccc32)sn1 | 1285423 | [C][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][N][=Ring2][Ring1][=Branch1] | N56C1CCc2ccccc21.Cc1cc7sn1.C6CCO.C45=O.N47 |
O=C(CN1CCN(CC(F)(F)F)c2ccccc21)NC1CC1 | 1214552 | [O][=C][Branch2][Ring1][O][C][N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][N][C][C][C][Ring1][Ring1] | N14CCN5c2ccccc21.C5C(F)(F)F.O=C3C4.C16CC1.N36 |
O=C(N=c1[nH]nc2ccccn12)c1cc(F)ccc1Cl | 877224 | [O][=C][Branch1][#C][N][=C][NH1][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl] | O=C3N=c1[nH]nc2ccccn12.c13cc(F)ccc1Cl |
CCOc1cc(C)c(S(=O)(=O)NCC2CCCO2)cc1C(C)C | 204103 | [C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][P][C][Branch1][C][C][C] | c14cc(C)c(S6(=O)=O)cc18.C17CCCO1.C8(C)C.CC3.O34.N56.C57 |
CN(C)C(=O)c1ccc(OC2CC2)c(OC(C)(C)C)c1 | 1475251 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C] | c18ccc6c7c1.C4(C)(C)C.CN3C.C38=O.C15CC1.O56.O47 |
CSc1ccc(C(=O)NC2(C#N)CCCCC2)cc1 | 1535792 | [C][S][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2][C][=C][Ring1][P] | C14(C#N)CCCCC1.c16ccc5cc1.C35=O.CS6.N34 |
CC(C)(C)C(=O)Cn1nnnc1-c1ccc(Br)cc1 | 171835 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | CC(C)(C)C(=O)C2.c13ccc(Br)cc1.n12nnnc13 |
N#Cc1ccc(NC2CCCN(c3ncccn3)C2)nc1 | 536337 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][N][=C][Ring2][Ring1][Ring1] | N#Cc1ccc4nc1.C16CCCN5C1.c15ncccn1.N46 |
CN(CC(N)=O)C(=O)COc1cc(Cl)ccc1Cl | 625163 | [C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c14cc(Cl)ccc1Cl.C5C(N)=O.C2(=O)C3.CN25.O34 |
COCC(c1ccccn1)N(C)C(=O)c1cc(CC(C)C)nn1C | 1403757 | [C][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C] | c15cc7nn1C.c16ccccn1.C3C46.C7C(C)C.N24C.C25=O.CO3 |
CNC(=O)c1nc(Cn2cccc(OC)c2=O)no1 | 1474089 | [C][N][C][=Branch1][C][=O][C][=N][C][Branch1][#C][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Ring1][Branch2][=O][=N][O][Ring1][#C] | n16cccc4c1=O.c15nc7no1.C35=O.CN3.C67.O4C |
Cn1c(SCc2csc(-c3cccs3)n2)nnc1C1CC1 | 166882 | [C][N][C][Branch2][Ring1][Ring1][S][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][=N][N][=C][Ring1][P][C][C][C][Ring1][Ring1] | Cn1c6nnc18.c15csc7n1.c17cccs1.C18CC1.S46.C45 |
Cc1ccc(NC(=O)N(CCC#N)CC2CC2)cc1S(C)(=O)=O | 1323427 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc7cc1S(C)(=O)=O.C5CC#N.C34=O.N456.C18CC1.N37.C68 |
COc1ccc2c(c1)C(C(O)c1ccccc1F)NCC2 | 1528672 | [C][O][C][=C][C][=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] | c13ccc2c(c1)C(C4O)NCC2.c14ccccc1F.CO3 |
CC(C)(C)c1ccc(CNc2cnn(-c3ncccn3)c2)s1 | 1743954 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][=N][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][S][Ring2][Ring1][C] | c16ccc7s1.c15cnn8c1.c18ncccn1.CC6(C)C.C47.N45 |
O=C(OCc1ccccc1F)c1ccc(-n2cncn2)cc1 | 153342 | [O][=C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccccc1F.c15ccc7cc1.n17cncn1.O=C35.O34.C46 |
