SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(c1n[nH]c2c1CCCC2)N1CCN(c2ncccn2)CC1 | 726176 | [O][=C][Branch1][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c15n[nH]c2c1CCCC2.N13CCN4CC1.c14ncccn1.O=C35 |
Cc1cc(C)n(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2)n1 | 1781915 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][=Ring2][Ring1][=Branch1] | c16ccc(F)c(F)c1.Cc1cc(C)n7n1.C7C3=O.C5C4=O.N35.N46 |
Cn1cnc2cc(OC(=O)COc3cccnc3)ccc21 | 968188 | [C][N][C][=N][C][=C][C][Branch1][S][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Ring2] | Cn1cnc2cc6ccc21.c17cccnc1.C4(=O)C5.O46.O57 |
COCCCNC(=O)C(C)Sc1c(Cl)cccc1Cl | 985933 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c16c(Cl)cccc1Cl.C2(=O)C5C.C3CC4.CO3.N24.S56 |
NC(=O)C1Cc2ccccc2N1S(=O)(=O)c1ccccc1Cl | 1782711 | [N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | C14Cc2ccccc2N13.S3(=O)(=O)c1ccccc1Cl.NC4=O |
Cc1c(NC(=O)CCNC(=O)C(C)(C)C)cccc1C(N)=O | 563699 | [C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Ring2][Ring1][C][C][Branch1][C][N][=O] | Cc1c5cccc16.C3(=O)C(C)(C)C.C2(=O)CC4.C6(N)=O.N25.N34 |
CCOC(=O)CNC(=O)c1nnn(-c2ccc(C(F)(F)F)cc2)n1 | 1081586 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][=Ring1][#C] | c19ccc8cc1.c17nnn9n1.C3(=O)C6.C8(F)(F)F.C47=O.CC5.O35.N46 |
CN(C)C(=O)c1cc(NC(=O)CCC(C)(C)C)ccn1 | 1183098 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][Ring1][#C] | C3(=O)CCC(C)(C)C.c15cc4ccn1.CN2C.C25=O.N34 |
Cc1ccccc1CC(=O)OCC(=O)Nc1ccc2c(c1)OCCO2 | 106663 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.Cc1ccccc17.C7C3=O.C5C4=O.O35.N46 |
C=CCOC(=O)c1cc(S(C)(=O)=O)ccc1Cl | 1716500 | [C][=C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl] | c14cc(S(C)(=O)=O)ccc1Cl.C=CC3.C24=O.O23 |
C=CCNc1nnc(SCC(=O)N2CC(C)OC(C)C2)s1 | 121662 | [C][=C][C][N][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][S][Ring1][P] | N13CC(C)OC(C)C1.c16nnc7s1.C5C3=O.C=CC4.N46.S57 |
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccc(Cl)cc1 | 1776786 | [O][=C][Branch1][=C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | n14ccc(=O)[nH]c1=O.c15ccc(Cl)cc1.O=C2C4.N23.C35 |
O=C(Nc1ccccc1C(F)(F)F)c1ccc(-n2cnnc2)cc1 | 137435 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O] | c14ccccc16.c15ccc7cc1.n17cnnc1.C6(F)(F)F.O=C35.N34 |
Cc1nc2ccc(NC(=O)C(C)Sc3ccccn3)cc2o1 | 1278878 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1] | Cc1nc2ccc6cc2o1.c17ccccn1.C4(=O)C5C.N46.S57 |
CCCc1cc(=O)[nH]c(SC(C)C(=O)NCC(F)(F)F)n1 | 212872 | [C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Ring2][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][C] | c15cc(=O)[nH]c6n1.C4(C)C2=O.C3C(F)(F)F.CCC5.S46.N23 |
CCc1ccc(S(=O)(=O)N(C)CC(C)C)cc1N | 1638553 | [C][C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Ring1][#C][N] | c14ccc(S3(=O)=O)cc1N.C2C(C)C.N23C.CC4 |
CCn1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccn2)n1 | 970383 | [C][C][N][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | N4C1CCCc2c1cnn27.n16ccc5n1.c17ccccn1.C45=O.CC6 |
Cc1cc(C)c(NC(=O)c2ccc(-n3cncn3)nc2)c(C)c1 | 1196520 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c5c(C)c1.c16ccc7nc1.n17cncn1.C46=O.N45 |
O=C(Nc1cccc(COCC2CCCCO2)c1)c1ccon1 | 1273381 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][N][C][O][C][C][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][#C][C][C][=C][O][N][=Ring1][Branch1] | c16cccc9c1.C18CCCCO1.c17ccon1.O=C37.N36.C49.O45.C58 |
