SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(COC1CCCCC1)Oc1cccc(C(=O)NC2CC2)c1 | 621755 | [O][=C][Branch1][O][C][O][C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N] | c17cccc9c1.C16CCCCC1.O=C3C5.C49=O.C18CC1.O56.O37.N48 |
Cc1ccc(Cn2c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1 | 1612226 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][Branch1][C][N][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Branch1] | n14c(N)nc2c1c(=O)n(C)c(=O)n2C.Cc1ccc5cc1.C45 |
Cc1ccc(C)c(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c1 | 403962 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2] | Cc1ccc(C)c7c1.N14CCN5CC1.N16CCOCC1.C5(=O)C6.C47=O |
Cc1cccc(N2CC(C)N(C(=O)c3cccc(Cl)c3)CC2=O)c1 | 1897684 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][S][=O][=C][Ring2][Ring1][#Branch1] | N16CC(C)N4CC1=O.Cc1cccc6c1.c15cccc(Cl)c1.C45=O |
CC(C)(C)OC(=O)NCCC(=O)N1CCC2(CCCC2)CC1 | 1124108 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][Ring1][#Branch2] | N15CCC2(CCCC2)CC1.C7CC5=O.CC6(C)C.C34=O.O36.N47 |
Cc1cc(CN(C)C(=O)c2cc3cc(Cl)ccc3[nH]2)no1 | 379538 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=N][O][Ring2][Ring1][Ring2] | c16cc2cc(Cl)ccc2[nH]1.Cc1cc7no1.N45C.C46=O.C57 |
CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccncc1 | 442511 | [C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccccc16.c14ccncc1.C6(F)(F)F.CN23.C24=O.C35 |
Cc1cncc(C(=O)N(C)c2ccc(Br)cn2)c1 | 1074323 | [C][C][=C][N][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=C][Ring1][P] | Cc1cncc5c1.c14ccc(Br)cn1.C35=O.N34C |
O=C(COc1ccc2c(c1)OCO2)Nn1cnnc1 | 821600 | [O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][N][C][=N][N][=C][Ring1][Branch1] | O=C(C3)Nn1cnnc1.c14ccc2c(c1)OCO2.O34 |
CCOC(=O)Cc1nc(-c2cccc(N)c2)cs1 | 1899892 | [C][C][O][C][=Branch1][C][=O][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][S][Ring1][N] | c16cccc(N)c1.c15nc6cs1.C3(=O)C5.CC4.O34 |
CC(=O)NCCNc1ncc(Br)c2c(C)cccc12 | 1531537 | [C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][Branch1][C][Br][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][N][Ring1][#Branch1] | c16ncc(Br)c2c(C)cccc12.CC3=O.C4C5.N34.N56 |
CCNC(=O)CN(CC)C(=O)c1c(C)oc(C)c1C | 1045226 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c17c(C)oc(C)c1C.C2(=O)C5.N356.C37=O.CC4.N24.C6C |
CN(C)C(=O)COc1cccc(C(=O)OCc2cccc(F)c2)c1 | 1712358 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][P] | c17cccc8c1.c19cccc(F)c1.C4(=O)C5.CN4C.C38=O.O57.O36.C69 |
Cc1ncoc1-c1nc2c(s1)C(=O)CC(O)C2 | 1755101 | [C][C][N][=C][O][C][=Ring1][Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][O][C][Ring1][=Branch2] | c13nc2c(s1)C(=O)CC(O)C2.Cc1ncoc13 |
Cc1[nH]ncc1C(=O)N1CC(CCN2CCCC2=O)c2ccccc21 | 1238570 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | N13CC(CC5)c2ccccc21.Cc1[nH]ncc14.N15CCCC1=O.C34=O |
Cn1cc(C(=O)N2CCN(c3ncccn3)CC2)nn1 | 505095 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][=N][Ring2][Ring1][Ring1] | N14CCN5CC1.Cn1cc6nn1.c15ncccn1.C46=O |
