SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cc(N2CCN(C(C)C)C(C(N)=O)C2)ncn1 | 1027382 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][N][=N][C][=N][Ring2][Ring1][C] | N14CCN3C5C1.Cc1cc4ncn1.C3(C)C.C5(N)=O |
CCn1nccc1CN(C)S(=O)(=O)c1ccc(C(C)(C)C)cc1 | 398508 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | S3(=O)(=O)c1ccc6cc1.n14nccc15.C6(C)(C)C.N23C.CC4.C25 |
CC1CN(S(=O)(=O)N2CCOc3ccccc32)CC(C)O1 | 600333 | [C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | CC1CN(S(=O)(=O)N2CCOc3ccccc32)CC(C)O1 |
CCC1CCC(NC(=O)c2cn(Cc3ccccc3)nn2)CC1 | 1891728 | [C][C][C][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][C][C][Ring2][Ring1][Branch1] | C18CCC5CC1.c16cn7nn1.c19ccccc1.C46=O.CC8.N45.C79 |
COC(=O)CN(C(=O)c1cccc(-c2ccoc2)c1)C1CCCC1 | 1356675 | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][Branch1] | c17cccc8c1.c18ccoc1.C16CCCC1.C3(=O)C5.N456.C47=O.CO3 |
CCC(=O)N1CCCC(C(=O)N(Cc2cccc(C)c2)C2CC2)C1 | 754888 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Ring2] | N13CCCC7C1.c18cccc(C)c1.CCC3=O.C47=O.N456.C16CC1.C58 |
CC(CO)C(C)NC(=O)NCC1(c2ccccc2)CCCC1 | 1889580 | [C][C][Branch1][Ring1][C][O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] | CC(CO)C5C.C178CCCC1.c18ccccc1.C34=O.N35.N46.C67 |
CNc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1 | 1028305 | [C][N][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][S][Ring2][Ring1][Ring1] | c17ccc2c(c1)CCN24.c15nc7cs1.C46=O.C16CC1.CN5 |
Cn1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)c(=O)n(C)c1=O | 1020068 | [C][N][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1cc5c(=O)n(C)c1=O.c17ccc(F)cc1.c16ccn7n1.C46=O.N45 |
CC(CO)CNC(=O)NC(C)c1ccc(S(C)(=O)=O)cc1 | 748351 | [C][C][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c16ccc(S(C)(=O)=O)cc1.CC(C4)CO.C23=O.C56C.N24.N35 |
CC(NC(=O)NCC(=O)NC1CC1)c1ccc(Cl)cc1Cl | 744340 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c18ccc(Cl)cc1Cl.C6C4=O.CC58.C23=O.C17CC1.N25.N36.N47 |
CCN(CC)C(=O)Cn1cnc2sc3c(c2c1=O)CCC(C)C3 | 10249 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][Branch1][C][C][C][Ring1][#Branch2] | n17cnc2sc3c(c2c1=O)CCC(C)C3.C4(=O)C7.N456.CC5.C6C |
O=C(NCC#Cc1ccc(N2CCOC2=O)cc1)Nc1cccs1 | 1930365 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][#C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N][N][C][=C][C][=C][S][Ring1][Branch1] | C5C#Cc1ccc7cc1.N17CCOC1=O.c16cccs1.O=C34.N35.N46 |
CCn1c(C)ccc(C(N)c2cc(Cl)ccc2OC)c1=O | 1723258 | [C][C][N][C][Branch1][C][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][Ring2][Ring1][C][=O] | n14c(C)ccc5c1=O.c16cc(Cl)ccc13.C56N.CC4.O3C |
CCOc1ccc(NC(=O)NCCNC(=O)c2ccccc2)cc1 | 581079 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c17ccc%10cc1.c1%11ccccc1.C34=O.C8C9.C5%11=O.CC6.O67.N3%10.N48.N59 |
COC(=O)C(NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C | 511824 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][Branch1][C][C][C] | C2(=O)C5C(C)C.c17csc8n1.C34=O.N46C.C8(C)C.CO2.N35.C67 |
