SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CS(=O)(=O)c1ccc(C(=O)N2CCC(O)(C(F)(F)F)C2)cc1 | 1175782 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | CS(=O)(=O)c1ccc4cc1.N13CCC5(O)C1.C5(F)(F)F.C34=O |
O=C(N=c1[nH]c2ccccc2[nH]1)c1ccc(F)cc1 | 105447 | [O][=C][Branch1][#C][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C3N=c1[nH]c2ccccc2[nH]1.c13ccc(F)cc1 |
Cc1cccc(-c2nnc(COC(=O)COc3ccccc3F)o2)c1 | 1851155 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=N][N][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | Cc1cccc9c1.c17ccccc1F.c19nnc8o1.C4(=O)C6.C58.O45.O67 |
Cc1cccc(CS(=O)(=O)NCCc2ccccc2)c1 | 1616601 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc5c1.c16ccccc1.C5S4(=O)=O.C3C6.N34 |
CCN(CC)C(=O)N(Cc1ccccc1)c1ccccn1 | 1595673 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c18ccccc1.c17ccccn1.N245.C23=O.N367.CC4.C5C.C68 |
NS(=O)(=O)c1ccc(NCCCc2cccnc2)cc1 | 1113496 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S] | NS(=O)(=O)c1ccc4cc1.c15cccnc1.C3CC5.N34 |
Cc1cnc2c(c1)N(S(=O)(=O)CC1CCCCO1)CCO2 | 1914136 | [C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][=Branch1][C][C][O][Ring1][P] | Cc1cnc2c(c1)N3CCO2.C14CCCCO1.S3(=O)(=O)C4 |
COc1ccc(C(C#N)NC(=O)C2CCCO2)c(OC)c1 | 710316 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c14ccc8c5c1.C17CCCO1.C68C#N.C37=O.CO4.N36.O5C |
COC(=O)c1cccc(CCNC(=O)NC2CCCCC2O)c1 | 1430802 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][O][=C][Ring2][Ring1][Ring1] | c18cccc9c1.C17CCCCC1O.C38=O.C9C6.C45=O.CO3.N46.N57 |
Cc1c(NC(=O)c2cc(-c3ccccc3)on2)cnn1C | 63222 | [C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][=N][N][Ring2][Ring1][Ring1][C] | Cc1c5cnn1C.c16cc7on1.c17ccccc1.C46=O.N45 |
CCCOCC(=O)NCc1ccc2c(c1)OCO2 | 650759 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.C5C3=O.CCC4.O45.N36.C67 |
CC(C)(C)Cc1nnc(NC(=O)Cc2ccccc2)s1 | 62954 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C] | c15nnc4s1.c16ccccc1.CC(C)(C)C5.C3(=O)C6.N34 |
CC(=O)Nc1cccc(COC(=O)c2ccc(-n3ccnn3)cc2)c1 | 1359878 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Branch1] | c17cccc9c1.c18ccc%10cc1.n1%10ccnn1.CC5=O.C48=O.N57.C69.O46 |
Cc1n[nH]c(C2CC2)c1C(=O)NCc1snnc1C(C)C | 1570402 | [C][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][S][N][=N][C][=Ring1][Branch1][C][Branch1][C][C][C] | Cc1n[nH]c8c15.c16snnc17.C18CC1.C35=O.C7(C)C.N34.C46 |
CCCCNC(=O)CN1CCN(c2ccc3c(c2)OCO3)C1=O | 686081 | [C][C][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][=C][=O] | c17ccc2c(c1)OCO2.N16CCN7C1=O.CCCC5.C4(=O)C6.N45 |
CCn1cnc2cc(NC(=O)C3CC4C=CC3C43CC3)ccc21 | 308602 | [C][C][N][C][=N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | n18cnc2cc6ccc21.C17CC2C=CC1C21CC1.C57=O.CC8.N56 |
Cc1cccc(C)c1OCC(=O)Nc1ccc(CNC(N)=O)cc1 | 908662 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][N][=O][C][=C][Ring1][O] | Cc1cccc(C)c15.c17ccc8cc1.C4C2=O.C3(N)=O.O45.N27.C68.N36 |
