SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC1CCN(c2cc(NC(=O)Nc3ccccc3)ncn2)CC1 | 1149006 | [C][C][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][S][C][C][Ring2][Ring1][=Branch1] | CC1CCN6CC1.c16cc7ncn1.c18ccccc1.C45=O.N47.N58 |
Cc1cc(C)n(C(C)CNC(=O)c2ccc3c(c2)ncn3CCO)n1 | 1572244 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=N][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][O][N][=Ring2][Ring1][Branch2] | c16ccc2c(c1)ncn28.Cc1cc(C)n7n1.C7(C)C5.C46=O.C8CO.N45 |
C=C(C)COC(=O)Cc1csc(NC(=O)C(C)C)n1 | 1566446 | [C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][Ring1][O] | c16csc5n1.C3(=O)C(C)C.C=C(C)C4.C2(=O)C6.O24.N35 |
CCCC1CCCN(C(=O)c2ccc3[nH]nnc3c2)CC1 | 1849406 | [C][C][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | c15ccc2[nH]nnc2c1.C16CCCN4CC1.CCC6.C45=O |
COCCOc1cccc(C(=O)Nc2cnn(C(C)C)c2)c1 | 901937 | [C][O][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][=C][Ring1][P] | c16cccc8c1.c17cnn9c1.C4C5.C38=O.C9(C)C.CO4.O56.N37 |
CS(=O)(=O)Nc1ccc(CNC(=O)c2csnn2)cc1 | 680135 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][#C] | c16ccc8cc1.c17csnn1.CS5(=O)=O.C37=O.N56.C48.N34 |
CCN(C)C(=O)CCSc1ncnc2sc(C)cc12 | 1383699 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][S][C][=N][C][=N][C][S][C][Branch1][C][C][=C][C][Ring1][#Branch2][=Ring1][=Branch1] | c16ncnc2sc(C)cc12.C3(=O)CC5.N34C.CC4.S56 |
CCCCC(CC)CNC(=O)c1cn2cccnc2n1 | 633153 | [C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c15cn2cccnc2n1.CCCCC(C4)CC.C35=O.N34 |
CN(Cc1cccnc1)C(=O)CNC(=O)C(C)(C)C | 1656931 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | c16cccnc1.C3(=O)C(C)(C)C.C2(=O)C5.CN24.C46.N35 |
CC(OC(=O)CSc1ncn[nH]1)c1ccc(F)c(Cl)c1 | 1659023 | [C][C][Branch1][#C][O][C][=Branch1][C][=O][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.c16ncn[nH]1.C2(=O)C4.CC35.O23.S46 |
CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccnc1 | 8491 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17ccccc16.c18cccnc1.CCC4.N245.C5CC.C27=O.C38=O.N36 |
CC(C)(CNC(=O)CCn1cncn1)c1ccc(Cl)c(Cl)c1 | 1664796 | [C][C][Branch1][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(Cl)c(Cl)c1.CC5(C)C3.C2(=O)CC4.n14cncn1.N23 |
CC(C)C(NC(=O)C(O)c1ccccc1)c1nccn1C | 1482048 | [C][C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C] | c15ccccc1.c14nccn1C.CC(C)C34.C2(=O)C5O.N23 |
CCN(Cc1ccccn1)C(=O)c1ccnc(OC2CCC2)c1 | 1377543 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | c18ccnc4c1.c19ccccn1.C15CCC1.N367.C38=O.CC6.C79.O45 |
COc1cc2nc(C3CC3)n(C(C)(C)CO)c2cc1OC | 1102008 | [C][O][C][=C][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][O][C][=Ring1][=N][C][=C][Ring1][P][O][C] | c14cc2nc7n6c2cc15.C6(C)(C)CO.C17CC1.CO4.O5C |
Cc1nnc(NC(=O)C2CCCN(C(=O)N(C)C)C2)s1 | 640462 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O][S][Ring2][Ring1][Ring1] | C17CCCN4C1.Cc1nnc6s1.C37=O.C45=O.N5(C)C.N36 |
