SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)CCSc1nnc(-c2ccco2)n1N | 386461 | [C][O][C][=Branch1][C][=O][C][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][N] | c15nnc6n1N.C3(=O)CC4.c16ccco1.CO3.S45 |
CCc1nc(CCNC(=O)c2ccc(C(=O)OC)s2)cs1 | 1688802 | [C][C][C][=N][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][S][Ring1][=Branch2][=C][S][Ring2][Ring1][Ring1] | c18nc9cs1.c16ccc7s1.C9C5.C46=O.C37=O.CC8.N45.O3C |
COc1ccccc1CNC(=O)Cn1c(CO)nc2ccccc21 | 108882 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][Branch1][Ring1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n16c7nc2ccccc21.c14ccccc18.C3(=O)C6.CO4.C58.N35.C7O |
COc1ccc2c(NCC(C)O)nc(C(F)(F)F)nc2c1 | 430793 | [C][O][C][=C][C][=C][C][Branch1][Branch2][N][C][C][Branch1][C][C][O][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c13ccc2c5nc6nc2c1.C4C(C)O.C6(F)(F)F.CO3.N45 |
CCCCN1CC(C(=O)Nc2ccc(C(C)=O)cc2)CC1=O | 170920 | [C][C][C][C][N][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][C][Ring1][P][=O] | N17CC5CC1=O.c14ccc6cc1.CCCC7.C35=O.C6(C)=O.N34 |
CCC(=O)N(C)CC(=O)Nc1ccc(Br)cc1C | 246683 | [C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C] | c15ccc(Br)cc1C.CCC2=O.C4C3=O.N24C.N35 |
COC(=O)NCC(=O)N(Cc1cccc(Cl)c1)C(C)C | 1161772 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][C][C] | c18cccc(Cl)c1.C5C4=O.C23=O.N467.C7(C)C.CO2.N35.C68 |
CN(C)C(=O)COC(=O)c1cccc(N(C)C)c1 | 58563 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2] | c16cccc5c1.C3(=O)C4.CN3C.C26=O.N5(C)C.O24 |
CCN1C(=O)Cc2cc(-c3cc(C(=O)OC)no3)ccc21 | 1899479 | [C][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][S][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=N][O][Ring1][=Branch2][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring1] | CCN1C(=O)Cc2cc6ccc21.c16cc5no1.C45=O.O4C |
COc1cc(OC)nc(-c2ccnc3[nH]ccc23)n1 | 1033943 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][=C][C][=C][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring1][P] | c16ccnc2[nH]ccc12.c14cc5nc6n1.CO4.O5C |
COc1ccc(C)cc1C(C#N)CC(=O)N1CCOCC1 | 1709776 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c13ccc(C)cc14.C4(C#N)CC2=O.N12CCOCC1.CO3 |
C[S+]([O-])c1ccc(NC(=O)c2[nH]nc3c2CCCC3)cc1 | 1707499 | [C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | C[S+]([O-])c1ccc5cc1.c16[nH]nc2c1CCCC2.C46=O.N45 |
CCC(CC)N(C)C(=O)c1csc(COC)n1 | 866173 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][C][Branch1][Ring2][C][O][C][=N][Ring1][Branch2] | c15csc6n1.CCC4CC.N24C.C25=O.C36.O3C |
O=C(CC1CCN(C(=O)NCc2ccccn2)CC1)N1CCCC1 | 1218311 | [O][=C][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S][N][C][C][C][C][Ring1][Branch1] | C18CCN4CC1.c17ccccn1.N13CCCC1.O=C3C8.C45=O.N56.C67 |
CCN(C)S(=O)(=O)c1c(F)cc(NC(C)=O)cc1F | 1106235 | [C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][O][F] | S4(=O)(=O)c1c(F)cc5cc1F.N34C.C2(C)=O.CC3.N25 |
Cc1[nH]ccc1C(=O)NC1CCN(C(=O)CCc2ccccc2)C1 | 1732775 | [C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] | Cc1[nH]ccc16.C15CCN4C1.c17ccccc1.C4(=O)CC7.C36=O.N35 |
