SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(NC(=O)Cc1cccc(C(F)(F)F)c1)c1ccccn1 | 236271 | [C][C][Branch2][Ring1][=Branch2][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][=C][C][=N][Ring1][=Branch1] | c15cccc6c1.c14ccccn1.C2(=O)C5.C6(F)(F)F.CC34.N23 |
CN(CC(N)=O)C(=O)c1cnn(-c2ccccc2)n1 | 826365 | [C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c15cnn6n1.c16ccccc1.C4C(N)=O.CN34.C35=O |
O=C(NCc1ccco1)c1ccc2c(c1)OCCO2 | 97044 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c16ccco1.O=C35.N34.C46 |
CCc1ccc(-c2c(C)sc(NC(C)=O)c2C(N)=O)cc1 | 30615 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Branch1][C][C][S][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring1] | c17c(C)sc4c15.c16ccc7cc1.C3(C)=O.C5(N)=O.CC6.N34 |
Cc1cc(C)c(S(=O)(=O)NC(CO)CC(C)C)c(C)c1 | 427211 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c(S3(=O)=O)c(C)c1.C2(CO)CC(C)C.N23 |
Cc1ccc(-c2nnc(Cn3c(-c4cccs4)noc3=O)o2)cc1 | 806533 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][N][=C][Branch2][Ring1][Ring1][C][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][C][Ring1][#Branch2][=O][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.n15c7noc1=O.c18nnc6o1.c17cccs1.C56 |
COc1ccccc1CC1CCCN1c1cc(-n2ccnc2)ncn1 | 1457015 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][N][Ring1][Branch1][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][C][=N][Ring1][O] | c13ccccc16.c14cc7ncn1.C15CCCN14.n17ccnc1.CO3.C56 |
Cc1nc(-c2cccnc2)[nH]c(=O)c1Cc1nc(-c2ccncc2)no1 | 1069486 | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][=N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | Cc1nc5[nH]c(=O)c14.c15cccnc1.c13nc6no1.c16ccncc1.C34 |
CC(C)CN1C(=O)C(Cc2ccccc2F)Oc2ccc(N)cc21 | 846355 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | CC(C)CN1C(=O)C3Oc2ccc(N)cc21.c14ccccc1F.C34 |
CC(=O)Nc1cc(NCC2CC=CCC2)ccc1F | 493628 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][F] | c15cc6ccc1F.C17CC=CCC1.CC3=O.N35.N46.C47 |
Cc1ccncc1NC(=O)NCC1CC(=O)Nc2ccccc21 | 1322572 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | C5C1CC(=O)Nc2ccccc21.Cc1ccncc16.C34=O.N36.N45 |
Cc1cc(C)n(Cc2ccc(C(=O)NCCc3ccccc3)o2)n1 | 281638 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][S][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n7n1.c18ccc6o1.c19ccccc1.C46=O.C5C9.C78.N45 |
N#CC1(NS(=O)(=O)c2cccc(Cl)c2)CCOCC1 | 975912 | [N][#C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][P] | S4(=O)(=O)c1cccc(Cl)c1.N#CC13CCOCC1.N34 |
COCC(=O)Nc1ccc(OC(=O)c2cn(C)nc2C(C)(C)C)cc1 | 1429558 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | c17ccc6cc1.c18cn(C)nc19.C5C4=O.C9(C)(C)C.C38=O.CO5.N47.O36 |
Cc1ccc(OCC(=O)Oc2cccc(-n3cnnn3)c2)cc1C | 175485 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc6cc1C.c17cccc8c1.n18cnnn1.C5C4=O.O56.O47 |
O=C(Nc1ccccc1)c1cc2ccc3cccnc3c2[nH]1 | 334113 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][NH1][Ring1][=N] | c16cc2ccc3cccnc3c2[nH]1.c15ccccc1.O=C46.N45 |