O=C(NCCC1CC2CCC1C2)c1ccc(-n2ccnc2)cc1 | 1935004 | [O][=C][Branch1][#C][N][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O] | C16CC2CCC1C2.c15ccc7cc1.n17ccnc1.O=C35.C4C6.N34 |
Clc1ccc(-c2ccc(NCC3CCCO3)nn2)cc1 | 336723 | [Cl][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][N][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Clc1ccc7cc1.c17ccc5nn1.C16CCCO1.N45.C46 |
CC(C)CCNC(=O)c1cnc(-c2ccco2)nc1N | 1132430 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][O][N] | c15cnc6nc1N.CC(C)CC4.c16ccco1.C35=O.N34 |
CC(c1ccccc1)n1c(=NC(=O)c2cnccn2)[nH]c2ccccc21 | 1460511 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][=C][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | n14c(=NC3=O)[nH]c2ccccc21.c15ccccc1.c13cnccn1.CC45 |
CN(Cc1cc(-c2ccncc2)no1)C(=O)C(N)c1ccccc1 | 977378 | [C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc7no1.c17ccncc1.c16ccccc1.C3(=O)C6N.CN34.C45 |
Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1 | 31180 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][S][Ring2][Ring1][Branch1] | N14CCN6CC1.Cc1nnc7s1.c16ccccc1.C5C4=O.S57 |
CCc1ocnc1C(=O)N(C)Cc1nncn1C(C)C | 1238948 | [C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C] | c16ocnc14.c17nncn15.C24=O.N23C.C5(C)C.CC6.C37 |
CN1CCN(C(=O)C(C)(C)c2ccc(N)cc2)CC1 | 1251396 | [C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] | CN1CCN3CC1.c14ccc(N)cc1.C3(=O)C4(C)C |
NC(=O)COC(=O)c1sc2ccccc2c1Cl | 69440 | [N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl] | c15sc2ccccc2c1Cl.NC(=O)C4.C35=O.O34 |
Cc1csc(SCc2nnnn2Cc2cccc(Cl)c2)n1 | 358826 | [C][C][=C][S][C][Branch2][Ring1][=Branch1][S][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | c16cccc(Cl)c1.Cc1csc7n1.c15nnnn14.S37.C35.C46 |
CC(CCCO)NC(=O)c1cc(C(C)C)n(C)n1 | 1461207 | [C][C][Branch1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][N][=Ring1][=Branch2] | c14cc5n(C)n1.CC3CCCO.C24=O.C5(C)C.N23 |
CCOC(=O)c1cccc2ncn(-c3cccc(F)c3)c12 | 1881155 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][N][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S][=Ring1][N] | c16cccc2ncn7c12.c17cccc(F)c1.C46=O.CC5.O45 |
CCCN1CC2=C(C1=O)C(c1ccccc1Cl)NC(=O)N2 | 161177 | [C][C][C][N][C][C][=C][Branch1][Branch1][C][Ring1][Branch1][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][N][Ring1][S] | N13CC2=C(C1=O)C4NC(=O)N2.c14ccccc1Cl.CCC3 |
O=C(Cc1ccon1)Nc1ccccc1-n1cc(Br)cn1 | 1721932 | [O][=C][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | c13ccccc15.n15cc(Br)cn1.c14ccon1.O=C2C4.N23 |
Cc1c(Cl)cccc1NC(=O)Nc1c[nH]c(=O)[nH]c1=O | 176562 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | Cc1c4cccc1Cl.c15c[nH]c(=O)[nH]c1=O.C23=O.N24.N35 |
CCS(=O)(=O)c1ccc(NCc2csc(C(C)C)n2)cc1 | 1276519 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][=C][Ring1][S] | CCS(=O)(=O)c1ccc4cc1.c15csc6n1.C6(C)C.N34.C35 |
COc1ccnc(NC(=O)CCCc2cccs2)c1 | 1371737 | [C][O][C][=C][C][=N][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][P] | c14ccnc5c1.C3(=O)CCC6.c16cccs1.CO4.N35 |