COc1ccc(NC(=O)c2ccc(N3CCCOC3=O)cc2)cn1 | 1714480 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][O][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][C][=N][Ring2][Ring1][=Branch1] | c15ccc6cn1.c17ccc8cc1.N18CCCOC1=O.C47=O.CO5.N46 |
CCOc1ccc(CCC(=O)N2CCCCC2C(N)=O)cc1 | 1561947 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Ring1] | c15ccc7cc1.N13CCCCC16.C7CC3=O.C6(N)=O.CC4.O45 |
COc1ccc(S(=O)(=O)N2CCc3nocc3C2)cc1 | 1175111 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][O][C][=C][Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c14ccc(S5(=O)=O)cc1.N15CCc2nocc2C1.CO4 |
CC(N)C(=O)c1nc2cc(Br)ccc2o1 | 1931119 | [C][C][Branch1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c13nc2cc(Br)ccc2o1.CC(N)C3=O |
CN(Cc1cnc(N)nc1)Cc1c[nH]nc1-c1ccccc1 | 919163 | [C][N][Branch1][=N][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cnc(N)nc1.c15c[nH]nc16.c16ccccc1.CN23.C24.C35 |
Cc1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)cc1 | 27724 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.c16ccc7cc1.n17cnnn1.C46=O.N45 |
NC(=O)Cc1cccc(OCc2ccn(-c3ccccc3)n2)c1 | 943915 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][=C][Ring2][Ring1][Ring1] | c17cccc5c1.c16ccn8n1.c18ccccc1.NC(=O)C7.O45.C46 |
Cc1cccnc1CNC(=O)C1CC(=O)N(C)C1c1cccnc1 | 1900668 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | C14CC(=O)N(C)C16.Cc1cccnc15.c16cccnc1.C24=O.C35.N23 |
Nc1ccc2nc(NC(=O)Cn3cccn3)sc2c1 | 352996 | [N][C][=C][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][S][C][Ring1][=C][=C][Ring2][Ring1][C] | Nc1ccc2nc5sc2c1.n16cccn1.C4(=O)C6.N45 |
O=C(NCc1cc2ccccc2[nH]1)C1CC2CCC1C2 | 799761 | [O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | c16cc2ccccc2[nH]1.C15CC2CCC1C2.O=C35.N34.C46 |
O=C(OCc1cn2cc(Cl)ccc2n1)c1ccc(NC2CC2)nc1 | 716709 | [O][=C][Branch2][Ring1][Ring1][O][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][=C][Ring1][#Branch2] | c18cn2cc(Cl)ccc2n1.c17ccc5nc1.O=C37.C16CC1.O34.C48.N56 |
CCc1c(C(=O)Nc2ccnc(C)c2)cnn1-c1cccc(Cl)c1 | 1069292 | [C][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][N][Ring1][#C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16c5cnn17.c14ccnc(C)c1.c17cccc(Cl)c1.C35=O.CC6.N34 |
CCc1nc2cc(N)ccc2n1-c1ccccc1Br | 1840673 | [C][C][C][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c13nc2cc(N)ccc2n14.c14ccccc1Br.CC3 |
O=C(NCC1Cc2ccccc2O1)C1CC(=O)N(Cc2ccco2)C1 | 448300 | [O][=C][Branch1][S][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N] | C17Cc2ccccc2O1.C15CC(=O)N6C1.c18ccco1.O=C35.N34.C47.C68 |
N#Cc1ccccc1NC(=O)CCC(C#N)c1cccnc1 | 1127300 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][N][=C][Ring1][=Branch1] | N#Cc1ccccc13.C2(=O)CCC4C#N.c14cccnc1.N23 |
Cc1cccc2c(CC(=O)Nc3nnc(C4CC4)s3)c[nH]c12 | 1179120 | [C][C][=C][C][=C][C][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][=C][NH1][C][Ring2][Ring1][Branch1][=Ring1][P] | Cc1cccc2c7c[nH]c12.c16nnc8s1.C7C5=O.C18CC1.N56 |
