SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(-c2nc(CNC(=O)c3cc(C4CC4)[nH]n3)n[nH]2)cc1 | 1690276 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][=N][NH1][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c16ccc%11cc1.c1%11nc9n[nH]1.c18cc%10[nH]n1.C58=O.C1%10CC1.CO6.C79.N57 |
C=CCNC(=O)c1cccc(NS(C)(=O)=O)c1C | 205899 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C] | c16cccc5c1C.S4(C)(=O)=O.C=CC3.C26=O.N23.N45 |
COc1ccccc1CC1CNCCN1C(=O)OC(C)(C)C | 1475603 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c15ccccc17.C16CNCCN13.C4(C)(C)C.C23=O.CO5.C67.O24 |
CCOCC1CCN(C(=O)c2ccc(OC)c(OC(F)F)c2)CC1 | 953939 | [C][C][O][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][N][C][C][Ring2][Ring1][Ring2] | c18ccc6c7c1.C19CCN3CC1.O7C(F)F.C38=O.CC4.O45.C59.O6C |
O=C(Oc1ccccc1)N1CCN(c2cnc3ccccc3n2)CC1 | 646872 | [O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Ring1][S] | c17cnc2ccccc2n1.N15CCN7CC1.c16ccccc1.O=C45.O46 |
Cc1csc(C(C)NC(=O)Nc2cc(-c3nnco3)ccc2C)n1 | 1697828 | [C][C][=C][S][C][Branch2][Ring1][=N][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][C][=C][Ring1][O][C][=N][Ring2][Ring1][#Branch1] | c17cc9ccc1C.Cc1csc8n1.c19nnco1.C68C.C45=O.N46.N57 |
COCn1c(-c2ccccc2OC)ccc(C#N)c1=O | 561079 | [C][O][C][N][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Ring1][S][=O] | n14c5ccc(C#N)c1=O.c15ccccc13.COC4.O3C |
COC(=O)CCc1csc(COc2ccc(F)cc2)n1 | 711314 | [C][O][C][=Branch1][C][=O][C][C][C][=C][S][C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=C] | c15ccc(F)cc1.c16csc7n1.C3(=O)CC6.CO3.C47.O45 |
COc1ncccc1CNS(=O)(=O)c1ccc(F)c(F)c1F | 397422 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | S4(=O)(=O)c1ccc(F)c(F)c1F.c12ncccc15.CO2.C35.N34 |
CC(C)(C)C(=O)Nc1cc(C(F)(F)F)ccc1-n1ccnc1 | 106447 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][=C][N][=C][Ring1][Branch1] | c13cc4ccc15.CC(C)(C)C2=O.n15ccnc1.C4(F)(F)F.N23 |
Cc1cccn2cc(C(=O)Nc3cnn(CC(=O)N(C)C)c3)nc12 | 311798 | [C][C][=C][C][=C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Ring1][O][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | Cc1cccn2cc7nc12.c16cnn8c1.C8C5=O.C47=O.N5(C)C.N46 |
COc1ccc(NC(=O)NCCCn2cncn2)c(C)c1 | 899557 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c15ccc7c(C)c1.n18cncn1.C6CC8.C34=O.CO5.N37.N46 |
COc1ccccc1C(=O)NCC(=O)N1CCCC1c1ccccc1 | 200736 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc16.N13CCCC17.c17ccccc1.C5C3=O.C26=O.CO4.N25 |
CCC1(NC(=O)C(c2cccc(C)c2)N(C)C)CC1 | 1454532 | [C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][C][Ring1][P] | c17cccc(C)c1.C3(=O)C57.C146CC1.N5(C)C.CC6.N34 |
O=C(NC1(c2cccc(F)c2)CCOCC1)c1cccs1 | 1881914 | [O][=C][Branch2][Ring1][#Branch1][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][C][=C][C][=C][S][Ring1][Branch1] | C146CCOCC1.c16cccc(F)c1.c15cccs1.O=C35.N34 |
NC(=O)c1c(F)cccc1-n1ncc2cccnc21 | 1857535 | [N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][N][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2] | n14ncc2cccnc21.c13c4cccc1F.NC3=O |