COc1ccccc1CC(=O)NCc1cccc(Br)c1 | 1797688 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c13ccccc15.c16cccc(Br)c1.C5C2=O.CO3.N24.C46 |
Cc1cccc(NC(=O)Cn2ccc3c(=O)[nH]ccc32)c1C | 1634422 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][C][=Branch1][C][=O][NH1][C][=C][C][=Ring1][#Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C] | n16ccc2c(=O)[nH]ccc21.Cc1cccc5c1C.C4(=O)C6.N45 |
O=C(N1CC2CCC1C2)C1(c2ccc(F)cc2)CC1 | 1910200 | [O][=C][Branch1][N][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | N13CC2CCC1C2.c15ccc(F)cc1.C145CC1.O=C34 |
CCCc1cc(NC(=O)c2c(C)nn3cccnc23)n[nH]1 | 1212176 | [C][C][C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][C][=C][C][=N][C][=Ring1][#Branch2][Ring1][=Branch1][=N][NH1][Ring2][Ring1][C] | c16c(C)nn2cccnc12.c17cc5n[nH]1.CCC7.C46=O.N45 |
Cn1c(C2CC2)nc2cc(NC(=O)c3ccc[nH]c3=O)ccc21 | 1372466 | [C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=C][C][=C][Ring1][S][Ring2][Ring1][=Branch1] | Cn1c7nc2cc5ccc21.c16ccc[nH]c1=O.C17CC1.C46=O.N45 |
CCn1cc(C(=O)N2CCC(C(=O)c3nccs3)CC2)cn1 | 223459 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][=N][C][=N][Ring2][Ring1][Ring2] | N14CCC6CC1.n18cc7cn1.c15nccs1.C47=O.C56=O.CC8 |
Cc1nc(Cc2ccccc2)sc1C(=O)NCC(C)O | 1558599 | [C][C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O] | Cc1nc6sc15.c17ccccc1.C4C(C)O.C35=O.C67.N34 |
Cc1ccc(NC(=O)c2ccncc2)cc1NC(=O)C1CC1 | 413000 | [C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | Cc1ccc5cc16.c18ccncc1.C38=O.C47=O.C17CC1.N35.N46 |
Cc1ccc(S(=O)(=O)CCC(=O)NCc2cnc(C)s2)cc1 | 1935550 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S(=O)(=O)CCC3=O)cc1.c15cnc(C)s1.N34.C45 |
CN(Cc1cnc(N(C)C)nc1)C(=O)Cc1cccc(O)c1 | 1541551 | [C][N][Branch1][P][C][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c15cnc4nc1.c16cccc(O)c1.C2(=O)C6.CN23.N4(C)C.C35 |
O=C(NCc1nccs1)C1COCC(=O)N1Cc1ccccc1 | 1357949 | [O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][C][C][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14COCC(=O)N15.c17ccccc1.c16nccs1.O=C24.N23.C36.C57 |
CC(c1ccccc1F)N(C)C(=O)c1cnccn1 | 606511 | [C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] | c15ccccc1F.c14cnccn1.CC35.N23C.C24=O |
Cc1noc(CNC(=O)c2ccccc2Br)n1 | 502040 | [C][C][=N][O][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][Ring1][S] | c15ccccc1Br.Cc1noc6n1.C35=O.C46.N34 |
CC(C)Nc1cccc(CNC(=O)N(C)Cc2ccncc2)c1 | 1730492 | [C][C][Branch1][C][C][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c18cccc9c1.c1%10ccncc1.CC5C.C34=O.N47C.N58.C69.N36.C7%10 |
Cc1ccc(C)c(OC2=NS(=O)(=O)c3ccccc32)c1 | 5238 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][O][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][Ring1] | O4C1=NS(=O)(=O)c2ccccc21.Cc1ccc(C)c4c1 |
Nc1cccc(NC(=O)NCCS(N)(=O)=O)c1 | 482201 | [N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][S] | Nc1cccc5c1.C4CS(N)(=O)=O.C23=O.N25.N34 |
CNc1ncc(CN(C)C(=O)c2cc(C)nc3ccc(C)cc23)cn1 | 1154408 | [C][N][C][=N][C][=C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][N][Ring1][#Branch1][C][=N][Ring2][Ring1][#Branch1] | c17cc(C)nc2ccc(C)cc12.c16ncc8cn1.N45C.C47=O.CN6.C58 |
