SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Nc1cccc2ccnc(C(=O)Nc3ccc(Cl)cc3)c12 | 1530458 | [N][C][=C][C][=C][C][=C][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][Ring1][S] | Nc1cccc2ccnc6c12.c15ccc(Cl)cc1.C46=O.N45 |
CCc1ccc(OCC(=O)N(C)Cc2ccncc2)cc1 | 616005 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc5cc1.c18ccncc1.C4C3=O.N36C.CC7.O45.C68 |
CC(C)(CNC(=O)Cc1cccc(F)c1F)NC(=O)OC(C)(C)C | 1302207 | [C][C][Branch1][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c18cccc(F)c1F.CC6(C)C7.C3(=O)C8.C5(C)(C)C.C24=O.N37.N46.O25 |
Cc1cc2ccccc2n2c(=O)n(CC(=O)N3CCCCCC3)nc12 | 223781 | [C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][N][=C][Ring2][Ring1][Branch2][Ring1][S] | Cc1cc2ccccc2n2c(=O)n5nc12.N14CCCCCC1.C5C4=O |
C=CCOc1ccc(C(=O)NC(C)c2cccs2)cc1OC | 296497 | [C][=C][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S][O][C] | c15ccc8cc16.c19cccs1.C=CC4.C38=O.C79C.O45.N37.O6C |
CCCNc1c(F)cc(C(=O)N(C)CCC)cc1F | 849959 | [C][C][C][N][C][=C][Branch1][C][F][C][=C][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=C][Ring1][=C][F] | c15c(F)cc6cc1F.CCC3.C26=O.N24C.C4CC.N35 |
Cc1cnc(C)c(-c2cccc(-c3ccn(Cc4cccnc4)n3)c2)n1 | 1801706 | [C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=Ring1][N][=C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2] | Cc1cnc(C)c7n1.c17cccc8c1.c18ccn5n1.c16cccnc1.C56 |
COC(=O)C(C)Oc1cccn2c(=O)cc(C)nc12 | 1868211 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Ring1][N][Ring1][Branch2] | c15cccn2c(=O)cc(C)nc12.C3(=O)C4C.CO3.O45 |
O=C(COc1ccccc1F)n1nnc2ccccc21 | 13465 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | O=C(C3)n1nnc2ccccc21.c14ccccc1F.O34 |
CC(C)c1noc(CNc2ccc(Cl)cc2C(N)=O)n1 | 672253 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][=N][Ring1][P] | c14ccc(Cl)cc15.c16noc7n1.CC6C.C5(N)=O.C37.N34 |
Cn1c(N2CCC(C(=O)NCC(N)=O)CC2)nc2ccccc21 | 224821 | [C][N][C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][C][C][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | Cn1c5nc2ccccc21.N15CCC6CC1.C4C(N)=O.C36=O.N34 |
CCN1CC(C(=O)NC(C#N)c2cccc(Cl)c2Cl)CC1=O | 901993 | [C][C][N][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][Ring1][=O] | c17cccc(Cl)c1Cl.N16CC5CC1=O.C47C#N.C35=O.CC6.N34 |
O=C(CCn1c(=O)sc2ccccc21)Nc1ccc2c(c1)OCO2 | 92821 | [O][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | n15c(=O)sc2ccccc21.c14ccc2c(c1)OCO2.O=C3CC5.N34 |
CCc1nc(CC(=O)NC(C)(C)C(=O)OC)cs1 | 664100 | [C][C][C][=N][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][S][Ring1][S] | c15nc6cs1.C4(C)(C)C2=O.C6C3=O.CC5.N34.O2C |
NC(=O)CCCNC(=O)CNC(=O)c1cccs1 | 1101021 | [N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | NC(=O)CCC4.c16cccs1.C2(=O)C5.C36=O.N24.N35 |
N#Cc1ccc(COC(=O)CCNC(=O)c2ccco2)cc1 | 346107 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc8cc1.C3(=O)CC6.c17ccco1.C47=O.C58.O35.N46 |
Cn1cccc(NC(=O)CSc2ccccc2Cl)c1=O | 1061926 | [C][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring2][Ring1][C][=O] | Cn1cccc5c1=O.c16ccccc1Cl.C3(=O)C4.N35.S46 |