CCCn1c(SCC(=O)NC2CCCC2)nnc1-c1cccnc1 | 44526 | [C][C][C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] | n16c7nnc18.c18cccnc1.C15CCCC1.C4C3=O.CCC6.S47.N35 |
O=S(=O)(c1ccccc1Cl)N(CCCO)C1CC1 | 1127293 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][Branch1][C][C][C][O][C][C][C][Ring1][Ring1] | O=S3(=O)c1ccccc1Cl.C2CCO.N234.C14CC1 |
CC(C)NC(=O)CN(C)C(=O)CCc1ccccc1 | 832489 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.C3(=O)CC6.C2(=O)C5.CC4C.N35C.N24 |
CCOC(=O)c1cnn(-c2nncc(=O)[nH]2)c1N | 216275 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=N][N][=C][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][=Ring1][N][N] | c15cnn6c1N.c16nncc(=O)[nH]1.C35=O.CC4.O34 |
Cc1nc(CNC(=O)Nc2ccnn2C2CCCCC2)sc1C | 1107035 | [C][C][N][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][S][C][=Ring2][Ring1][Branch1][C] | Cc1nc7sc1C.c16ccnn18.C18CCCCC1.C34=O.C57.N35.N46 |
COc1ccc(NC(=O)c2nc3nccc(C)n3n2)c(OC)c1 | 74457 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][Branch1][C][C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c18nc2nccc(C)n2n1.c15ccc7c6c1.C48=O.CO5.N47.O6C |
O=C(NCCc1cccs1)NCc1ccc2c(c1)OCCO2 | 598886 | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.c17cccs1.O=C34.C5C7.N35.N46.C68 |
CC(O)c1ccccc1N(Cc1ccsc1)C1CC1 | 1834147 | [C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c15ccccc13.c16ccsc1.CC5O.N234.C14CC1.C26 |
CN(C)C(=O)Cc1ccc(NC(=O)c2ccc[nH]2)cc1 | 1149999 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][=C] | c17ccc5cc1.c16ccc[nH]1.C3(=O)C7.CN3C.C46=O.N45 |
CCCCc1ccc(NC(=O)c2ccc(OC)nn2)cc1 | 835665 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][=C][Ring1][P] | c17ccc5cc1.c16ccc4nn1.CCCC7.C36=O.N35.O4C |
COC(=O)CCC(N)C(=O)c1ccc(OC)c(C)c1 | 1068937 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2] | C2(=O)CCC(N)C4=O.c14ccc3c(C)c1.CO2.O3C |
Cn1ccnc1C1(O)CCN(C(=O)CCc2ccccc2)CC1 | 221458 | [C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | C15(O)CCN3CC1.Cn1ccnc15.c14ccccc1.C3(=O)CC4 |
Cc1nnc2n1CC(NC(=O)c1cccnc1N1CCOCC1)CC2 | 891762 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | Cc1nnc2n1CC5CC2.c16cccnc14.N14CCOCC1.C36=O.N35 |
Cc1csc(N2CCCN(C(=O)NC3CC3)CC2)n1 | 663229 | [C][C][=C][S][C][Branch2][Ring1][=Branch1][N][C][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=N][=N][Ring2][Ring1][C] | N16CCCN4CC1.Cc1csc6n1.C45=O.C17CC1.N57 |
O=C(OCC(=O)N1CCc2sccc2C1)c1ccc(F)cc1F | 264045 | [O][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | N14CCc2sccc2C1.c16ccc(F)cc1F.C5C4=O.O=C36.O35 |
CNC(=O)Cn1c(CCc2ccccc2)nc2c(N)cccc21 | 474058 | [C][N][C][=Branch1][C][=O][C][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][C] | n14c5nc2c(N)cccc21.c16ccccc1.C3(=O)C4.C5C6.CN3 |
O=C(c1ccccc1Br)N1CCOCC1 | 47840 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][O][C][C][Ring1][=Branch1] | c13ccccc1Br.N12CCOCC1.O=C23 |
CCCOc1cccc(NC(=O)N2CCOCC2C2CC2)c1 | 1360553 | [C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C] | c16cccc7c1.N14CCOCC18.CCC5.C34=O.C18CC1.O56.N37 |
