SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CN(C)C(=O)C(Cc1ccccc1)NC(=O)Cc1ccc[nH]1 | 1337131 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1] | C2(=O)C4C6.c16ccccc1.c15ccc[nH]1.C3(=O)C5.CN2C.N34 |
COc1ccc(Br)cc1CNC(=O)c1ccncc1 | 806059 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13ccc(Br)cc16.c15ccncc1.C25=O.CO3.C46.N24 |
Cc1cc(CNC(=O)COc2ccc3c(c2)CCC3)ccc1F | 210716 | [C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][F] | c16ccc2c(c1)CCC2.Cc1cc8ccc1F.C4(=O)C5.C78.N47.O56 |
O=C(Cc1ccc[nH]1)N1CCC(Nc2ccccc2)CC1 | 1376646 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N13CCC5CC1.c14ccccc1.c16ccc[nH]1.O=C3C6.N45 |
CCOc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1 | 106833 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][C][=Branch1][=N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][S][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc(C2=Nn3c6nnc3SC2)cc1.c16ccco1.CC4.O45 |
CCCC(C)NC(=O)C(C)Sc1nnc(-c2ccncc2)o1 | 1541365 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O] | c16nnc7o1.c17ccncc1.CCCC4C.C3(=O)C5C.N34.S56 |
N#Cc1ccc(C(=O)N2CCC(O)(C(F)(F)F)C2)cc1 | 1020442 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | N#Cc1ccc4cc1.N13CCC5(O)C1.C5(F)(F)F.C34=O |
Cn1cc(NC(=O)c2nn(-c3ccccc3)c3c2CCC3)cn1 | 381427 | [C][N][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][Ring1][Branch1][C][=N][Ring2][Ring1][=Branch1] | c16nn7c2c1CCC2.Cn1cc5cn1.c17ccccc1.C46=O.N45 |
CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCCCC2CC)c1 | 391175 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][P] | S5(=O)(=O)c1ccc(C)c6c1.N13CCCCC17.C36=O.CC4.N45.C7C |
Cc1cc(C2CCN(C(=O)C3CCC3)CC2)ccn1 | 1026152 | [C][C][=C][C][Branch2][Ring1][Branch1][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][N][=C][C][=N][Ring2][Ring1][C] | Cc1cc6ccn1.C16CCN4CC1.C15CCC1.C45=O |
CC(C)c1cc(C(=O)N2CCC(C)(O)C(O)C2)nc2ncnn12 | 1506293 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][=N][C][=N][C][=N][N][Ring2][Ring1][Ring2][Ring1][Branch1] | c15cc4nc2ncnn12.N13CCC(C)(O)C(O)C1.CC5C.C34=O |
CCOC(=O)c1csc(NC(=O)CC2CCCC2)n1 | 69180 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][=N][Ring1][=C] | c17csc6n1.C18CCCC1.C4(=O)C8.C37=O.CC5.O35.N46 |
COc1ccccc1Sc1ccccc1C(=O)N(C)C | 21346 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C] | c13ccccc15.c16ccccc14.C24=O.N2(C)C.CO3.S56 |
O=C(CCN1CCOC2CCCCC21)Nc1ccc2c(c1)OCO2 | 1124743 | [O][=C][Branch1][P][C][C][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | N14CCOC2CCCCC21.c15ccc2c(c1)OCO2.O=C3CC4.N35 |
Cc1nn(C)c(C)c1CCC(=O)OCc1nc(-c2ccccc2)no1 | 216055 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | Cc1nn(C)c(C)c16.c15nc7no1.c17ccccc1.C6CC3=O.O34.C45 |
COC(=O)CCc1cc(Cl)c(OC)c(Cl)c1 | 1723608 | [C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][#Branch2] | c14cc(Cl)c3c(Cl)c1.C2(=O)CC4.CO2.O3C |