CCn1cc(CNc2cnn(-c3ccccc3Cl)c2)cn1 | 1433005 | [C][C][N][C][=C][Branch2][Ring1][Branch1][C][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=N][Ring2][Ring1][Ring1] | c18ccccc1Cl.n16cc7cn1.c15cnn8c1.CC6.C47.N45 |
Cc1cc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(C)s1 | 1700399 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Branch1][C][C][S][Ring2][Ring1][Ring1] | c15ccc2[nH]c(=O)[nH]c2c1.Cc1cc6c(C)s1.C46=O.N45 |
O=c1c2cc(Cl)ccc2ncn1Cc1cccc(F)c1 | 355419 | [O][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][=C][N][Ring1][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | O=c1c2cc(Cl)ccc2ncn13.c14cccc(F)c1.C34 |
C#CCNC(=O)Cc1ccc(N2CCCC2=O)cc1 | 349852 | [C][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c15ccc6cc1.N16CCCC1=O.C3(=O)C5.C#CC4.N34 |
CNC(=O)C1Cc2ccccc2CN1CC(O)COCc1ccco1 | 602516 | [C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C][Branch1][C][O][C][O][C][C][=C][C][=C][O][Ring1][Branch1] | C17Cc2ccccc2CN16.C6C(O)C4.c18ccco1.C37=O.CN3.O45.C58 |
CCNC(=O)CSc1nnc(Cc2ccccc2)n1CC | 1782506 | [C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][C] | c19nnc7n16.c18ccccc1.C3(=O)C5.CC4.N34.S59.C78.C6C |
CCC(C)NC(=O)CCC(O)c1cc(Cl)ccc1OC | 1663625 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C] | c15cc(Cl)ccc13.C2(=O)CCC5O.CCC4C.N24.O3C |
CCCn1nnnc1CNc1ccc2ccccc2c1 | 1534422 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2ccccc2c1.n15nnnc16.CCC5.C36.N34 |
CCCn1cc(NC(=O)NCCc2nc(N)cc(=O)[nH]2)nn1 | 1473337 | [C][C][C][N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][C][N][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][N][=N][Ring2][Ring1][Ring1] | c18nc(N)cc(=O)[nH]1.n17cc6nn1.CCC7.C34=O.C5C8.N36.N45 |
COc1ccc(-c2noc(CSc3nnc4ccccn34)n2)cc1 | 1780150 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c18nnc2ccccn12.c15ccc9cc1.c19noc7n1.CO5.C67.S68 |
CCOc1ccc(C(C#N)CC(=O)NC(C)C)cc1 | 1123768 | [C][C][O][C][=C][C][=C][Branch1][P][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][S] | c14ccc6cc1.C6(C#N)CC2=O.C5(C)C.CC3.O34.N25 |
OCCNc1nc2nonc2nc1Nc1ccccc1F | 66747 | [O][C][C][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14nc2nonc2nc15.c16ccccc1F.OCC3.N34.N56 |
CC(C)CNC(=O)Cc1csc(-c2cccs2)n1 | 349147 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | c15csc6n1.c16cccs1.CC(C)C4.C3(=O)C5.N34 |
O=C(NC1CCN(c2ccc(Br)cc2)C1)C1CCCO1 | 952211 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][N][C][C][C][C][O][Ring1][Branch1] | c14ccc(Br)cc1.C15CCN4C1.C16CCCO1.O=C36.N35 |
C#CCNC(=O)CN1C(=O)c2ccccc2CS1(=O)=O | 1320645 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring1][O][=Branch1][C][=O][=O] | N15C(=O)c2ccccc2CS1(=O)=O.C3(=O)C5.C#CC4.N34 |
CCc1cccc(C)c1NC(=O)Cn1nnc(-c2ccsc2)n1 | 1859902 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2] | c16cccc(C)c14.n15nnc7n1.c17ccsc1.C3(=O)C5.CC6.N34 |