CCn1c(C)nnc1COc1cccc2c1OC(C)(C)C2 | 1540405 | [C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] | c14cccc2c1OC(C)(C)C2.n15c6nnc1C.CC5.C36.O34 |
CCCc1nc(CNC(=O)c2cnc3c(c2)nc(N)n3CC)cs1 | 1155764 | [C][C][C][C][=N][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][N][N][Ring1][#Branch1][C][C][=C][S][Ring2][Ring1][Branch1] | c16cnc2c(c1)nc(N)n27.c18nc9cs1.CCC8.C46=O.C59.N45.C7C |
O=C(COCc1ccccc1)N1CCC(CO)CC1 | 496343 | [O][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2] | N12CCC5CC1.c16ccccc1.O=C2C3.O34.C46.C5O |
Cc1sc(=O)n(CC(=O)N2CCCC2c2ccc[nH]2)c1C | 894319 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1][C][=Ring2][Ring1][Ring1][C] | Cc1sc(=O)n4c1C.N13CCCC15.c15ccc[nH]1.C4C3=O |
Cn1nccc1CNC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1 | 1199633 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][=C] | c18ccc5nc1.c16ccc(F)cc1.Cn1nccc19.C34=O.C79.N37.N48.O56 |
COc1cccc2cc(C(C)NC(=O)C(C)NC(C)=O)oc12 | 379592 | [C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=O][O][C][Ring2][Ring1][Ring2][=Ring1][S] | c15cccc2cc8oc12.C3(=O)C7C.C68C.C4(C)=O.CO5.N36.N47 |
COc1ccc2nnc(CCCC(=O)NCC3CC4C=CC3C4)n2n1 | 1469769 | [C][O][C][C][=C][C][=N][N][=C][Branch2][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][#Branch1] | c16ccc2nnc8n2n1.C19CC2C=CC1C2.C8CCC5=O.CO6.N57.C79 |
Cc1cc(C)c(NC(=O)CC(C#N)c2ccccn2)c(C)c1 | 1128787 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c4c(C)c1.C3(=O)CC5C#N.c15ccccn1.N34 |
CCc1ccc(NC(=O)c2snnc2CC)cc1 | 1803194 | [C][C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][C][C][=C][Ring1][S] | c17ccc4cc1.c15snnc16.C35=O.CC7.N34.C6C |
CC(C)COC1CCN(C(=O)CCN2CCCC2=O)CC1 | 921774 | [C][C][Branch1][C][C][C][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][Ring1][S] | C15CCN3CC1.N16CCCC1=O.C3(=O)CC6.CC(C)C4.O45 |
CCC(C)(c1nnnn1-c1ccc(C)cc1)N1CCOCC1 | 466144 | [C][C][C][Branch1][C][C][Branch2][Ring1][Ring1][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14ccc(C)cc1.c13nnnn14.N12CCOCC1.CCC23C |
O=C(Nc1ccc(Cn2ccccc2=O)cc1)NC1CCCNC1=O | 1089251 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][N][C][C][C][C][N][C][Ring1][=Branch1][=O] | c15ccc8cc1.n17ccccc1=O.C16CCCNC1=O.O=C34.N35.C78.N46 |
O=C(Cn1ccc2ncccc2c1=O)NCc1cccc(F)c1 | 1503831 | [O][=C][Branch1][P][C][N][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | n15ccc2ncccc2c1=O.c16cccc(F)c1.O=C3C5.N34.C46 |
CCn1ccc2ccc(NC(=O)NCC(=O)NCc3ccco3)cc21 | 1114825 | [C][C][N][C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | n1%10ccc2ccc9cc21.c1%11ccco1.C7C6=O.C45=O.CC%10.N49.N57.N68.C8%11 |
COc1cccc(CN(Cc2nc(C)no2)CC2CCCO2)c1 | 737480 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][Branch1][N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c13cccc9c1.c18nc(C)no1.C17CCCO1.N456.CO3.C49.C58.C67 |
CN(C)c1ncncc1NC(=O)c1cc(-n2cccn2)ccn1 | 1323860 | [C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][C][=N][Ring1][O] | c14ncncc15.c16cc7ccn1.n17cccn1.CN4C.C36=O.N35 |