CC(=O)NCc1ccc(C(=O)N(C)CCOc2ccccc2C)cc1 | 437431 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | c1%10ccc9cc1.c16ccccc1C.CC3=O.C49=O.N48C.C8C5.N37.C7%10.O56 |
O=c1oc(-c2ccccc2)nn1CC(O)COCc1cccs1 | 949721 | [O][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][C][Branch1][C][O][C][O][C][C][=C][C][=C][S][Ring1][Branch1] | O=c1oc7nn15.c17ccccc1.C5C(O)C3.c16cccs1.O34.C46 |
Cc1n[nH]cc1NC(=O)c1ccc2ccccc2c1 | 695497 | [C][C][=N][NH1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.Cc1n[nH]cc14.C35=O.N34 |
CCOC(=O)N1CCCC(C(=O)NC2(C)Cc3ccccc3C2)C1 | 1434102 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | C18(C)Cc2ccccc2C1.N15CCCC9C1.C45=O.C69=O.CC7.O47.N68 |
CCCCN(C(=O)c1ccc2cc[nH]c2c1)C1CC1 | 579836 | [C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1] | c16ccc2cc[nH]c2c1.CCCC4.N345.C36=O.C15CC1 |
Cn1cnnc1C1CCN(c2cccc(F)c2C#N)CC1 | 982977 | [C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][N][Branch1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][C][C][Ring1][#C] | c13cccc(F)c1C#N.C14CCN3CC1.Cn1cnnc14 |
CCCCNC(=O)C(N)c1ccc(Cl)c(F)c1 | 1263092 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(Cl)c(F)c1.C2(=O)C4N.CCCC3.N23 |
Brc1ccnc(OC2CCOCC2)c1 | 1402277 | [Br][C][=C][C][=N][C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N] | Brc1ccnc3c1.C14CCOCC1.O34 |
COc1ccc(CNC(=O)NCC(C)C)cc1O | 579140 | [C][O][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][#C][O] | c14ccc7cc1O.C6C(C)C.C23=O.CO4.C57.N25.N36 |
CN(C)C(=O)CN(Cc1ccccc1-n1cccn1)CC(F)(F)F | 1411245 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F] | c16ccccc17.n17cccn1.C5C(F)(F)F.C2(=O)C3.CN2C.N345.C46 |
O=C(NC1CCOc2c(Cl)cccc21)c1cccnc1 | 680722 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | N3C1CCOc2c(Cl)cccc21.c14cccnc1.O=C34 |
CCOC(=O)CCC(C)NC(=O)c1c(F)cccc1Br | 1736007 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br] | c16c(F)cccc1Br.C2(=O)CCC5C.C36=O.CC4.O24.N35 |
O=C(NCC(O)COc1ccccc1)c1cc(C2CC2)[nH]n1 | 552632 | [O][=C][Branch1][P][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2] | c15ccccc1.c17cc8[nH]n1.C6C(O)C4.O=C37.C18CC1.N36.O45 |
O=C(NC(C1CC1)C1CC1)c1[nH]nc(C2CC2)c1Br | 674180 | [O][=C][Branch1][#C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][NH1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][Br] | c15[nH]nc8c1Br.O=C35.C467.C16CC1.C17CC1.C18CC1.N34 |
CC(C)N(CC(N)=O)C(=O)Cc1cccc(O)c1 | 569929 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c15cccc(O)c1.C4C(N)=O.C2(=O)C5.CC3C.N234 |
CC(C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1 | 551190 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | C4(C5)C3=O.c15ccccc1.CC(C)C2=O.N13CCCC1.N24 |
Cc1ccc(NC(=O)COc2cccc(C#N)c2)cc1F | 483354 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][F] | Cc1ccc6cc1F.c15cccc(C#N)c1.C3(=O)C4.N36.O45 |
