SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)c1cc(C(=O)N(C)Cc2c(F)cccc2Cl)ccn1 | 1238042 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=C][C][=N][Ring2][Ring1][Ring1] | c18c(F)cccc1Cl.c16cc7ccn1.C36=O.C47=O.N45C.CO3.C58 |
COCc1cccc(CNC(=O)NCC(=O)N2CCCC2)c1 | 651877 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c19cccc%10c1.N15CCCC1.C8C5=O.C34=O.CO6.C69.C7%10.N37.N48 |
CC(=O)Nc1cccc(CNC(=O)CCn2ccccc2=O)c1 | 1099381 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][=C][Ring2][Ring1][Ring1] | c16cccc8c1.n17ccccc1=O.C4(=O)CC7.CC3=O.N36.C58.N45 |
O=c1c2cc(F)ccc2ncn1Cc1ccc2c(c1)OCO2 | 579384 | [O][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][=C][N][Ring1][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | O=c1c2cc(F)ccc2ncn13.c14ccc2c(c1)OCO2.C34 |
Cc1ccc(C(=O)Nc2cccc(Cl)c2-n2cccn2)cn1 | 623173 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=N][Ring2][Ring1][Branch1] | c14cccc(Cl)c16.Cc1ccc5cn1.n16cccn1.C35=O.N34 |
COc1ccc(C(O)CCNc2ccc(C)cc2)c(OC)c1 | 712778 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c13ccc7c4c1.c16ccc(C)cc1.C7(O)CC5.CO3.N56.O4C |
CS(=O)(=O)N1CCCC1c1ccc2c(c1)OCCCO2 | 438140 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c14ccc2c(c1)OCCCO2.N13CCCC14.CS3(=O)=O |
Cc1ccc(NC(=O)c2nc3ncccn3n2)cc1 | 40556 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c16nc2ncccn2n1.Cc1ccc5cc1.C46=O.N45 |
CC(C)OC(=O)C1CCCN1CC1=Cc2ccccc2OC1 | 1444888 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2] | C5C1=Cc2ccccc2OC1.C16CCCN15.CC4C.C36=O.O34 |
CCc1cc(NC2CCN(C(=O)C3CC3)CC2)n2ncnc2n1 | 727809 | [C][C][C][C][=C][Branch2][Ring1][Branch1][N][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][Branch1] | c18cc5n2ncnc2n1.C16CCN4CC1.C47=O.C17CC1.CC8.N56 |
Cn1cc(NC(=O)c2ccc3c(ccn3C)c2)cn1 | 971581 | [C][N][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][=C][N][Ring1][Branch1][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][C] | c16ccc2c(ccn2C)c1.Cn1cc5cn1.C46=O.N45 |
COc1cc(C)ccc1S(=O)(=O)NCCCn1ncccc1=O | 362898 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O] | c12cc(C)ccc1S4(=O)=O.n15ncccc1=O.C3CC5.CO2.N34 |
O=C(NCCCNC(=O)c1c(F)cccc1F)c1cccs1 | 810358 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][S][Ring1][Branch1] | c17c(F)cccc1F.c16cccs1.C4CC5.O=C26.C37=O.N24.N35 |
CC(C)(C)c1n[nH]cc1CN1CCN(CC(F)F)CC1 | 1919962 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2] | N12CCN3CC1.c14n[nH]cc15.CC4(C)C.C3C(F)F.C25 |
COc1cc(OC)cc(-c2cnc3cccnn23)c1 | 1506142 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][=C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][=C][Ring1][P] | c16cnc2cccnn12.c14cc5cc6c1.CO4.O5C |
Cc1nccn1-c1ccc(NC(=O)C2CC2c2ccccc2)cc1 | 1805869 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc4cc1.Cc1nccn16.c17ccccc1.C15CC17.C35=O.N34 |
CCCC(=O)Nc1cccc(NC(=O)C(C)NC(=O)C(C)(C)C)c1 | 1236230 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | c16cccc7c1.C4(=O)C(C)(C)C.CCCC2=O.C3(=O)C5C.N26.N37.N45 |