CCc1cc(NCCNC(=O)c2cccnc2)n2nc(C)c(C)c2n1 | 1034294 | [C][C][C][C][=C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][#Branch1] | c18cc6n2nc(C)c(C)c2n1.c17cccnc1.C4C5.C37=O.CC8.N46.N35 |
CCCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1 | 29746 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C] | c15ccc6cc1.CCCC3=O.c17ccco1.C47=O.N35.N46 |
CCN(CC)C(=O)CCC(=O)Nc1ccc(C)c(NC(C)=O)c1 | 1295927 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O] | c17ccc(C)c8c1.C2(=O)CCC3=O.N256.C4(C)=O.CC5.C6C.N37.N48 |
COCC1CCCN(C(=O)COc2cccc(OC)c2)C1 | 1845366 | [C][O][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][C] | C18CCCN3C1.c16cccc7c1.C3(=O)C5.CO4.C48.O56.O7C |
O=C(NCCc1ccco1)c1ccc(-c2ccc(Cl)cc2)[nH]c1=O | 1036173 | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][Ring1][=N][=O] | c15ccc7[nH]c1=O.c17ccc(Cl)cc1.c16ccco1.O=C35.C4C6.N34 |
CC(=O)c1cccc(NC(=O)CC(C#N)c2ccccc2C)c1 | 789984 | [C][C][=Branch1][C][=O][C][=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][C][=C][Ring2][Ring1][Ring2] | c15cccc4c1.C3(=O)CC6C#N.c16ccccc1C.CC5=O.N34 |
Cc1ccc(NC(=O)NC2CCc3ncnn3C2)cc1-c1ncco1 | 1546270 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C][=N][C][=C][O][Ring1][Branch1] | C17CCc2ncnn2C1.Cc1ccc6cc18.c18ncco1.C45=O.N46.N57 |
CC(NC(=O)NCC#Cc1cccc(C(F)(F)F)c1)C1CCCO1 | 652069 | [C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][C][O][Ring1][Branch1] | C5C#Cc1cccc7c1.C16CCCO1.C7(F)(F)F.CC46.C23=O.N24.N35 |
NC(=O)c1csc(C(=O)N2CCCC(n3cccn3)C2)c1 | 1862467 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O][=C][Ring2][Ring1][C] | N14CCCC7C1.c16csc5c1.n17cccn1.NC6=O.C45=O |
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccc(F)cc1 | 229233 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc7cc1.c16ccc(F)cc1.N14CCCC1.O=C36.C47=O.N35 |
CCCCn1nnc(NC(=O)c2ccccc2OC)n1 | 189058 | [C][C][C][C][N][N][=N][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][Ring1][S] | c16ccccc14.n17nnc5n1.CCCC7.C36=O.N35.O4C |
NC(=O)COC(=O)C(Cc1ccccc1)n1cnnn1 | 1834417 | [N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] | C2(=O)C4C5.c15ccccc1.n14cnnn1.NC(=O)C3.O23 |
CC1CCC(N(C)C(=O)CNC(=O)OC(C)(C)C)CC1 | 684812 | [C][C][C][C][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] | CC1CCC7CC1.C3(=O)C6.C5(C)(C)C.N37C.C24=O.N46.O25 |
CN(C)C(=O)CN(C)C(=O)c1nn(-c2ccccc2F)c2c1CCC2 | 423543 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][N][C][C][C][Ring1][Branch1] | c16nn7c2c1CCC2.c17ccccc1F.C3(=O)C5.CN3C.N45C.C46=O |
CC(C(=O)NCCNc1ncccn1)n1cncn1 | 1829758 | [C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1] | c15ncccn1.CC6C2=O.n16cncn1.C3C4.N23.N45 |
CCCOc1ccc(-c2nc3ccsc3c(=O)[nH]2)cc1OC | 742681 | [C][C][C][O][C][=C][C][=C][Branch1][P][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2][C][=C][Ring1][S][O][C] | c17nc2ccsc2c(=O)[nH]1.c15ccc7cc16.CCC4.O45.O6C |
CNC(=O)NCC(=O)N1CCN(Cc2ccc(C(C)C)cc2)CC1 | 1913358 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][Ring1][S] | N15CCN7CC1.c18ccc9cc1.C6C5=O.C34=O.C9(C)C.CN3.N46.C78 |
