SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COCCNC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O | 104120 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c17cccc(Cl)c1C.C2(=O)C5.S6(C)(=O)=O.C3C4.N567.CO3.N24 |
CCOCc1ncn2c1CN(S(=O)(=O)c1cccc(C)c1)CC2 | 1930025 | [C][C][O][C][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][S] | c16ncn2c1CN5CC2.S5(=O)(=O)c1cccc(C)c1.CC3.O34.C46 |
CSc1nc(N2CCOCC2)c2sccc2n1 | 45646 | [C][S][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][S][C][=C][C][Ring1][Branch1][=N][Ring1][#C] | c14nc3c2sccc2n1.N13CCOCC1.CS4 |
OCc1cc(-c2ccccc2)n(Cc2ccc(F)cc2)n1 | 1127390 | [O][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][Ring1] | c14cc6n3n1.c15ccc(F)cc1.c16ccccc1.OC4.C35 |
COc1ccccc1CC(=O)NCc1nc(C)sc1C | 1317632 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C] | c13ccccc16.c15nc(C)sc1C.C6C2=O.CO3.N24.C45 |
Cc1cccc(CN(Cc2ccccn2)S(C)(=O)=O)c1 | 1000513 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1] | Cc1cccc7c1.c16ccccn1.S5(C)(=O)=O.N345.C37.C46 |
Cc1nc(C)c(C(=O)N2CC(OCc3cccc4ccccc34)C2)o1 | 1335354 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][S][O][Ring2][Ring1][Branch2] | c19cccc2ccccc12.Cc1nc(C)c8o1.N15CC7C1.C58=O.O67.C69 |
Cc1nc(-c2cnn(C)c2)sc1C(=O)N(C(C)C)C1CCC1 | 1185119 | [C][C][N][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][Ring1][Ring2] | Cc1nc7sc16.c17cnn(C)c1.C15CCC1.C36=O.N345.C4(C)C |
NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1 | 160834 | [N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][O][C][C][C][Ring1][Ring1] | c17nnc4n16.c15cccs1.NC(=O)C3.C16CC1.S37.C45 |
CC(NC(=O)Nc1ccccc1)C(=O)N=c1sccn1C | 961956 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][=C][S][C][=C][N][Ring1][Branch1][C] | CC4C(=O)N=c1sccn1C.c15ccccc1.C23=O.N24.N35 |
CNS(=O)(=O)c1cc(C(=O)NC2CCCCNC2=O)n(C)c1 | 570372 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][N][Branch1][C][C][C][=Ring1][P] | S4(=O)(=O)c1cc6n(C)c1.C15CCCCNC1=O.C36=O.CN4.N35 |
Cc1cc(NC(=O)NCCCO)ccc1Br | 889834 | [C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][C][C][O][=C][C][=C][Ring1][=C][Br] | Cc1cc5ccc1Br.C4CCO.C23=O.N25.N34 |
Cc1nn(C)c(C)c1CC(=O)Nc1cccc(-c2ncn(C)n2)c1 | 1561626 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][Ring1][N] | Cc1nn(C)c(C)c15.c14cccc6c1.c16ncn(C)n1.C5C3=O.N34 |
CC(CNC(=O)c1ccc(OC(F)F)cc1)N1CCOCC1 | 408790 | [C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c16ccc3cc1.N14CCOCC1.CC4C5.O3C(F)F.C26=O.N25 |
COc1cccc(-n2nnc(C(=O)NCCCNC(C)=O)c2C)c1 | 413652 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][N][=N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][N][C][Branch1][C][C][=O][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | c15cccc9c1.n19nnc8c1C.C6CC7.C38=O.C4(C)=O.CO5.N36.N47 |
CCc1c(C)nc(-c2ccc(OC)c(O)c2)[nH]c1=O | 498917 | [C][C][C][=C][Branch1][C][C][N][=C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][NH1][C][Ring1][S][=O] | c14c(C)nc5[nH]c1=O.c15ccc3c(O)c1.CC4.O3C |