CC(Sc1nc(N)c(C#N)cc1C#N)C(=O)NC1CCCCC1 | 344455 | [C][C][Branch2][Ring1][Ring1][S][C][=N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][C][#N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | c15nc(N)c(C#N)cc1C#N.C14CCCCC1.CC3C2=O.S35.N24 |
Cc1cc(CCCC(=O)Nc2ccc3c(c2)COC3)c(C)s1 | 1917081 | [C][C][=C][C][Branch2][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=C][Branch1][C][C][S][Ring2][Ring1][Branch1] | c15ccc2c(c1)COC2.Cc1cc6c(C)s1.C6CCC4=O.N45 |
CC1CN(S(=O)(=O)NCC(C)(C)c2ccncc2)C(C)CO1 | 1428484 | [C][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][O][Ring2][Ring1][Branch1] | CC1CN(S(=O)(=O)N3)C(C)CO1.c14ccncc1.C3C4(C)C |
Cc1noc(C2(C)CCCN(C(=O)c3ccn(C)n3)C2)n1 | 1027000 | [C][C][=N][O][C][Branch2][Ring1][N][C][Branch1][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | C16(C)CCCN4C1.Cc1noc6n1.c15ccn(C)n1.C45=O |
COC(=O)CC1C(=O)NCCN1C(=O)c1ccc2c(c1)CCO2 | 378282 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c15ccc2c(c1)CCO2.C16C(=O)NCCN14.C3(=O)C6.C45=O.CO3 |
CCOc1ccccc1NC(=O)COc1ccc(C(C)=O)cc1 | 78379 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | c15ccccc17.c16ccc8cc1.C2(=O)C4.C8(C)=O.CC3.O35.N27.O46 |
CC1CCC(N(C(=O)CCCNC(=O)c2ccccc2)C2CC2)CC1 | 608485 | [C][C][C][C][C][Branch2][Ring1][=C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Branch2] | CC1CCC6CC1.C3(=O)CCC5.c18ccccc1.N367.C48=O.C17CC1.N45 |
COC(=O)CNC(=O)N1CCCCCC1c1cccs1 | 283016 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][S][Ring1][Branch1] | N14CCCCCC16.c16cccs1.C2(=O)C5.C34=O.CO2.N35 |
CNS(=O)(=O)c1ccc(C(C)NS(=O)(=O)C(C)C)cc1 | 661731 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][#C] | S3(=O)(=O)c1ccc5cc1.S4(=O)(=O)C(C)C.C25C.CN3.N24 |
CC(C)(C)OC(=O)NCCCNC(=O)C1CCCC1 | 468115 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] | C18CCCC1.CC5(C)C.C6CC7.C23=O.C48=O.O25.N36.N47 |
Cc1cc(C(C)NC(=O)c2ccc(-n3ccnc3)cc2)c(C)s1 | 632001 | [C][C][=C][C][Branch2][Ring1][O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] | Cc1cc7c(C)s1.c16ccc8cc1.n18ccnc1.C57C.C46=O.N45 |
COc1cc2c(c(OC)c1OC)-c1ccccc1C2=O | 1255996 | [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O] | c13cc2c(c4c15)-c1ccccc1C2=O.CO3.O4C.O5C |
COc1cccc(CNC(=O)Cn2cnc3sc(C)cc3c2=O)c1 | 1343451 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1] | n17cnc2sc(C)cc2c1=O.c15cccc8c1.C4(=O)C7.CO5.C68.N46 |
Cc1cc(C)nc(CNc2nncc(-c3ccccc3F)n2)n1 | 214815 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][=N][N][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][=N][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)nc6n1.c15nncc7n1.c17ccccc1F.C46.N45 |
O=C(NCC1OCCc2cn(CC3CC3)nc21)c1ccnnc1 | 1490591 | [O][=C][Branch2][Ring1][Branch2][N][C][C][O][C][C][C][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][Ring1][=N][C][=C][C][=N][N][=C][Ring1][=Branch1] | C5C1OCCc2cn7nc21.c16ccnnc1.O=C46.C18CC1.N45.C78 |
c1ccc(COCCCNc2ccc3nnnn3n2)cc1 | 1605313 | [C][=C][C][=C][Branch2][Ring1][Ring2][C][O][C][C][C][N][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c17ccc2nnnn2n1.c1ccc8cc1.C5CC6.C48.O45.N67 |
