SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCCc1n[nH]c(C2CN(C(C)C(=O)Nc3ncccn3)CCO2)n1 | 1105711 | [C][C][C][C][=N][NH1][C][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][O][Ring1][P][=N][Ring2][Ring1][=Branch1] | C18CN5CCO1.c17n[nH]c8n1.c16ncccn1.C5(C)C4=O.CCC7.N46 |
Cc1occc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 | 164572 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C] | c15cccc(S4(=O)=O)c1.Cc1occc16.N14CCCC1.C36=O.N35 |
Cc1ccccc1OCC(=O)NCc1ccccc1 | 8484 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccccc14.c16ccccc1.C3C2=O.O34.N25.C56 |
COc1cccc(-c2ccc(SCc3ccncc3)nn2)c1 | 113823 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][S][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=N][Ring1][=C][=C][Ring2][Ring1][Ring2] | c14cccc8c1.c18ccc7nn1.c16ccncc1.CO4.S57.C56 |
Cc1nc(C(C)(C)C)sc1C(=O)N(C)CC(=O)NC(C)(C)C | 811382 | [C][C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | Cc1nc7sc16.C7(C)(C)C.C4C3=O.C5(C)(C)C.C26=O.N24C.N35 |
O=C(CCSc1ncnc2nc[nH]c12)NCc1ccc(F)cc1 | 1733685 | [O][=C][Branch1][P][C][C][S][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ncnc2nc[nH]c12.c16ccc(F)cc1.O=C3CC5.S57.N34.C46 |
CC(C)(C)OC(=O)NC(C#N)c1c(F)cccc1Cl | 1663289 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c16c(F)cccc1Cl.CC4(C)C.C56C#N.C23=O.O24.N35 |
C=CCNC(=O)CN1C(=O)c2cc(OC)c(OC)cc2S1(=O)=O | 809147 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][S][Ring1][=C][=Branch1][C][=O][=O] | N17C(=O)c2cc4c5cc2S1(=O)=O.C3(=O)C7.C=CC6.N36.O4C.O5C |
CCc1ccc(NCC(=O)Nc2nnc(C(C)C)s2)cc1 | 313131 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c18ccc6cc1.c15nnc7s1.C4C3=O.C7(C)C.CC8.N46.N35 |
CC(C)(C)OC(=O)N1CCCN(CCn2cncn2)c2ccccc21 | 1216903 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | N14CCCN6c2ccccc21.n17cncn1.CC5(C)C.C34=O.C6C7.O35 |
CCNC(=O)Nc1ccc(-c2cn(C(F)F)nc2C)cc1 | 1505866 | [C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][N][=C][Ring1][Branch2][C][C][=C][Ring1][#C] | c16ccc8cc1.c18cn7nc1C.C34=O.C7(F)F.CC5.N35.N46 |
Cc1nc(CNC(=O)c2ccc(F)cc2)cs1 | 1799679 | [C][C][=N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][S] | c15ccc(F)cc1.Cc1nc6cs1.C35=O.C46.N34 |
CCC(=O)NCC(=O)Nc1nc(-c2c(C)[nH]c3ccccc23)cs1 | 604840 | [C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][P][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][S][Ring1][#C] | c18c(C)[nH]c2ccccc12.c17nc8cs1.CCC4=O.C6C5=O.N46.N57 |
c1csc(COCC2CCC3C2OCCN3Cc2ccoc2)n1 | 1517414 | [C][=C][S][C][Branch2][Ring1][=Branch2][C][O][C][C][C][C][C][C][Ring1][Branch1][O][C][C][N][Ring1][=Branch1][C][C][C][=C][O][C][=Ring1][Branch1][=N][Ring2][Ring1][#Branch1] | C18CCC2C1OCCN26.c1csc7n1.c19ccoc1.C47.O45.C58.C69 |
O=C(CCc1nc(-c2ccccc2Cl)no1)Nc1nc[nH]n1 | 1228047 | [O][=C][Branch2][Ring1][Branch1][C][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][Ring1][N][N][C][N][=C][NH1][N][=Ring1][Branch1] | c16ccccc1Cl.c15nc6no1.O=C3CC5.c14nc[nH]n1.N34 |