Cn1nnc2cc(C(=O)N3CCC(N4CCCC4=O)CC3)cnc21 | 976482 | [C][N][N][=N][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][C][Ring1][N][=C][N][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | Cn1nnc2cc6cnc21.N15CCC7CC1.N17CCCC1=O.C56=O |
Nc1ccc2c(c1)OC(Cc1ccccc1)C(=O)N2CC(O)CO | 846427 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][C][Branch1][C][O][C][O] | Nc1ccc2c(c1)OC3C(=O)N2CC(O)CO.c14ccccc1.C34 |
CC(COc1ccc(F)cc1F)NC(=O)c1ccc2[nH]cnc2c1 | 1843869 | [C][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c17ccc2[nH]cnc2c1.c15ccc(F)cc1F.CC6C4.C37=O.O45.N36 |
CC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)c4ccco4)cc1c32 | 52331 | [C][C][=C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][Ring2][Ring1][#Branch1][=C][Ring1][=C][Ring2][Ring1][Ring1] | CC1=CC(C)(C)N2C(=O)C(=O)c3cc6cc1c32.c17ccco1.C57=O.O56 |
CCc1ccc(C(=O)C2CCCN2C(=O)c2ccccc2)cc1 | 714026 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c17ccc5cc1.C14CCCN13.c16ccccc1.C45=O.C36=O.CC7 |
CCOC(=O)C1CCN(C(=O)C(C)Sc2ccccn2)CC1 | 785000 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][P] | C17CCN4CC1.c18ccccn1.C4(=O)C6C.C37=O.CC5.O35.S68 |
CCCOc1ccc(C(=O)CN2CCc3ccccc3C2)cc1N | 796864 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][N] | N16CCc2ccccc2C1.c15ccc7cc1N.C7(=O)C6.CCC4.O45 |
O=C(NCc1cnn2cccnc12)c1csc(-c2cccs2)n1 | 1239318 | [O][=C][Branch1][S][N][C][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | c16cnn2cccnc12.c15csc7n1.c17cccs1.O=C35.N34.C46 |
Cc1[nH]ncc1C(=O)N(Cc1ccccc1)CC(O)c1ccco1 | 1270978 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1] | Cc1[nH]ncc15.c17ccccc1.c16ccco1.C4C6O.C25=O.N234.C37 |
CCc1onc(C)c1NC(=O)NCCNC(=O)OC(C)(C)C | 1327850 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c1%10onc(C)c19.C6(C)(C)C.C34=O.C7C8.C25=O.CC%10.N39.N47.N58.O26 |
O=C(NCc1ccnc(OCC2CC2)c1)c1c[nH]c2cccc(F)c12 | 1392316 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1] | c17c[nH]c2cccc(F)c12.c19ccnc5c1.O=C37.C18CC1.N36.C69.O45.C48 |
CCc1ccc2nc(NC(=O)CNC(=O)OC)sc2c1 | 662185 | [C][C][C][=C][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][S][C][Ring1][=C][=C][Ring2][Ring1][C] | c18ccc2nc7sc2c1.C4(=O)C6.C35=O.CC8.N47.N56.O3C |
COc1ccc(C(=O)CNC(=O)C2CCCCC2)cc1F | 710919 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][F] | c14ccc7cc1F.C16CCCCC1.C7(=O)C5.C36=O.CO4.N35 |
COC(=O)c1sc2ccc(OC)nc2c1Br | 1408800 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][C][=Ring1][O][Br] | c15sc2ccc4nc2c1Br.C35=O.CO3.O4C |
CCCCn1ncc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1C | 1330497 | [C][C][C][C][N][N][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][Ring2][Ring1][Ring2][C] | N14CCC(C(N)=O)c2ccccc21.n16ncc5c1C.CCCC6.C45=O |
CSc1cccc(NC(=O)c2ccc(CN3CCOCC3)cc2)c1 | 324267 | [C][S][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | c19cccc6c1.c17ccc8cc1.N15CCOCC1.C47=O.CS9.N46.C58 |
O=C(c1c[nH]c2ccccc12)N1CCc2c(nc[nH]c2=O)C1 | 1175445 | [O][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][=C][Branch1][Branch2][N][=C][NH1][C][Ring1][=Branch1][=O][C][Ring1][O] | N13CCc2c(nc[nH]c2=O)C1.c14c[nH]c2ccccc12.O=C34 |
