SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=S(=O)(c1c(Cl)cccc1Cl)N1Cc2cncnc2C1 | 1525527 | [O][=S][=Branch1][C][=O][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2] | O=S3(=O)c1c(Cl)cccc1Cl.N13Cc2cncnc2C1 |
CCc1ccc(S(=O)(=O)NC(C)(C)CC)s1 | 1657410 | [C][C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][S][Ring1][=C] | c14ccc(S3(=O)=O)s1.C2(C)(C)CC.CC4.N23 |
CC(=O)NCc1ccc(C(=O)Nc2nc3ccccc3s2)cc1 | 1604494 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c17nc2ccccc2s1.c19ccc8cc1.CC4=O.C58=O.N46.C69.N57 |
O=C1N(CCC2CCCCC2)CCCC12CCN(c1ncccn1)C2 | 235553 | [O][=C][N][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][=C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][O] | O=C1N4CCCC12CCN3C2.C15CCCCC1.c13ncccn1.C4C5 |
CCOc1ccc(NC(=O)c2ncoc2-c2ccc(C)o2)cc1 | 1811501 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc6cc1.c17ncoc18.c18ccc(C)o1.C37=O.CC4.O45.N36 |
O=C(Nc1ccccc1N1CCCC1)c1cc(=O)[nH]c2ccccc12 | 299605 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c16cc(=O)[nH]c2ccccc12.c14ccccc15.N15CCCC1.O=C36.N34 |
CC(C)NC(=O)CCCC(=O)Oc1ccc2c(c1)OCCO2 | 997764 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.C4(=O)CCCC3=O.CC6C.N46.O35 |
COc1cccc(N2CCN(C(C)C(=O)Nc3ncccn3)CC2)c1 | 1051078 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][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][Ring1][P][=C][Ring2][Ring1][#Branch1] | c15cccc8c1.N18CCN6CC1.c17ncccn1.C6(C)C4=O.CO5.N47 |
CC(C)Oc1ccc(CNC(=O)C2CC=CC2)cc1 | 1165646 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][=C][Ring1][#C] | c15ccc8cc1.C17CC=CC1.CC4C.C37=O.O45.C68.N36 |
COc1c(O)c(Cl)cc2c1C(Cn1cnnn1)NCC2 | 1529093 | [C][O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][C][=C][Ring1][Branch2][C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][C][Ring1][N] | c13c(O)c(Cl)cc2c1C(C4)NCC2.n14cnnn1.CO3 |
CCOc1ccc(Br)cc1NC(=O)CCC(=O)OC | 1110986 | [C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C] | c15ccc(Br)cc16.C3(=O)CCC2=O.CC4.O45.N36.O2C |
Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)NCC1CCOC1 | 1204081 | [C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1] | Cc1cc6ccc1S4(=O)=O.N16CCCC1=O.C15CCOC1.N34.C35 |
COc1ccc(-c2cc3ncc(N)cn3n2)cc1OC | 973668 | [C][O][C][=C][C][=C][Branch1][P][C][C][=C][N][=C][C][Branch1][C][N][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][=C][Ring1][S][O][C] | c16cc2ncc(N)cn2n1.c14ccc6cc15.CO4.O5C |
CC(NC(=O)NCc1cscn1)C(C)(C)c1ccccc1 | 1122045 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC4C7(C)C.c17ccccc1.c16cscn1.C23=O.N24.N35.C56 |
CN(C)c1cnn(CCc2ccc(F)cc2)c(=O)c1 | 1922043 | [C][N][Branch1][C][C][C][C][=N][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][S] | c13cnn4c(=O)c1.c15ccc(F)cc1.CN3C.C4C5 |
CNC(=O)Cn1ccc(-c2cccc(-c3cnc4ccccc4n3)c2)n1 | 333347 | [C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][Ring1][S][=N][Ring2][Ring1][Branch1] | c18cnc2ccccc2n1.c17cccc8c1.n16ccc7n1.C5(=O)C6.CN5 |
