SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc2c(c1)OCC(CNS(=O)(=O)N(C)C)C2 | 1404943 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][#C] | c13ccc2c(c1)OCC5C2.N4S(=O)(=O)N(C)C.CO3.C45 |
Cc1ccc(Br)cc1NC(=O)NCc1ccncc1 | 578236 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1ccc(Br)cc15.c16ccncc1.C23=O.N25.N34.C46 |
Cc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc1 | 90760 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc6cc1.c17ccc8nn1.c18cccnc1.C4(=O)C5.N46.S57 |
COc1ccc(C2OC(CO)CN2c2ccccc2)cc1 | 709362 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][O][C][Branch1][Ring1][C][O][C][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c13ccc6cc1.C16OC5CN14.c14ccccc1.CO3.C5O |
CCCCc1ccc(NS(=O)(=O)c2cc(C(N)=O)n(C)c2)cc1 | 398240 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch1][C][C][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | S3(=O)(=O)c1cc5n(C)c1.c16ccc4cc1.CCCC6.C5(N)=O.N34 |
CN(CCC#N)C(=O)C1CCCN1C(=O)Cc1ccccc1 | 890331 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CCCN13.c16ccccc1.C4CC#N.C3(=O)C6.CN24.C25=O |
Cc1ccccc1CC(=O)Nc1cccc2cccnc12 | 262631 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2cccnc12.Cc1ccccc15.C5C3=O.N34 |
COc1ncccc1CN1CC(c2nnc(C)o2)CC2OCCC21 | 1493976 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][O][C][C][C][Ring1][Branch1][Ring1][#C] | N14CC6CC2OCCC21.c13ncccc15.c16nnc(C)o1.CO3.C45 |
CC(C)Oc1ccc(NS(=O)(=O)CC(=O)NC2CC2)cc1 | 647939 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][P] | c15ccc7cc1.S6(=O)(=O)CC3=O.CC4C.C18CC1.O45.N67.N38 |
CC(C)(C)C(O)CCNC(=O)c1cccc(F)c1 | 1697052 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | CC(C)(C)C(O)CC3.c14cccc(F)c1.C24=O.N23 |
Cc1csc(-c2ccc(C(=O)N(C)CC3CC3)cc2)n1 | 938648 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][=N][Ring2][Ring1][Ring1] | c18ccc6cc1.Cc1csc8n1.C46=O.N45C.C17CC1.C57 |
COC(=O)C(C)Sc1nc(C)cc(C(F)(F)F)c1C#N | 206224 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][#N] | c15nc(C)cc4c1C#N.C2(=O)C3C.C4(F)(F)F.CO2.S35 |
COc1cccc(-n2nc(C(F)(F)F)cc2C)c1 | 552403 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][=C][Ring1][S] | c13cccc5c1.n15nc4cc1C.C4(F)(F)F.CO3 |
CC(=O)Nc1ccc(NC(C)C(=O)Nc2cc(C)no2)cc1C | 436749 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C] | c17ccc8cc1C.c16cc(C)no1.C5(C)C4=O.CC3=O.N37.N58.N46 |
CCc1ccc(S(=O)(=O)N2CCCC2c2cccnc2)cc1 | 347823 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c14ccc(S3(=O)=O)cc1.N13CCCC15.c15cccnc1.CC4 |
CCc1ncc(C(=O)NCC2(O)CCCCC2)cn1 | 1451450 | [C][C][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1][C][=N][Ring1][P] | c16ncc5cn1.C17(O)CCCCC1.C35=O.CC6.N34.C47 |
CCOC(=O)c1nnsc1NC(=O)CCc1ccc(F)c(F)c1 | 1089124 | [C][C][O][C][=Branch1][C][=O][C][N][=N][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c17ccc(F)c(F)c1.c16nnsc15.C3(=O)CC7.C26=O.CC4.O24.N35 |