CC1C(=O)N(C)CCN1C(=O)c1cccc(CCC(C)(C)O)c1 | 1699827 | [C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][O][=C][Ring1][N] | CC1C(=O)N(C)CCN12.c13cccc4c1.C4CC(C)(C)O.C23=O |
CC(O)CNC(=O)C1CC(=O)N(CCc2ccccc2)C1 | 1553549 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | C15CC(=O)N6C1.c17ccccc1.CC(O)C4.C35=O.C6C7.N34 |
C#CCNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 | 1614350 | [C][#C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][P] | S5(=O)(=O)c1ccc(C#N)cc1.C16CCN5CC1.C#CC4.C36=O.N34 |
COc1ccc(NC(=O)c2ccn3nccc3c2)cc1OC | 1174023 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][N][N][=C][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][C][O][C] | c18ccn2nccc2c1.c15ccc7cc16.C48=O.CO5.N47.O6C |
Cn1cc(C2Cc3ccc(Br)cc3C2)cn1 | 1535164 | [C][N][C][=C][Branch1][P][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][C][=N][Ring1][#C] | C14Cc2ccc(Br)cc2C1.Cn1cc4cn1 |
O=C(NCCNC(=O)c1ccccc1O)NCC(F)(F)F | 773187 | [O][=C][Branch2][Ring1][C][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F] | c18ccccc1O.C7C(F)(F)F.O=C23.C5C6.C48=O.N25.N46.N37 |
CN(C)S(=O)(=O)c1ccc(CNC(=O)c2ccc(F)cc2)cc1 | 336925 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | S5(=O)(=O)c1ccc7cc1.c16ccc(F)cc1.CN5C.C36=O.C47.N34 |
CCc1ccsc1C(=O)NCC(=O)NCC1CCCC1 | 698618 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1] | c18ccsc16.C17CCCC1.C4C3=O.C26=O.CC8.N24.N35.C57 |
CCOC(=O)C(C)(C)N(C)C(=O)c1cc(C)sc1C | 995270 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C] | c16cc(C)sc1C.C2(=O)C5(C)C.N35C.C36=O.CC4.O24 |
Cc1ccc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2=O)cc1 | 1239390 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | N16CCN4CC1=O.Cc1ccc6cc1.c15cccc(Cl)c1.C4(=O)C5 |
CN(Cc1ccco1)C(=O)C1CCN(c2cccc(Cl)c2)C1=O | 1812295 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][N][=O] | C15CCN7C1=O.c17cccc(Cl)c1.c16ccco1.CN34.C35=O.C46 |
COc1ccc(-c2cc(C(=O)NCC3CCCO3)n[nH]2)c(OC)c1 | 785128 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=N][NH1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c15ccc%10c6c1.c1%10cc8n[nH]1.C19CCCO1.C48=O.CO5.N47.C79.O6C |
CC(C)CC(=O)N1CCC(NC(=O)c2ccc(O)c(Cl)c2)CC1 | 726685 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P] | c16ccc(O)c(Cl)c1.N13CCC5CC1.CC(C)CC3=O.C46=O.N45 |
Cc1ccn2cc(C(=O)N=c3[nH]ccn3CC(C)C)nc2c1 | 932433 | [C][C][C][=C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][=C][NH1][C][=C][N][Ring1][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][P][C][=Ring2][Ring1][Branch1] | Cc1ccn2cc4nc2c1.C4(=O)N=c1[nH]ccn15.C5C(C)C |
O=C(NCCc1ccc(F)cc1)C1CN(C(=O)c2cnccn2)C1 | 963601 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | c18ccc(F)cc1.c16cnccn1.C17CN4C1.O=C37.C5C8.C46=O.N35 |
CC(c1ccccn1)N(C)CCc1ccc(F)c(F)c1 | 1409110 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.c14ccccn1.CC24.N23C.C3C5 |