N#CCc1ccc(NC(=O)C2CC(=O)N(Cc3ccccn3)C2)cc1 | 1056186 | [N][#C][C][C][=C][C][=C][Branch2][Ring1][O][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][=C][Ring2][Ring1][=Branch1] | c19ccc5cc1.C16CC(=O)N7C1.c18ccccn1.N#CC9.C46=O.N45.C78 |
CC(C)NC(=O)CCNC(=O)N1CCc2sccc2C1C | 609964 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C] | N15CCc2sccc2C1C.C3(=O)CC7.CC6C.C45=O.N36.N47 |
Cc1ccc(S(=O)(=O)Cc2nsc(N(C)C)n2)c(C)c1 | 1466406 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S(=O)(=O)C4)c(C)c1.c14nsc3n1.N3(C)C |
Cc1csc(CNC(=O)NCC(O)c2ccc(F)c(F)c2)n1 | 602923 | [C][C][=C][S][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring2][Ring1][Branch1] | c18ccc(F)c(F)c1.Cc1csc7n1.C6C8O.C34=O.C57.N35.N46 |
CC(C)(C)C(=O)N1CCOc2ccc(NC(=O)c3ccncc3)cc21 | 766497 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][Ring2][Ring1][Ring1] | N14CCOc2ccc6cc21.CC(C)(C)C4=O.c17ccncc1.C57=O.N56 |
CCC(C)N(C)C(=O)NC(C)c1ccc(-n2ccnc2C)cc1 | 1291851 | [C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][C][=C][Ring1][N] | c17ccc8cc1.n18ccnc1C.CCC5C.N35C.C34=O.C67C.N46 |
CC(C)NS(=O)(=O)c1ccc(NC(=O)CC2C=CCC2)cc1 | 166319 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][C][=C][Ring1][#C] | S5(=O)(=O)c1ccc6cc1.C17C=CCC1.C3(=O)C7.CC4C.N45.N36 |
CC1CCN(C(=O)C(C)Nc2cnn(C(C)(C)C)c2)CC1 | 1549940 | [C][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][Ring2][Ring1][Ring2] | CC1CCN3CC1.c15cnn6c1.C3(=O)C4C.C6(C)(C)C.N45 |
CCOc1ccc(NC(=O)c2nc3ncccn3n2)cc1 | 20993 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c18nc2ncccn2n1.c16ccc7cc1.C48=O.CC5.O56.N47 |
Cc1ccc(-c2noc(CNC(=O)c3ccccc3F)n2)cc1 | 100316 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.c16ccccc1F.c18noc7n1.C46=O.C57.N45 |
O=C(CCc1cccnc1)NCC1(c2ccc(F)cc2F)CC1 | 1390210 | [O][=C][Branch1][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][O] | c17ccc(F)cc1F.c16cccnc1.O=C3CC6.C157CC1.N34.C45 |
Cn1c(=O)c2c(nc(OCC=Cc3ccccc3)n2C)n(C)c1=O | 100829 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][=C][Branch1][=N][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c2c(nc5n2C)n(C)c1=O.C=6c1ccccc1.C4C=6.O45 |
CCCCN(C)C(=O)C1CCN(C(=O)NCc2ccccc2)CC1 | 1670087 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | C18CCN4CC1.c19ccccc1.CCCC6.N36C.C38=O.C45=O.N57.C79 |
Cn1c(N)c(NC(=O)COc2ccc(Cl)cc2)c(=O)n(C)c1=O | 1634937 | [C][N][C][Branch1][C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | Cn1c(N)c6c(=O)n(C)c1=O.c15ccc(Cl)cc1.C3(=O)C4.N36.O45 |
Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c(C#N)c1C | 156182 | [C][C][=N][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring2][Ring1][C][C] | Cc1nn3c(=O)c(C#N)c1C.c14ccc(Cl)c(Cl)c1.C34 |
O=C(NCC1CCN(c2ccccc2F)C1)c1ccc2nccn2c1 | 1424676 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] | c16ccc2nccn2c1.c15ccccc1F.C17CCN5C1.O=C36.N34.C47 |
[O-][S+](Cc1nnnn1C1CC1)c1ncccc1Cl | 1188291 | [O-1][S+1][Branch1][=C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl] | [O-][S+](C2)c1ncccc1Cl.c12nnnn13.C13CC1 |