CCCCNc1c(C(=O)OCC)c(=O)[nH]c2c(Cl)cccc12 | 1281389 | [C][C][C][C][N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][P][Ring1][#Branch1] | c16c7c(=O)[nH]c2c(Cl)cccc12.CCCC5.C37=O.N56.O34.C4C |
CN(c1ccc(O)cc1)S(=O)(=O)c1ccc(Br)cc1 | 326687 | [C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | S2(=O)(=O)c1ccc(Br)cc1.c13ccc(O)cc1.CN23 |
CCOc1ccccc1NC(=O)c1sc2ncccc2c1N | 1606990 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N] | c17sc2ncccc2c1N.c15ccccc16.C37=O.CC4.O45.N36 |
Cc1cnn(C2CN(Cc3noc(-c4ccccc4)n3)C2)c1 | 944663 | [C][C][C][=N][N][Branch2][Ring1][N][C][C][N][Branch2][Ring1][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Ring1][S][C][=Ring2][Ring1][Branch1] | Cc1cnn7c1.c16noc8n1.c18ccccc1.C17CN5C1.C56 |
CS(=O)(=O)c1ccc(OCc2ccc(Br)cc2)cc1 | 567144 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][#C] | CS(=O)(=O)c1ccc4cc1.c15ccc(Br)cc1.O34.C35 |
O=C(COC(=O)c1cc(Cl)c[nH]1)Nc1ccc2c(c1)OCO2 | 194095 | [O][=C][Branch1][P][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c17cc(Cl)c[nH]1.O=C4C5.C37=O.O35.N46 |
CCOc1ccc(CCC(=O)NCC(C)O)cc1N | 794000 | [C][C][O][C][=C][C][=C][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=C][Ring1][#C][N] | c14ccc6cc1N.C6CC2=O.C5C(C)O.CC3.O34.N25 |
CCCn1nnc2cc(C(=O)NCc3cccs3)ccc21 | 862459 | [C][C][C][N][N][=N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | n17nnc2cc6ccc21.c18cccs1.CCC7.C46=O.N45.C58 |
CCc1cccc(CC)c1NC(=O)Cn1cc(Br)cn1 | 638742 | [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1] | c15cccc6c13.n14cc(Br)cn1.C2(=O)C4.CC5.C6C.N23 |
Cc1cc(C)c(NC(=O)c2csc(-c3ccc(C)o3)n2)c(C)n1 | 1559034 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][Ring1][O][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)c5c(C)n1.c16csc7n1.c17ccc(C)o1.C46=O.N45 |
CCCN(CCC)C(=O)c1cc(NC(=O)C2CC2)c(=O)n(C)c1 | 505333 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=C] | c19cc7c(=O)n(C)c1.CCC5.N356.C6CC.C39=O.C48=O.C18CC1.N47 |
Cc1cc(NC(=O)c2ccc(-n3ccnc3)cc2)[nH]n1 | 654601 | [C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][NH1][N][=Ring2][Ring1][Ring1] | c16ccc7cc1.Cc1cc5[nH]n1.n17ccnc1.C46=O.N45 |
CCN(CC)C(=O)CCCC(=O)c1ccc2c(c1)OCO2 | 1663443 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.C3(=O)CCCC6=O.N345.CC4.C5C |
Cc1cc(N)cc(S(=O)(=O)NCc2ccc(C)s2)c1 | 717990 | [C][C][=C][C][Branch1][C][N][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1cc(N)cc(S4(=O)=O)c1.c15ccc(C)s1.N34.C35 |
Cc1ccc(N2CCOC3CN(C(=O)c4ccoc4)CC32)nn1 | 1491821 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][C][O][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][N][Ring1][S][N][=N][Ring2][Ring1][=Branch1] | N16CCOC2CN5CC21.Cc1ccc6nn1.c17ccoc1.C57=O |
O=C(Nc1nnc(C(F)(F)F)s1)c1ccccc1-n1cnnn1 | 1231424 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] | c14ccccc16.c13nnc5s1.n16cnnn1.C5(F)(F)F.O=C24.N23 |
CCc1noc2ncnc(NCCCc3ccccc3)c12 | 1636159 | [C][C][C][=N][O][C][=N][C][=N][C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][Ring1][S] | c16noc2ncnc5c12.c17ccccc1.C4CC7.CC6.N45 |