COc1ccc(C(=O)N2CCC(Nc3cccnc3)C2)cc1F | 874190 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring2][F] | c15ccc8cc1F.N14CCC7C1.c16cccnc1.C48=O.CO5.N67 |
COC(=O)c1cnc(NCC2CCCO2)nc1C | 508640 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][N][=C][Ring1][=N][C] | c16cnc5nc1C.C17CCCO1.C36=O.CO3.N45.C47 |
Cc1ccc(C(=O)N2CC(O)CC2c2cc(F)ccc2F)cn1 | 1410907 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=N][Ring2][Ring1][=Branch1] | c15cc(F)ccc1F.Cc1ccc4cn1.N13CC(O)CC15.C34=O |
CCOC(=O)CN1C(=O)C2(OCCCO2)c2ccccc21 | 1762245 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][O][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | C3(=O)CN1C(=O)C2(OCCCO2)c2ccccc21.CC4.O34 |
CC(C)Oc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)cc1 | 400309 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc8cc1.c17nnc9s1.c19ccncc1.CC5C.C48=O.O56.N47 |
CC1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc21 | 830525 | [C][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CC1CN4c2ccccc21.c15ccc6cc1.n16cccn1.C45 |
Cc1nc(N2CCC(C)CC2)c2cnn(-c3ccc(F)cc3)c2n1 | 468526 | [C][C][=N][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][=N][Ring2][Ring1][#Branch1] | Cc1nc4c2cnn5c2n1.N14CCC(C)CC1.c15ccc(F)cc1 |
CCN(C(=O)c1cc(N)cn1C1CC1)C1CCCC1 | 484082 | [C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1] | c15cc(N)cn16.C14CCCC1.N234.C25=O.C16CC1.CC3 |
CN(CCc1ccccn1)C(=O)C1Cc2ccccc2CN1C | 1746220 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C] | C15Cc2ccccc2CN1C.c16ccccn1.CN34.C4C6.C35=O |
COc1ccc2oc(=O)c(C(=O)N3CCN(CCO)CC3)cc2c1 | 318100 | [C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c15ccc2oc(=O)c7cc2c1.N14CCN6CC1.C47=O.C6CO.CO5 |
CCOc1ncccc1CNC(=O)c1ccc2c(c1)CCC(=O)N2 | 410265 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c17ccc2c(c1)CCC(=O)N2.c15ncccc18.C37=O.CC4.O45.C68.N36 |
Cc1ccccc1COC1CCN(C(=O)CCC2CCOCC2)CC1 | 1918229 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][S] | Cc1ccccc17.C15CCN3CC1.C16CCOCC1.C3(=O)CC6.C47.O45 |
COC(=O)CNc1ccc(S(N)(=O)=O)cc1N | 457128 | [C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N] | c14ccc(S(N)(=O)=O)cc1N.C2(=O)C3.CO2.N34 |
CN(Cc1ccsc1)C(=O)Cn1ncnc1-c1ccccc1Cl | 1689230 | [C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.n14ncnc16.c15ccsc1.C2(=O)C4.CN23.C35 |
COc1ccc(S(=O)(=O)N(C)C(C#N)CC(C)C)c(C)c1 | 790284 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][Ring1][C][#N][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c12ccc(S4(=O)=O)c(C)c1.C3(C#N)CC(C)C.N34C.CO2 |
CC(C)COc1ccc(S(=O)(=O)NCC2(O)CCCC2)cc1 | 593762 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P] | c14ccc(S6(=O)=O)cc1.C17(O)CCCC1.CC(C)C3.O34.N56.C57 |
O=C(NCCN1CCOCC1)c1ccnc(-c2cccs2)c1 | 866354 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][O] | c16ccnc7c1.N15CCOCC1.c17cccs1.O=C36.C4C5.N34 |
Cc1ccc(-c2ncc(C(=O)NC3CCCCC3)c(N)n2)cc1 | 1884647 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c17ncc6c(N)n1.Cc1ccc7cc1.C15CCCCC1.C46=O.N45 |