CNS(=O)(=O)c1c(C)cc(C)c(N(C)S(C)(=O)=O)c1C | 206163 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][=C][C] | S2(=O)(=O)c1c(C)cc(C)c4c1C.S3(C)(=O)=O.N34C.CN2 |
CC(=O)c1ccc(NC(=O)c2csc(C)c2C)cc1 | 1598679 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][S] | c15ccc4cc1.c16csc(C)c1C.CC5=O.C36=O.N34 |
Cc1ccc(Oc2ccc(CNC(=O)CC#N)cc2)cc1C | 219438 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch2][C][N][C][=Branch1][C][=O][C][C][#N][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc4cc1C.c15ccc7cc1.C3(=O)CC#N.O45.C67.N36 |
COc1ccnc(NC(=O)C(C)c2cccs2)c1 | 1372134 | [C][O][C][=C][C][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][S] | c14ccnc5c1.C3(=O)C6C.c16cccs1.CO4.N35 |
CC(Sc1nccn1Cc1ccccc1)C(=O)Nc1nccs1 | 1771607 | [C][C][Branch2][Ring1][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | c17nccn15.c16ccccc1.CC3C2=O.c14nccs1.S37.C56.N24 |
CCOC(=O)CCC(=O)N1CCC(Oc2ncccn2)CC1 | 1915691 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | C3(=O)CCC4=O.N14CCC7CC1.c16ncccn1.CC5.O35.O67 |
CC(=O)NCC(=O)Nc1cccc(N2CCCCC2)c1 | 1569555 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N] | c16cccc7c1.N17CCCCC1.C5C4=O.CC3=O.N35.N46 |
CC(=O)Nc1cccc(NC(=O)CCc2nc3ccccc3s2)c1 | 193581 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c18nc2ccccc2s1.c16cccc7c1.C5(=O)CC8.CC4=O.N46.N57 |
C=C(C)c1nc2ccc(Br)cc2c(=O)o1 | 3612 | [C][=C][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring1][N] | C=C(C)c1nc2ccc(Br)cc2c(=O)o1 |
O=C(CCn1cncn1)Nc1cccc(C(=O)N2CCCCC2)c1 | 1843900 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C] | c15cccc6c1.N14CCCCC1.O=C3CC7.n17cncn1.C46=O.N35 |
COc1ccccc1C(=O)NC(C#N)c1ccc(F)cc1 | 709149 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccccc15.c16ccc(F)cc1.C46C#N.C25=O.CO3.N24 |
CCOc1ccc(C(=O)NCc2ccc3c(c2)nc(CC)n3C)cc1 | 861479 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][Ring1][C][C][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][=Branch1] | c1%10ccc2c(c1)nc9n2C.c16ccc8cc1.C48=O.CC5.O56.N47.C7%10.C9C |
Cc1ccccc1C(C#N)CC(=O)N1CCCCC1 | 786661 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | Cc1ccccc13.C3(C#N)CC2=O.N12CCCCC1 |
Cc1ccc(N2CC(C(=O)OC(C)C3CCOC3)CCC2=O)cc1C | 1736925 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][C][Branch1][P][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc8cc1C.N18CC6CCC1=O.C17CCOC1.C46=O.C57C.O45 |
CC=CCCNC(=O)NC(CC(F)(F)F)c1ccc(F)cc1 | 1448285 | [C][C][=C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C57CC(F)(F)F.c17ccc(F)cc1.C=6CC4.C23=O.CC=6.N24.N35 |
O=C(NCC1CCOC1)c1cc2cc(Br)ccc2o1 | 553458 | [O][=C][Branch1][#Branch2][N][C][C][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c15cc2cc(Br)ccc2o1.C16CCOC1.O=C35.N34.C46 |
C=CCN(CC=C)C(=O)CNc1ccc(C)c(Cl)c1 | 900138 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(C)c(Cl)c1.C2(=O)C5.C=CC3.N234.C4C=C.N56 |