Cc1cc(C(O)COc2ccccc2)cc2c1NC(=O)C2C | 799373 | [C][C][=C][C][Branch1][#C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][Ring1][=Branch1][C] | Cc1cc5cc2c1NC(=O)C2C.c14ccccc1.C5(O)C3.O34 |
CCn1c(=O)n(CC(=O)NCCO)c2ccccc21 | 1535613 | [C][C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | n15c(=O)n6c2ccccc21.C6C3=O.C4CO.CC5.N34 |
COCCCN(C)C(=O)Cc1nc(-c2ccccc2)oc1C | 932458 | [C][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C] | c16nc7oc1C.c17ccccc1.C4CC5.C3(=O)C6.N35C.CO4 |
CCC(OC)C(=O)Nc1cccc(Cl)c1N(C)C | 689979 | [C][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Branch1][C][C][C] | c14cccc(Cl)c15.CCC3C2=O.N5(C)C.O3C.N24 |
N#Cc1ccc(NC(=O)CN2CCCCCC2=O)cc1 | 316688 | [N][#C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][C] | N#Cc1ccc4cc1.N15CCCCCC1=O.C3(=O)C5.N34 |
CC(C)CC(C(=O)N1CCc2ccccc21)N1CCCCC1=O | 1292436 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O] | N13CCc2ccccc21.CC(C)CC4C3=O.N14CCCCC1=O |
Cc1ccccc1CNC(=O)c1nnn(Cc2ccccc2)c1C | 543631 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C] | Cc1ccccc17.c15nnn6c1C.c18ccccc1.C35=O.C47.N34.C68 |
COC(=O)c1ccc(CNC(=O)NCc2ccc(OC)nc2)cc1 | 441086 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c19ccc%10cc1.c1%11ccc6nc1.C39=O.C45=O.CO3.C7%10.N47.N58.C8%11.O6C |
Cc1ccc(C)c(OC2CCN(S(=O)(=O)N3CCCC3)CC2)c1 | 945779 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][O][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1] | C14CCN(S(=O)(=O)N2CCCC2)CC1.Cc1ccc(C)c5c1.O45 |
CC(=O)c1ccc(NC(=O)c2ccn(C(C)=O)n2)cc1 | 61114 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][=O][N][=Ring1][Branch2][C][=C][Ring1][P] | c15ccn(C(C)=O)n1.c16ccc4cc1.CC6=O.C35=O.N34 |
N#Cc1c[nH]c(C(=O)Nc2ccn(-c3ncccc3Cl)n2)c1 | 1368786 | [N][#C][C][=C][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][N][=C][Ring2][Ring1][Ring2] | N#Cc1c[nH]c6c1.c17ncccc1Cl.c15ccn7n1.C46=O.N45 |
CC(C)COC1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1 | 765848 | [C][C][Branch1][C][C][C][O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Ring2] | n17cnc2ccccc2c1=O.C16CCN4CC1.CC(C)C5.C4(=O)C7.O56 |
CCCN(CCC)C(=O)Cn1c(C)ccc(C(C)=O)c1=O | 1637124 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][#Branch2][=O] | n16c(C)ccc5c1=O.C2(=O)C6.CCC3.N234.C4CC.C5(C)=O |
CNC(=O)c1ccc(CN(C(=O)c2ccccc2)C2CC2)cc1 | 1627549 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1] | c17ccc9cc1.c18ccccc1.C37=O.N456.C48=O.C16CC1.CN3.C59 |
CS(=O)(=O)NCC12COCC1CN(Cc1cccs1)C2 | 1500648 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][Branch1][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C] | C127COCC1CN4C2.c16cccs1.CS5(=O)=O.N35.C37.C46 |
COc1nn(C)cc1-c1nnc(SCc2cccc(F)c2)n1C | 230195 | [C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][=C][C] | c13nn(C)cc17.c17nnc6n1C.c15cccc(F)c1.CO3.S46.C45 |
COC(=O)CCCCNC(=O)c1ccc2ncsc2c1 | 1659796 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2ncsc2c1.C3(=O)CCCC5.C46=O.CO3.N45 |
Cc1ccc2oc(C(=O)N3CCN(C(=O)CCC(C)C)CC3)cc2n1 | 1865402 | [C][C][=C][C][=C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][C][Ring1][=N][=C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2] | Cc1ccc2oc6cc2n1.N14CCN5CC1.C5(=O)CCC(C)C.C46=O |
