SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCn1cc(Br)cc1C(=O)N(C)CC(=O)NC1CC1 | 495354 | [C][C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | n17cc(Br)cc16.C4C3=O.C26=O.N24C.C15CC1.CC7.N35 |
Cc1ccc(CN2CCOC(c3ccc(F)c(C)c3)C2)o1 | 1745387 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=C][O][Ring2][Ring1][Ring2] | c16ccc(F)c(C)c1.N14CCOC6C1.Cc1ccc5o1.C45 |
CCC(OC1CCCC(C)C1)C(=O)NC(C)C(N)=O | 1106564 | [C][C][C][Branch1][=N][O][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O] | C14CCCC(C)C1.CCC3C2=O.C5(C)C(N)=O.O34.N25 |
CCC1COCCN1CC(=O)c1ccc(Cl)cc1Cl | 488981 | [C][C][C][C][O][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c13ccc(Cl)cc1Cl.C14COCCN12.C2C3=O.CC4 |
CC1CCC(C(N)=O)CN1S(=O)(=O)c1cccnc1 | 1001642 | [C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | S2(=O)(=O)c1cccnc1.CC1CCC3CN12.C3(N)=O |
N#Cc1cccc(CNC(=O)Nc2ccc(F)c(F)c2F)c1 | 581971 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][=C][Ring2][Ring1][Ring2] | c16ccc(F)c(F)c1F.N#Cc1cccc7c1.C34=O.C57.N35.N46 |
CCCCN(C)C(=O)C1CCN(c2ccc(C)c(C)c2)C1=O | 862239 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=N][=O] | c16ccc(C)c(C)c1.C15CCN6C1=O.CCCC4.N34C.C35=O |
C=CCn1cc(C(=O)NC(C)C(N)=O)c2ccccc21 | 784281 | [C][=C][C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | n16cc5c2ccccc21.C4(C)C(N)=O.C=CC6.C35=O.N34 |
CCC(C)NC(=O)C(C)NC(=O)c1sc(C)nc1C | 895239 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C] | c16sc(C)nc1C.C2(=O)C5C.CCC4C.C36=O.N24.N35 |
Cn1c(C(=O)OCCc2cccnc2)c(Cl)c2ccccc21 | 1049957 | [C][N][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c5c(Cl)c2ccccc21.c16cccnc1.C35=O.C4C6.O34 |
COc1cccc(C2CC(c3ccc(C)cc3)Nc3ncnn32)c1 | 15258 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][N][Ring1][Branch1][Ring1][S][=C][Ring2][Ring1][=Branch1] | c14cccc(C2CC5Nc3ncnn32)c1.c15ccc(C)cc1.CO4 |
COCCCOC(=O)C1CCCN(C(=O)c2cc(C)cc(C)c2)C1 | 1234433 | [C][O][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][S] | c18cc(C)cc(C)c1.C17CCCN4C1.C5CC6.C37=O.C48=O.CO5.O36 |
COCc1cc(C(=O)Nc2ccc3nn[nH]c3c2)no1 | 1328369 | [C][O][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][O][Ring1][P] | c16ccc2nn[nH]c2c1.c18cc7no1.C47=O.CO5.C58.N46 |
Cc1cc(NC(=O)CNc2c(C)cc(Br)cc2C)on1 | 655763 | [C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][O][N][=Ring2][Ring1][Ring1] | c16c(C)cc(Br)cc1C.Cc1cc5on1.C3(=O)C4.N35.N46 |
O=c1c(Cl)c(Cl)cnn1Cc1cc(-c2cccs2)on1 | 212918 | [O][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=N][N][Ring1][Branch2][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2] | O=c1c(Cl)c(Cl)cnn13.c14cc5on1.c15cccs1.C34 |
COc1ccc(CC(C)CNC(=O)c2cc[nH]n2)cc1 | 1322762 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring2][Ring1][C] | c14ccc7cc1.C7C(C)C5.c16cc[nH]n1.C36=O.CO4.N35 |
CCCC(=O)NCc1csc(NC(=O)CCC)n1 | 1062490 | [C][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=N][Ring1][O] | c16csc5n1.CCCC2=O.C3(=O)CCC.N24.C46.N35 |