Nc1nc2cc3c(cc2n1Cc1ccccc1)OCCO3 | 1084186 | [N][C][=N][C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][S] | Nc1nc2cc3c(cc2n14)OCCO3.c15ccccc1.C45 |
CC1CSc2ccccc2N1S(=O)(=O)c1cn(C(C)C)cn1 | 1756459 | [C][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][Ring1][Branch2] | CC1CSc2ccccc2N13.S3(=O)(=O)c1cn4cn1.C4(C)C |
O=C(Nc1cc(-c2ccco2)nn1CCO)c1ccc2c(c1)OCO2 | 569219 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][#Branch2][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c14cc7nn16.c17ccco1.O=C35.C6CO.N34 |
CCc1onc(C)c1NC(=O)CCOc1ccccc1OC | 1326202 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c17onc(C)c16.c14ccccc15.C2(=O)CC3.CC7.N26.O34.O5C |
CCNC(=O)c1ccc(CNc2cccc(F)n2)cc1 | 667337 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][N][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1][C][=C][Ring1][#C] | c17ccc8cc1.c16cccc(F)n1.C37=O.CC4.N34.C58.N56 |
OCc1ccc(OCC2NCCc3cc(F)ccc32)cc1 | 1529751 | [O][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | C4C1NCCc2cc(F)ccc21.c16ccc5cc1.OC6.O45 |
CC(NC(=O)C(C)(C)C)C(=O)Nc1cc(Cl)c(N)c(Cl)c1 | 386552 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2] | c15cc(Cl)c(N)c(Cl)c1.C2(=O)C(C)(C)C.CC4C3=O.N24.N35 |
O=C(Nc1ccncc1)NC1CCc2c(Cl)cccc21 | 666275 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N4C1CCc2c(Cl)cccc21.c15ccncc1.O=C34.N35 |
Cc1ccn(Cc2nc(-c3ccsc3)oc2C)c(=O)c1 | 989007 | [C][C][C][=C][N][Branch2][Ring1][Ring1][C][C][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring1] | Cc1ccn4c(=O)c1.c15nc6oc1C.c16ccsc1.C45 |
CCOc1cc(C(NC(C)=O)NC(C)=O)ccc1OC(C)=O | 229642 | [C][C][O][C][=C][C][Branch1][S][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#C][O][C][Branch1][C][C][=O] | c16cc%10ccc17.C89%10.C3(C)=O.C4(C)=O.C2(C)=O.CC5.O56.N38.N49.O27 |
N#CCCCCCC(=O)c1ccccc1Br | 55198 | [N][#C][C][C][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | N#CCCCCCC2=O.c12ccccc1Br |
NC(=O)C1CCN(C(=O)c2nccc3c(N)cccc23)CC1 | 1530313 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c15nccc2c(N)cccc12.C16CCN4CC1.NC6=O.C45=O |
CCc1ccc2oc(=O)cc(CNC(=O)C(C)C)c2c1 | 551354 | [C][C][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][=C][=C][Ring2][Ring1][C] | c15ccc2oc(=O)cc6c2c1.C3(=O)C(C)C.CC5.C46.N34 |
N#Cc1cccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c1 | 1599245 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | N#Cc1cccc(S3(=O)=O)c1.c14ccc5cc1.C5(N)=O.N34 |
Cc1noc(C)c1COc1ccccc1C(=O)N1CCNC(=O)C1 | 1823373 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1] | Cc1noc(C)c16.c14ccccc15.N12CCNC(=O)C1.C25=O.C36.O34 |
COC(=O)NCCOC(=O)c1csc(-c2ccc(C)o2)n1 | 1889941 | [C][O][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][Ring1][O] | c18csc9n1.c19ccc(C)o1.C35=O.C7C6.C48=O.CO3.N57.O46 |
COC(=O)C1CC(O)CN1Cc1ccc(C(C)(C)C)s1 | 1443629 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2] | C14CC(O)CN13.c15ccc6s1.C6(C)(C)C.C24=O.CO2.C35 |