CC(C)(C)OC(=O)NC1CCNc2cc(F)ccc21 | 925029 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O] | N4C1CCNc2cc(F)ccc21.CC5(C)C.C34=O.O35 |
COCCCC1CCCN(C(=O)Cc2ccc(F)c(C)c2)C1 | 1404676 | [C][O][C][C][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][P] | c16ccc(F)c(C)c1.C15CCCN3C1.C4CC5.C3(=O)C6.CO4 |
COc1ccc(NC(=O)C(C)c2c(C)n[nH]c2C)cc1 | 280956 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | c14ccc5cc1.c16c(C)n[nH]c1C.C3(=O)C6C.CO4.N35 |
CC(C)(C)C(NC(=O)NCc1cccc(C(N)=O)c1)c1cccs1 | 1233169 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] | c18cccc6c1.CC(C)(C)C47.c17cccs1.C23=O.C6(N)=O.N24.N35.C58 |
CC(=O)N1CCc2cc(CNC(=O)c3cccc(Cl)c3)ccc21 | 864863 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | N14CCc2cc8ccc21.c17cccc(Cl)c1.CC4=O.C57=O.C68.N56 |
O=C(Nc1ccc2oc(C3CC3)nc2c1)N1CCOCC1C1CC1 | 1360700 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Ring1][Branch2][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16ccc2oc8nc2c1.N15CCOCC17.O=C45.C18CC1.C17CC1.N46 |
COC(=O)Cc1csc(NC(=O)c2cccn2C)n1 | 460884 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=N][Ring1][=C] | c17csc5n1.c16cccn1C.C3(=O)C7.C46=O.CO3.N45 |
COc1ccc(CC(O)c2ccc(OC)cc2OC)cc1 | 522360 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][Ring1] | c17ccc4cc15.c13ccc6cc1.C6C7O.CO3.O4C.O5C |
O=S(=O)(NCC(O)c1cccc2ccccc12)c1ccc(F)cc1 | 1866083 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=S4(=O)c1ccc(F)cc1.c15cccc2ccccc12.C3C5O.N34 |
COc1ccc(NC(=O)CCCc2nc(-c3ccco3)no2)cc1 | 279317 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | c15ccc6cc1.C4(=O)CCC7.c17nc8no1.c18ccco1.CO5.N46 |
Cc1cccc(OC(C)C(=O)Nc2c(C)cccc2C)c1 | 61461 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c16c(C)cccc1C.Cc1cccc5c1.C4(C)C3=O.O45.N36 |
O=C(CNC(=O)NCc1ccoc1)Nc1ccc(Cl)cc1 | 749178 | [O][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][=C][O][C][=Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ccc(Cl)cc1.c18ccoc1.O=C2C5.C34=O.N35.N46.C68.N27 |
Cc1ccc(C(=O)N2CCCC2C(=O)c2ccc(F)cc2)cc1 | 714651 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5cc1.c16ccc(F)cc1.N13CCCC14.C35=O.C46=O |
CCn1c(C)cc(=O)c2cc(C(=O)Nc3ccccc3C)ccc21 | 432341 | [C][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][S][Ring2][Ring1][=Branch1] | n17c(C)cc(=O)c2cc6ccc21.c15ccccc1C.C46=O.CC7.N45 |
CCCC1CN(C(=O)COc2ccc(C#N)cc2OC)CCO1 | 1331300 | [C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][C][C][C][O][Ring2][Ring1][Ring2] | c15ccc(C#N)cc16.C17CN3CCO1.C3(=O)C4.CCC7.O45.O6C |
CCNC(=O)N1CCN(C(=O)c2ccc(OCC(F)F)nc2)CC1 | 1379666 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O][C][C][Ring2][Ring1][Ring1] | N14CCN5CC1.c19ccc7nc1.C6C(F)F.C34=O.C59=O.CC8.N38.O67 |
CC(Oc1cccc(C(C)C)c1)C(=O)C(C#N)c1ccccn1 | 692873 | [C][C][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1] | CC2C(=O)C4C#N.c13cccc5c1.c14ccccn1.C5(C)C.O23 |
CN(C)S(=O)(=O)NCC(=O)c1ccc(C(C)(C)C)cc1 | 712085 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | CN(C)S(=O)(=O)N2.c13ccc4cc1.C2C3=O.C4(C)(C)C |