Cc1noc(C)c1C(=O)Nc1nc(-c2cccc(Cl)c2)ns1 | 895451 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][S][Ring1][N] | Cc1noc(C)c15.c16cccc(Cl)c1.c14nc6ns1.C35=O.N34 |
CC(NC(=O)c1scnc1C1CC1)c1ccc(OC(F)F)cc1 | 1343151 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c16ccc3cc1.c15scnc17.O3C(F)F.CC46.C25=O.C17CC1.N24 |
O=C(CCc1ccccc1)NCCOc1ccc2c(c1)OCO2 | 357042 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c17ccccc1.O=C3CC7.C6C4.N36.O45 |
CN(CCc1ccccn1)S(=O)(=O)c1cc(Cl)ccc1Cl | 1654253 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | S3(=O)(=O)c1cc(Cl)ccc1Cl.c14ccccn1.CN23.C2C4 |
Cc1cc(C(=O)Nc2cnc3c(c2)c(C)nn3C)c(C)s1 | 758819 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][=C][Branch1][C][C][S][Ring2][Ring1][Ring2] | c15cnc2c(c1)c(C)nn2C.Cc1cc6c(C)s1.C46=O.N45 |
Cc1c(C(=O)Nc2cccc(C(N)=O)c2)oc2ccccc12 | 213596 | [C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | Cc1c5oc2ccccc12.c14cccc6c1.C35=O.C6(N)=O.N34 |
NC(=O)c1csc(C(=O)NCc2ccc(Cl)cc2Cl)c1 | 736097 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring1][P] | c17ccc(Cl)cc1Cl.c16csc5c1.NC6=O.C35=O.N34.C47 |
COc1cc(CNC(=O)NCc2ccc(C)c(F)c2)ccn1 | 387697 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][=N][Ring2][Ring1][Ring2] | c19ccc(C)c(F)c1.c15cc8ccn1.C34=O.CO5.C68.N36.N47.C79 |
Cc1nnc(NC(=O)NCC(=O)Nc2ccc(Cl)cc2)s1 | 741747 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring2][Ring1][Ring2] | c18ccc(Cl)cc1.Cc1nnc7s1.C6C5=O.C34=O.N37.N46.N58 |
Cc1ccc(C(C)NC(=O)N2CCOC(C)(C)C2)o1 | 1224548 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][O][Ring2][Ring1][C] | N14CCOC(C)(C)C1.Cc1ccc6o1.C56C.C34=O.N35 |
NC(=O)NCCC(=O)NCc1nc(-c2cccs2)no1 | 693011 | [N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | c17nc8no1.C5CC4=O.c18cccs1.NC3=O.N35.N46.C67 |
O=c1[nH]c(CN2CCCC2c2noc(C3CC3)n2)nc2ccccc12 | 1274660 | [O][=C][NH1][C][Branch2][Ring1][#Branch1][C][N][C][C][C][C][Ring1][Branch1][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] | O=c1[nH]c5nc2ccccc12.N14CCCC16.c16noc7n1.C17CC1.C45 |
Cc1noc(C)c1CCC(=O)NCCN1CCc2ccccc21 | 807125 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N15CCc2ccccc21.Cc1noc(C)c16.C6CC3=O.C4C5.N34 |
COc1ccccc1CCNC(=O)c1ccc2cn[nH]c2c1 | 345570 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2cn[nH]c2c1.c14ccccc17.C7C5.C36=O.CO4.N35 |
CN(C(=O)CCNC(=O)OC(C)(C)C)C1CCCCC1 | 305278 | [C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1] | C17CCCCC1.C3(=O)CC6.C5(C)(C)C.CN37.C24=O.N46.O25 |
Cc1ccc(NC(=O)CSc2ncn[nH]2)c(C)c1 | 132087 | [C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][P] | Cc1ccc5c(C)c1.c16ncn[nH]1.C3(=O)C4.N35.S46 |
Cc1ccc(CN(C)C(=O)CNc2ccc(F)cc2)o1 | 1893307 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring1] | c16ccc(F)cc1.Cc1ccc7o1.C3(=O)C5.N34C.C47.N56 |