O=C(C1CC1)N1CC2CCN(c3cnccn3)CC2C1 | 1498210 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][Ring1][#C] | N14CC2CCN5CC2C1.c15cnccn1.O=C46.C16CC1 |
CCCN(C)C(=O)Nc1ccnc(C(=O)N(C)C)c1 | 1164937 | [C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O] | c16ccnc7c1.CCC5.N25C.C23=O.C47=O.N4(C)C.N36 |
CC(C)N(Cc1ccccn1)C(=O)c1ccnc(-n2cncn2)c1 | 767885 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O] | c16ccnc8c1.c17ccccn1.n18cncn1.CC4C.N345.C36=O.C57 |
Cc1cc(OCCn2ccc3ccccc3c2=O)ccc1N | 1672710 | [C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][C][=C][Ring2][Ring1][Ring2][N] | n16ccc2ccccc2c1=O.Cc1cc5ccc1N.C4C6.O45 |
O=C(CNC(=O)Nc1cn[nH]c1)Nc1ccccc1 | 681724 | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.c16cn[nH]c1.O=C2C5.C34=O.N35.N46.N27 |
Cc1ccn(Cc2ccc3c(c2)OCCO3)c(=O)c1 | 952839 | [C][C][C][=C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][C] | c15ccc2c(c1)OCCO2.Cc1ccn4c(=O)c1.C45 |
Cn1cnc(CNC(=O)c2conc2-c2ccc(Cl)cc2)n1 | 1414454 | [C][N][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | c17ccc(Cl)cc1.Cn1cnc6n1.c15conc17.C35=O.C46.N34 |
CCC(=O)N1CCCCC1C(=O)NC(C)c1ccc(C)c(F)c1 | 1306960 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(C)c(F)c1.N12CCCCC15.CCC2=O.C35=O.C46C.N34 |
O=C(CCc1ccco1)N1CCN(c2cnccn2)CC1 | 377087 | [O][=C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N13CCN4CC1.c14cnccn1.O=C3CC5.c15ccco1 |
COc1ccccc1CCc1cc(C)[nH]c(=O)c1C#N | 1247829 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][#N] | c14cc(C)[nH]c(=O)c1C#N.c12ccccc13.C3C4.CO2 |
CC(C)n1c(C2CCCN(C(=O)c3cnccn3)C2)nn(C)c1=O | 1146869 | [C][C][Branch1][C][C][N][C][Branch2][Ring1][#Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][=N][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | n16c7nn(C)c1=O.C17CCCN4C1.c15cnccn1.CC6C.C45=O |
CCC(NC(=O)CNS(C)(=O)=O)c1ccc(C)cc1 | 1576152 | [C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c16ccc(C)cc1.CCC36.C2(=O)C4.S5(C)(=O)=O.N23.N45 |
Cc1noc(NC(=O)COc2ccc(Br)cc2)n1 | 575151 | [C][C][=N][O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][P] | c15ccc(Br)cc1.Cc1noc6n1.C3(=O)C4.N36.O45 |
O=C(CN1CCCOC1=O)NC(c1cc2ccccc2o1)C1CC1 | 1746845 | [O][=C][Branch1][O][C][N][C][C][C][O][C][Ring1][=Branch1][=O][N][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][C][Ring1][Ring1] | c16cc2ccccc2o1.N15CCCOC1=O.O=C3C5.C467.C17CC1.N34 |
COC(=O)C1CCN(C(=O)c2cc(Cl)c3c(c2)OCCO3)CC1 | 629984 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c17cc(Cl)c2c(c1)OCCO2.C16CCN5CC1.C46=O.C57=O.CO4 |
CCOc1ccccc1N(CC(=O)NC)S(C)(=O)=O | 29707 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c14ccccc17.C5C2=O.S6(C)(=O)=O.N567.CC3.O34.N2C |
c1cncc(COC2COC3(CCN(Cc4cccs4)C3)C2)c1 | 1500521 | [C][=C][N][=C][C][Branch2][Ring1][N][C][O][C][C][O][C][Branch1][P][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][O][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] | C16COC2(CCN7C2)C1.c1cncc9c1.c18cccs1.C59.O56.C78 |