COc1cc(SC)ccc1C(=O)N1CCN(c2ccccn2)CC1 | 357107 | [C][O][C][=C][C][Branch1][Ring1][S][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c14cc7ccc16.N13CCN5CC1.c15ccccn1.C36=O.CO4.S7C |
CCOC(=O)c1[nH]c2ccc(C)cc2c1-c1coc(N)n1 | 1852544 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][=C][O][C][Branch1][C][N][=N][Ring1][=Branch1] | c15[nH]c2ccc(C)cc2c16.c16coc(N)n1.C35=O.CC4.O34 |
COCC1CCCC1NC(=O)Nc1cccc(F)c1F | 1471157 | [C][O][C][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c15cccc(F)c1F.C17CCCC16.C23=O.CO4.C47.N26.N35 |
CCN(Cc1ccccc1)C(=O)CCc1ccccc1N | 325920 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | c16ccccc1N.c15ccccc1.C2(=O)CC6.N234.CC3.C45 |
Cc1c(C(=O)N(C)CCc2ccc(F)cc2)cnn1C | 769147 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][C][C] | Cc1c5cnn1C.c16ccc(F)cc1.C35=O.N34C.C4C6 |
COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccccc1 | 268790 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc7ccc15.c16ccccc1.C3C2=O.C7(C)=O.CO4.O35.N26 |
Cc1n[nH]cc1NC(=O)c1ccc(-c2cnco2)cc1 | 695265 | [C][C][=N][NH1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O] | c15ccc6cc1.Cc1n[nH]cc14.c16cnco1.C35=O.N34 |
CNC(=O)NCC(=O)Nc1ccc(Cl)cc1C(=O)NC | 1375371 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C] | c17ccc(Cl)cc18.C6C4=O.C23=O.C58=O.CN2.N36.N47.N5C |
O=C(CSc1nncs1)NCCCN1CCCCCC1=O | 643092 | [O][=C][Branch1][#Branch2][C][S][C][=N][N][=C][S][Ring1][Branch1][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O] | N15CCCCCC1=O.c16nncs1.O=C2C4.C3CC5.S46.N23 |
O=S(=O)(c1ccccc1Cl)N1CCN(Cc2ccco2)CC1 | 265994 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N] | O=S4(=O)c1ccccc1Cl.N14CCN3CC1.c15ccco1.C35 |
N#Cc1ccc(S(=O)(=O)N(Cc2noc(C3CC3)n2)C2CC2)cc1 | 907150 | [N][#C][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][S][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1] | N#Cc1ccc(S5(=O)=O)cc1.c17noc8n1.N456.C18CC1.C16CC1.C47 |
O=C(CSc1nnc(-c2ccccc2F)o1)Nc1nccs1 | 28769 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N][N][C][=N][C][=C][S][Ring1][Branch1] | c17ccccc1F.c16nnc7o1.c15nccs1.O=C3C4.S46.N35 |
Cc1cccc(C)c1OCC(=O)N1CCN(C(=O)c2ccco2)CC1 | 419083 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | Cc1cccc(C)c16.N13CCN4CC1.c17ccco1.C5C3=O.C47=O.O56 |
Cc1ccc(F)cc1NC(=O)Cn1nc(C)c2ccccc2c1=O | 936504 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | n15nc(C)c2ccccc2c1=O.Cc1ccc(F)cc14.C3(=O)C5.N34 |
CN(Cc1ccc2c(c1)OCO2)C(=O)c1nccnc1N | 1608211 | [C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N] | c16ccc2c(c1)OCO2.c15nccnc1N.CN34.C35=O.C46 |
COCC1CCCN(C(=O)c2ccc3[nH]cnc3c2)C1 | 776390 | [C][O][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring1][P] | c16ccc2[nH]cnc2c1.C17CCCN4C1.C46=O.CO5.C57 |
CC(C)=CCN1C(=O)C2CCC1CN(c1ncncc1C(C)C)C2 | 1410449 | [C][C][Branch1][C][C][=C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][N][Branch1][=C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring1][S] | N15C(=O)C2CCC1CN3C2.c13ncncc16.CC=4C.C=4C5.C6(C)C |