COCCNC(=O)c1cc(OCC(=O)N2CCCC2)n(C)n1 | 783170 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][N][=Ring1][#C] | c19cc7n(C)n1.N14CCCC1.C6C4=O.C5C8.C39=O.CO5.N38.O67 |
COc1cc(CCC(=O)N(C)CC(=O)N(C)C)cc(OC)c1 | 731919 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c14cc5cc7c1.C7CC2=O.C6C3=O.N26C.N3(C)C.CO4.O5C |
O=C(COc1ccc2ccccc2c1)NCCc1ccoc1 | 1523884 | [O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][C][=C][O][C][=Ring1][Branch1] | c15ccc2ccccc2c1.c17ccoc1.O=C3C4.C6C7.O45.N36 |
COC(=O)C1CCC(=O)N1c1cc(OC)ccc1OC | 216085 | [C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C] | c16cc3ccc14.C15CCC(=O)N16.C25=O.CO2.O3C.O4C |
CN(CCCn1cc(-c2cncnc2)nn1)c1ccccc1 | 1451196 | [C][N][Branch2][Ring1][Branch1][C][C][C][N][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15cc6nn1.c16cncnc1.c14ccccc1.C3CC5.CN34 |
COC(OC)(OC)C(C)(C)c1ccc2c(c1)CC(=O)N2C | 1121085 | [C][O][C][Branch1][Ring1][O][C][Branch1][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C] | c16ccc2c(c1)CC(=O)N2C.C345C6(C)C.CO3.O4C.O5C |
CN(C)C(=O)CN1CCN(C(=O)c2ccccc2F)CC1 | 497554 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] | N15CCN4CC1.c16ccccc1F.C3(=O)C5.CN3C.C46=O |
CC(Oc1ccccc1)C(=O)NC1CCSc2c(F)cccc21 | 1846834 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | N3C1CCSc2c(F)cccc21.c15ccccc1.CC4C3=O.O45 |
O=C(c1cnc2nc(C(F)(F)F)nn2c1)c1ccccc1O | 192627 | [O][=C][Branch2][Ring1][Branch2][C][C][=N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][=Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c13cnc2nc5nn2c1.c14ccccc1O.C5(F)(F)F.O=C34 |
CC(C)C1C(=O)NCCN1C(=O)Cc1c(F)cccc1F | 1728653 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | C13C(=O)NCCN12.c14c(F)cccc1F.C2(=O)C4.CC3C |
C#CCNC(=O)N1CCN(C(=O)CCc2ccc(OC)cc2)CC1 | 805490 | [C][#C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | N14CCN5CC1.c18ccc6cc1.C5(=O)CC8.C#CC7.C34=O.N37.O6C |
CCCc1cc(C(=O)NCCCc2c(C)noc2C)[nH]n1 | 1419213 | [C][C][C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][NH1][N][=Ring2][Ring1][C] | c17c(C)noc1C.c16cc5[nH]n1.C4CC7.CCC6.C35=O.N34 |
CCOC(=O)C1CCCN(C(=O)c2ccc(OC)c(OC)c2)C1 | 10489 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][C] | c19ccc6c7c1.C18CCCN4C1.C38=O.C49=O.CC5.O35.O6C.O7C |
COC(=O)COc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 | 438839 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][P] | S6(=O)(=O)c1ccc(C)cc1.c15cccc7c1.C3(=O)C4.CO3.O45.N67 |
CN(C)c1cccc(C(=O)NCCNC(=O)C2CC2)c1 | 560699 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][P] | c17cccc9c1.CN7C.C39=O.C5C6.C48=O.C18CC1.N35.N46 |
Cc1ccc(C(O)CCNc2cccc(C#N)c2)cc1C | 708528 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc5cc1C.c14cccc(C#N)c1.C5(O)CC3.N34 |
Cc1cc2[nH]c(=O)[nH]c2cc1NC(=O)c1ccccc1F | 274445 | [C][C][=C][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1cc2[nH]c(=O)[nH]c2cc14.c15ccccc1F.C35=O.N34 |
CC(C)CNC(=O)N1CCCC(C(=O)N=c2[nH]nc3ccccn23)C1 | 1180577 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][=C][NH1][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][C] | C7(=O)N=c1[nH]nc2ccccn12.N15CCCC7C1.CC(C)C6.C45=O.N46 |