CCOc1cccc(C(=O)NCC(O)CN2CCOCC2)c1 | 1931561 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c15cccc8c1.N17CCOCC1.C6C(O)C7.C38=O.CC4.O45.N36 |
COc1ccc(OC)c(C(C)NC(=O)c2sc(C)nc2C)c1 | 597962 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c14ccc5c8c1.c17sc(C)nc1C.C68C.C37=O.CO4.O5C.N36 |
CC1Cc2cc(C(=O)CN3CCC4(CC3)OCCO4)ccc2N1 | 973228 | [C][C][C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][N][Ring2][Ring1][=Branch1] | CC1Cc2cc6ccc2N1.N15CCC2(CC1)OCCO2.C6(=O)C5 |
CCc1ncc(C(=O)N2CC(S(=O)(=O)N3CCOCC3)C2)s1 | 1485898 | [C][C][C][=N][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][S][Ring2][Ring1][Ring2] | N14CC(S5(=O)=O)C1.c17ncc6s1.N15CCOCC1.C46=O.CC7 |
Cc1cc(C)c(C)c(OC(=O)C2CC(=O)N(C(C)C)C2)c1 | 1192351 | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | Cc1cc4c(C)c(C)c1.C15CC(=O)N6C1.C35=O.C6(C)C.O34 |
Cc1cc2nc(C(=O)NC(C)C)c(=O)n(C)c2cc1C | 859216 | [C][C][=C][C][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=C][C][=C][Ring2][Ring1][C][C] | Cc1cc2nc5c(=O)n(C)c2cc1C.C35=O.C4(C)C.N34 |
Cc1csc(C2CCCCN2C(=O)COCC2CCCO2)n1 | 1017701 | [C][C][=C][S][C][Branch2][Ring1][#Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][C][C][C][O][Ring1][Branch1][=N][Ring2][Ring1][Branch1] | C17CCCCN13.Cc1csc7n1.C16CCCO1.C3(=O)C4.O45.C56 |
Cc1cnc(C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)cn1 | 157365 | [C][C][=C][N][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=C][Ring1][=N][Ring1][Branch2][C][=N][Ring2][Ring1][#Branch1] | c17cc(=O)oc2c(C)c(O)ccc12.Cc1cnc6cn1.C46=O.O45.C57 |
CCOC(=O)CNC(=O)c1cccnc1SC | 53541 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C] | c16cccnc17.C2(=O)C5.C36=O.CC4.O24.N35.S7C |
COc1ccc(C=C(C)CN(C)Cc2nccs2)cc1 | 1921413 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][C][C][C][N][Branch1][C][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c13ccc(C=6)cc1.c17nccs1.C=6(C)C4.N45C.CO3.C57 |
COc1ccc(C#CCNC(=O)COc2ccc(F)cc2)cc1 | 1521936 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][#C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c15ccc(C#CC7)cc1.c16ccc(F)cc1.C3(=O)C4.CO5.N37.O46 |
CC1(C)CN(C(=O)c2sccc2Br)CCO1 | 1865664 | [C][C][Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Br][C][C][O][Ring1][#C] | CC1(C)CN3CCO1.c14sccc1Br.C34=O |
COC(=O)CNC(=O)c1sc2nc(-c3ccco3)nc(C)c2c1C | 246123 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][Branch1][C][C][=C][Ring1][N][C][=Ring1][#C][C] | c17sc2nc8nc(C)c2c1C.c18ccco1.C4(=O)C6.C57=O.CO4.N56 |
COCc1nsc(NCC2Cc3ccccc32)n1 | 1403408 | [C][O][C][C][=N][S][C][Branch1][#C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2][=N][Ring1][#C] | C5C1Cc2ccccc21.c17nsc6n1.CO4.C47.N56 |