C#CCNC(=O)C1CCCN1C(=O)OC(C)(C)C | 853711 | [C][#C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | C17CCCN14.C5(C)(C)C.C#CC6.C37=O.C24=O.N36.O25 |
CSc1ccc(CNC(=O)c2cnc3scc(C)n3c2=O)cc1 | 346603 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][N][=C][S][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch1] | c16cnc2scc(C)n2c1=O.c18ccc7cc1.C46=O.CS8.C57.N45 |
Cn1c(=O)c2c(ncn2CC(=O)c2c[nH]c3ccccc23)n(C)c1=O | 98525 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)c2c(ncn25)n(C)c1=O.c14c[nH]c2ccccc12.C5C4=O |
COc1cc2c(cc1OC)CN(C(=O)C1CC(=O)N(C)C1)CC2 | 530884 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c14cc2c(cc15)CN3CC2.C16CC(=O)N(C)C1.C36=O.CO4.O5C |
O=C(c1cnccn1)N1CCN(CC(O)c2cccs2)CC1 | 776358 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C] | N13CCN4CC1.c15cnccn1.c16cccs1.C4C6O.O=C35 |
COC(=O)C(C)CN(C)C(=O)NC1CCC(O)CC1 | 579344 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | C16CCC(O)CC1.C2(=O)C(C)C5.N35C.C34=O.CO2.N46 |
Cc1ccc(S(=O)(=O)N(CCC#N)CCC(F)(F)F)cc1C | 1730599 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc(S4(=O)=O)cc1C.C3CC(F)(F)F.C2CC#N.N234 |
COC(=O)c1nnn(-c2ccc(OC)cc2OC)c1C(=O)OC | 88640 | [C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][#C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][=Ring1][#C][C][=Branch1][C][=O][O][C] | c19ccc5cc16.c17nnn9c18.C37=O.C48=O.CO3.O5C.O6C.O4C |
COc1ccc(C(=O)N2CCC(c3ccncc3)CC2)cc1OC | 176683 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2][O][C] | c15ccc7cc16.N14CCC8CC1.c18ccncc1.C47=O.CO5.O6C |
COc1ccc2c(C)c(CCC(=O)N3CCCC3)c(=O)oc2c1C | 96745 | [C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][Ring1][P][=C][Ring2][Ring1][Branch1][C] | c15ccc2c(C)c6c(=O)oc2c1C.C6CC4=O.N14CCCC1.CO5 |
Cc1cccc(CN2CCOC(CCCc3ccccc3)C2)n1 | 365033 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][C][O][C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | Cc1cccc6n1.N14CCOC5C1.c17ccccc1.C5CC7.C46 |
CC(=O)c1ccc(C(=O)NC(C)c2ccccc2F)s1 | 648732 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][P] | c17ccccc1F.c15ccc6s1.CC5=O.C36=O.C47C.N34 |
CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2F)cc1 | 1616335 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C] | c15ccc(S3(=O)=O)cc1.c14ccc(C)cc1F.CC5=O.N34 |
Cn1c(=O)ccn(CC(=O)NC2CCCC2Cc2ccccc2)c1=O | 1183605 | [C][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)ccn5c1=O.C14CCCC16.c17ccccc1.C5C3=O.N34.C67 |
O=C(c1ccc2c(c1)OCO2)N(Cc1ccccc1)C1CC1 | 1611560 | [O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16ccc2c(c1)OCO2.c17ccccc1.O=C36.N345.C15CC1.C47 |
COCCNC(=O)CN1CCN(c2ccc3c(c2)OCO3)C1=O | 686088 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][=C][=O] | c18ccc2c(c1)OCO2.N17CCN8C1=O.C4(=O)C7.C5C6.CO5.N46 |
CC1N=C(O)C(=Cc2ccccc2Cl)NC1=O | 122891 | [C][C][N][=C][Branch1][C][O][C][=Branch1][O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][Ring1][#C][=O] | CC1N=C(O)C=3NC1=O.C=3c1ccccc1Cl |