CC(C)C(C)NC(=O)c1csc(-c2cnn(C)c2)n1 | 535724 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring1][O] | c15csc6n1.c16cnn(C)c1.CC(C)C4C.C35=O.N34 |
O=C(Cc1ccc2c(c1)OCCO2)N1CCCC(c2ccn[nH]2)C1 | 1017919 | [O][=C][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O] | c14ccc2c(c1)OCCO2.N13CCCC5C1.c15ccn[nH]1.O=C3C4 |
CC(C)N(C)c1cccc(NC(=O)NC(C)(CO)C2CC2)c1 | 1726317 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1][=C][Ring1][P] | c17cccc8c1.C69(C)CO.CC5C.N57C.C34=O.C19CC1.N38.N46 |
COc1ccc2nc(NC(=O)N(C)Cc3ccccn3)sc2c1 | 839420 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c16ccc2nc8sc2c1.c19ccccn1.C45=O.N57C.CO6.N48.C79 |
O=c1onc(-c2ncccn2)n1CC#Cc1ccc(C(F)(F)F)cc1 | 1279992 | [O][=C][O][N][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C][#C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | C3C#Cc1ccc4cc1.O=c1onc5n13.c15ncccn1.C4(F)(F)F |
COc1ccccc1C(C)NC(=O)c1c(C)nc(C(C)(C)C)[nH]c1=O | 1544421 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][NH1][C][Ring1][O][=O] | c15c(C)nc6[nH]c1=O.c13ccccc17.C6(C)(C)C.C47C.C25=O.CO3.N24 |
Cc1nc(CN2CCc3ncnc(-c4cccnc4)c3CC2)cs1 | 1518476 | [C][C][=N][C][Branch2][Ring1][O][C][N][C][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][P][=C][S][Ring2][Ring1][#Branch1] | N15CCc2ncnc7c2CC1.Cc1nc6cs1.c17cccnc1.C56 |
CNc1ncnc(NCc2ccccc2Cl)c1N | 537948 | [C][N][C][=N][C][=N][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][#C][N] | c14ncnc5c1N.c16ccccc1Cl.CN4.N35.C36 |
Cc1ccccc1OC(=O)CN(C)C(=O)c1ccccc1 | 1877526 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccccc14.c16ccccc1.C2(=O)C5.N35C.C36=O.O24 |
CCn1cc(C(=O)NCCn2cc(Br)cn2)cn1 | 1767439 | [C][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][=N][Ring1][S] | n16cc5cn1.n17cc(Br)cn1.C35=O.C4C7.CC6.N34 |
COc1cccc(CCNC(=O)NC2CCC(O)CC2)c1O | 1022728 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][O] | c15cccc8c1O.C17CCC(O)CC1.C8C6.C34=O.CO5.N36.N47 |
CCCn1nc(-c2cc(C)ccc2C)cc(CC#N)c1=O | 1244076 | [C][C][C][N][N][=C][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Branch1][Ring2][C][C][#N][C][Ring1][P][=O] | n13nc5cc4c1=O.c15cc(C)ccc1C.CCC3.C4C#N |
C=CCN(CC(=O)NC1CC1)S(=O)(=O)c1cccc(Cl)c1 | 896896 | [C][=C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | S5(=O)(=O)c1cccc(Cl)c1.C4C2=O.C=CC3.N345.C16CC1.N26 |
N#CC(NC(=O)c1c(F)cccc1Cl)c1ccncc1 | 710288 | [N][#C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=N][C][=C][Ring1][=Branch1] | c14c(F)cccc1Cl.c15ccncc1.N#CC35.C24=O.N23 |
CCOc1ccc(C2=CCN(C(=O)Cn3ccccc3=O)CC2)cc1 | 1742098 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c16ccc(C2=CCN4CC2)cc1.n17ccccc1=O.C4(=O)C7.CC5.O56 |
COCc1ccc(C2CCCN2C(=O)NCc2nc(C)no2)o1 | 1551341 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | c17ccc9o1.C19CCCN13.c18nc(C)no1.C34=O.CO5.C57.N46.C68 |