CCCn1ccnc1-c1c(-c2ccccc2)ncn1C(C)C(N)=O | 885963 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][Branch1][C][C][C][Branch1][C][N][=O] | c15c6ncn14.n13ccnc15.c16ccccc1.C4(C)C(N)=O.CCC3 |
N#Cc1cccc(C(=O)N2CCN(c3nc4cccnc4o3)CC2)c1 | 446893 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] | c16nc2cccnc2o1.N#Cc1cccc7c1.N15CCN6CC1.C57=O |
CCc1cc2c(SC(C)C(=O)N3CCNCC3)ncnc2s1 | 422725 | [C][C][C][=C][C][=C][Branch2][Ring1][C][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][P][S][Ring2][Ring1][Ring2] | c16cc2c7ncnc2s1.N14CCNCC1.C5(C)C4=O.CC6.S57 |
Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)nc1 | 784989 | [N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][N][=C][Ring2][Ring1][Ring2] | Nc1ccc5nc1.N15CCN4CC1.c16ccccc1.C46=O |
CCN(CC)C(=O)c1cccc(-c2ccc3c(cnn3C)c2)c1 | 1504053 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][=C][Ring1][#Branch2][=C][Ring1][S] | c18ccc2c(cnn2C)c1.c17cccc8c1.N456.C47=O.CC5.C6C |
COC(=O)c1ccc2c(c1)CCN2C(=O)CCOCC(F)(F)F | 1069775 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F] | c17ccc2c(c1)CCN24.C4(=O)CC5.C6C(F)(F)F.C37=O.CO3.O56 |
O=C(Cn1nnc(-c2ccccc2)n1)NCCCc1ccccc1 | 1602377 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15nnc7n1.c17ccccc1.c16ccccc1.O=C3C5.C4CC6.N34 |
O=C(C1CCN(c2ccccc2-n2cccc2)C1=O)N1CCOCC1 | 491745 | [O][=C][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][S][=O][N][C][C][O][C][C][Ring1][=Branch1] | C14CCN6C1=O.c16ccccc15.N13CCOCC1.n15cccc1.O=C34 |
Cc1ccc(S(=O)(=O)CC(=O)N2CCNC(=O)C2)c(C)c1 | 1192035 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(S(=O)(=O)CC3=O)c(C)c1.N13CCNC(=O)C1 |
COc1ccc(Cl)cc1-n1cc(S(=O)(=O)NCC(C)C)cn1 | 1177952 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=N][Ring1][=N] | n15cc(S4(=O)=O)cn1.c12ccc(Cl)cc15.C3C(C)C.CO2.N34 |
O=C(CCc1cccnc1)NCC1CN2CCCCC2CO1 | 1738851 | [O][=C][Branch1][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] | C15CN2CCCCC2CO1.c16cccnc1.O=C3CC6.N34.C45 |
CCc1ccc(C(=O)NCC(C)CN2CCCC2=O)s1 | 1835190 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][S][Ring2][Ring1][C] | c17ccc5s1.N16CCCC1=O.C4C(C)C6.C35=O.CC7.N34 |
COc1cccc(NCc2ccc(F)cc2Cl)n1 | 1265005 | [C][O][C][=C][C][=C][C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=N][Ring1][S] | c16ccc(F)cc1Cl.c13cccc5n1.CO3.N45.C46 |
CCOCCC(=O)Nc1cccc(C(N)=O)c1C | 1709743 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C] | c15cccc6c1C.C4CC2=O.C6(N)=O.CC3.O34.N25 |
O=C(NCC1CCCO1)c1ccccc1NC(=O)C1CCCC1 | 342033 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | c17ccccc15.C18CCCO1.C16CCCC1.O=C27.C36=O.N24.C48.N35 |
CCc1nnc(NC(=O)Nc2cccc(Cl)c2Cl)s1 | 1632643 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][S][Ring1][P] | c16cccc(Cl)c1Cl.c17nnc5s1.C34=O.CC7.N35.N46 |
NC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCCO2 | 374508 | [N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | S3(=O)(=O)c1ccc2c(c1)OCCCO2.C14CCCN13.NC4=O |