CC(C(=O)Nc1ccccc1Cl)N1CCN(S(C)(=O)=O)CC1 | 1802602 | [C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | c15ccccc1Cl.N13CCN4CC1.CC3C2=O.S4(C)(=O)=O.N25 |
Cc1ccc(C)n1NS(=O)(=O)c1ccccc1 | 32186 | [C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccc(C)n1NS(=O)(=O)c1ccccc1 |
CN(C)S(=O)(=O)c1cccc(COC(=O)C2(C#N)CCCC2)c1 | 1802981 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][=C][Ring1][P] | S5(=O)(=O)c1cccc7c1.C16(C#N)CCCC1.CN5C.C36=O.C47.O34 |
COCC(=O)NC(c1ccc2c(c1)OCCO2)C(C)C | 435908 | [C][O][C][C][=Branch1][C][=O][N][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][C][C] | c16ccc2c(c1)OCCO2.C56C(C)C.C4C3=O.CO4.N35 |
Cc1csc(NC(=O)c2ccc(Cn3cncn3)cc2)n1 | 1608371 | [C][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring2] | c16ccc8cc1.Cc1csc5n1.n17cncn1.C46=O.N45.C78 |
CCSc1ccc(Cl)cc1C(=O)N1CCCN(C(C)=O)CC1 | 1725724 | [C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][#Branch2] | c16ccc(Cl)cc15.N12CCCN3CC1.C25=O.C3(C)=O.CC4.S46 |
CCC(C)NC(=O)COc1nc(C)nc2oc(C)c(C)c12 | 445949 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=N][C][Branch1][C][C][=N][C][O][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][N][=Ring1][#Branch1] | c15nc(C)nc2oc(C)c(C)c12.CCC6C.C3(=O)C4.N36.O45 |
COC(=O)C1(C)CCN(C(=O)c2cc(C)ccc2C)C1 | 1339392 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring1][S] | c16cc(C)ccc1C.C15(C)CCN4C1.C35=O.C46=O.CO3 |
COC(=O)c1cccc(NC(=O)CNC(=O)c2cccs2)c1 | 283982 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][C] | c19cccc7c1.c18cccs1.C4(=O)C6.C39=O.C58=O.CO3.N47.N56 |
O=C(c1cnc(-c2ccccc2F)s1)N1CCOCC1C1CC1 | 1370106 | [O][=C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16ccccc1F.N13CCOCC15.c14cnc6s1.O=C34.C15CC1 |
COC(=O)C(CO)NC(=O)Cc1csc2nc(C)cn12 | 195246 | [C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][=C][S][C][=N][C][Branch1][C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c16csc2nc(C)cn12.C3(=O)C5CO.C4(=O)C6.CO3.N45 |
CCS(=O)(=O)c1ccc(N2CCC(C)CC2)cc1N | 576722 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][N] | CCS(=O)(=O)c1ccc3cc1N.N13CCC(C)CC1 |
Cc1cc2ccccc2n1CC(=O)NCc1ccnc(-n2cccn2)c1 | 1831878 | [C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O] | Cc1cc2ccccc2n15.c16ccnc7c1.n17cccn1.C5C3=O.N34.C46 |
OC1CCN(c2ccc(-c3nc(C4CC4)no3)cn2)C1 | 1798340 | [O][C][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][=N][Ring1][=C][C][Ring2][Ring1][Ring1] | c15ccc7cn1.OC1CCN5C1.c17nc6no1.C16CC1 |
Cc1ccc(C)c(CC(=O)Oc2cccc(C(=O)NC3CC3)c2)c1 | 1109747 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N][=C][Ring2][Ring1][#Branch1] | Cc1ccc(C)c9c1.c16cccc8c1.C9C4=O.C58=O.C17CC1.O46.N57 |
Cc1nc(CCNC(=O)CCC2Cc3ccccc3NC2=O)cs1 | 414244 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][=C][S][Ring2][Ring1][#Branch1] | C17Cc2ccccc2NC1=O.Cc1nc6cs1.C4(=O)CC7.C6C5.N45 |
O=C(c1ccccc1F)N1CCCC(c2nc3ccccc3o2)C1 | 374318 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring1][#C] | c16nc2ccccc2o1.c15ccccc1F.N14CCCC6C1.O=C45 |
