SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cn1c(CCCNC(=O)c2ccccn2)nc2ccccc21 | 521282 | [C][N][C][Branch1][P][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c6nc2ccccc21.c15ccccn1.C6CC4.C35=O.N34 |
CCOc1cc(C#N)ccc1OCc1ccccn1 | 325049 | [C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14cc(C#N)ccc15.c16ccccn1.CC2.O24.O35.C36 |
COC(=O)c1cc(-c2ccc3[nH]c(=O)oc3c2)[nH]c1N | 1084676 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][P][C][=C][C][=C][NH1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][NH1][C][=Ring1][#C][N] | c16ccc2[nH]c(=O)oc2c1.c15cc6[nH]c1N.C45=O.CO4 |
Cc1csc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)n1 | 194875 | [C][C][=C][S][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2][=N][Ring2][Ring1][Branch1] | c16cc(Cl)c2c(c1)OCCCO2.Cc1csc5n1.C4(=O)C6.N45 |
COc1ccc(F)cc1NC(=O)c1ccnc(OC2CCC2)c1 | 1448006 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c16ccc(F)cc17.c18ccnc4c1.C15CCC1.C38=O.CO6.N37.O45 |
CC(C#N)CNC(=O)c1ccc(Br)cc1Cl | 745221 | [C][C][Branch1][Ring1][C][#N][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl] | c14ccc(Br)cc1Cl.CC(C#N)C3.C24=O.N23 |
CN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1 | 331312 | [C][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Ring2] | n15cnc2ccccc2c1=O.CN1CCN4CC1.C4(=O)C5 |
Nc1cc(F)c(NCCS(N)(=O)=O)c(F)c1 | 502409 | [N][C][=C][C][Branch1][C][F][=C][Branch1][N][N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][#C] | Nc1cc(F)c3c(F)c1.C2CS(N)(=O)=O.N23 |
Cc1cc(C(=O)Nc2ccc(Sc3ncccn3)cc2C)on1 | 1848393 | [C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][C][O][N][=Ring2][Ring1][=Branch1] | c15ccc8cc1C.Cc1cc6on1.c17ncccn1.C46=O.N45.S78 |
COC(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1 | 160620 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c18ccc6cc1.c17ccc9cc1.C5C4=O.C38=O.C9C#N.CO3.O56.N47 |
COc1ccc(C(=O)N2CCCC(C(=O)Nc3ccccc3)C2)cn1 | 296419 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1] | c16ccc9cn1.N14CCCC8C1.c17ccccc1.C49=O.C58=O.CO6.N57 |
O=C(Nc1cccc(-n2cnnn2)c1)c1ccc(Br)cc1 | 131318 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14cccc6c1.c15ccc(Br)cc1.n16cnnn1.O=C35.N34 |
CC(C)n1nccc1NC(=O)c1cccc(F)c1F | 745532 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | c14cccc(F)c1F.n15nccc13.CC5C.C24=O.N23 |
O=C(NCC1(c2c(F)cccc2F)CC1)c1n[nH]c(=O)[nH]1 | 1743466 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][O][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | c17c(F)cccc1F.c15n[nH]c(=O)[nH]1.C167CC1.O=C35.N34.C46 |
CC(C)COC1CCN(C(=O)c2ccn(C)c(=O)c2)CC1 | 1844163 | [C][C][Branch1][C][C][C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][Ring1][S] | c16ccn(C)c(=O)c1.C15CCN3CC1.CC(C)C4.C36=O.O45 |
CCN(Cc1noc(CC(C)C)n1)C(=O)c1ccn2nnnc2c1 | 1568311 | [C][C][N][Branch1][P][C][C][=N][O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][N][N][=N][N][=C][Ring1][Branch1][C][=Ring1][=Branch2] | c16ccn2nnnc2c1.c17noc8n1.C8C(C)C.N345.C36=O.CC4.C57 |