Cn1c(C(=O)c2ccncc2)nc2ccc(O)cc21 | 1706433 | [C][N][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring2][Ring1][C] | Cn1c3nc2ccc(O)cc21.c14ccncc1.C34=O |
COC(=O)C(NC(=O)c1cc[nH]c1C)c1ccc(F)cc1F | 1466361 | [C][O][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c16ccc(F)cc1F.c15cc[nH]c1C.C2(=O)C46.C35=O.CO2.N34 |
Cn1ccc(C(=O)Oc2cccc(Cl)c2Cl)cc1=O | 1211996 | [C][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][C][Ring1][P][=O] | Cn1ccc5cc1=O.c14cccc(Cl)c1Cl.C35=O.O34 |
CN(CC(O)C1CC1)C(=O)CCC(=O)c1ccccc1 | 1303799 | [C][N][Branch1][O][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CCC4=O.c14ccccc1.C3C5O.CN23.C15CC1 |
O=S(=O)(c1ccc(-c2ccccn2)s1)N1CCOCC1 | 8114 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | O=S3(=O)c1ccc4s1.c14ccccn1.N13CCOCC1 |
CCN(CC)c1ncnc2c1CCN(C(=O)C1CCCO1)CC2 | 1518680 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=C] | c16ncnc2c1CCN3CC2.C17CCCO1.N456.C37=O.CC4.C5C |
Cc1cc(S(N)(=O)=O)cc(NC(=O)CCc2cnn(C)c2)c1C | 768554 | [C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring2][Ring1][Branch1][C] | Cc1cc(S(N)(=O)=O)cc4c1C.c15cnn(C)c1.C3(=O)CC5.N34 |
c1cnc2[nH]c(C3CCOCC3)c(CN3CCOCC3)c2c1 | 1030843 | [C][=C][N][=C][NH1][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c1cnc2[nH]c6c5c2c1.C16CCOCC1.N14CCOCC1.C45 |
CCOC(=O)C(C)NC(=O)c1ccc(N(C)C)cc1 | 676022 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] | c17ccc6cc1.C2(=O)C5C.C37=O.N6(C)C.CC4.O24.N35 |
Cc1nc(CC(=O)N(C)Cc2nc(-c3cccnc3)no2)cs1 | 1152318 | [C][C][=N][C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][S][Ring2][Ring1][=Branch1] | Cc1nc6cs1.c17nc8no1.c18cccnc1.C6C4=O.N45C.C57 |
CC(=O)NCC1CCCN(C(=O)c2cc(F)c(F)cc2Cl)C1 | 909660 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][C][Ring1][P] | c16cc(F)c(F)cc1Cl.C17CCCN4C1.CC3=O.C46=O.N35.C57 |
Cc1ccc(-c2nnc(SC3CCN(C)C3=O)n2N)cc1 | 1206328 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=N][S][C][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][N][Ring1][=N][N][C][=C][Ring2][Ring1][Ring2] | Cc1ccc6cc1.c16nnc4n1N.C15CCN(C)C1=O.S45 |
CCc1ccc(C(=O)NC(C)C(=O)NC(C)CC)cc1 | 690510 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][Ring2][Ring1][C] | c17ccc6cc1.C4(C)C3=O.C5(C)CC.C26=O.CC7.N24.N35 |
CCN(CC(=O)NC(C)C)C(=O)C1(c2ccccc2)CC1 | 141840 | [C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] | c19ccccc1.C6C3=O.C189CC1.N456.C7(C)C.C48=O.CC5.N37 |
CCC(C)N(C)C(=O)NC(C)c1cc(C)oc1C | 886627 | [C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C] | c16cc(C)oc1C.CCC4C.N24C.C23=O.C56C.N35 |
O=C(Cc1noc2ccccc12)NCCNC(=O)CC1CCCCC1 | 1869025 | [O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1] | c17noc2ccccc12.C18CCCCC1.O=C3C7.C4(=O)C8.C5C6.N35.N46 |
CC1CN(C(=O)Nc2ccc(-n3cccn3)c(Cl)c2)CC(C)O1 | 908931 | [C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][N][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | CC1CN4CC(C)O1.c16ccc7c(Cl)c1.n17cccn1.C45=O.N56 |