COc1ccccc1-n1cc(C(=O)N2CC(c3cccnc3)C2)cn1 | 1008340 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=N][Ring1][P] | c15ccccc17.n17cc6cn1.c18cccnc1.N14CC8C1.C46=O.CO5 |
O=C1CN(C(=O)C2(c3cccc(F)c3)CCC2)CCN1 | 442642 | [O][=C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][C][N][Ring2][Ring1][Ring1] | O=C1CN4CCN1.c16cccc(F)c1.C156CCC1.C45=O |
Cc1nc2n(n1)C(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)N2 | 420428 | [C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1] | Cc1nc2n(n1)C(CC3=O)C(=O)N2.c14cc(Cl)ccc1Cl.N34 |
CCOC(=O)Nc1ccc(Oc2cc(C)nc3ncnn23)cc1 | 944792 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][O][C][=C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][#Branch2][Ring1][Branch1][C][=C][Ring1][P] | c17cc(C)nc2ncnn12.c19ccc8cc1.C45=O.CC6.O46.N59.O78 |
O=C(NCc1nc2ccccc2n1CCc1ccccc1)C1CC1 | 521482 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c17nc2ccccc2n16.c18ccccc1.O=C35.C6C8.C15CC1.N34.C47 |
Cn1cccc1C(=O)N1CCN(CC(=O)Nc2ccccc2)CC1 | 984987 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | N13CCN5CC1.Cn1cccc17.c16ccccc1.C5C4=O.C37=O.N46 |
COc1ccc(-n2nncc2-c2cc(OC)c(OC)c(OC)c2)cc1 | 546986 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][N][=N][C][=C][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | c18cc4c5c6c1.c13ccc7cc1.n17nncc18.CO3.O4C.O5C.O6C |
CC(=O)Nc1ccc(Cl)cc1NC(=O)c1cnc2ccc(C)cn12 | 1388306 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1] | c17cnc2ccc(C)cn12.c15ccc(Cl)cc16.CC3=O.C47=O.N35.N46 |
Cc1ccccc1OCC(=O)N1CCN(c2ccccc2)CC1 | 68580 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | Cc1ccccc15.N13CCN6CC1.c16ccccc1.C4C3=O.O45 |
O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccccn1 | 59630 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccc3cc1.c15ccccn1.O3C(F)(F)F.O=C25.N24 |
Cc1ccc(Cl)cc1NC(=O)c1csnn1 | 177447 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1] | Cc1ccc(Cl)cc13.c14csnn1.C24=O.N23 |
O=S(=O)(c1cccs1)N1CCN2CC(OCC3CC3)CC2C1 | 1751326 | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][C][Ring1][=C] | N16CCN2CC5CC2C1.O=S6(=O)c1cccs1.C17CC1.O45.C47 |
CC(C)CC1(CNS(=O)(=O)Cc2ccon2)CCCC1 | 1315261 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][C][C][C][C][Ring1][S] | C167CCCC1.S4(=O)(=O)C5.c15ccon1.CC(C)C6.C37.N34 |
Cc1cc(NC(=O)c2cccc(NC(=O)NC(C)C)c2)no1 | 642321 | [C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring1][=N][=N][O][Ring2][Ring1][Branch1] | c19cccc8c1.Cc1cc7no1.C39=O.C45=O.C6(C)C.N37.N48.N56 |
CN(c1nc(CN2CC(=O)NC3CCCCC32)cs1)C1CC1 | 1324935 | [C][N][Branch2][Ring1][=N][C][=N][C][Branch2][Ring1][Ring1][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][Ring1][O][=C][S][Ring1][P][C][C][C][Ring1][Ring1] | N14CC(=O)NC2CCCCC21.c15nc7cs1.CN56.C16CC1.C47 |
COc1cccc(-c2c3c(=O)[nH]ccc3nc3nc(C)nn23)c1 | 525536 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Ring1][#Branch1][=N][C][=N][C][Branch1][C][C][=N][N][Ring1][#C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c15c2c(=O)[nH]ccc2nc2nc(C)nn12.c14cccc5c1.CO4 |