Cc1n[nH]c(C)c1N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 | 776991 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][C][Ring1][#C] | Cc1n[nH]c(C)c14.N14CCN3CC1.c15ccc(=O)[nH]c1.C35=O |
CCNC(=O)C(C)NS(=O)(=O)c1ccc(NC)cc1 | 721526 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][N][C][C][=C][Ring1][Branch2] | S5(=O)(=O)c1ccc6cc1.C2(=O)C4C.CC3.N23.N45.N6C |
NC(=O)CCNC(=O)CC(c1ccccc1)c1ccccc1 | 557205 | [N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CC45.c14ccccc1.c15ccccc1.NC(=O)CC3.N23 |
COc1ccc(NC(=O)CCc2nc(-c3cccnc3)no2)cc1 | 1771431 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c15ccc6cc1.c17nc8no1.c18cccnc1.C4(=O)CC7.CO5.N46 |
CSc1cccc(-c2ccc(CC(N)=O)cc2)c1 | 1506545 | [C][S][C][=C][C][=C][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][=C][Ring1][S] | c14cccc5c1.c15ccc3cc1.C3C(N)=O.CS4 |
COCC(C)NC(=O)COc1cc(N)ccc1C | 1659853 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C] | c15cc(N)ccc1C.C3C6C.C2(=O)C4.CO3.N26.O45 |
COc1ccc(S(=O)(=O)Oc2ccccc2Cl)cc1OC | 285033 | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][P][O][C] | c13ccc(S(=O)(=O)O4)cc15.c14ccccc1Cl.CO3.O5C |
CCC(O)CN1CCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1 | 955187 | [C][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] | c16ccc(C#N)cn1.N14CCN3CC1.CCC(O)C4.C3(=O)C5.N56C |
CC(C)(C)c1nnc(CN2CCN(c3cccc(Cl)c3)CC2)o1 | 391935 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][O][Ring2][Ring1][Ring1] | N14CCN5CC1.c15cccc(Cl)c1.c16nnc7o1.CC6(C)C.C47 |
CC(=O)Nc1cccc(OC(=O)Cc2ccc(C)s2)c1 | 1578467 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring1][S] | c16cccc5c1.c17ccc(C)s1.C3(=O)C7.CC4=O.N46.O35 |
O=C(NCc1ccccn1)N1CCOCC1C1CC1 | 1338438 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | N13CCOCC16.c15ccccn1.O=C23.C16CC1.N24.C45 |
C=CCn1nnc(NC(=O)COc2ccc(C(C)C)cc2)n1 | 1607116 | [C][=C][C][N][N][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | c15ccc8cc1.n17nnc6n1.C3(=O)C4.C=CC7.C8(C)C.N36.O45 |
CC1(C(=O)Oc2cccc(N3CCCC3=O)c2)CC1(Cl)Cl | 746431 | [C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][C][Ring2][Ring1][C][Branch1][C][Cl][Cl] | c15cccc7c1.CC16CC1(Cl)Cl.N17CCCC1=O.C46=O.O45 |
O=C(Nc1cccnc1)N1CCN(C(=O)c2cccc(O)c2)CC1 | 824682 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][#C] | N14CCN5CC1.c17cccc(O)c1.c16cccnc1.O=C34.C57=O.N36 |
Cc1cnc2c(S(=O)(=O)N3CCCC3)cccc2c1 | 786241 | [C][C][=C][N][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][C][Ring1][=C][=C][Ring2][Ring1][C] | Cc1cnc2c(S4(=O)=O)cccc2c1.N14CCCC1 |
CCn1cc(C(C)NC(=O)Nc2ccc3c(c2)OCO3)c(C)n1 | 37516 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] | c17ccc2c(c1)OCO2.n18cc9c(C)n1.C69C.C45=O.CC8.N46.N57 |
COc1ccc(C(=O)NCC#Cc2ccc(NC(C)=O)cc2)cc1 | 1522779 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | C6C#Cc1ccc7cc1.c15ccc8cc1.C38=O.C4(C)=O.CO5.N36.N47 |