C#CCC(OC(=O)c1ccc(OC)c(OC)c1)c1ccccn1 | 1049870 | [C][#C][C][C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16ccc4c5c1.c17ccccn1.C#CCC37.C26=O.O23.O4C.O5C |
COC(=O)Nc1ccc(CNC(=O)N(CC(C)C)C2CC2)cc1 | 625045 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C] | c19ccc%11cc1.C8C(C)C.C34=O.C56=O.N68%10.C1%10CC1.CO3.N49.C7%11.N57 |
CC(C)CC(=O)Nc1nnc(C2CC(=O)N(c3ccccc3)C2)o1 | 449006 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][O][Ring1][P] | C17CC(=O)N6C1.CC(C)CC4=O.c15nnc7o1.c16ccccc1.N45 |
Cc1cc(Cl)ccc1OC(C)C(=O)NCc1cccc(C(N)=O)c1 | 381848 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | Cc1cc(Cl)ccc14.c17cccc6c1.C3(C)C2=O.C6(N)=O.O34.N25.C57 |
CC(C)OC(=O)C(C)N1CC(C(C)C)Oc2cccc(N)c21 | 1068346 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][Branch1][=Branch1][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][Ring1][=C] | N15CC6Oc2cccc(N)c21.C3(=O)C5C.CC4C.C6(C)C.O34 |
Cn1c2ccccc2n2c(C(=O)C(C)(C)C)nnc12 | 1096709 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring2][Ring1][C][Ring1][O] | Cn1c2ccccc2n2c3nnc12.C3(=O)C(C)(C)C |
Cc1ccc(CNC(=O)CNC(=O)c2ccccc2Cl)cc1 | 173184 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Branch1] | Cc1ccc8cc1.c17ccccc1Cl.C3(=O)C6.C47=O.C58.N35.N46 |
COc1cccc(C(N)=O)c1OCc1c(C)noc1C | 444808 | [C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c13cccc5c14.c16c(C)noc1C.C5(N)=O.CO3.O24.C26 |
Cc1cc(NC(=O)c2cccc(S(C)(=O)=O)c2)n(C)n1 | 254465 | [C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | c15cccc(S(C)(=O)=O)c1.Cc1cc4n(C)n1.C35=O.N34 |
O=C(Nc1cccc(Cl)c1)c1cccc(CN2CCOCC2)c1 | 332155 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N] | c15cccc(Cl)c1.c16cccc7c1.N14CCOCC1.O=C36.N35.C47 |
Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC1CCCCC1 | 1819624 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1] | Cc1nn(C)c(C)c1S3(=O)=O.C14CCCCC1.N23C.C24 |
N#Cc1cccc(OCc2ccc(C(=O)N3CCCC3)cc2)c1 | 951798 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][Branch1] | N#Cc1cccc6c1.c18ccc7cc1.N14CCCC1.C47=O.O56.C58 |
N#Cc1ccccc1NC(=O)Cn1c(=O)oc2ccccc21 | 185559 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(=O)oc2ccccc21.N#Cc1ccccc14.C3(=O)C5.N34 |
CCn1nnc2c(N3CCCc4ccccc43)ncnc21 | 110427 | [C][C][N][N][=N][C][=C][Branch1][#C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1] | n16nnc2c5ncnc21.N15CCCc2ccccc21.CC6 |
CC(C)c1c(C#N)nnn1CCCCOc1ccccc1 | 841786 | [C][C][Branch1][C][C][C][=C][Branch1][Ring1][C][#N][N][=N][N][Ring1][#Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15c(C#N)nnn14.c13ccccc1.C4CCC2.CC5C.O23 |
CCN(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc(F)cc1 | 348782 | [C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S6(=O)(=O)c1ccc(F)cc1.C4C2=O.C5(C)(C)C.N346.CC3.N25 |
Cc1cccnc1NC(=O)CCOC(C)CC(C)C | 1294730 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C] | Cc1cccnc15.C4(C)CC(C)C.C2(=O)CC3.N25.O34 |
CC(=O)c1cccc(S(=O)(=O)NCC2Cc3ccccc3O2)c1 | 390399 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c16cccc(S5(=O)=O)c1.C17Cc2ccccc2O1.CC6=O.N45.C47 |
CCNC(=O)COc1ccc(NC(=O)c2cccs2)cc1 | 482071 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | c16ccc8cc1.c19cccs1.C3(=O)C5.C49=O.CC7.N37.O56.N48 |