CC(C(=O)NCCOC(N)=O)c1ccc(Br)cc1 | 1561680 | [C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.CC6C3=O.C5C4.C2(N)=O.N35.O24 |
COC(=O)CCNC(=O)c1cnc2sc(C)c(C)n2c1=O | 1720901 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][S][C][Branch1][C][C][=C][Branch1][C][C][N][Ring1][#Branch1][C][Ring1][O][=O] | c16cnc2sc(C)c(C)n2c1=O.C3(=O)CC5.C46=O.CO3.N45 |
COc1cccc(Cl)c1CC(=O)NCc1ncc[nH]1 | 1563500 | [C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1] | c13cccc(Cl)c16.c15ncc[nH]1.C6C2=O.CO3.N24.C45 |
CC1CCC(C(N)=O)CN1C(=O)c1cc(Br)c[nH]1 | 495525 | [C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1] | CC1CCC4CN12.c13cc(Br)c[nH]1.C4(N)=O.C23=O |
COC(=O)c1cc(C)ccc1OCC(=O)N1CCc2ccccc2C1 | 828464 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N14CCc2ccccc2C1.c17cc(C)ccc16.C5C4=O.C37=O.CO3.O56 |
Nc1ccccc1C(=O)NCCNC(=O)c1cccnc1 | 205138 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | Nc1ccccc16.c17cccnc1.C26=O.C4C5.C37=O.N24.N35 |
CNC(=O)c1cccc(CCC(=O)N2CCOCC2C2CC2)c1 | 1370527 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1] | c15cccc6c1.N14CCOCC17.C6CC4=O.C35=O.C17CC1.CN3 |
COc1ccc(CCN2C(=O)C(C)CS2(=O)=O)cc1F | 1846745 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][S][Ring1][#Branch1][=Branch1][C][=O][=O][C][=C][Ring1][P][F] | N14C(=O)C(C)CS1(=O)=O.c13ccc5cc1F.C5C4.CO3 |
Cc1nccc(N2CCCC(c3n[nH]c(=O)n3-c3ccccc3)C2)n1 | 973160 | [C][C][=N][C][=C][C][Branch2][Ring1][#C][N][C][C][C][C][Branch2][Ring1][Ring1][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2] | Cc1nccc4n1.N14CCCC6C1.c16n[nH]c(=O)n15.c15ccccc1 |
COCC(=O)NCCc1nc(-c2ccccc2)cs1 | 1761003 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O] | c16nc7cs1.c17ccccc1.C4C3=O.C5C6.CO4.N35 |
COc1ccc(S(=O)(=O)N(C)CC2CCCC2)cc1 | 804216 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][P] | c13ccc(S5(=O)=O)cc1.C16CCCC1.N45C.CO3.C46 |
CCc1cccc(CC)c1NC(=O)CCNC(=O)c1cccs1 | 1788283 | [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c17cccc8c15.C2(=O)CC4.c16cccs1.C36=O.CC7.C8C.N25.N34 |
CSc1ccccc1NC(=O)Cn1nnc2ccccc2c1=O | 1596607 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n15nnc2ccccc2c1=O.c16ccccc14.C3(=O)C5.CS6.N34 |
CC1CC(C)CN(C(=O)COC(=O)c2ccc(N(C)C)cc2)C1 | 70564 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][=Branch1] | CC1CC(C)CN4C1.c17ccc6cc1.C4(=O)C5.C37=O.N6(C)C.O35 |
Cc1ccc(Cn2c(=N)n(CC(=O)c3ccco3)c3ccccc32)cc1 | 318622 | [C][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=N][N][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] | n15c(=N)n6c2ccccc21.Cc1ccc7cc1.c14ccco1.C6C4=O.C57 |
O=C(c1cnn(-c2ccccc2)c1-n1cccc1)N1CCCC1 | 1600378 | [O][=C][Branch2][Ring1][=Branch2][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=C][C][=C][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1] | c14cnn6c15.c16ccccc1.n15cccc1.N13CCCC1.O=C34 |
CCCOc1cc(C(=O)CC)cc2ccc(=O)[nH]c12 | 842943 | [C][C][C][O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#C][=Ring1][#Branch1] | c14cc5cc2ccc(=O)[nH]c12.C5(=O)CC.CCC3.O34 |