CC1(NC(=O)Cn2nc3ccccn3c2=O)Cc2ccccc2C1 | 1744019 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | CC15Cc2ccccc2C1.n16nc2ccccn2c1=O.C4(=O)C6.N45 |
COc1cccc(-c2cc(C(=O)Nc3cc(F)ccc3F)n[nH]2)c1 | 725913 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=N][NH1][Ring1][S][=C][Ring2][Ring1][=Branch1] | c16cc(F)ccc1F.c15cccc8c1.c18cc7n[nH]1.C47=O.CO5.N46 |
Cc1c(C(=O)NCCCc2cc(N)n(-c3ccccc3)n2)cnn1C | 375329 | [C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][=C][Branch1][C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][C][=N][N][Ring2][Ring1][#Branch1][C] | Cc1c6cnn1C.c17cc(N)n8n1.c18ccccc1.C5CC7.C46=O.N45 |
CC(=O)NCC(=O)NC(c1ccccc1)c1cccc(F)c1 | 1308022 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c17cccc(F)c1.c16ccccc1.C4C3=O.CC2=O.C567.N24.N35 |
O=C(Cc1cccc(F)c1F)NCCc1c[nH]c2ccc(F)cc12 | 1300784 | [O][=C][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c16c[nH]c2ccc(F)cc12.c15cccc(F)c1F.O=C3C5.C4C6.N34 |
Cc1cc(F)ccc1NC(=O)CCc1ccc(S(N)(=O)=O)cc1 | 309019 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(N)(=O)=O)cc1.Cc1cc(F)ccc13.C2(=O)CC4.N23 |
CCSc1nnc(N)n1C(CC)C(=O)Nc1nc(C)c(C)s1 | 1642291 | [C][C][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1] | c16nnc(N)n15.c14nc(C)c(C)s1.C5(CC)C2=O.CC3.S36.N24 |
COc1nonc1NC(=O)C(C(F)(F)F)C(F)(F)F | 81786 | [C][O][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | C2(=O)C(C(F)(F)F)C(F)(F)F.c13nonc14.CO3.N24 |
CCCCCC(=O)Nc1ccc(F)c(C(N)=O)c1 | 1631557 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | c13ccc(F)c4c1.CCCCCC2=O.C4(N)=O.N23 |
COc1ccc(Cc2nn3c(C)nnc3s2)cc1OC | 55411 | [C][O][C][=C][C][=C][Branch1][P][C][C][=N][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][S][O][C] | c16nn2c(C)nnc2s1.c14ccc7cc15.CO4.C67.O5C |
O=c1onc(-c2ncccn2)n1Cc1csc(C2CCCC2)n1 | 930736 | [O][=C][O][N][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C][=C][S][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2] | O=c1onc5n13.c15ncccn1.c14csc6n1.C16CCCC1.C34 |
CCC(OC)C(=O)Nc1ccc(OCC(F)(F)F)nc1 | 689427 | [C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N] | c16ccc5nc1.CCC3C2=O.C4C(F)(F)F.O3C.N26.O45 |
CCC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCCCC2)cs1 | 614665 | [C][C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][S][Ring1][=N] | S5(=O)(=O)c1cc6cs1.N13CCCCC1.CCC4(C)C.C36=O.N45 |
CCOC(C)C(=O)N=c1[nH]c2cc(F)ccc2n1CC | 1758229 | [C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C] | C4(C)C(=O)N=c1[nH]c2cc(F)ccc2n15.CC3.O34.C5C |
CS(=O)(=O)NCCC(=O)Nc1ccc(Cl)c(F)c1 | 816075 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(Cl)c(F)c1.C3CC2=O.CS4(=O)=O.N34.N25 |
CCOC(=O)c1nnsc1NC(=O)c1cc(F)cc(F)c1 | 439270 | [C][C][O][C][=Branch1][C][=O][C][N][=N][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c17cc(F)cc(F)c1.c16nnsc15.C26=O.C37=O.CC4.O24.N35 |