C#CCN1CCN(CC(=O)Nc2ccc(C)c(Cl)c2)CC1 | 1912475 | [C][#C][C][N][C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | c16ccc(C)c(Cl)c1.N14CCN5CC1.C5C3=O.C#CC4.N36 |
Cc1ccc(-c2n[nH]cc2CN2CCN(CC(F)F)CC2)cc1 | 1433160 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc6cc1.N13CCN4CC1.c16n[nH]cc15.C4C(F)F.C35 |
Cc1ncsc1CN1CCOC2C(OCC(=O)N(C)C)CCC21 | 1926409 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][C][C][O][C][C][Branch1][N][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][N][Ring1][S] | N16CCOC2C5CCC21.Cc1ncsc17.C4C3=O.N3(C)C.C67.O45 |
CC(=O)NCCCC(=O)Nc1cc(C#N)ccc1C | 700782 | [C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C] | c15cc(C#N)ccc1C.C4CCC3=O.CC2=O.N24.N35 |
Cc1ccc(C(=O)N2CCN(Cc3ccco3)CC2)cc1 | 288362 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2] | Cc1ccc6cc1.N14CCN5CC1.c17ccco1.C46=O.C57 |
CCCN(CC#Cc1ccccc1)C(=O)c1cnn2cc(C)cnc12 | 757705 | [C][C][C][N][Branch1][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][C][=C][Branch1][C][C][C][=N][C][=Ring1][#Branch2][Ring1][#Branch1] | c16cnn2cc(C)cnc12.C5C#Cc1ccccc1.CCC4.N345.C36=O |
C#CCOc1ccc(C2CC(O)=Nc3nc(NC)sc32)cc1 | 833783 | [C][#C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][C][Branch1][C][O][=N][C][N][=C][Branch1][Ring1][N][C][S][C][=Ring1][#Branch1][Ring1][N][C][=C][Ring2][Ring1][C] | c15ccc(C2CC(O)=Nc3nc6sc32)cc1.C#CC4.O45.N6C |
Cc1ccc(C(CNC(=O)C2CC(=O)N(C)C2)N2CCOCC2)cc1 | 763909 | [C][C][=C][C][=C][Branch2][Ring1][S][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.C16CC(=O)N(C)C1.N14CCOCC1.C47C5.C36=O.N35 |
CC(C)CNC(=O)c1cn(C)c2cccc(N)c2c1=O | 842683 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][N][=O] | c15cn(C)c2cccc(N)c2c1=O.CC(C)C4.C35=O.N34 |
CCNC(=O)CN(CC)C(=O)c1ccnc(-n2cncn2)c1 | 780805 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O] | c18ccnc9c1.n19cncn1.C3(=O)C6.N467.C48=O.CC5.N35.C7C |
CCn1nc(C)c(NC(=O)c2cc3ccc(F)cc3n2C)c1C | 544393 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C] | c16cc2ccc(F)cc2n1C.n17nc(C)c5c1C.C46=O.CC7.N45 |
COc1ccc(OC)c(NC(=O)CCc2ccsc2)c1 | 152081 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][=C][Ring2][Ring1][C] | c14ccc5c6c1.C3(=O)CC7.c17ccsc1.CO4.O5C.N36 |
CCn1nnc2cc(C(=O)OCCc3scnc3C)ccc21 | 1051921 | [C][C][N][N][=N][C][=C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][S][C][=N][C][=Ring1][Branch1][C][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | n17nnc2cc6ccc21.c18scnc1C.C46=O.C5C8.CC7.O45 |
CC1CCc2onc(C(=O)NCCc3c[nH]c4ccccc34)c2C1 | 333903 | [C][C][C][C][C][O][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1] | CC1CCc2onc7c2C1.c18c[nH]c2ccccc12.C57=O.C6C8.N56 |
O=C(COc1ccc2c(c1)OCO2)NCc1ccccn1 | 1594634 | [O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c17ccccn1.O=C3C4.O45.N36.C67 |
c1ccc2c(-c3nc(-c4ccncc4)no3)cc(C3CC3)nc2c1 | 1069521 | [C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | c1ccc2c6cc5nc2c1.c16nc7no1.c17ccncc1.C15CC1 |
CN(C)C(=O)CNS(=O)(=O)Cc1ccccc1C(F)(F)F | 1720096 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c15ccccc16.S4(=O)(=O)C5.C2(=O)C3.C6(F)(F)F.CN2C.N34 |