Cc1cc(C(=O)Nc2nc3ccc(F)cc3s2)n(C(C)C)n1 | 505720 | [C][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring2][Ring1][Branch1] | c15nc2ccc(F)cc2s1.Cc1cc6n7n1.C46=O.C7(C)C.N45 |
COc1cccc(-c2cc(C3(C(=O)NCC(C)C)CC3)no2)c1 | 776262 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][=N][O][Ring1][#C][=C][Ring2][Ring1][Branch1] | c15cccc9c1.c19cc8no1.C178CC1.C6C(C)C.C47=O.CO5.N46 |
COc1ccc(C(=O)C(C#N)c2cc(OC)c(OC)c(OC)c2)cc1 | 1753670 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][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.C7(=O)C8C#N.CO3.O4C.O5C.O6C |
O=C1c2cc3c(cc2CCC1CN1CCOCC1)OCCO3 | 300903 | [O][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][O][C][C][O][Ring2][Ring1][C] | O=C1c2cc3c(cc2CCC15)OCCO3.N14CCOCC1.C45 |
O=C(CCNC(=O)c1csc2ncccc2c1=O)NC1CCCC1 | 1172513 | [O][=C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][C][C][Ring1][Branch1] | c17csc2ncccc2c1=O.O=C3CC5.C16CCCC1.C47=O.N45.N36 |
COCCn1nc(C)c(CNC(=O)c2c(C)noc2C)c1C | 945825 | [C][O][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring1][P][C] | n17nc(C)c8c1C.c16c(C)noc1C.C4C7.C36=O.CO4.C58.N35 |
COc1cccc(N(Cc2n[nH]c(=O)[nH]2)C(=O)C(C)C)c1 | 1227571 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1] | c14cccc6c1.c17n[nH]c(=O)[nH]1.C3(=O)C(C)C.N356.CO4.C57 |
O=C(NCc1ccnc(OCC(F)(F)F)c1)Nc1ccccn1 | 613998 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=N][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c18ccnc5c1.c17ccccn1.C4C(F)(F)F.O=C23.N26.C68.O45.N37 |
CC(C)(C)NC(=O)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1 | 1812960 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O][C][C][Ring2][Ring1][C] | c17c2c(nc3ncnn13)CCC2.C18CCN7CC1.CC6(C)C.C58=O.N56 |
CCC(NC(=O)c1ccnc(F)c1)c1cccc(Cl)c1 | 547487 | [C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14ccnc(F)c1.c15cccc(Cl)c1.CCC35.C24=O.N23 |
CN(CC12CCCC1N(C)C(=O)CC2)C(=O)c1ccoc1 | 1574441 | [C][N][Branch2][Ring1][Branch1][C][C][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] | C126CCCC1N(C)C(=O)CC2.c15ccoc1.CN34.C35=O.C46 |
COc1ccc(NC(=O)CC(C#N)c2ccccc2OC)cc1 | 1672314 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Branch1] | c14ccc6cc1.C3(=O)CC7C#N.c17ccccc15.CO4.N36.O5C |
O=C1OC(C(=O)NCC(O)c2ccccc2Cl)Cc2ccccc21 | 1162752 | [O][=C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | O=C1OC5Cc2ccccc21.c16ccccc1Cl.C4C6O.C35=O.N34 |
COc1ccc(Cl)cc1NCCOCC(F)(F)F | 679372 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F] | c14ccc(Cl)cc16.C3C(F)(F)F.C5C2.CO4.N56.O23 |
CC(=O)NCC(=O)NCC(=O)NC(c1ccccc1)C(F)(F)F | 809553 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | C78C(F)(F)F.c18ccccc1.C5C3=O.C6C4=O.CC2=O.N25.N36.N47 |
CNC(=O)C(Cc1ccccc1)Sc1nncn1-c1ccccc1 | 1932410 | [C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C3C4.c14ccccc1.c16nncn15.c15ccccc1.CN2.S36 |
O=C(CC1OC(=O)c2ccccc21)Nc1ccc(-c2cc[nH]n2)cc1 | 731355 | [O][=C][Branch2][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O] | O=C3CC1OC(=O)c2ccccc21.c14ccc5cc1.c15cc[nH]n1.N34 |