NS(=O)(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1 | 1598319 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=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][Ring2][Ring1][C] | NS(=O)(=O)c1cccc6c1.c15ccc(Cl)cc1.C3(=O)C4.N36.O45 |
Cn1cnc2cc(C(=O)N3CCc4cc(F)ccc4C3)ccc21 | 1423714 | [C][N][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | N15CCc2cc(F)ccc2C1.Cn1cnc2cc6ccc21.C56=O |
CNC(=O)C(C)OC(=O)c1c(C)cc(=O)oc1C | 645392 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C] | c15c(C)cc(=O)oc1C.C3(=O)C4C.C25=O.CN3.O24 |
CCCn1nccc1NC(=O)c1sc(C)cc1OC(F)F | 1069970 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][O][C][Branch1][C][F][F] | c15sc(C)cc13.n16nccc14.O3C(F)F.CCC6.C25=O.N24 |
CCOCCCNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 | 254237 | [C][C][O][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=C][Ring1][N] | S6(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1.C4CC5.CC3.O34.N56 |
O=C(CSc1ccc(-c2ccccn2)nn1)Nc1ccccc1F | 294227 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=N][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccc7nn1.c15ccccc1F.c17ccccn1.O=C3C4.S46.N35 |
O=C(Nc1ccccc1Cl)c1cnn2cccnc12 | 1771112 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1] | c15cnn2cccnc12.c14ccccc1Cl.O=C35.N34 |
O=C(NCc1ccc(-n2cccn2)nc1)C1CCCCC1 | 233406 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1] | c16ccc7nc1.C15CCCCC1.n17cccn1.O=C35.N34.C46 |
COC(=O)C1(N(C)C(=O)c2ccc(F)c(F)c2)CCCCC1 | 1324694 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][C][Ring2][Ring1][C] | c17ccc(F)c(F)c1.C156CCCCC1.C36=O.N45C.C47=O.CO3 |
CC(Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1-n1cncn1 | 375106 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1] | c15cc(Cl)ccc16.c14ccccc1.CC3C2=O.n16cncn1.O34.N25 |
N#Cc1ncn(CCCOc2ccc3ccccc3c2)c1C#N | 1563804 | [N][#C][C][N][=C][N][Branch2][Ring1][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Ring2][Ring1][Ring1][C][#N] | c15ccc2ccccc2c1.N#Cc1ncn6c1C#N.C6CC4.O45 |
COc1cc(C)ccc1OCC(=O)NC1c2ccccc2CC1O | 1559247 | [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][Ring1][=Branch1][C][C][Ring1][=Branch2][O] | N3C1c2ccccc2CC1O.c15cc(C)ccc16.C4C3=O.CO5.O46 |
CCC(=O)N1CCc2ccc(NC(=O)C3CCCCC3)cc2C1 | 185451 | [C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][Ring1] | N14CCc2ccc6cc2C1.C17CCCCC1.CCC4=O.C57=O.N56 |
OCCn1c(-c2ccccc2)nc2cc(Cl)cnc21 | 793521 | [O][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][Ring1][S] | n13c4nc2cc(Cl)cnc21.c14ccccc1.OCC3 |
CC1CC1C(=O)N(C)CCOc1ccccc1F | 598215 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1F.CC1CC16.C26=O.N25C.C5C3.O34 |
CCOCC1CCCN(C(=O)Nc2nccs2)C1 | 1046760 | [C][C][O][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][=C] | C18CCCN3C1.c17nccs1.C34=O.CC5.O56.C68.N47 |
CCCNC(=O)c1ccc(S(=O)(=O)CC)cc1 | 695826 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][Ring1][O] | c14ccc(S(=O)(=O)CC)cc1.CCC3.C24=O.N23 |