Cc1cc(C2CCCN2C(=O)CN(C)c2cnccn2)on1 | 739057 | [C][C][C][=C][Branch2][Ring1][=Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][O][N][=Ring2][Ring1][Branch1] | Cc1cc6on1.C16CCCN13.c15cnccn1.C3(=O)C4.N45C |
Cn1cc(CN2CC(OCc3ccncc3)C3OCCCC32)cn1 | 1494063 | [C][N][C][=C][Branch2][Ring1][O][C][N][C][C][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][O][C][C][C][C][Ring1][=Branch1][Ring1][P][C][=N][Ring2][Ring1][#Branch1] | N16CC5C2OCCCC21.Cn1cc7cn1.c18ccncc1.C67.O45.C48 |
O=C1C(Sc2ccc(Cl)c(Cl)c2)CCN1C1CCOCC1 | 1349490 | [O][=C][C][Branch1][S][S][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][N][Ring1][=C][C][C][C][O][C][C][Ring1][=Branch1] | c15ccc(Cl)c(Cl)c1.O=C1C4CCN13.C13CCOCC1.S45 |
COc1ccc(CCC(=O)NCC(C)(C)c2ccncc2)cc1 | 1413779 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c14ccc6cc1.c17ccncc1.C6CC3=O.C5C7(C)C.CO4.N35 |
Cc1nc(NC(=O)CCc2ccco2)sc1-c1ccccn1 | 366350 | [C][C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][#C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nc4sc16.c16ccccn1.C3(=O)CC5.c15ccco1.N34 |
O=C(COCC1CCCO1)NC(c1ccc(F)cc1)C1CCCC1 | 1203177 | [O][=C][Branch1][O][C][O][C][C][C][C][C][O][Ring1][Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1] | c18ccc(F)cc1.C16CCCO1.C17CCCC1.O=C2C3.C578.O34.C46.N25 |
CC(NC(=O)C1COc2ccccc2C1)c1nnc2n1CCCCC2 | 1365549 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | C15COc2ccccc2C1.c16nnc2n1CCCCC2.CC46.C35=O.N34 |
NC(=O)CN(Cc1ccccc1)C(=O)C1CC=CC1 | 1137512 | [N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1] | c16ccccc1.C15CC=CC1.NC(=O)C3.N234.C25=O.C46 |
CCN(CCc1ccccc1)C(=O)Nn1cnc2ccccc21 | 1226820 | [C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | C3(=O)Nn1cnc2ccccc21.c16ccccc1.N345.C5C6.CC4 |
Cc1ccn(C(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)n1 | 42279 | [C][C][C][=C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][Ring1][N][=O][N][=Ring2][Ring1][Ring2] | c14cc2cc(Cl)cc(Cl)c2oc1=O.Cc1ccn(C4=O)n1 |
CCOc1ccccc1C(=O)NC1CC(=O)N(C2CC2)C1 | 1081098 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | c15ccccc17.C16CC(=O)N8C1.C37=O.C18CC1.CC4.O45.N36 |
Cc1cc(OCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)no1 | 249413 | [C][C][=C][C][Branch2][Ring1][#C][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][S][Ring1][=N][=N][O][Ring2][Ring1][#Branch1] | c18ccc(C)c(C)c1.Cc1cc6no1.c17nc8cs1.C5C4=O.O56.N47 |
O=C(Nc1ccncc1)c1cccc(NC(=O)c2cccs2)c1 | 179288 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C] | c18cccc6c1.c15ccncc1.c17cccs1.O=C38.C47=O.N35.N46 |
CC1(C)C(=O)NCCN1Cc1ccc(F)c(C(F)(F)F)c1 | 1440410 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | CC1(C)C(=O)NCCN12.c13ccc(F)c4c1.C4(F)(F)F.C23 |
CCOC(=O)c1c[nH]c2c(OC)ccc(Cl)c2c1=O | 10320 | [C][C][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Ring1][=N][=O] | c16c[nH]c2c5ccc(Cl)c2c1=O.C36=O.CC4.O34.O5C |
COC(=O)c1ccc(C)c(S(=O)(=O)N2CCNC(=O)C2)c1 | 600044 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][P] | c15ccc(C)c(S4(=O)=O)c1.N14CCNC(=O)C1.C35=O.CO3 |