CCCCC(=O)NCCc1nc(C(C)C)cs1 | 1680607 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][S][Ring1][Branch2] | CCCCC2=O.c14nc5cs1.C3C4.C5(C)C.N23 |
Cn1nc(COCC2CC2)c2c1CN(C(=O)c1ccnnc1)CC2 | 1518985 | [C][N][N][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][O][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][C][Ring1][=C] | Cn1nc7c2c1CN3CC2.c16ccnnc1.C18CC1.C36=O.C47.O45.C58 |
O=C(NCCCn1cnc2ccccc21)NCc1ccc(F)cc1 | 744110 | [O][=C][Branch2][Ring1][C][N][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n17cnc2ccccc21.c18ccc(F)cc1.C5CC7.O=C34.N35.N46.C68 |
Cn1cc(C(=O)NCC2(C(N)=O)CCOCC2)c(C(F)(F)F)n1 | 743767 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][O][C][C][Ring1][=Branch2][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][=Branch1] | Cn1cc6c7n1.C158CCOCC1.C7(F)(F)F.C36=O.C5(N)=O.N34.C48 |
O=C(Nc1ccccc1)C1CCN(c2ncccn2)CC1 | 1778642 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | C16CCN4CC1.c15ccccc1.c14ncccn1.O=C36.N35 |
Cc1cc(CNC(=O)Cn2cc(N)ccc2=O)no1 | 830719 | [C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][N][C][=C][C][Ring1][#Branch1][=O][=N][O][Ring2][Ring1][C] | n15cc(N)ccc1=O.Cc1cc6no1.C3(=O)C5.C46.N34 |
CCCCOC(C)C(=O)N(C)c1ccc(Cl)cn1 | 1708463 | [C][C][C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c15ccc(Cl)cn1.C4(C)C2=O.CCCC3.N25C.O34 |
CCc1nc(CC(=O)Nc2nnc(C)s2)cs1 | 663454 | [C][C][C][=N][C][Branch1][P][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][S][Ring1][#C] | c15nc6cs1.c14nnc(C)s1.C6C3=O.CC5.N34 |
CSc1ccc(OC(C)C(=O)N2CCCC(C)C2)cc1 | 1875054 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c16ccc5cc1.N13CCCC(C)C1.C4(C)C3=O.CS6.O45 |
CCOC(=O)c1cncc(C#Cc2ccccc2)c1 | 10926 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C] | c15cncc(C#Cc2ccccc2)c1.C35=O.CC4.O34 |
CC(C)c1nc(NC(=O)CCn2ncc(=O)c3ccccc32)n(C)n1 | 948340 | [C][C][Branch1][C][C][C][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1] | n16ncc(=O)c2ccccc21.c17nc5n(C)n1.C4(=O)CC6.CC7C.N45 |
COc1cc(Cl)ccc1C(=O)Nc1c[nH]c(=O)[nH]c1=O | 341040 | [C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c13cc(Cl)ccc15.c14c[nH]c(=O)[nH]c1=O.C25=O.CO3.N24 |
CC(O)CN1CCN(S(=O)(=O)c2cccs2)CC1 | 710474 | [C][C][Branch1][C][O][C][N][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C] | S4(=O)(=O)c1cccs1.N13CCN4CC1.CC(O)C3 |
C=C(C)Cn1c(=O)c2ccccc2c2cc(N)ccc21 | 1086978 | [C][=C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][S] | n13c(=O)c2ccccc2c2cc(N)ccc21.C=C(C)C3 |
CN(C)C(=O)C1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1 | 586488 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | C15CCN4CC1.c16cccc7c1.C4(=O)C6.C7(F)(F)F.CN3C.C35=O |
Cc1cc2c(NC3CC3)nc(-c3cccnc3)nc2s1 | 1014987 | [C][C][=C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][S][S][Ring2][Ring1][Ring1] | Cc1cc2c4nc6nc2s1.c16cccnc1.C15CC1.N45 |
Cc1cccc(C)c1Nc1ncnc2c1nnn2C | 110376 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C] | c13ncnc2c1nnn2C.Cc1cccc(C)c14.N34 |
CCCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 | 235741 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] | c15ccc(S4(=O)=O)cc1.CCC3.C25=O.N4(C)C.N23 |
COc1c(C)cnc(CNC(=O)NCCSc2ccccc2)c1C | 726382 | [C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][C] | c15c(C)cnc9c1C.c1%10ccccc1.C34=O.C7C8.CO5.C69.N36.N47.S8%10 |
O=C(CNc1ccccc1Br)N1CCCCCC1 | 819581 | [O][=C][Branch1][N][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][C][C][C][Ring1][#Branch1] | c14ccccc1Br.N12CCCCCC1.O=C2C3.N34 |
CC(=O)Nc1ccc(O)c(C(=O)NC2(C)Cc3ccccc3C2)c1 | 1433525 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | C16(C)Cc2ccccc2C1.c17ccc(O)c8c1.CC4=O.C58=O.N47.N56 |
Cc1ccc(-c2nnc(SC3CC(C)OC3=O)o2)cc1C | 829061 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][S][C][C][C][Branch1][C][C][O][C][Ring1][=Branch1][=O][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc6cc1C.C15CC(C)OC1=O.c16nnc4o1.S45 |
Cc1ccccc1CCc1nnc2ccc(N)cn12 | 736659 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=N][N][=C][C][=C][C][Branch1][C][N][=C][N][Ring1][#Branch2][Ring1][#Branch1] | c13nnc2ccc(N)cn12.Cc1ccccc14.C4C3 |
CCn1nccc1CN(C)C(=O)c1cccc(Oc2ccccc2)c1 | 398513 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N] | c17cccc4c1.n18nccc19.c15ccccc1.N36C.C37=O.CC8.C69.O45 |
Cc1cccc(C)c1NC(=O)C(C)n1nc(-n2cccn2)ccc1=O | 1866615 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][Ring1][O][=O] | Cc1cccc(C)c14.n15nc6ccc1=O.C3(=O)C5C.n16cccn1.N34 |
Cc1cnc2c(c1)N(S(=O)(=O)c1ccc(C#N)cc1F)CCO2 | 1383269 | [C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][C][O][Ring2][Ring1][Ring1] | S3(=O)(=O)c1ccc(C#N)cc1F.Cc1cnc2c(c1)N3CCO2 |
Cn1nc(C(=O)N2CCc3ccccc3C2)c(=O)c2ccccc21 | 544619 | [C][N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | Cn1nc5c(=O)c2ccccc21.N14CCc2ccccc2C1.C45=O |
CCS(=O)(=O)N1CCC(C(=O)NCCCC(N)=O)CC1 | 578763 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][N][=O][C][C][Ring1][#C] | N14CCC5CC1.C3CCC(N)=O.CCS4(=O)=O.C25=O.N23 |
COC(=O)c1ccc(C(=O)Nc2cc(OC)ccc2F)s1 | 1304832 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][F][S][Ring1][P] | c16cc5ccc1F.c17ccc8s1.C37=O.C48=O.CO3.N46.O5C |
CN(C)C(=O)N1CCCC2(CC(Nc3ncccn3)CO2)C1 | 1491267 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][C][C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][O][Ring1][N][C][Ring1][P] | N15CCCC2(CC7CO2)C1.c16ncccn1.CN4C.C45=O.N67 |
CC(CCCO)NC(=O)N1CCCN(c2ncccc2C#N)CC1 | 1730619 | [C][C][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][#C] | N14CCCN6CC1.c16ncccc1C#N.CC5CCCO.C34=O.N35 |
Cc1ccc(-c2cnnc(N)c2C(=O)NC(C)C)c(C)c1 | 1885290 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][N][=N][C][Branch1][C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc6c(C)c1.c16cnnc(N)c15.C35=O.C4(C)C.N34 |
CN(Cc1nnc2n1CCCCC2)c1cnc2ccccc2n1 | 604369 | [C][N][Branch1][S][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c15nnc2n1CCCCC2.c14cnc2ccccc2n1.CN34.C35 |