COC(=O)c1sccc1NC(=O)c1cc(C)no1 | 459412 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1] | c15sccc14.c16cc(C)no1.C25=O.C36=O.CO2.N34 |
Cc1cc(C(=O)Nc2cnccc2-c2cccc(F)c2)no1 | 1338994 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][Branch1] | c14cnccc16.c16cccc(F)c1.Cc1cc5no1.C35=O.N34 |
CNC(=O)CNc1ccc(Br)cc1C | 276036 | [C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C] | c14ccc(Br)cc1C.C2(=O)C3.CN2.N34 |
CN(C)c1ccc(NC(=O)CCCNC(=O)c2ccc(F)cc2)cn1 | 754417 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][=Branch1] | c16ccc7cn1.c18ccc(F)cc1.C3(=O)CCC5.CN6C.C48=O.N37.N45 |
Cc1cc(=O)[nH]c(NC2CCN(C(=O)OC(C)(C)C)C2)n1 | 1054483 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Branch2][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][=N][Ring2][Ring1][Ring2] | Cc1cc(=O)[nH]c6n1.C17CCN4C1.C5(C)(C)C.C34=O.N67.O35 |
CN(CC(=O)Oc1ccc(F)cc1)S(=O)(=O)c1cccnc1 | 1085724 | [C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | S5(=O)(=O)c1cccnc1.c13ccc(F)cc1.C4C2=O.CN45.O23 |
CCCNC(=O)CCCC(=O)Nc1ccccc1Cl | 1079120 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | C2(=O)CCCC3=O.c15ccccc1Cl.CCC4.N24.N35 |
CCC(CO)NC(=O)Nc1ccc(C(=O)NC(C)C)cc1 | 1153558 | [C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N] | c17ccc8cc1.CCC5CO.C23=O.C48=O.C6(C)C.N25.N37.N46 |
Cc1ccc(CN2CCCC3(CCCN3S(C)(=O)=O)C2)s1 | 1495069 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][C][C][Branch1][#C][C][C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=C][S][Ring2][Ring1][Ring2] | N14CCCC2(CCCN25)C1.Cc1ccc6s1.S5(C)(=O)=O.C46 |
FC(F)(F)c1ccccc1NCC1CCOCC1 | 730224 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][O][C][C][Ring1][=Branch1] | c15ccccc13.C14CCOCC1.FC5(F)F.N23.C24 |
CCCCS(=O)(=O)N1CCN(c2cc(NCC)nc(C)n2)CC1 | 878580 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=C][C][Branch1][Ring2][N][C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch2][C][C][Ring1][S] | c15cc6nc(C)n1.CCCCS4(=O)=O.N14CCN5CC1.N36.C3C |
O=C(Nc1cccc(Cl)c1-n1cccn1)NC1CC1 | 634740 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][Ring1][Ring1] | c14cccc(Cl)c16.n16cccn1.O=C23.C15CC1.N24.N35 |
CSc1nccn1-c1ccc(C(=O)NCCCO)cc1 | 1564412 | [C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Ring1][=N] | c15ccc4cc1.c16nccn15.C3CCO.C24=O.CS6.N23 |
CSc1nsc(NC(=O)N(C)Cc2ccoc2C)n1 | 1334779 | [C][S][C][=N][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][C][=N][Ring1][P] | c18nsc6n1.c17ccoc1C.C34=O.N45C.CS8.N36.C57 |
COc1nc2c(cc1C(=O)NCc1ccccn1)CCC2 | 1404626 | [C][O][C][=N][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][P] | c14nc2c(cc16)CCC2.c17ccccn1.C36=O.CO4.N35.C57 |
Cc1ccc(S(=O)(=O)CC(=O)NC2CCCCNC2=O)cc1 | 602316 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S(=O)(=O)CC3=O)cc1.C14CCCCNC1=O.N34 |