Cc1nc(-c2cnccn2)nc(OCC(=O)c2ccc(F)cc2)c1C | 1055889 | [C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1][C] | Cc1nc6nc4c1C.c15ccc(F)cc1.c16cnccn1.C3C5=O.O34 |
c1ccc(CNc2nc3nonc3nc2NCc2ccccn2)cc1 | 1786016 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | c16nc2nonc2nc17.c1ccc9cc1.c18ccccn1.C49.N46.N57.C58 |
CNC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)CCCC2 | 755903 | [C][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][C][C][C][C][Ring1][#Branch1] | S4(=O)(=O)c1ccc2c(c1)CCCC2.C15CCCN14.C35=O.CN3 |
O=C(COc1ncnc2scc(-c3ccccc3)c12)NC1CC1 | 58732 | [O][=C][Branch2][Ring1][#Branch2][C][O][C][=N][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=Ring1][O][N][C][C][C][Ring1][Ring1] | c16ncnc2scc8c12.c18ccccc1.O=C4C5.C17CC1.O56.N47 |
CC(=O)c1cn2nc(SCc3ccccc3)nc2nc1C | 140842 | [C][C][=Branch1][C][=O][C][=C][N][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][N][=C][Ring1][P][C] | c15cn2nc7nc2nc1C.c16ccccc1.CC5=O.S47.C46 |
Cc1noc(CNc2cc(S(=O)(=O)N(C)C)cc(C)c2C)n1 | 374037 | [C][C][=N][O][C][Branch2][Ring1][=N][C][N][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | c15cc(S4(=O)=O)cc(C)c1C.Cc1noc6n1.N4(C)C.C36.N35 |
Cc1cccc(C(=O)NC(C(=O)N2CC(C)OC(C)C2)C(C)C)c1 | 402375 | [C][C][=C][C][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1] | N14CC(C)OC(C)C1.Cc1cccc6c1.C5(C4=O)C(C)C.C36=O.N35 |
COc1ccc(CO)cc1OCCc1ccccc1F | 555098 | [C][O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c13ccc5cc14.c16ccccc1F.C2C6.CO3.C5O.O24 |
CC1CCCCC1CNC(=O)Cn1cnc(N)n1 | 577279 | [C][C][C][C][C][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][C][N][=N][Ring1][=Branch1] | CC1CCCCC15.n14cnc(N)n1.C2(=O)C4.C35.N23 |
COC(=O)C(CC(C)C)NC(=O)Nc1ccc2c(c1)OCCO2 | 88247 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.C3(=O)C6CC(C)C.C45=O.CO3.N46.N57 |
Cc1ccnc(C(NC(=O)c2ccc(=O)[nH]c2C)C2CC2)n1 | 1467355 | [C][C][=C][C][=N][C][Branch2][Ring1][O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Branch1] | c15ccc(=O)[nH]c1C.Cc1ccnc6n1.C467.C35=O.C17CC1.N34 |
O=C(Nc1cccc(C(F)(F)F)n1)c1ccc(F)nc1 | 1071287 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1] | c13cccc5n1.c14ccc(F)nc1.C5(F)(F)F.O=C24.N23 |
CCCS(=O)(=O)c1ccccc1C(=O)N(C)Cc1ccccc1 | 1621692 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCCS(=O)(=O)c1ccccc14.c15ccccc1.C24=O.N23C.C35 |
Cn1cc(CNCC(O)c2cccc(Cl)c2)c(-c2ccncc2)n1 | 1551692 | [C][N][C][=C][Branch2][Ring1][Ring1][C][N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | Cn1cc5c7n1.c16cccc(Cl)c1.c17ccncc1.C4C6O.C35.N34 |
COc1cccc(CC(=O)NCc2cnn(C)c2)c1 | 1833657 | [C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring1][P] | c14cccc6c1.c17cnn(C)c1.C6C3=O.CO4.N35.C57 |
CN1CCN(C(=O)c2c(-c3ccccc3)cnnc2N)CC1 | 1141258 | [C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][N][N][C][C][Ring2][Ring1][Branch1] | c15c6cnnc1N.CN1CCN4CC1.c16ccccc1.C45=O |