COc1ccc(Cl)c2c1c(CC(N)=O)cn2C | 1583981 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][N][Ring1][=Branch2][C] | c13ccc(Cl)c2c1c4cn2C.C4C(N)=O.CO3 |
CCn1cnnc1CNC(=O)c1cc(C2CC2)on1 | 826479 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] | n16cnnc17.c15cc8on1.C35=O.C18CC1.CC6.C47.N34 |
CCCN(CC1CC1)C(=O)c1ccc2c(c1)nnn2CC | 564056 | [C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C] | c16ccc2c(c1)nnn27.CCC4.N345.C18CC1.C36=O.C58.C7C |
Cc1nc(C(=O)NC(C)(C)Cc2ccccc2Cl)cs1 | 1194485 | [C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][S][Ring2][Ring1][Ring1] | c16ccccc1Cl.Cc1nc5cs1.C4(C)(C)C6.C35=O.N34 |
COc1ccc(C(NC(=O)NCc2cnn(C)c2)C(C)C)cc1 | 750695 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.c19cnn(C)c1.C68C(C)C.C34=O.CO5.N36.N47.C79 |
Cc1nnc(SCC(=O)Nc2ccccc2F)n1-n1cccc1 | 93244 | [C][C][=N][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][P][N][C][=C][C][=C][Ring1][Branch1] | Cc1nnc6n1-n1cccc1.c15ccccc1F.C4C3=O.S46.N35 |
COc1ccc(NC(C)=O)cc1NC(=O)c1n[nH]c2ccc(C)cc12 | 1558442 | [C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c18n[nH]c2ccc(C)cc12.c15ccc6cc17.C3(C)=O.C48=O.CO5.N36.N47 |
CCCCS(=O)(=O)NCCn1ncc2c1c(C)nn2C | 781554 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | n15ncc2c1c(C)nn2C.CCCCS4(=O)=O.C3C5.N34 |
COc1ccc(COC(=O)c2cccn2C)cc1OC | 923994 | [C][O][C][=C][C][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][Ring1][S][O][C] | c15ccc8cc16.c17cccn1C.C37=O.CO5.C48.O34.O6C |
Cc1nn(-c2ccccc2F)c2c1C(=O)CC(C)(C)C2 | 292604 | [C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] | Cc1nn3c2c1C(=O)CC(C)(C)C2.c13ccccc1F |
CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1 | 1795495 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N14CCN6CC1.c17ccccc1.CC5(C)C.C34=O.O35.C67 |
NC(=O)COc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 | 403694 | [N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c16ccc8cc1.c17ccc(Cl)cc1.NC(=O)C4.C3(=O)C5.O46.N38.O57 |
Cc1ccc(S(=O)(=O)NCc2c(C)nc3sc(C)nn23)cc1 | 871044 | [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][N][=C][S][C][Branch1][C][C][=N][N][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S5(=O)=O)cc1.c16c(C)nc2sc(C)nn12.N45.C46 |
CN1CCc2c(c(-c3ccncc3)nn2Cc2ccccc2C#N)C1 | 1899311 | [C][N][C][C][C][=C][Branch2][Ring1][O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring2][Ring1][Branch2] | CN1CCc2c(c6nn24)C1.c15ccccc1C#N.c16ccncc1.C45 |
COc1cc(C(C)=O)ccc1OCc1ccccn1 | 306615 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13cc5ccc14.c16ccccn1.C5(C)=O.CO3.O24.C26 |
CCN1CC(C(=O)NCc2ccc(OC)cc2OC)CC1=O | 618537 | [C][C][N][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][C][Ring2][Ring1][Ring1][=O] | c19ccc4cc15.N18CC7CC1=O.C37=O.CC8.N36.C69.O4C.O5C |
Cn1c(NC(=O)NC2CCCCC2)nc2ccccc21 | 395741 | [C][N][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1c5nc2ccccc21.C16CCCCC1.C34=O.N35.N46 |
O=C(CCc1cscn1)OC(c1cccc(F)c1)c1ccccn1 | 1718221 | [O][=C][Branch1][#Branch2][C][C][C][=C][S][C][=N][Ring1][Branch1][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16cccc(F)c1.c15ccccn1.O=C2CC4.c14cscn1.C356.O23 |