CC(=O)N1CCN(C(=O)Cc2ccccc2)C(C(=O)N(C)C)C1 | 1027370 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring2][Ring1][Ring2] | N13CCN4C6C1.c17ccccc1.C4(=O)C7.CC3=O.C56=O.N5(C)C |
CCC(CS(N)(=O)=O)c1ccc(Br)cc1 | 1476149 | [C][C][C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | CCC2CS(N)(=O)=O.c12ccc(Br)cc1 |
CCN(CC(C)C#N)C(=O)c1ccc(F)c(F)c1 | 567325 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.C4C(C)C#N.N234.C25=O.CC3 |
COC1(C)CC(N(C)C(=O)CNC(=O)c2cc(C)oc2C)C1(C)C | 1291109 | [C][O][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][Ring2][Ring1][Ring2][Branch1][C][C][C] | C15(C)CC7C1(C)C.c18cc(C)oc1C.C3(=O)C6.N37C.C48=O.CO5.N46 |
CC(C)OCC(=O)N(C)Cc1cccc(C(N)=O)c1 | 680743 | [C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | c17cccc6c1.C4C2=O.CC3C.N25C.C6(N)=O.O34.C57 |
COc1ccc(C2(Cc3cccc(Cl)c3)NC(N)=NC2=O)cc1 | 1000763 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][Branch1][C][N][=N][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | C157NC(N)=NC1=O.c14ccc7cc1.c16cccc(Cl)c1.CO4.C56 |
CC(C(=O)NCc1ccc(F)cc1)c1ccsc1 | 1177088 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][S][C][=Ring1][Branch1] | c15ccc(F)cc1.CC4C2=O.c14ccsc1.N23.C35 |
COCc1nc(N2CC(C)OC(C)C2)c2cnn(C)c2n1 | 1009161 | [C][O][C][C][=N][C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c15nc4c2cnn(C)c2n1.N14CC(C)OC(C)C1.CO3.C35 |
Cc1cc(NC(=O)CNc2cccc3ccccc23)on1 | 238661 | [C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][N][=Ring2][Ring1][Ring2] | c17cccc2ccccc12.Cc1cc6on1.C4(=O)C5.N46.N57 |
Cc1ccccc1C(CC(=O)N1CCOCC1C1CC1)NC(N)=O | 1370238 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][C][Branch1][C][N][=O] | Cc1ccccc15.N12CCOCC16.C45CC2=O.C16CC1.C3(N)=O.N34 |
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)C(C)C)o1 | 1893762 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][O][Ring2][Ring1][#Branch1] | c18nn7cc16.Cc1ccc8o1.c17ccccc1.C46=O.N45C.C5(C)C |
COC(=O)c1c(C)oc(C)c1S(=O)(=O)N(C)C1CCCCC1 | 1585804 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] | c15c(C)oc(C)c1S3(=O)=O.C14CCCCC1.C25=O.N34C.CO2 |
Cc1c(C(=O)Nc2ccc(-c3nnc4n3CCCC4)cc2)cnn1C | 905095 | [C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=N][N][Ring2][Ring1][#Branch1][C] | c18nnc2n1CCCC2.Cc1c7cnn1C.c16ccc8cc1.C57=O.N56 |
CN(CCc1ccncc1)C(=O)c1ncccc1O | 493490 | [C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O] | c14ncccc1O.c15ccncc1.CN23.C3C5.C24=O |
COc1nn(C)cc1C(=O)NCCC(O)c1cccc2ccccc12 | 1711828 | [C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c17cccc2ccccc12.c14nn(C)cc16.C5CC7O.C36=O.CO4.N35 |
Cc1c(C(=O)OC(C)C)nnn1-c1ccc(Br)cc1 | 479399 | [C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][=N][N][Ring1][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Cc1c4nnn15.c15ccc(Br)cc1.C24=O.C3(C)C.O23 |
COc1ccc(S(=O)(=O)N2CCc3ncsc3C2)c(C)c1 | 550988 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c14ccc(S5(=O)=O)c(C)c1.N15CCc2ncsc2C1.CO4 |