CCCN(CCc1nc(-c2ccco2)no1)C(=O)c1cccc(F)c1 | 1520278 | [C][C][C][N][Branch2][Ring1][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc(F)c1.c17nc8no1.c18ccco1.CCC4.N345.C5C7.C36=O |
COc1cccc(N2CCN(c3nc(C)c(C)c(=O)[nH]3)CC2)c1 | 250375 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][Ring1][=Branch2][C][C][Ring1][#C][=C][Ring2][Ring1][Branch1] | c15nc(C)c(C)c(=O)[nH]1.c14cccc6c1.N16CCN5CC1.CO4 |
O=C(Nc1ccc(Cl)c(F)c1)c1cccc(-n2cnnn2)c1 | 615089 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | c14ccc(Cl)c(F)c1.c15cccc6c1.n16cnnn1.O=C35.N34 |
COC(=O)C(C)C(NC(=O)Nc1cnn(C(C)C)c1)c1ccccc1 | 1290940 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C(C)C58.c16cnn7c1.c18ccccc1.C34=O.C7(C)C.CO2.N35.N46 |
CC1CCCC(OC(=O)C(C)OCC(F)(F)F)C1 | 1559773 | [C][C][C][C][C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][P] | CC1CCCC5C1.C2(=O)C3C.C4C(F)(F)F.O25.O34 |
COc1ccc(NC(C)C(=O)NC(C)c2ccccc2)cn1 | 409138 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | c14ccc7cn1.c18ccccc1.C5(C)C3=O.C68C.CO4.N57.N36 |
Cc1nnc(S(=O)(=O)Cc2ccon2)n1CCc1cccs1 | 1168986 | [C][C][=N][N][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][N][Ring1][=C][C][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1nnc(S(=O)(=O)C4)n13.c14ccon1.c15cccs1.C3C5 |
CN(C)C(=O)C1CCCN1C(=O)c1cc(=O)c2ccccc2o1 | 747787 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | c16cc(=O)c2ccccc2o1.C15CCCN14.CN3C.C35=O.C46=O |
CC(=O)NC(C)C(=O)Nc1cc(Cl)ccc1C(=O)NC(C)C | 1226337 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c17cc(Cl)ccc18.C5(C)C3=O.CC2=O.C48=O.C6(C)C.N25.N37.N46 |
CC1CCCC(C)N1C(=O)Cn1cnc2c(cnn2C)c1=O | 387180 | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O] | n14cnc2c(cnn2C)c1=O.CC1CCCC(C)N13.C3(=O)C4 |
CCc1ncc2c(n1)CN(C(=O)c1ccc(-n3cccc3)c(C)c1)C2 | 1860227 | [C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][N][C][Ring2][Ring1][Ring2] | c16ncc2c(n1)CN4C2.c15ccc7c(C)c1.n17cccc1.C45=O.CC6 |
CC(=O)c1cccc(NC(=O)c2ncc(C)c3c(N)cccc23)c1 | 1531230 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][N][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c16ncc(C)c2c(N)cccc12.c17cccc5c1.CC7=O.C46=O.N45 |
COc1cccc(CNC(=O)Nc2cc(F)ccc2F)c1 | 582015 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring1] | c17cc(F)ccc1F.c15cccc8c1.C34=O.CO5.C68.N36.N47 |
CCn1nc(C)c2c(C(=O)NCC(C)C)cc(C)nc21 | 399797 | [C][C][N][N][=C][Branch1][C][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Branch1][C][C][N][=C][Ring1][=C][Ring2][Ring1][C] | n16nc(C)c2c5cc(C)nc21.C4C(C)C.C35=O.CC6.N34 |
CCOC(=O)N1CCC(NC(=O)c2cc(=O)c3ccccc3o2)CC1 | 372145 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][Ring2][Ring1][Ring2] | c19cc(=O)c2ccccc2o1.N15CCC8CC1.C45=O.C69=O.CC7.O47.N68 |
CCC1(CNC(=O)NCCCN2CCCC2=O)CCCC1 | 1460144 | [C][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][C][C][Ring2][Ring1][Ring1] | C189CCCC1.N17CCCC1=O.C6CC7.C34=O.CC8.C59.N35.N46 |
COc1cccc(CNn2nnnc2N)c1OCC(N)=O | 338550 | [C][O][C][=C][C][=C][C][Branch1][O][C][N][N][N][=N][N][=C][Ring1][Branch1][N][=C][Ring1][=C][O][C][C][Branch1][C][N][=O] | c14cccc6c15.C6Nn1nnnc1N.C3C(N)=O.CO4.O35 |