CC(=O)Nc1ccc(C(=O)COC(=O)c2cccc(F)c2)c(F)c1 | 150943 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring1][Ring2] | c16ccc7c(F)c1.c18cccc(F)c1.C7(=O)C5.CC4=O.C38=O.N46.O35 |
CCc1nnc(NC(=O)C(NC(=O)C2CCCCC2)C(C)C)s1 | 383056 | [C][C][C][=N][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][S][Ring2][Ring1][Branch1] | C3(=O)C5C(C)C.c18nnc6s1.C17CCCCC1.C47=O.CC8.N36.N45 |
COC1CCCC1NS(=O)(=O)c1ccccc1Br | 718850 | [C][O][C][C][C][C][C][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | S3(=O)(=O)c1ccccc1Br.C12CCCC14.CO2.N34 |
CSc1ccccc1NC(=O)COc1ccc(C(C)=O)cc1 | 186671 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | c17ccccc15.c14ccc6cc1.C2(=O)C3.C6(C)=O.CS7.N25.O34 |
O=C(NCCCOc1ccc(F)cc1)c1ccoc1 | 1836814 | [O][=C][Branch1][P][N][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][O][C][=Ring1][Branch1] | c14ccc(F)cc1.c16ccoc1.C5CC3.O=C26.N25.O34 |
CC(C(=O)NCc1ccccc1)N1CCOC(C)(C)C1 | 1630136 | [C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | N13CCOC(C)(C)C1.c15ccccc1.CC3C2=O.N24.C45 |
COCCN(C)C(C#N)c1ccc(OC)cc1OC | 553804 | [C][O][C][C][N][Branch1][C][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C] | c17ccc3cc14.C67C#N.C2C5.N56C.CO2.O3C.O4C |
COc1ccc(C2OCC(CO)(CO)CO2)cc1 | 17004 | [C][O][C][=C][C][=C][Branch1][P][C][O][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O][Ring1][#Branch2][C][=C][Ring1][S] | C16OCC45CO1.c13ccc6cc1.CO3.C4O.C5O |
COc1cc(C#N)ccc1OCC(=O)c1cccs1 | 92058 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c13cc(C#N)ccc14.c15cccs1.C2C5=O.CO3.O24 |
O=C(NCc1csc(=O)[nH]1)c1scnc1C1CC1 | 1911352 | [O][=C][Branch1][=N][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c15csc(=O)[nH]1.c14scnc16.O=C24.C16CC1.N23.C35 |
CC(c1ccncc1)N(C)C(=O)NCC1CCOC1 | 691344 | [C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1] | c17ccncc1.C16CCOC1.CC47.N24C.C23=O.N35.C56 |
Cc1cc(Cl)ccc1NC(=O)CCCNC(=O)c1ccsc1 | 1788200 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | Cc1cc(Cl)ccc15.C2(=O)CCC4.c16ccsc1.C36=O.N25.N34 |
O=C(c1ccnc(F)c1)N1CCc2sccc2C1 | 547457 | [O][=C][Branch1][N][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N13CCc2sccc2C1.c14ccnc(F)c1.O=C34 |
CCOc1ccccc1NC(=O)N1CCC2(CCCN(C)C2=O)C1 | 918342 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][Ring1][N] | N14CCC2(CCCN(C)C2=O)C1.c16ccccc17.C34=O.CC5.O56.N37 |
CCN(CC)C(=O)CNC(c1ccccc1)C(C)C | 1535283 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | c17ccccc1.C67C(C)C.C2(=O)C5.N234.CC3.C4C.N56 |
Fc1ccc(-c2n[nH]cc2CNCc2noc(C3CCCO3)n2)cc1 | 758654 | [F][C][=C][C][=C][Branch2][Ring1][O][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][=N][O][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2] | Fc1ccc9cc1.c19n[nH]cc17.c16noc8n1.C18CCCO1.C47.N45.C56 |