CCCCNC(=O)N1CCC(NC(=O)c2ccc(C)s2)CC1 | 725436 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][#C] | N14CCC7CC1.c18ccc(C)s1.CCCC6.C34=O.C58=O.N36.N57 |
CCCc1cc(CNC(=O)c2[nH]nc(-c3ccccc3)c2C)on1 | 223141 | [C][C][C][C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][O][N][=Ring2][Ring1][Branch1] | c16[nH]nc9c1C.c17cc8on1.c19ccccc1.CCC7.C46=O.C58.N45 |
Cc1ccc(C(=O)NC(C)c2c(C)noc2C)s1 | 966736 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][S][Ring1][P] | c16c(C)noc1C.Cc1ccc5s1.C35=O.C46C.N34 |
COC(=O)CNC(=O)c1ccc(-c2ccc(F)cc2)s1 | 1807392 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][N] | c17ccc(F)cc1.c16ccc7s1.C3(=O)C5.C46=O.CO3.N45 |
Cc1ccc(C(=O)OCc2ccc3ncccc3c2)c(=O)[nH]1 | 1456318 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch1] | c17ccc2ncccc2c1.Cc1ccc6c(=O)[nH]1.C46=O.O45.C57 |
O=C(OC1CCCC1)c1sccc1S(=O)(=O)N1CCCCC1 | 1875898 | [O][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c15sccc1S4(=O)=O.N14CCCCC1.C13CCCC1.O=C25.O23 |
CC(C)CC1COCCN1C(=O)c1cccc(OCC(N)=O)c1 | 1700652 | [C][C][Branch1][C][C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][=C][Ring1][O] | C16COCCN12.c15cccc4c1.CC(C)C6.C3C(N)=O.C25=O.O34 |
Cc1[nH]c(=O)nc(SCC(=O)NC2CCCC2)c1C#N | 204419 | [C][C][NH1][C][=Branch1][C][=O][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Ring1][P][C][#N] | Cc1[nH]c(=O)nc6c1C#N.C15CCCC1.C4C3=O.S46.N35 |
CCCC(O)c1cc(F)cc2c1NC(=O)C2CC | 799588 | [C][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C] | c13cc(F)cc2c1NC(=O)C2CC.CCCC3O |
CC1CN(C(=O)Nc2cccc(OCc3cccnc3)c2)CCO1 | 1654855 | [C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=C][C][C][O][Ring2][Ring1][#Branch1] | CC1CN4CCO1.c18cccc7c1.c19cccnc1.C45=O.N58.O67.C69 |
CNC(=O)Cc1ccc(NC(=O)CCSc2ccccn2)cc1 | 1294831 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c17ccc6cc1.c18ccccn1.C4(=O)CC5.C3(=O)C7.CN3.N46.S58 |
O=C(NCC(=O)N1CCCc2ccccc21)c1cccnc1 | 555289 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | N14CCCc2ccccc21.c16cccnc1.C5C4=O.O=C36.N35 |
CCCCNC(=O)c1cccc(-c2ccc(N3CCOCC3)nn2)c1 | 450702 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=N][Ring1][N][=C][Ring2][Ring1][C] | c17cccc8c1.c18ccc6nn1.N16CCOCC1.CCCC5.C47=O.N45 |
O=C(NC1CCCC1)NC1CCN(C(=O)C2CCCCC2)CC1 | 634257 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] | C17CCN5CC1.C18CCCCC1.C16CCCC1.O=C34.C58=O.N36.N47 |
O=C(CCSc1ccccn1)N1CCOc2cc(F)ccc21 | 1299157 | [O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O] | N13CCOc2cc(F)ccc21.c15ccccn1.O=C3CC4.S45 |
CC(C(=O)Nc1cc(Cl)ccc1Cl)n1cc(CO)nn1 | 840324 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][C][=C][Branch1][Ring1][C][O][N][=N][Ring1][#Branch1] | c13cc(Cl)ccc1Cl.n14cc5nn1.CC4C2=O.N23.C5O |
Cn1c(SCc2nnc(C3CC3)o2)nc2cc(Cl)ccc21 | 853277 | [C][N][C][Branch1][P][S][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cn1c6nc2cc(Cl)ccc21.c15nnc7o1.C17CC1.S46.C45 |
CNC(=O)CCSc1nc(-c2ccc(F)cc2)cs1 | 1850098 | [C][N][C][=Branch1][C][=O][C][C][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N] | c16ccc(F)cc1.c15nc6cs1.C3(=O)CC4.CN3.S45 |