Cc1n[nH]c(=NC(=O)CCc2ccsc2)n1C | 1546995 | [C][C][=N][NH1][C][=Branch1][#C][=N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][N][Ring1][#C][C] | Cc1n[nH]c(=NC(=O)CC3)n1C.c13ccsc1 |
CN(Cc1ccco1)C(=O)NCc1nnc2n1CCC2 | 608073 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1] | c18nnc2n1CCC2.c17ccco1.CN35.C34=O.C57.N46.C68 |
CC1CCCN(C(=O)c2ccc(Cl)c(N)c2)C1 | 1620796 | [C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2][C][Ring1][S] | c14ccc(Cl)c(N)c1.CC1CCCN3C1.C34=O |
CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1C1CC1 | 293310 | [C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=N][N][=C][Ring1][S][C][C][C][Ring1][Ring1] | n16c7nnc18.c15nnc(C)s1.C4C3=O.C18CC1.CC6.S47.N35 |
CCOc1ccc(NC(=O)Cn2cc(C)c(N)n2)cc1 | 1024869 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring1][P] | c15ccc6cc1.n17cc(C)c(N)n1.C3(=O)C7.CC4.O45.N36 |
CCOC(=O)Nc1cccc(Oc2cc(C)nc3ncnn23)c1 | 813445 | [C][C][O][C][=Branch1][C][=O][N][C][=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][Ring1][P] | c17cc(C)nc2ncnn12.c19cccc8c1.C45=O.CC6.O46.N59.O78 |
CN(C)c1nc(CNC(=O)N2CCc3cc(F)ccc3C2)cs1 | 1448690 | [C][N][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=C][S][Ring2][Ring1][Ring2] | N15CCc2cc(F)ccc2C1.c17nc8cs1.CN7C.C45=O.C68.N46 |
CC(CC#N)N(C)C(=O)Nc1cc(F)ccc1OCC(F)(F)F | 1290344 | [C][C][Branch1][Ring2][C][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F] | c17cc(F)ccc15.CC6CC#N.C4C(F)(F)F.N26C.C23=O.N37.O45 |
CCn1ncc(Cl)c1C(=O)N1CCCC(C)C1 | 1767414 | [C][C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | n14ncc(Cl)c13.N12CCCC(C)C1.C23=O.CC4 |
Cc1ccc(N2CC(C(=O)N3CCC4(CCC4)C3)CCC2=O)cc1C | 1350027 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2][C][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc7cc1C.N17CC6CCC1=O.N15CCC2(CCC2)C1.C56=O |
CCNC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1 | 237198 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=C] | c16ccc3c(S5(=O)=O)c1.C26=O.N5(C)C.CC4.N24.O3C |
CN1CC(C(=O)Nc2csc(N3CCCCC3)n2)CC1=O | 1540244 | [C][N][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][S][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][O][C][C][Ring2][Ring1][Ring1][=O] | CN1CC7CC1=O.c15csc6n1.N16CCCCC1.C47=O.N45 |
CCOC(=O)c1c(C)oc2ncnc(NCCc3ccsc3)c12 | 280261 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=N][C][=N][C][Branch1][O][N][C][C][C][C][=C][S][C][=Ring1][Branch1][=C][Ring2][Ring1][C][Ring1][=C] | c18c(C)oc2ncnc7c12.c19ccsc1.C48=O.C6C9.CC5.O45.N67 |
COC(=O)C1CCN(C(=O)C2(c3ccc(F)cc3)CC2)CC1 | 346952 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | C16CCN5CC1.c18ccc(F)cc1.C178CC1.C46=O.C57=O.CO4 |
COCCN(Cc1ccc(F)cc1Cl)C(=O)C1CC2CCC1O2 | 965367 | [C][O][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1] | c18ccc(F)cc1Cl.C17CC2CCC1O2.C4C5.N356.C37=O.CO4.C68 |
O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccccc1 | 155410 | [O][=C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C128CC3CC(CC(C3)C1)C2.c19ccccc1.O=C4CC6.C58=O.N56.N47.C79 |