Cc1cnc(C(=O)Oc2cccc(C(F)(F)F)c2)cn1 | 900587 | [C][C][=C][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | Cc1cnc5cn1.c14cccc6c1.C6(F)(F)F.C35=O.O34 |
CC(NC(=O)c1cccnc1)c1ccccc1Cl | 366189 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.c14cccnc1.CC35.C24=O.N23 |
Cc1ccc(-c2ncco2)cc1NC(=O)CCNC(=O)OC(C)(C)C | 1733329 | [C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | Cc1ccc9cc18.c19ncco1.C4(=O)CC7.C6(C)(C)C.C35=O.N48.N57.O36 |
Cc1nnc(NC(=O)CSc2ncnc3ccccc23)s1 | 16781 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | c17ncnc2ccccc12.Cc1nnc6s1.C4(=O)C5.N46.S57 |
CCCOc1cccc(NCc2nsc(N(C)C)n2)c1 | 1341510 | [C][C][C][O][C][=C][C][=C][C][Branch1][P][N][C][C][=N][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][Branch2][=C][Ring1][S] | c14cccc7c1.c18nsc6n1.CCC3.N6(C)C.O34.N57.C58 |
CCOCC(=O)N1CCc2c(nc(-c3ccccc3)nc2N(C)C)C1 | 980166 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][N][Branch1][C][C][C][C][Ring2][Ring1][Ring1] | N14CCc2c7nc8nc2C1.c18ccccc1.C6C4=O.N7(C)C.CC5.O56 |
Cc1cc(CNC(=O)C(Oc2ccccc2C#N)C(C)C)c(C)o1 | 1703750 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Branch1][C][C][C][=C][Branch1][C][C][O][Ring2][Ring1][#Branch1] | c15ccccc1C#N.Cc1cc7c(C)o1.C3(=O)C4C(C)C.C67.N36.O45 |
CCc1ccc(NC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)cc1 | 212753 | [C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | n16c(=O)[nH]c(=O)c2ccccc21.c17ccc5cc1.C4(=O)C6.CC7.N45 |
Cc1nn(C)c2oc(N)c(C(=O)c3ccccc3F)c12 | 1111907 | [C][C][=N][N][Branch1][C][C][C][O][C][Branch1][C][N][=C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring1][=Ring1][#C] | Cc1nn(C)c2oc(N)c4c12.c15ccccc1F.C45=O |
CCCn1ncc(-c2cccc(OC)c2)c(CC#N)c1=O | 1142960 | [C][C][C][N][N][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Branch1][Ring2][C][C][#N][C][Ring1][P][=O] | n14ncc6c5c1=O.c16cccc3c1.CCC4.C5C#N.O3C |
Cc1nnc2ccc(C(=O)N(C3CCCCC3)C3CC3)cn12 | 933365 | [C][C][=N][N][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][N][Ring2][Ring1][Branch1][Ring2][Ring1][C] | Cc1nnc2ccc7cn12.C15CCCCC1.C47=O.N456.C16CC1 |
O=C(CSc1n[nH]c(=O)n1C1CC1)c1ccc[nH]1 | 1794269 | [O][=C][Branch2][Ring1][C][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][NH1][Ring1][Branch1] | c15n[nH]c(=O)n14.c13ccc[nH]1.O=C3C2.C14CC1.S25 |
NC(=O)C(NCC(F)(F)F)c1c(F)cccc1Cl | 497056 | [N][C][=Branch1][C][=O][C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(F)cccc1Cl.NC(=O)C24.C3C(F)(F)F.N23 |
CCOCc1ccccc1NCc1noc(-c2ccsc2)n1 | 1902569 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][O][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2] | c18ccccc16.c17noc9n1.c19ccsc1.CC3.O34.C48.N56.C57 |
O=C(c1cnn2c1CCCC2)N1CCCC1c1ccccn1 | 1007243 | [O][=C][Branch1][=C][C][C][=N][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14cnn2c1CCCC2.N13CCCC15.c15ccccn1.O=C34 |
CN(CCC(F)(F)F)C(=O)c1ccc(CN2CCCC2=O)cc1 | 895975 | [C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N] | c15ccc7cc1.C4CC(F)(F)F.N16CCCC1=O.CN34.C35=O.C67 |