CCn1c(SCC(=O)Nc2sccc2C#N)nnc1C1CC1 | 1602175 | [C][C][N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N][=N][N][=C][Ring1][P][C][C][C][Ring1][Ring1] | n16c7nnc18.c15sccc1C#N.C4C3=O.C18CC1.CC6.S47.N35 |
CC(C)(C)n1nc(C2CC2)cc1C(=O)OCC(N)=O | 769229 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][Branch1][C][N][=O] | n16nc7cc15.CC6(C)C.C4C(N)=O.C17CC1.C35=O.O34 |
Cc1ccc(-c2nnn(-c3ccccc3O)c2N)c(C)c1 | 1086794 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][N][N][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5c(C)c1.c15nnn4c1N.c14ccccc1O |
COc1ccc(C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)cn1 | 1782885 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][Ring2][Ring1][#Branch1] | c15cc8ccc16.c14ccc7cn1.N16CCCC1.C37=O.C8(N)=O.CO4.N35 |
CCOC(=O)c1ccccc1NC(=O)c1ccoc1C | 31870 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C] | c16ccccc15.c17ccoc1C.C26=O.C37=O.CC4.O24.N35 |
Cc1c(C(=O)OCC2CCCO2)oc2ccccc12 | 795872 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][O][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | Cc1c5oc2ccccc12.C16CCCO1.C35=O.O34.C46 |
Cc1cc(N(C)S(=O)(=O)c2ccc(F)cc2)ccc1N | 1121425 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][N] | S3(=O)(=O)c1ccc(F)cc1.Cc1cc4ccc1N.N34C |
CC(C)c1cccc2c1OCC(CN1CCOCC1)C2N | 837816 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][N] | c15cccc2c1OCC4C2N.N13CCOCC1.CC5C.C34 |
O=C(NC1CCCCC1)c1cc2cccc3c2n(c1=O)CCC3 | 51419 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][Ring1][#Branch2][=O][C][C][C][Ring1][Branch2] | c16cc2cccc3c2n(c1=O)CCC3.C15CCCCC1.O=C46.N45 |
CCOCc1ccccc1CNC(=O)c1ccc(C(=O)N(C)C)cc1 | 1126750 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O] | c19ccccc1%10.c17ccc8cc1.C27=O.C38=O.N3(C)C.CC4.O45.C59.C6%10.N26 |
COc1ccc(-c2nc(CNC(=O)C(C)(C)C)no2)cc1 | 862299 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c14ccc7cc1.c17nc6no1.C3(=O)C(C)(C)C.CO4.C56.N35 |
CC(=O)c1cc(C(=O)Nc2ccc3c(c2)CCC3)n(C)c1 | 278127 | [C][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=Ring2][Ring1][C] | c15ccc2c(c1)CCC2.c17cc6n(C)c1.CC7=O.C46=O.N45 |
COc1ccc(NC(=O)CSc2nn3cnnc3s2)cc1 | 821147 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][N][C][=N][N][=C][Ring1][Branch1][S][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c18nn2cnnc2s1.c15ccc7cc1.C4(=O)C6.CO5.N47.S68 |
CC(C)c1nc(CNc2nncc(-c3cccc(F)c3)n2)cs1 | 220586 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch2][C][N][C][=N][N][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][=N][=C][S][Ring2][Ring1][Ring2] | c15nncc8n1.c18cccc(F)c1.c16nc7cs1.CC6C.C47.N45 |
O=C(CC1CCCC1)NCCNC(=O)Nc1cc(F)ccc1F | 939988 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c17cc(F)ccc1F.C18CCCC1.O=C2C8.C5C6.C34=O.N25.N36.N47 |
CC1CC(C)CN(C(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)C1 | 401131 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][C][Ring2][Ring1][Ring2] | c14ccc(Cl)c(S(C)(=O)=O)c1.CC1CC(C)CN3C1.C34=O |