COc1ccc(CNc2cc(Cl)ccn2)c(F)c1 | 1264990 | [C][O][C][=C][C][=C][Branch1][=C][C][N][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][S] | c13ccc6c(F)c1.c15cc(Cl)ccn1.CO3.C46.N45 |
Nc1ccc(Cl)c(C(=O)NCCc2cccs2)c1 | 1794554 | [N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][P] | Nc1ccc(Cl)c5c1.c16cccs1.C35=O.C4C6.N34 |
COc1ccc(C)cc1CCN(C)C(=O)CCC#N | 1671902 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][#N] | c13ccc(C)cc15.C2(=O)CCC#N.C5C4.N24C.CO3 |
CCN(C)C(=O)COc1cc(C(=O)OC)ccc1N | 488630 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#Branch2][N] | c15cc7ccc1N.C3(=O)C4.N36C.C27=O.CC6.O45.O2C |
Cc1ccc2ncc(C(=O)NCC3(C(N)=O)CCOCC3)c(=O)n2c1 | 983091 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][O][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccc2ncc7c(=O)n2c1.C168CCOCC1.C47=O.C6(N)=O.N45.C58 |
CNC(=O)c1ccc(CSc2nc(Cc3cccs3)n[nH]2)cc1 | 904605 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][S][C][=N][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c16ccc9cc1.c1%10nc7n[nH]1.c18cccs1.C46=O.CN4.C59.S5%10.C78 |
Cc1ccc(S(=O)(=O)N(C)CC2CC2)cc1C | 1871908 | [C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][=C][Ring1][#C][C] | Cc1ccc(S4(=O)=O)cc1C.N34C.C15CC1.C35 |
O=S(=O)(Nc1ccccc1Cl)c1ccccc1O | 1692948 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | O=S2(=O)c1ccccc1O.c13ccccc1Cl.N23 |
CCOc1c(O)ccc2c1C(c1scnc1C)NCC2 | 1528450 | [C][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][S][C][=N][C][=Ring1][Branch1][C][N][C][C][Ring1][N] | c14c(O)ccc2c1C(c1scnc1C)NCC2.CC3.O34 |
CN(CCC#N)S(=O)(=O)c1ccc(C(C)(C)C)cc1 | 426180 | [C][N][Branch1][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | S3(=O)(=O)c1ccc4cc1.C2CC#N.C4(C)(C)C.CN23 |
CCCc1c(C(=O)Nc2cc(C)ccn2)[nH]c(C)c1C(=O)OC | 644023 | [C][C][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][NH1][C][Branch1][C][C][=C][Ring1][S][C][=Branch1][C][=O][O][C] | c18c6[nH]c(C)c17.c15cc(C)ccn1.CCC8.C46=O.C37=O.N45.O3C |
COC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 | 152075 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][P] | S4(=O)(=O)c1ccc(C#N)cc1.C15CCN4CC1.C35=O.CO3 |
COc1ccc(C(=O)Nc2cc(F)c(F)c(F)c2)nn1 | 1715908 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][N][=N][Ring2][Ring1][C] | c15cc(F)c(F)c(F)c1.c14ccc6nn1.C36=O.CO4.N35 |
O=C(COc1ccc(F)cc1F)N1CCN(CCO)CC1 | 459909 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c14ccc(F)cc1F.N12CCN5CC1.O=C2C3.C5CO.O34 |
O=C(c1ccc(Cl)cc1Cl)N1CCCCC1CCO | 220145 | [O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][C][C][C][C][Ring1][=Branch1][C][C][O] | c13ccc(Cl)cc1Cl.N12CCCCC14.O=C23.C4CO |
COC(=O)c1scc(S(C)(=O)=O)c1Cl | 5499 | [C][O][C][=Branch1][C][=O][C][S][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Ring1][=Branch2][Cl] | c13scc(S(C)(=O)=O)c1Cl.C23=O.CO2 |
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