CN(C)c1ncccc1C(=O)Nc1ccc(Cl)c(Cl)c1 | 418799 | [C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(Cl)c(Cl)c1.c13ncccc15.CN3C.C25=O.N24 |
COc1ccc(-c2cc(C(C)(C)O)c(=O)n(C)n2)c(OC)c1 | 1722638 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16cc5c(=O)n(C)n1.c13ccc6c4c1.C5(C)(C)O.CO3.O4C |
COC(=O)c1ccc(Cl)c(-c2cc(=O)cc[nH]2)c1 | 878008 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][N][C][=C][C][=Branch1][C][=O][C][=C][NH1][Ring1][#Branch1][=C][Ring1][=C] | c14ccc(Cl)c5c1.c15cc(=O)cc[nH]1.C34=O.CO3 |
COc1cccc2c1CCCCN2C(=O)C1CC2CCC1O2 | 1464017 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1] | c14cccc2c1CCCCN23.C15CC2CCC1O2.C35=O.CO4 |
Cc1nnc2n1CCN(C(=O)Cn1c(C3CC3)nc3ccccc31)C2 | 939713 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][Ring2][Ring1][Branch1] | Cc1nnc2n1CCN4C2.n15c6nc2ccccc21.C4(=O)C5.C16CC1 |
CCc1ccc(NC(=O)CNC(=O)C2CC2)c(C(=O)OC)c1 | 1078550 | [C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2] | c1%10ccc7c9c1.C4(=O)C6.C58=O.C18CC1.C39=O.CC%10.N47.N56.O3C |
COC(=O)C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1 | 1709217 | [C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c14ccc(S(=O)(=O)C2CCCC2)cc1.C3(=O)C4O.CO3 |
N#Cc1c(F)cccc1NCCNC(=O)c1ncoc1-c1ccco1 | 996513 | [N][#C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | N#Cc1c5cccc1F.c16ncoc17.c17ccco1.C3C4.C26=O.N35.N24 |
CCCCN(C(=O)C1CCN(C(C)=O)CC1)c1ccccc1 | 1716267 | [C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16CCN3CC1.c15ccccc1.CCCC4.N245.C26=O.C3(C)=O |
Cc1nnc(SCC(=O)c2ccc(C#N)cc2)o1 | 724185 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][Ring1][P] | c14ccc(C#N)cc1.Cc1nnc5o1.C3C4=O.S35 |
CC(C)(Cc1cccc(Cl)c1)C(=O)NCc1n[nH]c(=O)[nH]1 | 1281791 | [C][C][Branch1][C][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | CC(C)(C5)C2=O.c15cccc(Cl)c1.c14n[nH]c(=O)[nH]1.N23.C34 |
CC(NC(N)=O)C(=O)NCC1CCC(C)(C)CC1 | 1358080 | [C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2] | C16CCC(C)(C)CC1.CC4C3=O.C2(N)=O.N24.N35.C56 |
CCOc1ccc(CCC(=O)NC2CCN(C(=O)OC)CC2)cc1 | 784733 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c17ccc9cc1.C18CCN5CC1.C9CC4=O.C35=O.CC6.O67.N48.O3C |
COC(=O)CNC(=O)NCCc1cc(Cl)cc(Cl)c1 | 1659827 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c17cc(Cl)cc(Cl)c1.C2(=O)C5.C34=O.C6C7.CO2.N35.N46 |
CCCN(Cc1ccccc1)C(=O)c1ccc(NC(N)=O)cc1 | 926171 | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] | c17ccc6cc1.c18ccccc1.CCC4.N245.C27=O.C3(N)=O.C58.N36 |
O=C(NCCn1nc(C(F)(F)F)c2c1CCCC2)c1cccs1 | 1502610 | [O][=C][Branch2][Ring1][O][N][C][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | n16nc7c2c1CCCC2.c15cccs1.C7(F)(F)F.O=C35.C4C6.N34 |
CCOc1ccc(NC(=O)COc2ccc(NC(C)=O)cc2)cc1 | 1588116 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c17ccc9cc1.c18ccc%10cc1.C3(=O)C6.C4(C)=O.CC5.O57.N39.O68.N4%10 |