O=C(NCc1cccc(O)c1)Nc1cccc(F)c1F | 688317 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c15cccc(F)c1F.c16cccc(O)c1.O=C23.N24.C46.N35 |
CCCNC(=O)Cc1csc(NC(=O)c2cnccn2)n1 | 509562 | [C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][=C] | c18csc6n1.c17cnccn1.C3(=O)C8.CCC5.C47=O.N35.N46 |
COc1ccccc1CNC(=O)C(OC)c1ccccc1 | 1764606 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc16.c17ccccc1.C2(=O)C37.CO4.C56.N25.O3C |
Cc1nc(-c2ccccc2)n(CC(=O)NC2CCCCC2)n1 | 891420 | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][=Ring2][Ring1][Branch1] | Cc1nc6n5n1.c16ccccc1.C14CCCCC1.C5C3=O.N34 |
CC1CCN(C(=O)NCC(C)(C)N2CCOCC2)C(C)C1 | 1159295 | [C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][C][Ring2][Ring1][Ring2] | CC1CCN3C(C)C1.N16CCOCC1.C5C6(C)C.C34=O.N45 |
COc1cc(-c2nc(C(C)(C)NC(C)=O)no2)cc(Cl)c1OC | 1700039 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][=O][=N][O][Ring1][N][=C][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1][O][C] | c14cc8cc(Cl)c15.c18nc7no1.C67(C)C.C3(C)=O.CO4.N36.O5C |
Cc1ccc(C)c(-n2ncc3cc(C(N)=O)c(N)nc32)c1 | 1885733 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][N][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][N][N][=C][Ring1][#Branch2][Ring1][=N][=C][Ring2][Ring1][Ring2] | n15ncc2cc4c(N)nc21.Cc1ccc(C)c5c1.C4(N)=O |
Cn1cccc(C(=O)OCc2cc(-c3ccccc3)on2)c1=O | 510026 | [C][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][Ring2][Ring1][Branch1][=O] | Cn1cccc6c1=O.c17cc8on1.c18ccccc1.C46=O.O45.C57 |
Cc1cc(-c2ccc(S(=O)(=O)N3CCCC3)s2)[nH]n1 | 1782518 | [C][C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Ring1][=N][NH1][N][=Ring2][Ring1][C] | c15ccc(S4(=O)=O)s1.Cc1cc5[nH]n1.N14CCCC1 |
Cc1c(C(=O)OCCNc2cccnn2)cnn1C | 1287061 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][O][C][C][N][C][=C][C][=C][N][=N][Ring1][=Branch1][C][=N][N][Ring1][P][C] | Cc1c7cnn1C.c16cccnn1.C37=O.C4C5.O34.N56 |
CCOC(=O)c1csc(NC(=O)c2csc(C)n2)n1 | 678740 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=N][Ring1][=C] | c17csc6n1.c18csc(C)n1.C37=O.C48=O.CC5.O35.N46 |
CNC(=O)C(C)CN(C)C(=O)c1cccc(OCC(F)F)n1 | 1359129 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | c17cccc5n1.C2(=O)C(C)C6.C4C(F)F.N36C.C37=O.CN2.O45 |
CCC(CC)N(C)C(=O)C(C)NS(=O)(=O)c1cccs1 | 673957 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S5(=O)(=O)c1cccs1.CCC3CC.C2(=O)C4C.N23C.N45 |
CC(C)CCN1CC2(CCCN(c3ncccn3)C2)CCC1=O | 1152600 | [C][C][Branch1][C][C][C][C][N][C][C][Branch2][Ring1][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][C][C][Ring1][P][=O] | N15CC2(CCCN4C2)CCC1=O.c14ncccn1.CC(C)CC5 |
COCCCNC(=O)c1c(C)oc(C)c1S(N)(=O)=O | 535723 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][S][Branch1][C][N][=Branch1][C][=O][=O] | c15c(C)oc(C)c1S(N)(=O)=O.C3CC4.C25=O.CO3.N24 |
CCC(C)Oc1ccc(-c2cn[nH]c(=O)c2CO)cc1 | 1142512 | [C][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=C][C][C][=N][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][O][C][=C][Ring1][#C] | c16cn[nH]c(=O)c15.c14ccc6cc1.CCC3C.O34.C5O |