Cc1ccc(C)c(NC(=O)CC2CSc3nc(C)c(C)c(=O)n32)c1 | 1789949 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][S][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][Ring1][N][=C][Ring2][Ring1][#Branch1] | C4(=O)CC1CSc2nc(C)c(C)c(=O)n21.Cc1ccc(C)c5c1.N45 |
CC(=O)Nc1ccc(CCNC(=O)NC(C)C)cc1 | 982274 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][#C] | c17ccc8cc1.CC2=O.C8C5.C34=O.C6(C)C.N27.N35.N46 |
O=C(Nc1ccccc1)C1CC(=O)N(Cc2ccccc2)C1 | 158364 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | C15CC(=O)N6C1.c14ccccc1.c17ccccc1.O=C35.N34.C67 |
CCc1cnc(N2CCCN(S(=O)(=O)N3CCCC3)CC2)nc1 | 1921980 | [C][C][C][=C][N][=C][Branch2][Ring1][#Branch2][N][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C][N][=C][Ring2][Ring1][Branch1] | N14CCCN(S(=O)(=O)N2CCCC2)CC1.c15cnc4nc1.CC5 |
CCC(Oc1ccc(OC)cc1)C(=O)NC(C)C | 214563 | [C][C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c14ccc5cc1.CCC3C2=O.C6(C)C.O34.O5C.N26 |
Cc1ccncc1NC(=O)Cc1ccc(F)cc1F | 1298148 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.Cc1ccncc13.C2(=O)C4.N23 |
COC(=O)C1CCCN(Cc2c(C)nn(Cc3ccccc3)c2C)C1 | 1434566 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch2][C][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C][C][Ring2][Ring1][Branch1] | c18c(C)nn7c1C.C16CCCN5C1.c19ccccc1.C46=O.CO4.C58.C79 |
Cc1cc(N(C)C)nc(C2(C)CCCN2C(=O)c2ccccc2)n1 | 1030373 | [C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc4nc6n1.C16(C)CCCN13.c15ccccc1.N4(C)C.C35=O |
Cc1cccnc1Cn1cccc(C(F)(F)F)c1=O | 1468354 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O] | n12cccc4c1=O.Cc1cccnc13.C4(F)(F)F.C23 |
CCN(CC)C(=O)c1sc(NC(=O)OC)c(C(N)=O)c1C | 2048 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring1][=N][C] | c18sc7c9c1C.N356.C38=O.C24=O.C9(N)=O.CC5.C6C.N47.O2C |
COc1ccc(NC(=O)c2cc(C)n(C(C)C)c2C)c(OC)c1 | 153822 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc6c5c1.c17cc(C)n8c1C.C37=O.C8(C)C.CO4.N36.O5C |
N#Cc1c[nH]c(C(=O)NCCc2csc(-c3ccccc3)n2)c1 | 1359785 | [N][#C][C][=C][NH1][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][Branch1] | N#Cc1c[nH]c6c1.c17csc8n1.c18ccccc1.C46=O.C5C7.N45 |
CN(C)C(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl | 153973 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | S4(=O)(=O)c1cc(Cl)ccc1Cl.C2(=O)C3.CN2C.N34C |
Cc1ccc(CNCC(O)c2ccc(Cl)cc2)s1 | 758553 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][P] | c16ccc(Cl)cc1.Cc1ccc5s1.C4C6O.C35.N34 |
O=C(Cn1ccc2ccc(Cl)cc21)Nc1ccncc1 | 1657889 | [O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | n15ccc2ccc(Cl)cc21.c14ccncc1.O=C3C5.N34 |
CC(=O)NC(Cc1ccccc1)C(=O)Nc1cc(C)on1 | 220331 | [C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | C4(C6)C3=O.c16ccccc1.c15cc(C)on1.CC2=O.N24.N35 |
Cc1nc2ccccc2nc1SCC(=O)NC(C)(C#N)C(C)C | 405034 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][C] | Cc1nc2ccccc2nc16.C4(C)(C#N)C(C)C.C5C3=O.S56.N34 |
Cc1ccc(SCCC(=O)NCC(F)(F)F)cc1C | 596639 | [C][C][=C][C][=C][Branch2][Ring1][C][S][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][P][C] | Cc1ccc5cc1C.C4CC2=O.C3C(F)(F)F.S45.N23 |
CCS(=O)(=O)NCC1OCCc2cn(Cc3ccccn3)nc21 | 1490609 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][Ring1][S] | C4C1OCCc2cn6nc21.c17ccccn1.CCS5(=O)=O.N45.C67 |
COc1ncccc1-c1nn(C)c2ccc(C)cc12 | 911440 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][O][Ring1][#Branch1] | c14nn(C)c2ccc(C)cc12.c13ncccc14.CO3 |