COC(=O)c1ccc(C)c(NC(=O)CSc2nccn2C)c1 | 113379 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c17ccc(C)c6c1.c18nccn1C.C4(=O)C5.C37=O.CO3.N46.S58 |
CC(=O)NC(C)(C(=O)N1CCCC1Cn1cccn1)C1CC1 | 957808 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][C][C][Ring1][Ring1] | C47(C)C3=O.N13CCCC16.n15cccn1.CC2=O.C17CC1.N24.C56 |
CCc1cc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cs1 | 288859 | [C][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][S][Ring1][O][=C][S][Ring2][Ring1][Ring1] | c15nc(C)c6s1.c18cc7cs1.C37=O.C46=O.N4(C)C.CC8.N35 |
COc1ccc(F)cc1C(C#N)Cc1ccc(C#N)cc1 | 791415 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][#N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c12ccc(F)cc13.c14ccc(C#N)cc1.C3(C#N)C4.CO2 |
COc1ccc(CCNc2cc(C)c3nc(N)nn3c2)cc1 | 1723642 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][C][=C][Branch1][C][C][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16cc(C)c2nc(N)nn2c1.c14ccc7cc1.C7C5.CO4.N56 |
Cc1csc(COC(=O)c2cn(C)nc2C(C)(C)C)n1 | 1429325 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring1] | c15cn(C)nc17.Cc1csc6n1.C7(C)(C)C.C35=O.C46.O34 |
O=C(CCCOc1ccc(Cl)cc1)N1CCCCC1 | 51750 | [O][=C][Branch1][S][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c14ccc(Cl)cc1.O=C2CCC3.N12CCCCC1.O34 |
N#CC(NC(=O)CCc1ccc(Br)cc1)C1CCOC1 | 1555565 | [N][#C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][O][C][Ring1][Branch1] | c15ccc(Br)cc1.C2(=O)CC5.C14CCOC1.N#CC34.N23 |
COc1ccc(OC)c(CCC(=O)Nc2cc(C)n[nH]2)c1 | 632912 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c14ccc5c7c1.c16cc(C)n[nH]1.C7CC3=O.CO4.O5C.N36 |
CC1CCN(C(=O)c2ccc(=O)n(-c3ccccc3)c2)CC1 | 1511233 | [C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C][C][Ring2][Ring1][Branch1] | c15ccc(=O)n6c1.CC1CCN4CC1.c16ccccc1.C45=O |
COC(=O)c1ccccc1NCC(=O)NC1(C#N)CCCCC1 | 193819 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2] | C15(C#N)CCCCC1.c17ccccc16.C4C3=O.C27=O.CO2.N46.N35 |
COc1ccc(OC(=O)c2ccc3c(c2)[nH]c(=O)n3C)cc1 | 1047737 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring2] | c17ccc2c(c1)[nH]c(=O)n2C.c15ccc6cc1.C47=O.CO5.O46 |
Oc1cc(CNc2ccon2)ccc1OC(F)F | 1262343 | [O][C][=C][C][Branch1][#Branch2][C][N][C][C][=C][O][N][=Ring1][Branch1][=C][C][=C][Ring1][=N][O][C][Branch1][C][F][F] | Oc1cc6ccc13.c15ccon1.O3C(F)F.C46.N45 |
COC(=O)c1cccc(OC(=O)Cn2c(C)c(C)sc2=O)c1 | 780372 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][C] | n17c(C)c(C)sc1=O.c16cccc5c1.C4(=O)C7.C36=O.CO3.O45 |
COc1ccc(CN(C(=O)NC(C)c2c(C)noc2C)C2CC2)cc1 | 1049262 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.c1%10c(C)noc1C.N368.C34=O.C7%10C.C18CC1.CO5.C69.N47 |
COCCNC(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl | 1609085 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=C][Cl] | c16ccc7cc1Cl.N17C(=O)CCS1(=O)=O.C4C5.C36=O.CO4.N35 |
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