COC(=O)Nc1ccc(OC(=O)c2sccc2C)cc1 | 658430 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][=C][Ring1][#C] | c17ccc6cc1.c18sccc1C.C35=O.C48=O.CO3.N57.O46 |
O=C(CCCC(O)c1ccc(F)cc1)N1CCOCC1 | 708672 | [O][=C][Branch2][Ring1][Ring1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | O=C2CCCC3O.c13ccc(F)cc1.N12CCOCC1 |
Cc1cc2nc(C3CC3)n(CCCC#N)c2cc1C | 793291 | [C][C][=C][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch1][C][C][C][C][#N][C][=Ring1][=N][C][=C][Ring1][P][C] | Cc1cc2nc5n4c2cc1C.C4CCC#N.C15CC1 |
COc1ccccc1C#CCNC(=O)Cc1cccs1 | 1522089 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1] | c13ccccc1C#CC4.c15cccs1.C2(=O)C5.CO3.N24 |
N#Cc1cccc(S(=O)(=O)NCC2(c3ccccc3)CCC2)c1 | 440465 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | N#Cc1cccc(S5(=O)=O)c1.c17ccccc1.C167CCC1.N45.C46 |
Cc1cc(C(C)C(=O)N2CCC(N(C)c3cccnn3)CC2)c(C)o1 | 950085 | [C][C][=C][C][Branch2][Ring1][#C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][Branch1][C][C][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=C][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] | Cc1cc7c(C)o1.N14CCC6CC1.c15cccnn1.C7(C)C4=O.N56C |
CC(C)N(CC(N)=O)C(=O)COc1ccc(F)cc1 | 798839 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.C6C(N)=O.C2(=O)C3.CC5C.N256.O34 |
CCOc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1 | 1870411 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c18n[nH]c(=O)c2ccccc12.c16cccc7c1.C48=O.CC5.O56.N47 |
Cc1cccnc1NC(=O)c1ccc(N(C)C)c(F)c1 | 689453 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][#Branch2] | c15ccc4c(F)c1.Cc1cccnc13.C25=O.N4(C)C.N23 |
COCCOc1ccc(CNC(=O)c2c[nH]c3cccc(F)c23)cc1 | 1382670 | [C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c19c[nH]c2cccc(F)c12.c17ccc%10cc1.C5C6.C49=O.CO5.O67.C8%10.N48 |
Cc1cc(C(=O)N2CCN(C)CC2)c2c(C)nn(C)c2n1 | 1809836 | [C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc4c2c(C)nn(C)c2n1.N13CCN(C)CC1.C34=O |
COc1cccc(CNC(=O)c2ccc(F)cc2)c1OC | 989410 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][P][O][C] | c14cccc8c15.c17ccc(F)cc1.C37=O.CO4.C68.N36.O5C |
O=C(NC1CCc2c(O)cccc21)c1ccc2c(c1)OCO2 | 1883934 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | N3C1CCc2c(O)cccc21.c14ccc2c(c1)OCO2.O=C34 |
Cc1ccc2ncc(C(=O)NC3C4Cc5ccccc5C43)n2c1 | 1397299 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][Ring1][#Branch2][N][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccc2ncc8n2c1.C17C2Cc3ccccc3C12.C68=O.N67 |
O=C(CSc1nnc2nnc3ccccc3n12)N1CCOCC1 | 1585597 | [O][=C][Branch2][Ring1][=Branch1][C][S][C][=N][N][=C][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c16nnc2nnc3ccccc3n12.N14CCOCC1.O=C4C5.S56 |
CCC(C)C(NC(N)=O)C(=O)Nc1ccc(F)c(NC(C)=O)c1 | 574240 | [C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O] | CCC(C)C5C3=O.c16ccc(F)c7c1.C2(N)=O.C4(C)=O.N25.N36.N47 |
Cc1nn(C)cc1C(=O)NCCc1c[nH]c2ccccc12 | 1609055 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16c[nH]c2ccccc12.Cc1nn(C)cc15.C35=O.C4C6.N34 |
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