O=C(CC1CCCN1Cc1cnc2cnccn12)c1ccccc1 | 1447007 | [O][=C][Branch2][Ring1][#Branch1][C][C][C][C][C][N][Ring1][Branch1][C][C][=C][N][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cnc2cnccn12.C15CCCN13.c14ccccc1.O=C4C5.C36 |
COc1ccc(OC)c(C(C)NC(=O)Cn2nc(C)nc2C)c1 | 1191301 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c14ccc5c8c1.n17nc(C)nc1C.C3(=O)C7.C68C.CO4.O5C.N36 |
Cc1cccc(NC(=O)NC2CCC(O)CC2)c1C(=O)N1CCCC1 | 817282 | [C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1cccc6c18.C17CCC(O)CC1.N15CCCC1.C34=O.C58=O.N36.N47 |
CCn1nc(C)cc1C(=O)N1CCCc2c(F)ccc(C)c21 | 904987 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][Ring1][N] | N13CCCc2c(F)ccc(C)c21.n15nc(C)cc14.C34=O.CC5 |
COc1ccc(Br)cc1C(=O)CNC(=O)C1CC1 | 714822 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | c13ccc(Br)cc16.C6(=O)C4.C25=O.C15CC1.CO3.N24 |
O=C(Nc1cccc2cn[nH]c12)c1cc(F)cc2[nH]cnc12 | 648158 | [O][=C][Branch1][#C][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1] | c15cc(F)cc2[nH]cnc12.c14cccc2cn[nH]c12.O=C35.N34 |
COCC(C)N1CCN(C(=O)Nc2ccccc2F)CC1 | 890330 | [C][O][C][C][Branch1][C][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S] | N16CCN3CC1.c17ccccc1F.C5C6C.C34=O.CO5.N47 |
COc1ccccc1-c1cc(C(=O)NCCc2cccs2)n[nH]1 | 1816789 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#C] | c14ccccc18.c18cc6n[nH]1.c17cccs1.C36=O.C5C7.CO4.N35 |
Cn1ncc2c1CCCC2NC(=O)c1ccc(-c2ccco2)[nH]c1=O | 1704436 | [C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][C][Ring1][O][=O] | Cn1ncc2c1CCCC2N3.c14ccc5[nH]c1=O.c15ccco1.C34=O |
O=C(NC1CCCNC1=O)c1ccccc1C(F)(F)F | 1675979 | [O][=C][Branch1][O][N][C][C][C][C][N][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | C13CCCNC1=O.c14ccccc15.C5(F)(F)F.O=C24.N23 |
Cc1ccc(Cn2cccc(NC(=O)c3ccon3)c2=O)cc1 | 1464053 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1] | n17cccc5c1=O.Cc1ccc8cc1.c16ccon1.C46=O.C78.N45 |
Cc1ccc(S(=O)(=O)NCC2CC2C)cc1C(N)=O | 1809451 | [C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C][=C][Ring1][#C][C][Branch1][C][N][=O] | Cc1ccc(S4(=O)=O)cc15.C16CC1C.C5(N)=O.N34.C36 |
CCOC(C)C(=O)Oc1cccc(N2CCCC2=O)c1 | 1161233 | [C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | c16cccc7c1.N17CCCC1=O.C5(C)C3=O.CC4.O45.O36 |
CN(CC(=O)NC(C)(C)C)C(=O)Cn1nc2ccccn2c1=O | 590164 | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O] | n17nc2ccccn2c1=O.C5C3=O.C6(C)(C)C.C4(=O)C7.CN45.N36 |
CNC(=O)NCC(=O)NC(C)(C)c1ccc(F)cc1 | 1376409 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.C5C4=O.C67(C)C.C23=O.CN2.N35.N46 |
Cc1cc(NC(=O)c2cc(F)c(F)cc2Cl)ccn1 | 1043029 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][=C][C][=N][Ring2][Ring1][C] | c15cc(F)c(F)cc1Cl.Cc1cc4ccn1.C35=O.N34 |
C=CCn1c(=O)oc2ccc(C(=O)NCc3ccco3)cc21 | 863531 | [C][=C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][#C][Ring2][Ring1][Ring1] | n17c(=O)oc2ccc6cc21.c18ccco1.C=CC7.C46=O.N45.C58 |