CCOc1cc(NCc2ccccc2OC)nc(C)n1 | 1722711 | [C][C][O][C][=C][C][Branch1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][Branch1][C][C][=N][Ring1][P] | c14cc7nc(C)n1.c18ccccc15.CC3.O34.N67.C68.O5C |
Cc1cc(C)c(S(=O)(=O)c2noc(C(N)=O)c2N)c(C)c1 | 1711074 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2][N][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c(S(=O)(=O)c2noc3c2N)c(C)c1.C3(N)=O |
O=C(Oc1ccc(-n2cnnn2)cc1)c1ccc(C(F)(F)F)nc1 | 386023 | [O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2] | c14ccc7cc1.c15ccc6nc1.n17cnnn1.C6(F)(F)F.O=C35.O34 |
Cn1cc(Br)cc1C(=O)Nn1cnc2ccccc21 | 1046816 | [C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | C3(=O)Nn1cnc2ccccc21.Cn1cc(Br)cc13 |
COc1cc(C(C)NC(=O)NC(C)C)ccc1OCc1ccncc1 | 757425 | [C][O][C][=C][C][Branch1][S][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Ring1][#C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15cc9ccc16.c1%10ccncc1.C79C.C23=O.C8(C)C.CO5.N27.N38.O46.C4%10 |
CC(=O)N1CCC(C(=O)NCc2nncn2-c2ccccc2)CC1 | 570630 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | N13CCC6CC1.c17nncn18.c18ccccc1.CC3=O.C46=O.N45.C57 |
CCN(C(=O)CC(NC(C)=O)c1ccc(C)cc1)C1CCCCC1 | 380678 | [C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c17ccc(C)cc1.C2(=O)CC57.C16CCCCC1.N246.C3(C)=O.CC4.N35 |
CCCCn1c(CN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C | 250831 | [C][C][C][C][N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n14c5nc2c1c(=O)n(C)c(=O)n2C.N13CCOCC1.CCCC4.C35 |
COC(=O)CC1CCCCN1Cc1nnc(-c2ccccc2)s1 | 1563848 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] | C15CCCCN14.c16nnc7s1.c17ccccc1.C3(=O)C5.CO3.C46 |
CC(C)OC(=O)c1cccc(S(=O)(=O)N(C)C(C)C)c1 | 818970 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][Ring1][=C] | c16cccc(S5(=O)=O)c1.CC3C.C26=O.N45C.C4(C)C.O23 |
CC(N(C)S(=O)(=O)c1cc(N)ccc1F)C(C)(C)C | 567040 | [C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][Branch1][C][C][C] | S3(=O)(=O)c1cc(N)ccc1F.CC2C(C)(C)C.N23C |
COc1ccc(OC)c(CC(=O)N(C)CC(=O)Nc2ccccc2)c1 | 1558169 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c15ccc6c9c1.c18ccccc1.C9C3=O.C7C4=O.N37C.CO5.O6C.N48 |
CCN(CCC#N)S(=O)(=O)c1ccc(Cl)cc1C | 931162 | [C][C][N][Branch1][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C] | S4(=O)(=O)c1ccc(Cl)cc1C.C3CC#N.N234.CC2 |
COc1ccc(CNC(=O)CCc2ccccc2)cc1O | 750512 | [C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O] | c14ccc6cc1O.c17ccccc1.C3(=O)CC7.CO4.C56.N35 |
CCCOC1CCCN(C(=O)C(C)n2nc(C)cc2C)CC1 | 1893521 | [C][C][C][O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][C] | C15CCCN3CC1.n16nc(C)cc1C.C3(=O)C6C.CCC4.O45 |
COc1ccc(NC(C)=O)cc1NC(=O)c1ccc2cc[nH]c2c1 | 1811798 | [C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c18ccc2cc[nH]c2c1.c15ccc6cc17.C3(C)=O.C48=O.CO5.N36.N47 |