COC(=O)c1c(SCc2ccc(C#N)cc2)nc(=O)[nH]c1C | 1613002 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#C][S][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][C][=Branch1][C][=O][NH1][C][=Ring1][P][C] | c15c7nc(=O)[nH]c1C.c16ccc(C#N)cc1.C35=O.CO3.S47.C46 |
COc1cccc(OC)c1COC(=O)c1ccc2c(c1)nnn2C | 1286405 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C] | c17ccc2c(c1)nnn2C.c15cccc6c18.C37=O.CO5.O6C.C48.O34 |
COc1ccc(NC(=O)c2ccc(OC)nn2)c(OC)c1 | 835639 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c15ccc7c6c1.c18ccc4nn1.C38=O.CO5.N37.O4C.O6C |
CCC(=O)c1cc2ccc(OC(C)=O)cc2oc1=O | 50887 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][O][C][Ring1][=C][=O] | c15cc2ccc4cc2oc1=O.CCC5=O.C3(C)=O.O34 |
CCOCc1ccc(CNC(=O)Cn2ccnc2)cc1 | 654138 | [C][C][O][C][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][S] | c18ccc9cc1.n17ccnc1.C3(=O)C7.CC4.O45.C58.C69.N36 |
COc1ccc2c(=O)c(-c3ccc(F)cc3)c(C)oc2c1CO | 1448914 | [C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][C][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C][O] | c14ccc2c(=O)c6c(C)oc2c15.c16ccc(F)cc1.CO4.C5O |
O=C(Nc1ccc(-n2cnc3ccccc32)nc1)C1CCOCC1 | 989515 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][Ring1][#C][C][C][C][O][C][C][Ring1][=Branch1] | n17cnc2ccccc21.c15ccc7nc1.C16CCOCC1.O=C46.N45 |
COc1cccc(NC(=O)Nc2ccn(Cc3ccccc3)n2)c1 | 741586 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][=C][Ring2][Ring1][=Branch1] | c16cccc8c1.c17ccn9n1.c1%10ccccc1.C45=O.CO6.N48.N57.C9%10 |
CC(NC(=O)COc1ccc(-n2cnnn2)cc1)c1ccc(F)cc1 | 348905 | [C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc8cc1.c17ccc(F)cc1.n18cnnn1.C3(=O)C4.CC67.N36.O45 |
CC(=O)c1ccc(OCC(=O)Nc2ccc(F)c(C#N)c2)cc1 | 1127952 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c16ccc(F)c(C#N)c1.c17ccc5cc1.C4C3=O.CC7=O.O45.N36 |
COCCN1C(=O)CCC12CCC(NC(=O)c1cccs1)CC2 | 1495613 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C] | N17C(=O)CCC12CCC5CC2.c16cccs1.C4C7.C36=O.CO4.N35 |
Cc1ccc(N(C(=O)c2ncn(-c3ccccc3)n2)C(C)C)cc1 | 1437044 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc6cc1.c17ncn8n1.c18ccccc1.N456.C47=O.C5(C)C |
CC(=O)c1cccc(NC(=O)CCCNC(=O)c2ccco2)c1 | 244697 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c18cccc6c1.C3(=O)CCC5.c17ccco1.CC8=O.C47=O.N36.N45 |
O=C(Nc1ncc(Cc2cccc(F)c2)s1)c1ccncc1F | 1180567 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][F] | c17cccc(F)c1.c15ccncc1F.c14ncc6s1.O=C35.N34.C67 |
CC1CCCCC1CNC(=O)Nc1cc(-n2cnnn2)ccc1F | 1709034 | [C][C][C][C][C][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][F] | c16cc8ccc1F.CC1CCCCC17.n18cnnn1.C34=O.C57.N35.N46 |
COCC(=O)NC(C(=O)OC1CCCC1)C(C)C | 1178783 | [C][O][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][C] | C6(C2=O)C(C)C.C15CCCC1.C4C3=O.CO4.N36.O25 |
O=S(=O)(c1cnn(-c2ccccn2)c1)N1CCCCCC1 | 1011416 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][N][C][C][C][C][C][C][Ring1][#Branch1] | O=S3(=O)c1cnn4c1.N13CCCCCC1.c14ccccn1 |
Cn1cc(C(N)=O)cc1C(=O)Oc1ccc(C(F)(F)F)cc1 | 1272910 | [C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Cn1cc5cc14.c13ccc6cc1.C6(F)(F)F.C5(N)=O.C24=O.O23 |