CN(CCCc1nc2ccccc2[nH]1)C(=O)Cc1ccc[nH]1 | 1733045 | [C][N][Branch1][P][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1] | c15nc2ccccc2[nH]1.c16ccc[nH]1.C4CC5.C3(=O)C6.CN34 |
COC(=O)c1cc(Br)cc2cc[nH]c12 | 273265 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][C][=C][NH1][C][Ring1][#Branch2][=Ring1][Branch1] | c14cc(Br)cc2cc[nH]c12.C34=O.CO3 |
COc1ccc(Cc2nn3c(-c4cc(C)nn4C)nnc3s2)cc1 | 1470998 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][=N][N][C][Branch1][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=N][N][=C][Ring1][N][S][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | c16nn2c8nnc2s1.c15ccc7cc1.c18cc(C)nn1C.CO5.C67 |
COc1ccc(C(=O)Nc2nccc3sccc23)c(OC)c1OC | 1488213 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c15ccc9c6c17.c18nccc2sccc12.C49=O.CO5.N48.O6C.O7C |
CCc1ccccc1CNC(=O)NC(C)C(=O)NC(C)(C)C | 1167250 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c18ccccc19.C6(C)C4=O.C7(C)(C)C.C23=O.CC8.C59.N25.N36.N47 |
N#Cc1cccc(NCC(=O)c2ccc3c(c2)OCCO3)c1 | 711130 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c16ccc2c(c1)OCCO2.N#Cc1cccc5c1.C4C6=O.N45 |
O=c1[nH]c(CN2CCCC(Cn3cncn3)C2)nc2ccccc12 | 944234 | [O][=C][NH1][C][Branch2][Ring1][Ring2][C][N][C][C][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][N][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | O=c1[nH]c6nc2ccccc12.N14CCCC7C1.n15cncn1.C46.C57 |
CC(C)C(=O)c1ccc(SCC(=O)N(C)CCC#N)cc1 | 797125 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][C][=C][Ring1][S] | c15ccc6cc1.CC(C)C5=O.C4C2=O.C3CC#N.N23C.S46 |
O=C1CC(C(=O)Nc2ccn(-c3ncccc3Cl)n2)CCN1 | 1359840 | [O][=C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N][C][C][N][Ring2][Ring1][Branch1] | O=C1CC6CCN1.c17ncccc1Cl.c15ccn7n1.C46=O.N45 |
COc1ccc(CCNC(=O)C(C)O)cc1OC | 786424 | [C][O][C][=C][C][=C][Branch1][=N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][Ring1][=C][O][C] | c13ccc6cc14.C2(=O)C(C)O.C6C5.CO3.N25.O4C |
CC(=O)NC(C(=O)Nc1nc2ccc(C)cc2s1)C(C)C | 181486 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][Branch1][C][C][C] | c16nc2ccc(C)cc2s1.C5(C4=O)C(C)C.CC3=O.N35.N46 |
O=S(=O)(NCCc1c[nH]c2ncccc12)c1ccccc1F | 1705268 | [O][=S][=Branch1][C][=O][Branch1][P][N][C][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=S4(=O)c1ccccc1F.c15c[nH]c2ncccc12.C3C5.N34 |
COC(=O)N1CCN(C(=O)c2c(C)nn(C)c2C)CC1 | 680029 | [C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][C][Ring1][S] | c16c(C)nn(C)c1C.N14CCN5CC1.C34=O.C56=O.CO3 |
O=C(NCC#CCOc1ccc2cccnc2c1)c1ccco1 | 1740196 | [O][=C][Branch2][Ring1][Branch1][N][C][C][#C][C][O][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][O][Ring1][Branch1] | c15ccc2cccnc2c1.C6C#CC4.c17ccco1.O=C37.N36.O45 |
CCN(CC(=O)OC)C(=O)c1cccnc1SC | 567643 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C] | c16cccnc17.C5C2=O.N345.C36=O.CC4.O2C.S7C |
CCCOc1c(Cl)cc(C(=O)Nc2cc(C)on2)cc1OCC | 828857 | [C][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring1][S][O][C][C] | c16c7cc9cc1Cl.c18cc(C)on1.CCC4.C39=O.O46.N38.O57.C5C |