COC(=O)Cc1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1 | 115929 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c17cccc(C#N)c1.c18ccc6cc1.C3(=O)C8.C5C4=O.CO3.O56.N47 |
CCOc1ccc(Br)cc1S(=O)(=O)NCCCO | 432217 | [C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O] | c13ccc(Br)cc1S5(=O)=O.C4CCO.CC2.O23.N45 |
CC1CCN(S(=O)(=O)N(C)C(C)c2cc3ccccc3o2)CC1 | 517581 | [C][C][C][C][N][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch1] | CC1CCN(S(=O)(=O)N4C)CC1.c15cc2ccccc2o1.C45C |
COc1ccc(NC(C)=O)cc1NC(=O)N(CC(C)C)CC(C)C | 630642 | [C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C] | c15ccc8cc19.C6C(C)C.C7C(C)C.C2(C)=O.C34=O.N467.CO5.N28.N39 |
CN(CC1CC1)C(=O)Cn1c(-c2cccnc2)noc1=O | 1124394 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][C][Ring1][O][=O] | n15c7noc1=O.c17cccnc1.C3(=O)C5.CN34.C16CC1.C46 |
CS(=O)(=O)NCCC(=O)NC12CC3CC(CC(C3)C1)C2 | 439208 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C127CC3CC(CC(C3)C1)C2.C5CC4=O.CS6(=O)=O.N56.N47 |
Cc1cc(C)n2cc(CNc3cccc(C)c3C)nc2n1 | 1189028 | [C][C][C][=C][Branch1][C][C][N][C][=C][Branch1][#C][C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][=C][Ring1][#C][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n2cc6nc2n1.c15cccc(C)c1C.C46.N45 |
COc1ccc(-c2noc(CCCC(=O)N3CCOCC3C)n2)cc1 | 415159 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c15ccc7cc1.N14CCOCC1C.c17noc6n1.C6CCC4=O.CO5 |
CCCc1nnc(SCC(=O)NC2CCCCC2)n1N | 125834 | [C][C][C][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][S][N] | c16nnc7n1N.C15CCCCC1.C4C3=O.CCC6.S47.N35 |
Nc1cc(NC(=O)COc2ccccc2)ccc1F | 353418 | [N][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][F] | Nc1cc6ccc1F.c15ccccc1.C3(=O)C4.N36.O45 |
CNS(=O)(=O)c1ccc(C(=O)NCc2ccc(C)n2C)cc1 | 366851 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][=C][Ring1][P] | S5(=O)(=O)c1ccc6cc1.c17ccc(C)n1C.C36=O.CN5.N34.C47 |
Cn1cccc1C(=O)NCCCc1nc2ccccc2n1C | 1079624 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] | c16nc2ccccc2n1C.Cn1cccc15.C4CC6.C35=O.N34 |
C=CCNC(=O)CC1CCN(C(=O)NC(C)C)CC1CC | 114703 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][N][C][C] | C17CCN3CC18.C2(=O)C7.C=CC5.C34=O.C6(C)C.N25.N46.C8C |
COC(=O)C(C)Nc1nc2cc(C)ccc2s1 | 684029 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c15nc2cc(C)ccc2s1.C3(=O)C4C.CO3.N45 |
CCOC(=O)C1CCN(CC(=O)c2c[nH]c3ccc(F)cc23)CC1 | 835091 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c18c[nH]c2ccc(F)cc12.C17CCN6CC1.C6C8=O.C47=O.CC5.O45 |
O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)N1CC(O)C1 | 1461517 | [O][=C][Branch2][Ring1][O][C][C][=C][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][Ring1][#C][Ring1][N][N][C][C][Branch1][C][O][C][Ring1][Branch1] | c15csc2nc6cn12.c16ccc(F)cc1.N14CC(O)C1.O=C4C5 |
CCOC(=O)c1cccnc1NCc1ccc(-n2cncn2)cc1 | 1832059 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c17cccnc16.c18ccc9cc1.n19cncn1.C37=O.CC4.O34.N56.C58 |
Cc1cccc(NC(=O)CS(=O)(=O)c2nncn2C2CC2)c1C | 914868 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1][C] | C3(=O)CS(=O)(=O)c1nncn15.Cc1cccc4c1C.C15CC1.N34 |