CC(Oc1ccc(C#N)cc1)C(=O)N1CCOC2CCCC21 | 738891 | [C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch2] | N13CCOC2CCCC21.c15ccc(C#N)cc1.CC4C3=O.O45 |
COC(=O)c1nn(-c2ncccc2Cl)nc1C | 1320657 | [C][O][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][N][C] | c14nn5nc1C.c15ncccc1Cl.C34=O.CO3 |
COc1ccc(N)cc1NC(=O)CCOc1cccc(C)c1 | 1796794 | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c14ccc(N)cc16.c15cccc(C)c1.C2(=O)CC3.CO4.N26.O35 |
CCOc1ccc(C)cc1-c1csc(NC(=O)c2cn[nH]n2)n1 | 307584 | [C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=N][NH1][N][=Ring1][Branch1][=N][Ring1][=N] | c15ccc(C)cc18.c18csc6n1.c17cn[nH]n1.C37=O.CC4.O45.N36 |
CCN(CC)C(=O)C(C)N1CCN(c2ccc(Cl)cn2)CC1 | 905509 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | N16CCN7CC1.c17ccc(Cl)cn1.C3(=O)C6C.N345.CC4.C5C |
Cc1cnn(C2CN(C(=O)OCc3ccccc3)C2)c1 | 925027 | [C][C][C][=N][N][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][=Ring2][Ring1][Ring1] | Cc1cnn8c1.c17ccccc1.C18CN5C1.C45=O.O46.C67 |
O=C(NCCN1CCOCC1)Oc1ccccc1 | 327308 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N16CCOCC1.c14ccccc1.O=C23.C5C6.N35.O24 |
Cc1ccc2c(c1)C(=O)NC1(CCN(C(=O)C(C)(C)C)CC1)N2 | 526153 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][N][Ring2][Ring1][Ring1] | Cc1ccc2c(c1)C(=O)NC1(CCN3CC1)N2.C3(=O)C(C)(C)C |
CCc1cc(C(=O)Nc2c(C)nn(Cc3ccccc3)c2C)no1 | 344263 | [C][C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C][=N][O][Ring2][Ring1][=Branch1] | c15c(C)nn7c1C.c18cc6no1.c19ccccc1.C46=O.CC8.N45.C79 |
CC(=O)c1cccc(NCc2cnn(-c3ccccc3)c2)c1 | 1191091 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][=C][Ring2][Ring1][Ring1] | c16cccc5c1.c17cnn8c1.c18ccccc1.CC6=O.N45.C47 |
CN1C(=O)Cc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc21 | 1607825 | [C][N][C][=Branch1][C][=O][C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][=C][Ring1][P][Ring2][Ring1][Branch1] | CN1C(=O)Cc2cc5ccc21.c16ccc(Cl)cc1Cl.C46=O.N45 |
O=C(CCC(=O)c1ccccc1)Nc1ccc2[nH]ncc2c1 | 985905 | [O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c14ccc2[nH]ncc2c1.O=C3CCC5=O.c15ccccc1.N34 |
Cc1nc(C)n(C(C)CNC(=O)C2Oc3ccccc3O2)n1 | 1609514 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][=Ring2][Ring1][Branch1] | C16Oc2ccccc2O1.Cc1nc(C)n7n1.C7(C)C5.C46=O.N45 |
CCC(C)NC(=O)C(C)NC(=O)N1CC(C)C1c1ccccc1 | 1457898 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CC(C)C17.c17ccccc1.C2(=O)C6C.CCC5C.C34=O.N25.N36 |
CCc1nc2onc(C)c2c(=O)n1CC(=O)NC(C)CC | 1813256 | [C][C][C][=N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C] | c16nc2onc(C)c2c(=O)n15.C5C3=O.C4(C)CC.CC6.N34 |
CC(C)NC(=O)c1ccc(NC(=O)N(C)Cc2ccncc2)cc1 | 642092 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c19ccc8cc1.c1%10ccncc1.CC6C.C39=O.C45=O.N57C.N36.N48.C7%10 |
CN(Cc1ccc(Cl)c(F)c1)C(C(N)=O)c1cccc(F)c1 | 1436346 | [C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14ccc(Cl)c(F)c1.c15cccc(F)c1.C35C(N)=O.CN23.C24 |