COc1ccccc1CCNC(=O)Nc1c(C)cnn1C(C)C1CC1 | 1752108 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=N][N][Ring1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][Ring1] | c14ccccc19.c16c(C)cnn17.C9C5.C23=O.C78C.C18CC1.CO4.N25.N36 |
O=C(CCSc1ccccn1)NCc1ccc(-n2cccn2)cc1 | 1295661 | [O][=C][Branch1][N][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.c18ccccn1.O=C3CC5.n17cccn1.S58.N34.C46 |
COc1ccccc1Nc1nnc(SCC#N)s1 | 78090 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][Branch1][S][C][C][#N][S][Ring1][=Branch2] | c12ccccc15.c14nnc6s1.C3C#N.CO2.N45.S36 |
Cc1ccsc1CNC(=O)NC1CC1c1ccccc1 | 1659542 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccsc16.c17ccccc1.C15CC17.C23=O.C46.N24.N35 |
CSc1ccccc1NC(=O)COc1ccc2c(c1)CCC(=O)N2 | 441791 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c15ccc2c(c1)CCC(=O)N2.c17ccccc16.C3(=O)C4.CS7.N36.O45 |
COc1cc(NC(=O)c2cc3n(n2)CCCO3)cc(OC)c1OC | 1394520 | [C][O][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c15cc8cc6c17.c19cc2n(n1)CCCO2.C49=O.CO5.N48.O6C.O7C |
CCNC(=O)N1CCC(Oc2nc3ccccc3s2)CC1 | 690881 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][S] | c16nc2ccccc2s1.N15CCC7CC1.C45=O.CC8.N48.O67 |
COCCN(Cc1cnn(C)c1)C(=O)Nc1cnn(C)c1 | 1751841 | [C][O][C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c18cnn(C)c1.c17cnn(C)c1.C4C5.N256.C23=O.CO4.C68.N37 |
CCn1cc(C(=O)Cn2c(C)nc3ccccc32)c2ccccc21 | 201903 | [C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n15cc4c2ccccc21.n16c(C)nc2ccccc21.C4(=O)C6.CC5 |
CS(=O)(=O)N1CCN(C(=O)Cc2ccccc2F)CC1 | 680075 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S] | N14CCN3CC1.c15ccccc1F.CS4(=O)=O.C3(=O)C5 |
CN(Cc1ccc2c(c1)OCO2)C(=O)Nc1ccccc1 | 298470 | [C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc2c(c1)OCO2.c16ccccc1.CN35.C34=O.C57.N46 |
Cc1ccccc1OC(=O)C1CCN(C(=O)c2ccoc2)CC1 | 596087 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N] | Cc1ccccc15.C16CCN4CC1.c17ccoc1.C36=O.C47=O.O35 |
CCOc1ncccc1NC(=O)NCC(O)c1ccccc1OC | 534922 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c15ncccc18.c19ccccc16.C7C9O.C23=O.CC4.O45.N28.N37.O6C |
C#CCNC(=O)c1ccccc1SCc1ccc(C#N)cc1 | 825558 | [C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c16ccc(C#N)cc1.c15ccccc17.C#CC3.C25=O.N23.S47.C46 |
O=C(C1CCC1)N1CCc2onc(COc3cccnc3)c2C1 | 1519060 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][C][O][N][=C][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][=N][C][Ring1][P] | N14CCc2onc8c2C1.c16cccnc1.C17CCC1.O=C47.C58.O56 |
CC1CCN(C(=O)COC(=O)c2[nH]nc3ccccc23)CC1 | 83727 | [C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][NH1][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | c17[nH]nc2ccccc12.CC1CCN5CC1.C5(=O)C6.C47=O.O46 |
COc1ccc(C)cc1N1CCC(C(=O)NCC2CC2)C1=O | 454703 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][N][=O] | c14ccc(C)cc18.N18CCC6C1=O.C36=O.C17CC1.CO4.N35.C57 |