CC(Sc1ccccn1)C(=O)Nc1ccccc1Cl | 282002 | [C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccccc1Cl.c15ccccn1.CC3C2=O.S35.N24 |
N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1 | 77467 | [N][#C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][=Branch1] | c16ccc(F)c(F)c1F.N#Cc1ccc7cc1.C5C4=O.C37=O.O35.N46 |
C#Cc1cccc(NC(=O)CNC(=O)NCC(C)C)c1 | 681854 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | C#Cc1cccc7c1.C2(=O)C5.C6C(C)C.C34=O.N27.N35.N46 |
O=C(c1cc2ccccc2o1)N1CCc2sccc2C1 | 210197 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | c14cc2ccccc2o1.N13CCc2sccc2C1.O=C34 |
COc1ccc(NCC(=O)Nc2ccc(Cl)cc2)cn1 | 322353 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C] | c14ccc6cn1.c17ccc(Cl)cc1.C5C3=O.CO4.N56.N37 |
CC(=O)Nc1cccc(C(=O)N2CCCC3CCCCC32)c1 | 734185 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][C] | N15CCCC2CCCCC21.c16cccc7c1.CC4=O.C57=O.N46 |
Nn1c(CSc2ccccn2)nc2ccccc2c1=O | 1816088 | [N][N][C][Branch1][O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | Nn1c4nc2ccccc2c1=O.c15ccccn1.C34.S35 |
Cc1ccc(CC(=O)Nc2ccc(Oc3ncccn3)cc2)cc1 | 1831585 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.c17ccc6cc1.c15ncccn1.C8C4=O.N47.O56 |
O=C(OCc1cccc(Cl)c1Cl)c1cnccn1 | 1595702 | [O][=C][Branch1][#C][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][N][=C][C][=N][Ring1][=Branch1] | c15cccc(Cl)c1Cl.c14cnccn1.O=C24.O23.C35 |
CC(C)OCCCNC(=O)NC(C)c1ccncc1 | 636094 | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c18ccncc1.C5CC6.CC4C.C23=O.C78C.O45.N26.N37 |
Cc1ccc2ncc(C(=O)OCC(F)(F)C(F)F)n2c1 | 1389974 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][N][Ring1][#C][C][=Ring2][Ring1][Ring1] | Cc1ccc2ncc5n2c1.C4C(F)(F)C(F)F.C35=O.O34 |
CC(C)n1nccc1NC(=O)CSc1nnnn1C(C)C | 1801512 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][C] | n15nccc14.c17nnnn16.C2(=O)C3.CC5C.C6(C)C.N24.S37 |
Cc1ccsc1CN(C)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C | 1016490 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch2][C] | c15c(C)[nH]c(=O)c(C#N)c1C.Cc1ccsc14.C2(=O)CC5.N23C.C34 |
N#CC(NC(=O)c1ccccc1)c1ccc(Cl)cc1 | 706689 | [N][#C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.c14ccccc1.N#CC35.C24=O.N23 |
Cc1nnc2n1CCN(CC(O)COc1ccc3ccccc3c1)C2 | 940690 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch1] | Cc1nnc2n1CCN6C2.c15ccc2ccccc2c1.C6C(O)C4.O45 |
COc1ccc(C2C(C(=O)Nc3ccccc3)CCC(=O)N2C)cc1 | 1012380 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][S][C][C][=C][Ring2][Ring1][#Branch1] | C18C7CCC(=O)N1C.c15ccc8cc1.c16ccccc1.C47=O.CO5.N46 |
CCn1nc(C)cc1C(=O)NCCc1ccc(C)o1 | 542444 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | n15nc(C)cc14.c16ccc(C)o1.C24=O.C3C6.CC5.N23 |
CN(C(=O)c1ccc(CSc2ncn[nH]2)cc1)C1CCCCCC1 | 1187820 | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][=N][C][C][C][C][C][C][C][Ring1][#Branch1] | c16ccc7cc1.C15CCCCCC1.c18ncn[nH]1.CN35.C36=O.C47.S48 |