COC(=O)C(C)NC(=O)c1cn(C)c2ccccc12 | 524261 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cn(C)c2ccccc12.C3(=O)C5C.C46=O.CO3.N45 |
CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(C)c2)cc1 | 285054 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | c15ccc(S(=O)(=O)O4)cc1.c14cccc(C)c1.CC3=O.N35 |
COC(=O)CCN(Cc1ccc(F)c(F)c1)C(=O)c1ccncc1 | 948784 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccc(F)c(F)c1.c16ccncc1.C2(=O)CC4.N345.C36=O.CO2.C57 |
CC(=O)N1CC(C(=O)Nc2ccc(C(N)=O)cc2)Oc2ccccc21 | 247249 | [C][C][=Branch1][C][=O][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][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | N13CC6Oc2ccccc21.c15ccc7cc1.CC3=O.C46=O.C7(N)=O.N45 |
Cc1sc2nc(CN3CCOCC3)n(CCO)c(=O)c2c1C | 600345 | [C][C][S][C][N][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=Ring1][P][C][=Ring2][Ring1][Ring2][C] | Cc1sc2nc6n5c(=O)c2c1C.N14CCOCC1.C5CO.C46 |
Cc1cc(C)c(C(=O)NCC(O)Cc2ccccc2)c(C)c1 | 1865867 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c5c(C)c1.c16ccccc1.C4C(O)C6.C35=O.N34 |
Cc1ccccc1C(=O)N1CCN(c2ccccc2C)C(=O)C1C | 1815653 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][Ring1][=C][C] | N13CCN5C(=O)C1C.Cc1ccccc14.c15ccccc1C.C34=O |
CCOC(=O)c1nnsc1NC(=O)Cc1c[nH]c2c(C)cccc12 | 1180610 | [C][C][O][C][=Branch1][C][=O][C][N][=N][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c18c[nH]c2c(C)cccc12.c17nnsc16.C4(=O)C8.C37=O.CC5.O35.N46 |
N#CC(CC(=O)NCc1ccncc1)c1ccccc1 | 787293 | [N][#C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#CC4CC2=O.c15ccncc1.c14ccccc1.N23.C35 |
NC(=O)C1(CNC(=O)CCn2cncn2)CCOCC1 | 778212 | [N][C][=Branch1][C][=O][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][C][O][C][C][Ring1][P] | C157CCOCC1.C3(=O)CC6.n16cncn1.NC5=O.C47.N34 |
O=c1nc(NCCCO)[nH]nc1Cc1ccc(Cl)cc1 | 180011 | [O][=C][N][=C][Branch1][=Branch1][N][C][C][C][O][NH1][N][=C][Ring1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=c1nc3[nH]nc14.c15ccc(Cl)cc1.C2CCO.N23.C45 |
CN(Cc1ccc(C#N)cc1)Cc1ccc(OCc2ccccn2)cc1 | 896313 | [C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C] | c18ccc(C#N)cc1.c19ccc4cc1.c17ccccn1.CN56.C58.C69.O34.C37 |
CCOc1ccc(NC(=O)c2cc(C)sc2C)cc1CO | 501886 | [C][C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][Ring1][S][C][O] | c15ccc6cc18.c17cc(C)sc1C.C37=O.CC4.O45.N36.C8O |
Cc1ccccc1C(NC(=O)CCNC(=O)c1cnccn1)C(C)C | 1455977 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C] | Cc1ccccc17.c16cnccn1.C47C(C)C.C2(=O)CC5.C36=O.N24.N35 |
Cc1nc(C(=O)N2CCN(CC(=O)N(C)C)CC2)cs1 | 679200 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][=C][S][Ring2][Ring1][Ring1] | N13CCN5CC1.Cc1nc6cs1.C5C4=O.C36=O.N4(C)C |
CCOCC(=O)Nc1ccc(OCC)c(CO)c1 | 501813 | [C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch1][Ring1][C][O][=C][Ring1][O] | c17ccc6c8c1.C4C2=O.CC3.O34.N27.O56.C5C.C8O |
Cn1ccc2c(C(=O)Nc3ccc4c(c3)COC4)cccc21 | 1918683 | [C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | Cn1ccc2c7cccc21.c16ccc2c(c1)COC2.C57=O.N56 |
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