Cc1nc(CNC(=O)Nc2ccc(OCC(C)C)nc2)c(C)s1 | 1914640 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][N][=C][Ring1][O][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | Cc1nc9c(C)s1.c18ccc6nc1.C5C(C)C.C34=O.C79.N37.N48.O56 |
CCC(O)CN1CCN(C(=O)C(C)c2cc(C)oc2C)CC1 | 955465 | [C][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][C][Ring1][P] | N14CCN3CC1.c15cc(C)oc1C.CCC(O)C4.C3(=O)C5C |
CC(C)CCN1C(=O)Cn2cccc2C1C(=O)NC1CCCCC1C | 106324 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C] | N15C(=O)Cn2cccc2C1C3=O.C14CCCCC1C.CC(C)CC5.N34 |
Nc1cc(F)ccc1NC(=O)CN1CCCc2ccccc21 | 354052 | [N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N14CCCc2ccccc21.Nc1cc(F)ccc15.C3(=O)C4.N35 |
Cc1cc(C(N)=O)ccc1NC(=O)CN(C)S(C)(=O)=O | 563909 | [C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1cc6ccc15.C2(=O)C3.S4(C)(=O)=O.C6(N)=O.N34C.N25 |
CCn1cc(NCc2cccc3cnccc23)cn1 | 830923 | [C][C][N][C][=C][Branch1][P][N][C][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][Ring1][P] | c17cccc2cnccc12.n16cc5cn1.CC6.N45.C47 |
CC(c1ccc(F)cc1)N(C)C(=O)Nn1cnc2ccccc21 | 206298 | [C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | C3(=O)Nn1cnc2ccccc21.c15ccc(F)cc1.CC45.N34C |
O=C(Nc1c(F)cccc1OCc1ccccc1)NC1CCOC1 | 1463490 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][O][C][Ring1][Branch1] | c16c5cccc1F.c18ccccc1.C17CCOC1.O=C23.N26.O45.C48.N37 |
CC(C)COc1ccc(-c2cc(CO)c(=O)n(C)n2)cc1 | 1243840 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][#Branch2][C][=C][Ring1][S] | c16cc5c(=O)n(C)n1.c14ccc6cc1.CC(C)C3.O34.C5O |
CN(C)S(=O)(=O)c1ccc(CS(=O)(=O)c2ccccn2)o1 | 1717869 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][O][Ring1][#C] | C4S(=O)(=O)c1ccccn1.S3(=O)(=O)c1ccc4o1.CN3C |
COc1cc(C(=O)N(Cc2cccs2)C2CC2)cc(OC)c1C | 410143 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][C] | c14cc8cc5c1C.c19cccs1.C38=O.N367.C17CC1.CO4.C69.O5C |
CN(Cc1ccccc1)C(=O)CCOc1ccccc1N | 523762 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | c14ccccc1N.c16ccccc1.C2(=O)CC3.CN25.C56.O34 |
COc1ccnc(NC(=O)C2COc3ccc(OC)cc3C2)c1 | 1370822 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][=C][Ring2][Ring1][Branch1] | C18COc2ccc6cc2C1.c15ccnc7c1.C48=O.CO5.N47.O6C |
CCOc1ncccc1NC(=O)C(C)n1cccn1 | 640250 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1] | c14ncccc15.C2(=O)C6C.n16cccn1.CC3.O34.N25 |
CC(c1nc2ccc(F)cc2[nH]1)N1CCN(CCO)CC1 | 1065990 | [C][C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c15nc2ccc(F)cc2[nH]1.N13CCN4CC1.CC35.C4CO |
CCOc1ncccc1CN1Cc2ncccc2C1=O | 1682613 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | N15Cc2ncccc2C1=O.c14ncccc16.CC3.O34.C56 |
CNC(=O)C(CC(C)C)NC(=O)c1cccc(Oc2ccncc2)c1 | 995813 | [C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][=N] | C3(=O)C7CC(C)C.c18cccc5c1.c16ccncc1.C48=O.CN3.N47.O56 |
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