Cc1noc(CCNC(=O)C2CCCCN2C(=O)OC(C)(C)C)n1 | 1694863 | [C][C][=N][O][C][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1] | C18CCCCN15.Cc1noc9n1.C6(C)(C)C.C9C7.C48=O.C35=O.N47.O36 |
Cc1ccc(C(=O)N2CCOC(C(F)(F)F)C2)c(O)c1 | 978890 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][Branch1][C][O][=C][Ring2][Ring1][Ring1] | Cc1ccc4c(O)c1.N13CCOC5C1.C5(F)(F)F.C34=O |
CN(C)C(=O)CN(C)C(=O)COc1ccc(F)c(Cl)c1 | 582596 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.C2(=O)C6.C3(=O)C4.CN2C.N36C.O45 |
COCC(O)CN(C)S(=O)(=O)c1cccc(Cl)c1F | 571287 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] | S4(=O)(=O)c1cccc(Cl)c1F.C2C(O)C3.N34C.CO2 |
Cc1ccc(NC(=O)NCc2c(C)nn(C)c2C)cc1 | 195481 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1] | c17c(C)nn(C)c1C.Cc1ccc6cc1.C34=O.N36.N45.C57 |
CC(C1CC1)N(C(=O)CN(C)c1ccccc1)C1CC1 | 1000110 | [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15ccccc1.C2(=O)C4.CC37.C17CC1.N236.N45C.C16CC1 |
N#CC1CCCN1S(=O)(=O)c1ccccc1Cl | 1846565 | [N][#C][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | S2(=O)(=O)c1ccccc1Cl.N#CC1CCCN12 |
CC(C(=O)N1CCC(NS(C)(=O)=O)CC1)c1cccs1 | 1715391 | [C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | N12CCC4CC1.CC5C2=O.c15cccs1.S3(C)(=O)=O.N34 |
NS(=O)(=O)c1ccc(NC(=O)CCc2ccco2)cc1 | 514862 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S] | NS(=O)(=O)c1ccc4cc1.C3(=O)CC5.c15ccco1.N34 |
O=S(=O)(NCc1ccco1)c1ccccc1OC(F)F | 811259 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | O=S4(=O)c1ccccc12.c15ccco1.O2C(F)F.N34.C35 |
CCCCS(=O)(=O)N1CCC(C(=O)Nc2cccc(C)c2)CC1 | 139728 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][S] | CCCCS4(=O)=O.N14CCC6CC1.c15cccc(C)c1.C36=O.N35 |
CC(C1CC1)N(C)C(=O)c1ccc(-c2ccccc2)[nH]c1=O | 1209248 | [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][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] | c15ccc7[nH]c1=O.c17ccccc1.CC46.C16CC1.N34C.C35=O |
Cc1ccc(F)cc1NC(=O)NCc1ccc(C(=O)N(C)C)cc1 | 582677 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O] | Cc1ccc(F)cc16.c18ccc7cc1.C23=O.C47=O.N4(C)C.N26.N35.C58 |
NC(=O)c1cc(N)cnc1Oc1cc(F)ccc1F | 969566 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][N][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c14cc(N)cnc12.c13cc(F)ccc1F.NC4=O.O23 |
CC(=O)Nc1ccc(NC(=O)CCOc2cc(C)cc(C)c2)cc1 | 1784221 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c16cc(C)cc(C)c1.c17ccc8cc1.C4(=O)CC5.CC3=O.N37.N48.O56 |
CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccco1)C3 | 92456 | [C][S][C][N][=C][N][=C][C][=Branch1][Branch2][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C] | c14nc2nc3c(cn2n1)C(=O)CC5C3.c15ccco1.CS4 |
CCOC1CCN(C(=O)c2ccc(-c3ccsc3)nc2C)CC1 | 938705 | [C][C][O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][=C][Ring1][O][C][C][C][Ring2][Ring1][Ring2] | c17ccc8nc1C.C16CCN4CC1.c18ccsc1.C47=O.CC5.O56 |