COc1ccc(CC(C)CN(C)S(=O)(=O)N2CCCCC2)cc1 | 1383012 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][Branch1][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | N4(C)S(=O)(=O)N1CCCCC1.c13ccc5cc1.C5C(C)C4.CO3 |
CC(C)N(C)C(=O)c1ccc(CNC(=O)N(C)CC(F)F)cc1 | 982289 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][F][C][=C][Ring1][S] | c18ccc9cc1.C7C(F)F.CC5C.N25C.C28=O.C34=O.N47C.C69.N36 |
Cc1cccc(C(O)c2cc(C)cc3c2NC(=O)CC3)c1 | 800041 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c15cc(C)cc2c1NC(=O)CC2.Cc1cccc4c1.C45O |
CCc1ccc(CC)c(NC(=O)c2cc(S(N)(=O)=O)c(C)o2)c1 | 1322055 | [C][C][C][=C][C][=C][Branch1][Ring1][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][C][O][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c15cc(S(N)(=O)=O)c(C)o1.c16ccc7c4c1.C35=O.CC6.C7C.N34 |
Cc1ccnc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)c1 | 1601935 | [C][C][=C][C][=N][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | Cc1ccnc5c1.C16CC(=O)N7C1.c17ccccc1C.C46=O.N45 |
O=C1CCC2CN(c3ccc(Cl)cn3)CCC2N1CCCCO | 1032706 | [O][=C][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][C][Ring1][=N][N][Ring1][P][C][C][C][C][O] | O=C1CCC2CN4CCC2N15.c14ccc(Cl)cn1.C5CCCO |
Cc1cc(C2CCCN2Cc2nc3c(cnn3C)c(=O)[nH]2)on1 | 733496 | [C][C][C][=C][Branch2][Ring1][N][C][C][C][C][N][Ring1][Branch1][C][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][NH1][Ring1][O][O][N][=Ring2][Ring1][=Branch1] | c15nc2c(cnn2C)c(=O)[nH]1.Cc1cc6on1.C16CCCN14.C45 |
CC(C)NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 | 42711 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | S5(=O)(=O)c1ccccc1.C16CCN5CC1.CC4C.C36=O.N34 |
O=C(Cc1noc(-c2coc3ccccc23)n1)Nc1ccccc1 | 1063642 | [O][=C][Branch2][Ring1][Branch2][C][C][=N][O][C][Branch1][=C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17coc2ccccc12.c16noc7n1.c15ccccc1.O=C4C6.N45 |
CC(C)n1nnnc1-c1ccccc1NC(=O)NCc1ccccn1 | 1546970 | [C][C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c18ccccc15.n16nnnc18.c17ccccn1.CC6C.C23=O.N25.N34.C47 |
CN(C)C(=O)N1CCN(C(=O)Cc2ccccc2Cl)CC1 | 1060294 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S] | N14CCN5CC1.c16ccccc1Cl.C5(=O)C6.CN3C.C34=O |
COc1cc(CNc2cnn(C)c(=O)c2Br)ccn1 | 1719833 | [C][O][C][=C][C][Branch2][Ring1][C][C][N][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][Br][=C][C][=N][Ring1][P] | c15cnn(C)c(=O)c1Br.c13cc6ccn1.CO3.C46.N45 |
Cc1ccc(NC(=O)NCc2ncoc2C)c(C)c1 | 1435261 | [C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][N][=C][O][C][=Ring1][Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc6c(C)c1.c17ncoc1C.C34=O.N36.N45.C57 |
c1ccc(-c2cc(NC3CC3)nc(-c3ccccn3)n2)cc1 | 1590044 | [C][=C][C][=C][Branch2][Ring1][O][C][=C][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c17cc4nc6n1.c1ccc7cc1.c16ccccn1.C15CC1.N45 |
CC(NC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O)C(=O)N(C)C | 1234125 | [C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Ring1][N][=O][C][=Branch1][C][=O][N][Branch1][C][C][C] | n16nc7oc1=O.c17ccc(F)cc1.CC5C4=O.C3(=O)C6.N4(C)C.N35 |