CC1c2cc(F)ccc2CCN1C(=O)C1CCCOC1 | 1456458 | [C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][Ring1][O][C][=Branch1][C][=O][C][C][C][C][O][C][Ring1][=Branch1] | CC1c2cc(F)ccc2CCN13.C14CCCOC1.C34=O |
CCc1ccsc1C(=O)NCCC(=O)Nc1cccnc1 | 898011 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17ccsc16.c15cccnc1.C4CC3=O.C26=O.CC7.N24.N35 |
COc1cccc(C(=O)Nc2cccnc2-n2ccnc2C)c1 | 627626 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c14cccc6c1.c15cccnc17.n17ccnc1C.C36=O.CO4.N35 |
O=C(Cn1cc(C(F)(F)F)ccc1=O)NCCc1ccccc1 | 1766930 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n14cc5ccc1=O.c16ccccc1.O=C2C4.C5(F)(F)F.C3C6.N23 |
Cc1c(C(=O)NCCc2ccccc2)nc2ccc(Cl)cn12 | 1169787 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring2][Ring1][Branch1][Ring1][#Branch1] | Cc1c5nc2ccc(Cl)cn12.c16ccccc1.C35=O.C4C6.N34 |
CCCCc1nnc(NC(=O)c2ccc(NC(N)=O)cc2)s1 | 1825874 | [C][C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][S][Ring2][Ring1][C] | c17ccc6cc1.c18nnc5s1.CCCC8.C37=O.C4(N)=O.N35.N46 |
CSc1nsc(SCC(=O)N(C)c2ccccc2)n1 | 1793048 | [C][S][C][=N][S][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P] | c16nsc7n1.c15ccccc1.C4C3=O.N35C.CS6.S47 |
CCC(C)OC(=O)CCc1nc2ccccc2s1 | 1583830 | [C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2ccccc2s1.C3(=O)CC5.CCC4C.O34 |
CCn1c(=O)oc2ccc(C(=O)Nc3ccc(C(C)=O)cc3)cc21 | 863462 | [C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] | n18c(=O)oc2ccc6cc21.c15ccc7cc1.C46=O.C7(C)=O.CC8.N45 |
COCC(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1 | 761919 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | S5(=O)(=O)c1ccccc1.N13CCCN5CC1.C4C3=O.CO4 |
CN(C)C(=O)CN(C)C(=O)C1CC1c1ccc(OC(F)(F)F)cc1 | 1580136 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | c17ccc4cc1.O4C(F)(F)F.C2(=O)C5.C16CC17.CN2C.N35C.C36=O |
COc1cc(C(C)=O)ccc1OCC(=O)Nc1cc(C)cc(C)c1 | 278450 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2] | c14cc7ccc15.c16cc(C)cc(C)c1.C3C2=O.C7(C)=O.CO4.O35.N26 |
O=S(=O)(c1c[nH]cn1)N1CCCC1c1ccccc1F | 463494 | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=S2(=O)c1c[nH]cn1.c13ccccc1F.N12CCCC13 |
CC(C)OC(=O)c1cc(-c2ccc3c(c2)OCCO3)n[nH]1 | 1258984 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][NH1][Ring1][#C] | c17ccc2c(c1)OCCO2.c16cc7n[nH]1.CC5C.C46=O.O45 |
CCN(CC)C(=O)COc1ccc(Br)cc1C | 33453 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C] | c14ccc(Br)cc1C.C2(=O)C3.N256.CC5.C6C.O34 |
O=C(CNC(=O)C1CCOC1)NCC1CCCC1 | 1836848 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][O][C][Ring1][Branch1][N][C][C][C][C][C][C][Ring1][Branch1] | C16CCOC1.C17CCCC1.O=C2C4.C36=O.N34.N25.C57 |
CS(=O)(=O)c1ccccc1S(=O)(=O)NCc1cscn1 | 724790 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1] | CS(=O)(=O)c1ccccc1S3(=O)=O.c14cscn1.N23.C24 |
CNC(=O)c1cccc(CCNC(=O)c2cn3cccnc3n2)c1 | 1886922 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c17cn2cccnc2n1.c18cccc9c1.C48=O.C9C6.C57=O.CN4.N56 |
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