CC(C)(C)c1cc(C(=O)N2CCCCC2c2nccs2)[nH]n1 | 1018552 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][S][Ring1][Branch1][NH1][N][=Ring2][Ring1][C] | N13CCCCC16.c15cc4[nH]n1.c16nccs1.CC5(C)C.C34=O |
CS(=O)(=O)N1CCCC1C(=O)Nc1nnc(-c2ccco2)o1 | 592006 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2] | N14CCCC16.c15nnc7o1.c17ccco1.CS4(=O)=O.C36=O.N35 |
CCC(NC(=O)N1CCNC(=O)CC1)C(C)(C)c1ccccc1 | 1275762 | [C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCNC(=O)CC1.CCC4C5(C)C.c15ccccc1.C23=O.N24 |
Cc1noc(COC(=O)c2sccc2-c2ccccc2)n1 | 1051474 | [C][C][=N][O][C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1noc6n1.c15sccc17.c17ccccc1.C35=O.C46.O34 |
Cc1cccc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)n1 | 384075 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][Branch2] | c15nc2ccccc2nc16.Cc1cccc7n1.N16CCCC1.C47=O.N45 |
CSc1ccc(C(NCC(F)(F)F)C(N)=O)cc1 | 497014 | [C][S][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][N][=O][C][=C][Ring1][S] | c15ccc4cc1.C24C(N)=O.C3C(F)(F)F.CS5.N23 |
CCn1c(Cc2cccs2)nnc1SCC(=O)NC(C)(C)C | 71082 | [C][C][N][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][=N][N][=C][Ring1][O][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | n16c7nnc19.c18cccs1.C5C3=O.C4(C)(C)C.CC6.C78.S59.N34 |
Cc1c(C#N)c(NC(=O)Cn2ccnc2)n(-c2cccc(F)c2)c1C | 406762 | [C][C][C][Branch1][Ring1][C][#N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring2][Ring1][#Branch1][C] | Cc1c(C#N)c4n6c1C.c16cccc(F)c1.n15ccnc1.C3(=O)C5.N34 |
CC(C)NC(=O)c1cc2cnn(C3CCCC3)c2nc1N | 1140011 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring1][#Branch2][N][=C][Ring1][=C][N] | c16cc2cnn7c2nc1N.C17CCCC1.CC5C.C46=O.N45 |
CN(CC1CCC1)C(=O)Cc1ccc(F)c(F)c1 | 1903866 | [C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.C14CCC1.C2(=O)C5.CN23.C34 |
Cc1cc(S(=O)(=O)N(C)CC(N)=O)ccc1Cl | 555186 | [C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O][=C][C][=C][Ring1][#C][Cl] | Cc1cc(S3(=O)=O)ccc1Cl.C2C(N)=O.N23C |
Cc1cccc(C(C(=O)NCCN2CCCC2=O)N(C)C)c1 | 1455287 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][Ring1][Branch1][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | Cc1cccc7c1.N16CCCC1=O.C47C3=O.C5C6.N4(C)C.N35 |
O=C(c1cccc(-c2ccc(O)cc2)c1)N(Cc1cccnc1)C1CC1 | 1668228 | [O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][=N][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16cccc8c1.c18ccc(O)cc1.c17cccnc1.O=C36.N345.C15CC1.C47 |
CSc1nc(N)c(NC(=O)c2ccc(F)c(F)c2)c(=O)[nH]1 | 1596410 | [C][S][C][=N][C][Branch1][C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] | c16nc(N)c4c(=O)[nH]1.c15ccc(F)c(F)c1.C35=O.CS6.N34 |
COc1cc(C(=O)OCCCNC(N)=O)ccc1C | 1208717 | [C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][N][C][Branch1][C][N][=O][=C][C][=C][Ring1][S][C] | c15cc7ccc1C.C4CC6.C27=O.C3(N)=O.CO5.O24.N36 |
CC1CCCCN1C(=O)NC1CCSc2c(F)cccc21 | 1188993 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | N4C1CCSc2c(F)cccc21.CC1CCCCN13.C34=O |