COc1ccc(C(C)=O)cc1CSc1ncnc2sccc12 | 75548 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][S][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c17ncnc2sccc12.c13ccc5cc16.C5(C)=O.CO3.C46.S47 |
CNC(=O)c1ccc(Cl)c(NC(=O)NCC(C)C)c1 | 653259 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][Ring1][#C] | c17ccc(Cl)c6c1.C5C(C)C.C27=O.C34=O.CN2.N36.N45 |
CC1c2c(cc(=O)n(C)c2O)C(=O)N1Cc1ccccc1 | 1599012 | [C][C][C][C][=Branch1][=C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][O][C][=Branch1][C][=O][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1c2c(cc(=O)n(C)c2O)C(=O)N13.c14ccccc1.C34 |
CC(C)c1n[nH]c(C2CN(CC(=O)NC3CCOCC3)CCO2)n1 | 1718992 | [C][C][Branch1][C][C][C][=N][NH1][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][=Branch1][C][C][O][Ring1][S][=N][Ring2][Ring1][Branch1] | C18CN5CCO1.c17n[nH]c8n1.C16CCOCC1.C5C4=O.CC7C.N46 |
CCC(=O)N(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)C1CC1 | 468689 | [C][C][C][=Branch1][C][=O][N][Branch2][Ring1][N][C][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][Branch1][C][C][C][=Ring1][O][C][C][C][C][Ring1][Ring1] | c17c(C)c6n(C)c1C.CCC3=O.C4C7=O.N345.C26=O.C15CC1.O2C |
COC(=O)CCNc1ccc(S(C)(=O)=O)cc1 | 485102 | [C][O][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(C)(=O)=O)cc1.C2(=O)CC3.CO2.N34 |
COc1cccc(CNC(=O)CNC(=O)c2cccc(C)c2)c1OC | 606498 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][O][C] | c15cccc%10c16.c19cccc(C)c1.C3(=O)C8.C49=O.CO5.C7%10.N37.N48.O6C |
Cc1nc(C2=CCC(C)O2)sc1C(=O)N1CCCC1C1=NC=CC1 | 856041 | [C][C][N][=C][Branch1][O][C][=C][C][C][Branch1][C][C][O][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][Ring1][Branch1] | Cc1nc(C2=CCC(C)O2)sc14.N13CCCC1C1=NC=CC1.C34=O |
O=C(CCN1C(=O)COc2ccccc21)NCCc1ccc(F)cc1 | 1779199 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C3CCN1C(=O)COc2ccccc21.c15ccc(F)cc1.C4C5.N34 |
CC1(C)N=C(c2ccc(F)cc2)C(=O)N1CC(=O)Nc1ccccc1 | 979759 | [C][C][Branch1][C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1(C)N=C(c2ccc(F)cc2)C(=O)N15.c14ccccc1.C5C3=O.N34 |
COc1ccc(C(=O)NCc2cnn3ccccc23)cc1 | 1879440 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c18cnn2ccccc12.c15ccc7cc1.C47=O.CO5.N46.C68 |
CC1CN(C(=O)C2Cc3ccccc3O2)CC(C)O1 | 436479 | [C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Branch1][C][C][O][Ring2][Ring1][C] | C15Cc2ccccc2O1.CC1CN4CC(C)O1.C45=O |
N#Cc1cccc(NC(=O)CSc2nnc3ccccn23)c1 | 109643 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c17nnc2ccccn12.N#Cc1cccc6c1.C4(=O)C5.N46.S57 |
CCCn1ncc(S(=O)(=O)NCc2cccnc2)c1N | 1898141 | [C][C][C][N][N][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][S][N] | n15ncc(S4(=O)=O)c1N.c16cccnc1.CCC5.N34.C36 |
COC(=O)c1csc(NC(=O)N(C)Cc2ccoc2C)c1 | 1908512 | [C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring1][P] | c18csc7c1.c19ccoc1C.C38=O.C45=O.N56C.CO3.N47.C69 |
N#CC1(NC(=O)c2ccc(NC(=O)Nc3ccccc3)s2)CC1 | 1704141 | [N][#C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C][C][C][Ring2][Ring1][Branch1] | c1%10ccc8s1.c19ccccc1.N#CC17CC1.C4%10=O.C56=O.N47.N58.N69 |
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