CCc1c(C(=O)N2CCn3c(C)nnc3C2)cnn1-c1ccccn1 | 935471 | [C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=N][N][Ring1][P][C][=C][C][=C][C][=N][Ring1][=Branch1] | N14CCn2c(C)nnc2C1.c16c5cnn17.c17ccccn1.C45=O.CC6 |
CCc1nc(CC(=O)OCc2nnc(-c3ccccc3)n2C)cs1 | 1332185 | [C][C][C][=N][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][O][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][S][Ring2][Ring1][=Branch1] | c18nnc9n1C.c16nc7cs1.c19ccccc1.C7C4=O.CC6.O45.C58 |
O=C(N1CCC(CO)C(O)C1)C1(S(=O)(=O)c2ccccc2)CC1 | 1696438 | [O][=C][Branch1][S][N][C][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | C14(S(=O)(=O)c2ccccc2)CC1.N13CCC5C(O)C1.O=C34.C5O |
Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NC(C)C)n1 | 110595 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][=Ring2][Ring1][=Branch1] | c16nc(C)c(C)c(=O)n15.Cc1cc(C)n6n1.C5C3=O.C4(C)C.N34 |
O=c1[nH]c(NCC2CCCO2)nc2nccc(-c3ccncc3)c12 | 1035374 | [O][=C][NH1][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][Ring1][N] | O=c1[nH]c5nc2nccc7c12.c17ccncc1.C16CCCO1.N45.C46 |
O=C(Cc1c[nH]c2ncccc12)N1CCCc2c(F)ccc(F)c21 | 1900832 | [O][=C][Branch1][#C][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][N] | N13CCCc2c(F)ccc(F)c21.c14c[nH]c2ncccc12.O=C3C4 |
COC(=O)c1ccc2c(c1)C(Cn1cnnn1)NCC2 | 1268548 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][C][Ring1][=N] | c14ccc2c(c1)C(C5)NCC2.n15cnnn1.C34=O.CO3 |
CC1CCCCN1C(=O)COc1ccc(C#N)cc1 | 1794988 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c14ccc(C#N)cc1.CC1CCCCN12.C2(=O)C3.O34 |
O=S(=O)(c1ccc(Br)cn1)N1CCCCCC1 | 958338 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][#Branch1] | O=S2(=O)c1ccc(Br)cn1.N12CCCCCC1 |
CCC1CCCCN1C(=O)CSc1nncn1N | 118384 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][N] | C14CCCCN12.c15nncn1N.C2(=O)C3.CC4.S35 |
COCC(C)N(C)C(=O)c1cc(C(C)C)nc2c1c(C)nn2C | 1651556 | [C][O][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | c16cc7nc2c1c(C)nn2C.C4C5C.N35C.C36=O.C7(C)C.CO4 |
Cc1cc(C)cc(OC(=O)C2COc3ccccc3O2)c1 | 161914 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | C16COc2ccccc2O1.Cc1cc5cc(C)c1.C46=O.O45 |
Cc1nc(-c2nc[nH]n2)sc1C(=O)OCc1ccc(C#N)cc1 | 1157588 | [C][C][N][=C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c16ccc(C#N)cc1.Cc1nc7sc15.c17nc[nH]n1.C35=O.O34.C46 |
O=C(Cc1ccn[nH]1)NCCOc1ccc(C(F)(F)F)cn1 | 1352286 | [O][=C][Branch1][=Branch2][C][C][=C][C][=N][NH1][Ring1][Branch1][N][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | c14ccc7cn1.c16ccn[nH]1.O=C2C6.C7(F)(F)F.C5C3.N25.O34 |
CC(Oc1cc(Cl)cc(Cl)c1)C(=O)NC(C)c1nncn1C | 935951 | [C][C][Branch1][S][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][N][Ring1][Branch1][C] | c14cc(Cl)cc(Cl)c1.c16nncn1C.CC3C2=O.C56C.O34.N25 |
Cn1c(SCc2ccc(Cl)cc2)cc(=O)n(C)c1=O | 126565 | [C][N][C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][P][=O] | Cn1c5cc(=O)n(C)c1=O.c14ccc(Cl)cc1.S35.C34 |
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