CCC(c1ccncc1)N(C)S(=O)(=O)c1cccc2nonc12 | 1367809 | [C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1] | S4(=O)(=O)c1cccc2nonc12.c15ccncc1.CCC35.N34C |
COCC(O)CN(C)C(=O)NCc1ccc2c(c1)OCCO2 | 883852 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.C5C(O)C6.N36C.C34=O.CO5.N47.C78 |
Cc1nn(C)c(C)c1CCC(=O)Nc1cccc(Cn2cccn2)c1 | 1696996 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N] | Cc1nn(C)c(C)c16.c14cccc7c1.C6CC3=O.n15cccn1.N34.C57 |
COC(=O)c1c(C(=O)OC)c(-c2ccc(Cl)cc2)n2c1CCC2 | 46327 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Ring1][S][C][C][C][Ring1][Branch1] | c15c6c7n2c1CCC2.c17ccc(Cl)cc1.C35=O.C46=O.CO3.O4C |
Cc1nc(C)c(CNC(=O)C2CCc3ccccc32)s1 | 1021055 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][Ring2][Ring1][Ring1] | C4(=O)C1CCc2ccccc21.Cc1nc(C)c6s1.C56.N45 |
O=C(CN1C=CC=CC1=C1C=CC=CN1)c1ccccc1 | 1082992 | [O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N12C=CC=CC1=4.C1=4C=CC=CN1.c13ccccc1.O=C3C2 |
CCCC(=O)N1CCC(Oc2ccc(C)nn2)CC1 | 1524100 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][C][Ring1][=C] | N13CCC5CC1.c14ccc(C)nn1.CCCC3=O.O45 |
COc1ccc2c(C(=O)N(C)Cc3cccc(F)c3)cc(=O)oc2c1 | 541522 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c15ccc2c7cc(=O)oc2c1.c18cccc(F)c1.C47=O.N46C.CO5.C68 |
CC(=O)OC(c1ccccc1)C1NCCc2ccc(O)cc21 | 1528189 | [C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][O] | C45C1NCCc2ccc(O)cc21.c15ccccc1.CC3=O.O34 |
O=C(NC1CCC1)c1ccc(S(=O)(=O)NCc2ccoc2)cc1 | 1917669 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring1][S] | c17ccc(S5(=O)=O)cc1.c18ccoc1.C16CCC1.O=C37.N36.N45.C48 |
Cc1nc2n(n1)CCCC2NC(=O)c1ccc(-n2ccnn2)cc1 | 1734505 | [C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | Cc1nc2n(n1)CCCC2N3.c14ccc5cc1.n15ccnn1.C34=O |
COC(=O)NCC(=O)N1CC2CCC(C1)N(Cc1ccccc1)C2=O | 1740980 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O] | N15CC2CCC(C1)N7C2=O.c18ccccc1.C6C5=O.C34=O.CO3.N46.C78 |
Cc1cccc(-c2nnc(SC(C)c3nc(C)no3)n2C)c1 | 487159 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][S][S][C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][N][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | Cc1cccc7c1.c17nnc6n1C.c15nc(C)no1.C45C.S46 |
C=CCN(Cc1cccs1)C(=O)CSc1nc(C)n[nH]1 | 1631257 | [C][=C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=N][NH1][Ring1][=Branch1] | c17nc(C)n[nH]1.c16cccs1.C2(=O)C5.C=CC3.N234.C46.S57 |
CCN(CC1COc2ccccc2O1)C(=O)Nc1cccnc1OC | 1656924 | [C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C] | C19COc2ccccc2O1.c18cccnc15.N367.C34=O.CC6.C79.N48.O5C |
Cc1ccc(C(N)=O)cc1NC(=O)CCc1ccsc1 | 700433 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1] | Cc1ccc4cc13.C2(=O)CC5.c15ccsc1.C4(N)=O.N23 |
CCOC(=O)CCNS(=O)(=O)c1ccc(C)cc1 | 118606 | [C][C][O][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S5(=O)(=O)c1ccc(C)cc1.C2(=O)CC4.CC3.O23.N45 |
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