Cc1cccnc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 | 233941 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C] | c16cccc(S4(=O)=O)c1.Cc1cccnc15.N14CCCC1.C36=O.N35 |
CC(CNC(=O)Cc1cccc(C(F)(F)F)c1)c1ccncc1 | 1023180 | [C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15cccc6c1.c14ccncc1.CC4C3.C2(=O)C5.C6(F)(F)F.N23 |
Cc1noc(-c2ccc(NCc3ccccc3-n3cncn3)nc2)n1 | 513311 | [C][C][=N][O][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][Branch2] | c18ccc5nc1.c16ccccc17.Cc1noc8n1.n17cncn1.N45.C46 |
CC(C)COc1nc(N(CCO)C2CC2)ccc1N | 570344 | [C][C][Branch1][C][C][C][O][C][=N][C][Branch1][N][N][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][=N][N] | c14nc6ccc1N.CC(C)C3.N567.C5CO.C17CC1.O34 |
CCC1C(=O)NCCN1Cc1nc2ccsc2c(=O)[nH]1 | 1117549 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2] | c15nc2ccsc2c(=O)[nH]1.C14C(=O)NCCN13.CC4.C35 |
CCOCC(=O)OC(C)C(=O)Nc1ncc(Cl)cc1Cl | 158257 | [C][C][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c17ncc(Cl)cc1Cl.C6(C)C3=O.C5C2=O.CC4.O45.O26.N37 |
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccc(F)c(Cl)c1 | 1783398 | [C][C][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | Cc1[nH]c(=O)[nH]c(=O)c14.c13ccc(F)c(Cl)c1.C4CC2=O.N23 |
CCCCc1nnc(NC(=O)C2CCC(=O)NC2)s1 | 645695 | [C][C][C][C][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][S][Ring1][#C] | C15CCC(=O)NC1.c16nnc4s1.CCCC6.C35=O.N34 |
O=C(NCCCn1cc(Cl)cn1)c1ccc(Cl)cc1 | 63546 | [O][=C][Branch1][#C][N][C][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.n15cc(Cl)cn1.C3CC5.O=C24.N23 |
CCCN(Cc1ccccc1)C(=O)c1cnc(C2CCCO2)s1 | 1342293 | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | c17ccccc1.c16cnc8s1.C18CCCO1.CCC4.N345.C36=O.C57 |
Cc1nc(COC(=O)CCSc2ccccn2)sc1C | 1905854 | [C][C][N][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][=Ring2][Ring1][C][C] | Cc1nc6sc1C.c17ccccn1.C3(=O)CC5.C46.O34.S57 |
Cc1nn(C)c(C)c1C(C)C(=O)NC1(c2ccccc2)CCC1 | 817846 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2] | Cc1nn(C)c(C)c15.c16ccccc1.C5(C)C3=O.C146CCC1.N34 |
COc1ccnc(N2CCN(CC(=O)NCC(C)C)CC2)n1 | 265965 | [C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][Ring1][=C][=N][Ring2][Ring1][Ring2] | c14ccnc7n1.N17CCN5CC1.C5C3=O.C6C(C)C.CO4.N36 |
CC(=O)c1ccc2c(c1)N(CC(=O)OCC(C)C)CC(C)O2 | 312682 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][C][Branch1][C][C][O][Ring1][S] | c16ccc2c(c1)N5CC(C)O2.C5C3=O.C4C(C)C.CC6=O.O34 |
CC=CCOC(=O)c1cc(S(C)(=O)=O)c(Cl)cc1Cl | 1315861 | [C][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][Cl] | c14cc(S(C)(=O)=O)c(Cl)cc1Cl.C=5C3.C24=O.CC=5.O23 |
O=C(Cc1ccsc1)Nc1cnc(N2CCCCC2)nc1 | 871346 | [O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][N] | c15cnc4nc1.N14CCCCC1.c16ccsc1.O=C3C6.N35 |
NC(=O)CCCOC(=O)c1ccc(-n2cnc3ccccc32)nc1 | 1436846 | [N][C][=Branch1][C][=O][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][Ring1][#C] | n17cnc2ccccc21.c16ccc7nc1.NC(=O)CCC5.C46=O.O45 |
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