Cn1nc(C(=O)NC2CCN(c3ccccc3)C2=O)ccc1=O | 923113 | [C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][C][Ring2][Ring1][Branch1][=O] | Cn1nc6ccc1=O.C15CCN7C1=O.c17ccccc1.C46=O.N45 |
CNc1ncc(S(=O)(=O)NCc2cccs2)cn1 | 721084 | [C][N][C][=N][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][Ring1][S] | c15ncc(S4(=O)=O)cn1.c16cccs1.CN5.N34.C36 |
CCOC(=O)CC(C)CNC(=O)c1n[nH]c2ccc(C)cc12 | 1372891 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c17n[nH]c2ccc(C)cc12.C3(=O)CC(C)C6.C47=O.CC5.O35.N46 |
O=C(c1cn(-c2ccccc2)nn1)N1CCOC(c2ccccc2)C1 | 483679 | [O][=C][Branch2][Ring1][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | N13CCOC6C1.c14cn5nn1.c15ccccc1.c16ccccc1.O=C34 |
COc1cc(OC)c(-c2ccc(C(C)=O)c(C)n2)c(OC)c1 | 1244454 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=N][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c13cc4c7c5c1.c17ccc6c(C)n1.C6(C)=O.CO3.O4C.O5C |
Cc1cc(CN(C)C(=O)c2ccc(-c3ccccc3)[nH]c2=O)no1 | 1077577 | [C][C][=C][C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][N][=O][=N][O][Ring2][Ring1][#Branch1] | c16ccc8[nH]c1=O.Cc1cc7no1.c18ccccc1.N45C.C46=O.C57 |
Cc1cnc(NC(=O)C2(c3ccccc3)CCC2)s1 | 381751 | [C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][S][Ring2][Ring1][C] | Cc1cnc5s1.c17ccccc1.C167CCC1.C46=O.N45 |
CCc1nc(CNc2cccc(OCc3cccnc3)c2)cs1 | 1584505 | [C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][=C][S][Ring2][Ring1][Branch1] | c17cccc5c1.c18nc9cs1.c1%10cccnc1.CC8.C69.N67.O45.C4%10 |
CCC(C)(NC(=O)c1ccc(-c2nc(C)cs2)cc1)C(=O)OC | 890448 | [C][C][C][Branch1][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][O][C] | CCC5(C)C3=O.c16ccc7cc1.c17nc(C)cs1.C46=O.N45.O3C |
COC(=O)c1ccc(NCC(=O)N(C)Cc2ccccc2)cc1 | 900118 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc7cc1.c19ccccc1.C5C4=O.C38=O.N46C.CO3.N57.C69 |
O=C(NCC1(O)CCOCC1)C1CCCc2ccccc21 | 1082664 | [O][=C][Branch1][=C][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | O=C3C1CCCc2ccccc21.C15(O)CCOCC1.N34.C45 |
Cc1cc(NCC2CCCO2)n2nc(-c3cccc(F)c3)cc2n1 | 461612 | [C][C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][N][N][=Ring2][Ring1][#Branch1] | Cc1cc5n2nc7cc2n1.c17cccc(F)c1.C16CCCO1.N45.C46 |
CCCCCNC(=O)C1CCN(S(=O)(=O)c2cnn(C)c2)CC1 | 615790 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][#C] | S5(=O)(=O)c1cnn(C)c1.C16CCN5CC1.CCCCC4.C36=O.N34 |
Cc1cc(C)c(C(=O)N2CCC3(CCc4ccccc43)CC2)c(=O)[nH]1 | 1406388 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | N15CCC2(CCc3ccccc32)CC1.Cc1cc(C)c6c(=O)[nH]1.C56=O |
Cc1cc(Oc2ccccc2Cl)n2ncnc2n1 | 644673 | [C][C][C][=C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][P] | Cc1cc3n2ncnc2n1.c14ccccc1Cl.O34 |
CCC(OC(=O)c1cc(C(C)=O)c[nH]1)C(=O)Nc1cc(C)on1 | 263064 | [C][C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][NH1][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | CCC4C3=O.c16cc7c[nH]1.c15cc(C)on1.C26=O.C7(C)=O.O24.N35 |
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