O=C(NCCc1ccsc1)c1ccccc1C(F)(F)F | 257046 | [O][=C][Branch1][O][N][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c14ccccc16.c15ccsc1.C6(F)(F)F.O=C24.C3C5.N23 |
Cc1cc(=O)n2ncc(C(=O)Nc3ccc(C(N)=O)cc3)c2[nH]1 | 1859589 | [C][C][=C][C][=Branch1][C][=O][N][N][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring1][P][NH1][Ring2][Ring1][=Branch1] | Cc1cc(=O)n2ncc6c2[nH]1.c15ccc7cc1.C46=O.C7(N)=O.N45 |
CCOc1ncccc1C(=O)N1CCCc2c(C(=O)OC)cccc21 | 380136 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Ring1][#Branch2][Ring1][=C] | N14CCCc2c8cccc21.c16ncccc17.C47=O.C38=O.CC5.O56.O3C |
COc1ccc(NC(C)=O)cc1NC(=O)N1CCCC1C1CCCC1 | 772673 | [C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | c15ccc6cc17.N14CCCC18.C18CCCC1.C2(C)=O.C34=O.CO5.N26.N37 |
CCn1nnnc1NC(=O)c1cc(OC)c(OC)c(OC)c1 | 33686 | [C][C][N][N][=N][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N] | c17cc3c4c5c1.n18nnnc16.C27=O.CC8.N26.O3C.O4C.O5C |
O=C(Nc1ccn(-c2ccccc2)n1)c1ccc(OCC(F)F)nc1 | 1381430 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O] | c17ccc5nc1.c16ccn8n1.c18ccccc1.C4C(F)F.O=C37.N36.O45 |
CC(C(=O)N1CCCCCC1)N1CCN(C(=O)c2ccncc2)CC1 | 1048362 | [C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | N13CCCCCC1.N15CCN4CC1.c16ccncc1.CC5C3=O.C46=O |
Cn1c(=O)[nH]c(=O)c2c1nc1n2CCC(=O)N1Cc1ccccc1 | 49098 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1c(=O)[nH]c(=O)c2c1nc1n2CCC(=O)N1C3.c13ccccc1 |
Cc1cc2ccccc2n1CC(=O)N1CCC(C(N)=O)CC1 | 95527 | [C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | Cc1cc2ccccc2n15.N13CCC4CC1.C5C3=O.C4(N)=O |
CCOC(=O)N1CCN(CCOc2cccc(N)c2)CC1 | 557008 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][Ring1][S] | N14CCN8CC1.c17cccc(N)c1.C34=O.C8C6.CC5.O35.O67 |
CN1CCN(C(=O)C2CN(C(=O)Cn3nnc4ccccc43)C2)CC1 | 312090 | [C][N][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][S][C][C][Ring2][Ring1][Branch2] | n18nnc2ccccc21.CN1CCN5CC1.C17CN6C1.C6(=O)C8.C57=O |
Cc1ccc2c(c1)CNCC2NC(=O)c1cccc(Cl)c1 | 1256514 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1ccc2c(c1)CNCC2N3.c14cccc(Cl)c1.C34=O |
CC(C)n1ccc(-c2nnc(NC(=O)C3CCCCC3)o2)n1 | 505590 | [C][C][Branch1][C][C][N][C][=C][C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][=C][=N][Ring2][Ring1][Ring1] | n17ccc8n1.c18nnc5o1.C16CCCCC1.CC7C.C46=O.N45 |
COC(=O)Nc1ccc(NC(=O)CCc2c(C)n[nH]c2C)cc1 | 1234506 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | c16ccc7cc1.c18c(C)n[nH]c1C.C5(=O)CC8.C34=O.CO3.N46.N57 |
COC(=O)CC(C)NC(=O)C1(c2cccc(Br)c2)CC1 | 1703930 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c17cccc(Br)c1.C3(=O)CC5C.C167CC1.C46=O.CO3.N45 |
COC(CNC(=O)NCc1ccccc1)c1cccc(F)c1 | 1526643 | [C][O][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c17cccc(F)c1.c18ccccc1.C47C5.C23=O.CO4.N25.N36.C68 |
COCCC(=O)NC1CNC(C(=O)N2CCC(F)(F)CC2)C1 | 919199 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][Ring1][#C] | N14CCC(F)(F)CC1.C16CNC7C1.C5CC3=O.C47=O.CO5.N36 |