CCc1nnc(NC(=O)N(C)CC2CCCCC2O)s1 | 1540195 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][O][S][Ring2][Ring1][C] | C18CCCCC1O.c17nnc6s1.C34=O.N45C.CC7.N36.C58 |
CCS(=O)(=O)N(C)CC(=O)Nc1cc(F)ccc1OC | 1447881 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C] | c16cc(F)ccc13.CCS5(=O)=O.C4C2=O.N45C.N26.O3C |
Cc1cc(C)c(CNC(=O)C2CC(=O)N(Cc3ccccn3)C2)cn1 | 1472795 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][=N][Ring2][Ring1][Branch2] | Cc1cc(C)c9cn1.C16CC(=O)N7C1.c18ccccn1.C46=O.C59.N45.C78 |
CC(NC(=O)Cc1cn2ccsc2n1)C(=O)NCc1ccccc1 | 1843408 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cn2ccsc2n1.c18ccccc1.CC5C4=O.C3(=O)C7.N35.N46.C68 |
CCOC(=O)NCC1CCN(C(=O)c2ccoc2)CC1 | 1080800 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N] | C19CCN5CC1.c18ccoc1.C34=O.C58=O.CC6.O36.N47.C79 |
CCCCN(C)S(=O)(=O)NC1CCc2c(Cl)cccc21 | 681470 | [C][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N3(C)S(=O)(=O)NC1CCc2c(Cl)cccc21.CCCC3 |
CC1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)c1ccccc1 | 48270 | [C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1C(=O)Nc2cc(S(C)(=O)=O)ccc2N13.c14ccccc1.C34=O |
COCCN(C)S(=O)(=O)NC(C)(C)c1cccc(F)c1 | 1128297 | [C][O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | N3(C)S(=O)(=O)N4.c15cccc(F)c1.C45(C)C.C2C3.CO2 |
CCN(Cc1nccs1)Cc1cc(Cl)ccc1OC | 761156 | [C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C] | c17cc(Cl)ccc12.c16nccs1.N345.CC3.C46.C57.O2C |
C=CCc1ccccc1OC(=O)C1CCN(S(=O)(=O)CC)CC1 | 953244 | [C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][O] | c16ccccc13.C15CCN4CC1.S4(=O)(=O)CC.C=CC6.C25=O.O23 |
O=C(c1ccc(CO)o1)N1CCC2(CC1)Nc1ccccc1NC2=O | 1284048 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][=O] | N13CCC2(CC1)Nc1ccccc1NC2=O.c14ccc5o1.O=C34.C5O |
CCCCNC(=O)C(C)S(=O)(=O)c1ccc(C(C)C)cc1 | 635112 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | C2(=O)C(C)S(=O)(=O)c1ccc4cc1.CCCC3.C4(C)C.N23 |
Cc1cccc2nc(CS(=O)(=O)c3ccccc3F)cc(=O)n12 | 1232626 | [C][C][=C][C][=C][C][=N][C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | Cc1cccc2nc4cc(=O)n12.C4S(=O)(=O)c1ccccc1F |
CCOc1ccc2c(c1)C(NC(C)=O)C(=O)N2Cc1ccc(F)cc1 | 134748 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc2c(c1)C(N3)C(=O)N2C6.c16ccc(F)cc1.C3(C)=O.CC4.O45 |
Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)NCC(C)C)c12 | 971302 | [C][C][=N][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | Cc1nn(C)c2nc7cc6c12.c17ccccc1.C5C(C)C.C46=O.N45 |
CC(=O)c1ccc(NC(=O)c2ccc(-n3cccc3)nc2)cc1C | 1365708 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][N][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C] | c16ccc5cc1C.c17ccc8nc1.n18cccc1.CC6=O.C47=O.N45 |
CCc1ccccc1NC(=O)N1CCc2ccc(=O)n(C)c2CC1 | 1519169 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][C][Ring1][=N] | N14CCc2ccc(=O)n(C)c2CC1.c16ccccc15.C34=O.CC6.N35 |
O=C(CCOc1ccccc1)OCn1nnc2ccccc2c1=O | 74113 | [O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n16nnc2ccccc2c1=O.c15ccccc1.O=C3CC4.O3C6.O45 |