c1csc(-c2noc(C3CN(Cc4ccsc4)C3)n2)c1 | 697278 | [C][=C][S][C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#Branch2][=N][Ring1][#C][=C][Ring2][Ring1][Ring2] | c17noc8n1.c1csc7c1.C18CN5C1.c16ccsc1.C56 |
CC(=O)N(C)CCCc1cc(-c2ccccc2)no1 | 824550 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c15cc6no1.c16ccccc1.C4CC5.CC3=O.N34C |
COc1ccc(Cl)cc1CN1CCN(CCCC#N)CC1 | 1896461 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][=Branch1][C][C][C][C][#N][C][C][Ring1][O] | c12ccc(Cl)cc15.N13CCN4CC1.C4CCC#N.CO2.C35 |
CCOC(=O)c1c(C)[nH]c(C(=O)NCC(O)c2ccco2)c1C | 1203804 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][P][C] | c18c(C)[nH]c7c1C.c19ccco1.C6C9O.C38=O.C47=O.CC5.O35.N46 |
CC(C)CNC(=O)CSc1nnc(-c2ccccc2Cl)n1N | 131757 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][N] | c16nnc7n1N.c17ccccc1Cl.CC(C)C4.C3(=O)C5.N34.S56 |
COCCNC(=O)c1ccc2c(c1)C(=O)c1cnccc1-2 | 1173871 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring1][O] | c16ccc2c(c1)C(=O)c1cnccc1-2.C4C5.C36=O.CO4.N35 |
CC(=O)N1CCC(Nc2nnc(C)c(C)c2C#N)CC1 | 596527 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][=N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N][C][C][Ring1][P] | c14nnc(C)c(C)c1C#N.N13CCC5CC1.CC3=O.N45 |
COC(=O)Nc1ccc(OC(C)C(=O)Nc2cccc(F)c2)cc1 | 746228 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc7cc1.c19cccc(F)c1.C6(C)C5=O.C34=O.CO3.N48.O67.N59 |
Cc1nn(C)cc1CNC(=O)NC12CC3CC(CC(C3)C1)C2 | 1594147 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C127CC3CC(CC(C3)C1)C2.Cc1nn(C)cc18.C45=O.C68.N46.N57 |
COc1ccc(C(C)(C)C)cc1S(=O)(=O)n1ccnc1 | 102517 | [C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1] | c12ccc3cc1S(=O)(=O)n1ccnc1.C3(C)(C)C.CO2 |
COc1ccccc1S(=O)(=O)Nc1cc(NC(C)=O)ccc1C | 785506 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][C] | c13ccccc1S4(=O)=O.c15cc6ccc1C.C2(C)=O.CO3.N45.N26 |
CC(CO)CNC(=O)OCC1c2ccccc2-c2ccccc21 | 56685 | [C][C][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | C5C1c2ccccc2-c2ccccc21.CC(C6)CO.C34=O.N46.O35 |
O=C(NCc1ccc(Cn2cccn2)cc1)C1(c2ccccc2)CCC1 | 1806452 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2] | c17ccc8cc1.c19ccccc1.n16cccn1.C159CCC1.O=C35.N34.C47.C68 |
COc1ccc(C(=O)n2ccc(-c3oc(C)nc3C)n2)cc1 | 1585345 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][N][C][O][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=N][Ring1][N][C][=C][Ring2][Ring1][Ring2] | C5(=O)n1ccc6n1.c14ccc5cc1.c16oc(C)nc1C.CO4 |
Cc1nnc(NC(=O)c2ccn(-c3ccccc3)n2)s1 | 411473 | [C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][S][Ring2][Ring1][Ring1] | Cc1nnc5s1.c16ccn7n1.c17ccccc1.C46=O.N45 |
Cc1nc(C(=O)N2CCC(c3nc4c(C)cccc4[nH]3)CC2)cs1 | 1240186 | [C][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][Ring1][S][=C][S][Ring2][Ring1][#Branch1] | c17nc2c(C)cccc2[nH]1.N15CCC7CC1.Cc1nc6cs1.C56=O |
CCOc1ccc(NC(=O)NC(c2nccn2C)C(C)C)c(F)c1 | 1559697 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][=C][Ring2][Ring1][Branch1] | c16ccc8c(F)c1.c19nccn1C.C79C(C)C.C34=O.CC5.O56.N38.N47 |