Cc1cccc2cc(COC(=O)c3cccs3)c(=O)[nH]c12 | 1598135 | [C][C][=C][C][=C][C][C][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Ring2][=Ring1][S] | Cc1cccc2cc7c(=O)[nH]c12.c16cccs1.C46=O.C57.O45 |
CCOC(=O)C(CC)n1nc(C#N)cc1-c1ccco1 | 1128901 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][N][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | n14nc(C#N)cc15.C2(=O)C4CC.c15ccco1.CC3.O23 |
Cc1cc(C)c(NC(=O)Cn2cnc3cc(C)c(C)cc32)c(C)c1 | 27545 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | n16cnc2cc(C)c(C)cc21.Cc1cc(C)c5c(C)c1.C4(=O)C6.N45 |
CC(C)n1nccc1NS(=O)(=O)c1cccc(F)c1 | 809654 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | S2(=O)(=O)c1cccc(F)c1.n14nccc13.CC4C.N23 |
CCCC1CN(C(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)CCO1 | 1331772 | [C][C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N][C][C][O][Ring2][Ring1][Ring2] | c14cc(C)c(C)c(S(N)(=O)=O)c1.C15CN3CCO1.CCC5.C34=O |
Cc1noc(NC(=O)CNC(=O)CC(C)(C)C)n1 | 662512 | [C][C][=N][O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][P] | C3(=O)CC(C)(C)C.Cc1noc5n1.C2(=O)C4.N25.N34 |
CCSc1n[nH]c(N)c1C(=O)NCc1ccco1 | 1241771 | [C][C][S][C][=N][NH1][C][Branch1][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17n[nH]c(N)c15.c16ccco1.C25=O.CC4.S47.N23.C36 |
CC1Cc2cccc3c(=O)c(C(=O)Nc4cccc(F)c4)cn1c23 | 448058 | [C][C][C][C][=C][C][=C][C][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][N][Ring2][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=Ring1][P] | CC1Cc2cccc3c(=O)c7cn1c23.c16cccc(F)c1.C57=O.N56 |
COCCCNC(=O)NCC1(C(N)=O)CCOCC1 | 578487 | [C][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][O][C][C][Ring1][=Branch2] | C178CCOCC1.C4CC5.C23=O.C7(N)=O.CO4.N25.N36.C68 |
COc1ccccc1C(=O)NC(C(=O)NC1CC1)C(C)C | 1603112 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Branch1][C][C][C] | c14ccccc17.C5(C3=O)C(C)C.C27=O.C16CC1.CO4.N25.N36 |
O=C(Cn1cc(Br)cn1)c1ccc(F)c(F)c1 | 503075 | [O][=C][Branch1][N][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c12ccc(F)c(F)c1.n13cc(Br)cn1.O=C2C3 |
Cc1ccccc1CC(=O)N(C)Cc1ccc(C(=O)NC2CC2)cc1 | 415557 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | Cc1ccccc18.c19ccc7cc1.C8C3=O.N35C.C47=O.C16CC1.C59.N46 |
CC(=O)c1ccc(C(=O)OCC(=O)NC2CCC(C)CC2)s1 | 380891 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][S][Ring2][Ring1][Ring1] | C16CCC(C)CC1.c17ccc8s1.C5C4=O.CC7=O.C38=O.O35.N46 |
CCC(=O)Nc1cccc(NC(=O)CNc2ccccc2OC)c1 | 900157 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][Ring1] | c17cccc8c1.c19ccccc15.CCC3=O.C4(=O)C6.N37.N48.N69.O5C |
Cc1cc(NC(=O)NC(C)CCC(C)(C)C)n(C)n1 | 1126468 | [C][C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][N][=Ring2][Ring1][C] | C4(C)CCC(C)(C)C.Cc1cc5n(C)n1.C23=O.N25.N34 |
O=C(CCSc1ccccn1)Nc1cc(F)ccc1F | 1728114 | [O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c14cc(F)ccc1F.c15ccccn1.O=C2CC3.S35.N24 |
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