COc1ccc(F)c(NCOc2ccc(F)c(N)c2)c1 | 1401014 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][C][N][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][N][=C][Ring1][Branch2][=C][Ring2][Ring1][C] | c13ccc(F)c5c1.c14ccc(F)c(N)c1.N5CO4.CO3 |
c1coc(-c2nc(NCC3CCCO3)c3ccccc3n2)c1 | 1511552 | [C][=C][O][C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P][=C][Ring2][Ring1][=Branch1] | c17nc5c2ccccc2n1.c1coc7c1.C16CCCO1.N45.C46 |
C=CCCC12C(C)CCC1CC(=O)C2C(=O)OC | 980999 | [C][=C][C][C][C][C][Branch1][C][C][C][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=Branch1][C][=O][O][C] | C125C(C)CCC1CC(=O)C24.C=CCC5.C34=O.O3C |
O=S(=O)(Cc1cccc(F)c1)NCC(O)c1cccs1 | 1147915 | [O][=S][=Branch1][C][=O][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1] | c15cccc(F)c1.O=S3(=O)C5.c14cccs1.C2C4O.N23 |
O=C(Nc1ccccc1)c1nc2cccnc2s1 | 1099464 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2cccnc2s1.c14ccccc1.O=C35.N34 |
Cc1ccc(Cn2cnc3nc(N4CCOCC4)sc3c2=O)cc1 | 1055602 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=N][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][=Ring1][O][C][Ring1][#C][=O][C][=C][Ring2][Ring1][#Branch1] | n16cnc2nc5sc2c1=O.Cc1ccc7cc1.N15CCOCC1.C67 |
COC(=O)CCCNC(=O)Cc1ccc2c(c1)CCCC2 | 595085 | [C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] | c16ccc2c(c1)CCCC2.C3(=O)CCC5.C4(=O)C6.CO3.N45 |
O=C(CC1CCOCC1)N1CCC(Oc2cccc(Cl)c2)C1 | 1733363 | [O][=C][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N] | c15cccc(Cl)c1.C16CCOCC1.N13CCC4C1.O=C3C6.O45 |
CC(=O)c1cccc(OCC(=O)Nc2ccc(Cl)cc2C(N)=O)c1 | 916324 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Branch1] | c16ccc(Cl)cc18.c17cccc5c1.C4C3=O.CC7=O.C8(N)=O.O45.N36 |
CCc1nc(C2CCCN(C(=O)c3cccc4c3ccn4C)C2)no1 | 920489 | [C][C][C][=N][C][Branch2][Ring1][#C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C][Ring2][Ring1][C][=N][O][Ring2][Ring1][#Branch1] | c16cccc2c1ccn2C.C18CCCN5C1.c17nc8no1.C56=O.CC7 |
Cc1ccc(NCc2ccc(C(=O)N3CCCC3C(N)=O)cc2)cc1 | 881043 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][N][=O][C][=C][Ring1][S][C][=C][Ring2][Ring1][Branch2] | Cc1ccc6cc1.c19ccc8cc1.N14CCCC17.C48=O.C7(N)=O.N56.C59 |
CC(=O)N1CCC(C(=O)Nc2cc(C)ccc2F)CC1 | 138202 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P] | c15cc(C)ccc1F.N13CCC6CC1.CC3=O.C46=O.N45 |
O=C(CC1CC2CCC1C2)NCc1nc2ccccc2s1 | 479091 | [O][=C][Branch1][=N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2ccccc2s1.C16CC2CCC1C2.O=C3C6.N34.C45 |
Cc1ccc(CN2CCN(CC(C)C(F)(F)F)CC2=O)cc1 | 1871067 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][N][Branch1][=C][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1] | N14CCN3CC1=O.Cc1ccc5cc1.C3C(C)C(F)(F)F.C45 |
Cc1cc(CNC(=O)CCc2ccccn2)ccc1F | 1836356 | [C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][F] | Cc1cc6ccc1F.c15ccccn1.C3(=O)CC5.C46.N34 |
Cc1ncccc1NC(=O)c1cc2ccccc2s1 | 1108562 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15cc2ccccc2s1.Cc1ncccc14.C35=O.N34 |
CC(Oc1ccc(Cl)cc1)C(=O)Nc1c[nH]c(=O)[nH]c1=O | 341048 | [C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c15c[nH]c(=O)[nH]c1=O.c14ccc(Cl)cc1.CC3C2=O.O34.N25 |
COC(=O)c1ccnc(NC(=O)Cc2ccc[nH]2)c1 | 1376800 | [C][O][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][=C][Ring1][#C] | c16ccnc5c1.c17ccc[nH]1.C4(=O)C7.C36=O.CO3.N45 |