CC(C)(C)c1ccnc(S(N)(=O)=O)c1OC1CC1 | 1475133 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][O][C][C][C][Ring1][Ring1] | c14ccnc(S(N)(=O)=O)c13.CC4(C)C.C12CC1.O23 |
CCCCS(=O)(=O)N1CCCC1C(=O)OCC | 567233 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C] | CCCCS4(=O)=O.N14CCCC15.C25=O.O23.C3C |
COCc1nc2cc3c(cc2n1Cc1ccccc1C#N)OCCO3 | 422417 | [C][O][C][C][=N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][O][C][C][O][Ring2][Ring1][C] | c16nc2cc3c(cc2n15)OCCO3.c17ccccc1C#N.CO4.C46.C57 |
Cn1ccc(C(=O)Nc2c(O)c(Cl)cc(Cl)c2Cl)cc1=O | 1482174 | [C][N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl][=C][C][Ring2][Ring1][Ring1][=O] | c14c(O)c(Cl)cc(Cl)c1Cl.Cn1ccc5cc1=O.C35=O.N34 |
CC(NC(=O)c1ccc(-n2cnnn2)cc1)c1ccccc1Cl | 238791 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccc7cc1.c16ccccc1Cl.n17cnnn1.CC46.C35=O.N34 |
O=C(CSc1ccc(-c2ccncc2)nn1)N1CCOCC1 | 1770221 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=N][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc6nn1.c16ccncc1.N13CCOCC1.O=C3C4.S45 |
COc1ccc2c(c1)OCC(Cc1ncccc1OC)C2 | 1472775 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][S] | c13ccc2c(c1)OCC6C2.c15ncccc14.CO3.C56.O4C |
Cc1nc(-c2ncccn2)sc1C(=O)OCc1ccccc1 | 629337 | [C][C][N][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc7sc15.c17ncccn1.c16ccccc1.C35=O.O34.C46 |
COC(=O)c1cc2c(Br)c(O)ccc2o1 | 511070 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][O][Ring1][O] | c14cc2c(Br)c(O)ccc2o1.C34=O.CO3 |
COC(C)C(=O)NCc1ccc(C(=O)N(C)C)cc1 | 655159 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O] | c17ccc6cc1.C4(C)C2=O.C36=O.N3(C)C.CO4.N25.C57 |
Cc1c(C(=O)N2CCOC(C)C2C)cnn1-c1ccncc1 | 1397360 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1][C][C][=N][N][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1] | N13CCOC(C)C1C.Cc1c4cnn15.c15ccncc1.C34=O |
COCCCOc1ccccc1NC(=O)C1CC1C | 745333 | [C][O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C] | c15ccccc16.C3CC4.C17CC1C.C27=O.CO3.O45.N26 |
CCN1C(=O)c2cccc3c(NC(=O)c4ccn(C)n4)ccc1c23 | 256009 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][Ring1][Ring1][#C] | CCN1C(=O)c2cccc3c6ccc1c23.c17ccn(C)n1.C57=O.N56 |
Cc1cc(CN(C)C(=O)c2c[nH]c(C)c(Br)c2=O)no1 | 1542529 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][C][C][=C][Branch1][C][Br][C][Ring1][Branch2][=O][=N][O][Ring2][Ring1][Ring1] | c15c[nH]c(C)c(Br)c1=O.Cc1cc6no1.N34C.C35=O.C46 |
CCOCC1CCN(C(=O)NC(C)Cc2ccsc2)C1 | 1237949 | [C][C][O][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][S] | C18CCN3C1.c19ccsc1.C7(C)C9.C34=O.CC5.O56.C68.N47 |
COC(=O)C1(N(C)C(=O)CCc2nc(C3CC3)no2)CCCCC1 | 1324503 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][C][C][C][C][Ring2][Ring1][Ring2] | C167CCCCC1.c18nc9no1.C5(=O)CC8.C47=O.N56C.C19CC1.CO4 |
CC(NC(=O)N(C)Cc1ccc(O)cc1)c1cccs1 | 1450772 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1] | c17ccc(O)cc1.c16cccs1.CC46.C23=O.N35C.N24.C57 |