C=CCN(C1CCCC1)S(=O)(=O)c1cn[nH]c1C | 495072 | [C][=C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C] | S3(=O)(=O)c1cn[nH]c1C.C14CCCC1.C=CC2.N234 |
O=C(Cc1ccon1)NC(C(=O)N1CCCCC1)c1ccccc1 | 1458076 | [O][=C][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCCCC1.c16ccccc1.c15ccon1.C46C3=O.O=C2C5.N24 |
COC(=O)c1cccc2c3c(cnc12)C(=O)NCCN3 | 743671 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=Branch1][Branch2][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Ring1][O] | c15cccc2c3c(cnc12)C(=O)NCCN3.C45=O.CO4 |
COCCNC(=O)CCc1c(C)nn(-c2ccccc2)c1C | 396751 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C] | c16c(C)nn7c1C.c17ccccc1.C3(=O)CC6.C4C5.CO4.N35 |
COC(=O)CCSc1nc(-c2cc(Cl)ccc2OC)n[nH]1 | 1606716 | [C][O][C][=Branch1][C][=O][C][C][S][C][=N][C][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=N][NH1][Ring1][=C] | c17cc(Cl)ccc14.c16nc7n[nH]1.C3(=O)CC5.CO3.S56.O4C |
CCN(Cc1cnn(C)c1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O | 1675938 | [C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=Branch2][=O] | S4(=O)(=O)c1cn(C)c(=O)n(C)c1=O.c15cnn(C)c1.N234.CC2.C35 |
CCc1cccc(CC)c1NC(=O)Cn1cnc(C(=O)OC)n1 | 1122438 | [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2] | c17cccc8c14.n16cnc5n1.C3(=O)C6.C25=O.CC7.C8C.N34.O2C |
CCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1F | 289976 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][F] | c16cc(S5(=O)=O)ccc1F.N15CCCCC1.CCC4.C36=O.N34 |
CC1CC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2S1 | 1776297 | [C][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][=Branch1] | CC1CC(=O)N(CC3=O)c2ccccc2S1.C14CCCCC1.N34 |
O=C(Nc1nnc(-c2cccs2)s1)C1CCCO1 | 41046 | [O][=C][Branch2][Ring1][C][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#Branch2][C][C][C][C][O][Ring1][Branch1] | c14nnc6s1.c16cccs1.C15CCCO1.O=C35.N34 |
COc1ccc(C(=O)C(C)Oc2ccccc2N)c(OC)c1 | 1642745 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c14ccc7c6c1.c15ccccc1N.C7(=O)C3C.CO4.O35.O6C |
CNS(=O)(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1 | 1761773 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][C][Ring1][=N][=C][Ring1][P] | S5(=O)(=O)c1ccc2nc6sc2c1.c17ccco1.C47=O.CN5.N46 |
OCC1CCN(c2ccc(C(F)(F)F)cc2)CC1 | 745497 | [O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][S] | C14CCN3CC1.c13ccc5cc1.C5(F)(F)F.OC4 |
O=C(c1ccc(-c2cccc(-c3cc[nH]n3)c2)o1)N1CCCCC1 | 300620 | [O][=C][Branch2][Ring1][N][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][=C][Ring1][O][O][Ring1][S][N][C][C][C][C][C][Ring1][=Branch1] | c16cccc7c1.c15ccc6o1.N14CCCCC1.c17cc[nH]n1.O=C45 |
CC(=O)Nc1ccc(O)c(C(=O)NCCC(C)C)c1 | 663314 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][=C][Ring1][#C] | c15ccc(O)c6c1.C4CC(C)C.CC2=O.C36=O.N25.N34 |
COc1ccccc1OCC#CCNC(=O)CC(C)C | 1393325 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][#C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C] | c14ccccc15.C2(=O)CC(C)C.C3C#CC6.CO4.O35.N26 |
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