CNC(=O)Cn1c(=O)oc(=O)c2cc(C(C)=O)ccc21 | 1139937 | [C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][Ring1][#C] | n15c(=O)oc(=O)c2cc4ccc21.C3(=O)C5.C4(C)=O.CN3 |
O=C1OCC2=C1C(c1ccccc1)CC(=O)N2c1cccc(F)c1 | 47317 | [O][=C][O][C][C][=C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | O=C1OCC2=C1C4CC(=O)N23.c13cccc(F)c1.c14ccccc1 |
Cc1ccc2cc(COC(=O)c3ccco3)c(=O)[nH]c2c1 | 1780235 | [C][C][=C][C][=C][C][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Cc1ccc2cc7c(=O)[nH]c2c1.c16ccco1.C46=O.C57.O45 |
Nc1c(F)cccc1C(=O)NCc1ccc(Br)cc1 | 745809 | [N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Nc1c4cccc1F.c15ccc(Br)cc1.C24=O.N23.C35 |
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccncc1)n2CCC | 233761 | [C][C][C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][C] | n13c(=O)[nH]c(=O)c2c1nc5n24.c15ccncc1.CCCC3.C4CC |
CC1CN(C)c2ccccc2CN1C(=O)c1ncncc1Cl | 1724192 | [C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][=Branch1][C][=O][C][=N][C][=N][C][=C][Ring1][=Branch1][Cl] | CC1CN(C)c2ccccc2CN13.c14ncncc1Cl.C34=O |
CN(C(=O)c1csc(-c2cnn(C)c2)n1)C1CC1 | 675785 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][S][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring1][O][C][C][C][Ring1][Ring1] | c15csc6n1.c16cnn(C)c1.CN34.C35=O.C14CC1 |
Nc1nnc(SCC(=O)c2ccccc2)n1-c1ccccc1 | 95429 | [N][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nnc6n15.c14ccccc1.c15ccccc1.C3C4=O.S36 |
CCc1nc2nnc3c(=O)n(-c4ccccc4OC)ccc3n2n1 | 912444 | [C][C][C][N][=C][N][=N][C][C][=Branch1][C][=O][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=Ring1][#C][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][=Branch1] | c16nc2nnc3c(=O)n7ccc3n2n1.c17ccccc15.CC6.O5C |
Cc1cc(NC(=O)NCc2ccc(NC(=O)C(C)C)cc2)n(C)n1 | 1103879 | [C][C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][N][Branch1][C][C][N][=Ring2][Ring1][#Branch1] | Cc1cc7n(C)n1.c19ccc8cc1.C5(=O)C(C)C.C34=O.N37.N46.C69.N58 |
CCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C)c(C)c2)CC1 | 581053 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | c16ccc(C)c(C)c1.N15CCC7CC1.CCS5(=O)=O.C34=O.N37.N46 |
CCCc1nc(C(C)(C)NC(=O)c2cc(C)nn2C)no1 | 1682499 | [C][C][C][C][=N][C][Branch2][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=N][O][Ring2][Ring1][C] | c15cc(C)nn1C.c16nc7no1.C47(C)C.CCC6.C35=O.N34 |
COc1ccccc1C(NC(=O)NCC1CCCO1)C(C)(C)C | 1292937 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] | c14ccccc18.C58C(C)(C)C.C17CCCO1.C23=O.CO4.N25.N36.C67 |
O=C1COc2cc(C(=O)NCc3ccc4c(c3)OCCO4)ccc2N1 | 597835 | [O][=C][C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2] | O=C1COc2cc7ccc2N1.c18ccc2c(c1)OCCO2.C57=O.N56.C68 |
CCNC(=O)Cc1coc2cc(C)c(Cl)c(C)c12 | 287572 | [C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][N][Ring1][=Branch2] | c15coc2cc(C)c(Cl)c(C)c12.C3(=O)C5.CC4.N34 |
CCOc1cccc(NC(=O)CNS(C)(=O)=O)c1 | 671749 | [C][C][O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#C] | c14cccc7c1.C2(=O)C5.S6(C)(=O)=O.CC3.O34.N27.N56 |
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