c1ccc(CSc2ncnc3nc(N4CCOCC4)sc23)cc1 | 1055633 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][S][C][=N][C][=N][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][Ring1][#C][=Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c18ncnc2nc6sc12.c1ccc7cc1.N16CCOCC1.C57.S58 |
COc1ccc(OC)c(C(O)CN2CCCc3cccc(OC)c32)c1 | 1673474 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][C][Branch1][C][O][C][N][C][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][Ring1][N][=C][Ring2][Ring1][#Branch1] | N17CCCc2cccc6c21.c14ccc5c8c1.C8(O)C7.CO4.O5C.O6C |
Cc1cc(C(=O)NCc2nncn2C)nn1-c1ccccc1 | 1565927 | [C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][=N][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc5nn17.c16nncn1C.c17ccccc1.C35=O.N34.C46 |
COc1ccc2c(CC(=O)N3CCC(C)CC3)coc2c1 | 280100 | [C][O][C][=C][C][=C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c15ccc2c6coc2c1.N14CCC(C)CC1.C6C4=O.CO5 |
Cc1nc(SCC(=O)N2CCC(C)CC2)c2ccsc2n1 | 126935 | [C][C][=N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][S][C][Ring1][Branch1][=N][Ring2][Ring1][Ring2] | Cc1nc5c2ccsc2n1.N13CCC(C)CC1.C4C3=O.S45 |
Cc1nn(C)c(C)c1CC(=O)NC1CCCNC1=O | 698862 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][N][C][Ring1][=Branch1][=O] | Cc1nn(C)c(C)c14.C13CCCNC1=O.C4C2=O.N23 |
Cc1ccc(C(=O)Nc2ccc3oc(C)nc3c2)c(=O)[nH]1 | 999895 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2] | c15ccc2oc(C)nc2c1.Cc1ccc6c(=O)[nH]1.C46=O.N45 |
COc1ccc(C(Cc2ccncc2)Oc2nc(C)cc(C)n2)cc1 | 48661 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1] | c14nc(C)cc(C)n1.c15ccc6cc1.c17ccncc1.C36C7.CO5.O34 |
CCC(C)OC(=O)CC1C(=O)NCCN1C(=O)C1CCCC1 | 1197027 | [C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | C16C(=O)NCCN13.C15CCCC1.CCC4C.C2(=O)C6.C35=O.O24 |
Cc1cc(Br)cc(N)c1NC(=O)C1CCCO1 | 481886 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][N][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1] | Cc1cc(Br)cc(N)c13.C14CCCO1.C24=O.N23 |
C#CCNC(=O)NCC1(c2ccc(F)cc2F)CC1 | 1737745 | [C][#C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][O] | c18ccc(F)cc1F.C178CC1.C#CC5.C34=O.N35.N46.C67 |
CC1CCC(NC(=O)NCC(=O)NC(C)(C)C)CC1 | 743991 | [C][C][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][C] | CC1CCC7CC1.C5C4=O.C6(C)(C)C.C23=O.N27.N35.N46 |
CSc1ccccc1C(=O)N1CCC(c2ccsc2)CC1 | 1144960 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][O] | c15ccccc14.N13CCC6CC1.c16ccsc1.C34=O.CS5 |
CC(C(=O)N1CCOCC1C1CC1)c1cccnc1 | 1369621 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1] | N12CCOCC14.c13cccnc1.CC3C2=O.C14CC1 |
Cc1sc(=O)n(CC(=O)Nc2ccc(C(C)(C)C)cc2)c1C | 1842857 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=Ring2][Ring1][Ring2][C] | Cc1sc(=O)n5c1C.c14ccc6cc1.C5C3=O.C6(C)(C)C.N34 |
c1cc2c3c(c1)C(n1nnc4ccccc41)CCN3COC2 | 112691 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][N][Ring1][S][C][O][C][Ring2][Ring1][Ring2] | c1cc2c3c(c1)C(n1nnc4ccccc41)CCN3COC2 |
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