O=C(CCC1CCCN(c2ncccn2)C1)NCc1ccccc1F | 224531 | [O][=C][Branch2][Ring1][Branch1][C][C][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C16CCCN5C1.c17ccccc1F.c15ncccn1.O=C3CC6.N34.C47 |
CCn1c(CC2CCN(C(=O)c3ccoc3)C2)nc2cccnc21 | 1503194 | [C][C][N][C][Branch2][Ring1][=Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][N][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n16c7nc2cccnc21.C18CCN4C1.c15ccoc1.C45=O.CC6.C78 |
CC(=O)c1c[nH]c(C(=O)Nc2cccc(C(=O)c3ccccc3)c2)c1 | 824549 | [C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][=C][Ring2][Ring1][=Branch1] | c15cccc8c1.c17c[nH]c6c1.c19ccccc1.CC7=O.C46=O.C89=O.N45 |
CCc1ccc(C(C)NC(=O)Cn2cnc3c(cnn3C)c2=O)cc1 | 266106 | [C][C][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][#Branch1] | n16cnc2c(cnn2C)c1=O.c17ccc8cc1.C4(=O)C6.C58C.CC7.N45 |
CCNC(=O)c1ccc(NC(=O)NCc2ccccc2F)cc1 | 580210 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C] | c19ccc8cc1.c1%10ccccc1F.C39=O.C45=O.CC6.N36.N48.N57.C7%10 |
CN(Cc1ccccc1)C(=O)NCCC(=O)Nc1cc[nH]n1 | 890090 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][=C][NH1][N][=Ring1][Branch1] | c18ccccc1.C6CC4=O.c17cc[nH]n1.CN25.C23=O.C58.N36.N47 |
Clc1ccccc1C1NCCc2c1sc1ncnn21 | 1806014 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][=C][Ring1][=Branch1][S][C][=N][C][=N][N][Ring1][Branch2][Ring1][Branch1] | Clc1ccccc1C1NCCc2c1sc1ncnn21 |
Cc1ccccc1C(C)NC(C)C(=O)N1CCOCC1 | 566758 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1ccccc15.N12CCOCC1.C4(C)C2=O.C35C.N34 |
C=CCCOC(C)C(=O)Nc1nn(-c2ccccc2Cl)cc1C | 1744150 | [C][=C][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][N][C] | c16nn7cc1C.c17ccccc1Cl.C5(C)C3=O.C=CCC4.O45.N36 |
COC(=O)c1ccccc1Nc1nnc(SCC#N)s1 | 789977 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][Branch1][S][C][C][#N][S][Ring1][=Branch2] | c16ccccc15.c14nnc7s1.C26=O.C3C#N.CO2.N45.S37 |
COc1ccc(-c2cnoc2-c2ccc(O)cc2O)cc1 | 114087 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=N][O][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][Ring1] | c14ccc(O)cc1O.c13ccc5cc1.c15cnoc14.CO3 |
CC(=O)Nc1ccc(C(=O)C(O)c2ccc(NC(C)=O)cc2)cc1 | 50696 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c15ccc7cc1.c18ccc6cc1.C7(=O)C8O.CC3=O.C4(C)=O.N35.N46 |
CCc1nc(N)nc(N2CCC3(O)CCN(C(C)=O)CC3C2)c1C | 1922390 | [C][C][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][C][O][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][#Branch2][C][Ring1][=C][=C][Ring2][Ring1][Branch1][C] | N15CCC2(O)CCN4CC2C1.c16nc(N)nc5c1C.C4(C)=O.CC6 |
Cc1cccc(Cn2c(Cc3cccnc3)n[nH]c2=O)c1 | 917796 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][NH1][C][Ring1][N][=O][=C][Ring2][Ring1][Ring2] | Cc1cccc6c1.n14c5n[nH]c1=O.c17cccnc1.C46.C57 |
CN(CC1CCCO1)C(=O)C1CCCN(CC(F)(F)F)C1 | 1575665 | [C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] | C15CCCN4C1.C16CCCO1.C4C(F)(F)F.CN23.C25=O.C36 |
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