C#CCNC(c1cccc(S(C)(=O)=O)c1)c1ccc(F)c(F)c1 | 1280751 | [C][#C][C][N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14cccc(S(C)(=O)=O)c1.c15ccc(F)c(F)c1.C#CC2.C345.N23 |
Cc1csc(=O)n1CCC(=O)NCCOc1ccc(F)c(F)c1 | 1199914 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.Cc1csc(=O)n16.C6CC2=O.C5C3.N25.O34 |
Cc1ccc(NC(=O)c2csc(CC(C)C)n2)nc1 | 695872 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][N][=C][Ring2][Ring1][C] | Cc1ccc4nc1.c15csc6n1.C6C(C)C.C35=O.N34 |
O=C(CNc1cccc2c1OCCO2)NCc1ccc(Cl)cc1 | 765664 | [O][=C][Branch1][P][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16cccc2c1OCCO2.c17ccc(Cl)cc1.O=C3C4.N46.N35.C57 |
COC(=O)c1ccccc1COc1ccccc1-c1nc[nH]n1 | 1487745 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][NH1][N][=Ring1][Branch1] | c15ccccc16.c14ccccc17.c17nc[nH]n1.C25=O.CO2.C36.O34 |
CC(C)CC(=O)Nc1cccc(NC(=O)NC(C)C)c1 | 372650 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][Ring1][=N] | c16cccc7c1.CC(C)CC2=O.C34=O.C5(C)C.N26.N37.N45 |
Cc1cc(C)n(-c2ccc(C(=O)NCC(=O)NC(C)(C)C)cc2)n1 | 297607 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][P][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n8n1.c18ccc7cc1.C5C4=O.C6(C)(C)C.C37=O.N35.N46 |
COc1ccc(C2CC(=O)NC3=NC(C)=NC(=O)C32)cc1OC | 510095 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=N][C][=Branch1][C][=O][C][Ring1][Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O][C] | C16CC(=O)NC2=NC(C)=NC(=O)C21.c14ccc6cc15.CO4.O5C |
CC1=C2C(=O)N=CN=C2N(c2ccc(O)cc2)C1C | 513824 | [C][C][=C][C][=Branch1][C][=O][N][=C][N][=C][Ring1][#Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][P][C] | CC1=C2C(=O)N=CN=C2N3C1C.c13ccc(O)cc1 |
Nc1nonc1C(=O)NCCNC(=O)c1ccc(F)cc1 | 95599 | [N][C][=N][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(F)cc1.Nc1nonc16.C26=O.C4C5.C37=O.N24.N35 |
COc1ccc(OC)c(COC(=O)c2cc(=O)[nH]c3ccccc23)c1 | 1779476 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c18cc(=O)[nH]c2ccccc12.c16ccc7c9c1.C48=O.CO6.O7C.C59.O45 |
Nc1cccc(NC(=O)COCc2ccccc2)c1 | 354266 | [N][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Nc1cccc6c1.c17ccccc1.C3(=O)C4.N36.O45.C57 |
CC(Oc1ccc(F)cc1)C(=O)N(C)Cc1nc2ccccc2s1 | 435606 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17nc2ccccc2s1.c15ccc(F)cc1.CC4C3=O.N36C.O45.C67 |
O=C(Cn1nnc(-c2ccccc2)n1)Nc1cccc(-c2ccn[nH]2)c1 | 1626335 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][=C][Ring1][O] | c14cccc7c1.n15nnc6n1.c16ccccc1.c17ccn[nH]1.O=C3C5.N34 |
CC(CNC(=O)c1ccc(C(N)=O)cc1)c1ccccc1 | 363379 | [C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc5cc1.c16ccccc1.CC6C3.C24=O.C5(N)=O.N23 |
Cc1cc(CO)nn1-c1ccc(Cl)cc1Cl | 299909 | [C][C][=C][C][Branch1][Ring1][C][O][=N][N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c13ccc(Cl)cc1Cl.Cc1cc2nn13.C2O |
CC1CC1C(=O)Nc1ccc(CN2CCCC2=O)cc1 | 1223783 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N] | c14ccc7cc1.N16CCCC1=O.CC1CC15.C35=O.N34.C67 |
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