Cc1cccc(-c2nc(CNC(=O)Cc3ccccc3)no2)c1 | 1634674 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][S][=C][Ring2][Ring1][=Branch1] | Cc1cccc8c1.c18nc6no1.c17ccccc1.C4(=O)C7.C56.N45 |
Cc1occc1C(=O)NCC(=O)N1CCCC1c1cccc(F)c1 | 1236680 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc(F)c1.Cc1occc15.N13CCCC16.C4C3=O.C25=O.N24 |
CC(C)CCNS(=O)(=O)c1ccc(N)c(C(N)=O)c1 | 1582554 | [C][C][Branch1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | S3(=O)(=O)c1ccc(N)c4c1.CC(C)CC2.C4(N)=O.N23 |
Cc1ccc(CNC(=O)c2snc(-c3ccc(F)cc3)c2N)o1 | 909268 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][S][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][N][O][Ring2][Ring1][=Branch1] | c16snc8c1N.c18ccc(F)cc1.Cc1ccc7o1.C46=O.C57.N45 |
CC(c1ccccc1)N1CCN(C(=O)COc2ccc(F)cc2)CC1 | 1560427 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N16CCN3CC1.c15ccc(F)cc1.c17ccccc1.C3(=O)C4.CC67.O45 |
Cc1cc(C(C)(C)C)cc(C)c1NC(=O)CN1CCOCC1 | 1804013 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1] | Cc1cc5cc(C)c14.N13CCOCC1.C5(C)(C)C.C2(=O)C3.N24 |
CCCC(=O)NCC1CCCN(C(=O)Cc2noc3ccccc23)C1 | 1850441 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][C] | c17noc2ccccc12.C18CCCN5C1.CCCC4=O.C5(=O)C7.N46.C68 |
CCCn1cc(NC(=O)c2cnn(C(C)CC)c2C2CC2)cn1 | 1358383 | [C][C][C][N][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch1][C][Branch1][C][C][C][C][C][=Ring1][=Branch2][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][Ring2] | c15cnn7c18.n16cc4cn1.C7(C)CC.CCC6.C35=O.C18CC1.N34 |
CC(C)COc1ccc(NC(=O)N(C)C(C)CC#N)cn1 | 1290812 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][#N][C][=N][Ring1][S] | c15ccc7cn1.C6(C)CC#N.CC(C)C4.C23=O.N36C.O45.N27 |
O=C(OCC#CCSc1ncnn1-c1ccccc1)c1ccco1 | 130812 | [O][=C][Branch2][Ring1][=Branch1][O][C][C][#C][C][S][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | c17ncnn16.c16ccccc1.C3C#CC4.c15ccco1.O=C25.O23.S47 |
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c(N)n(C(C)C)c1C | 227844 | [C][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring2][Ring1][Ring1][C] | Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c(N)n3c1C.C3(C)C |
COc1ccc(S(=O)(=O)Oc2cccc(-n3cnnn3)c2)cc1 | 284805 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=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] | c14ccc(S(=O)(=O)O5)cc1.c15cccc6c1.n16cnnn1.CO4 |
CC(C)S(=O)(=O)c1cscc1NC(=O)Nc1ccccc1 | 1585258 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)S(=O)(=O)c1cscc14.c15ccccc1.C23=O.N24.N35 |
CN1CCOc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2C1=O | 188017 | [C][N][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=O] | CN1CCOc2ccc6cc2C1=O.c17ccc2c(c1)OCO2.C57=O.N56 |
CCN(CC)C(=O)c1nc(S(C)(=O)=O)n2ccccc12 | 1659949 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=C][C][=C][C][=Ring1][=N][Ring1][=Branch1] | c16nc(S(C)(=O)=O)n2ccccc12.N345.C36=O.CC4.C5C |
CCC(CC)N(C)C(=O)c1cccc2c1OCCO2 | 906742 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1] | c15cccc2c1OCCO2.CCC4CC.N34C.C35=O |
CCN(Cc1ccccc1C#N)C(=O)c1ccoc1 | 639155 | [C][C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] | c16ccccc1C#N.c15ccoc1.N234.C25=O.CC3.C46 |
O=C(CCCn1cccn1)N1CCC(C(=O)N2CCCCC2)CC1 | 727188 | [O][=C][Branch1][O][C][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=C] | N13CCC5CC1.O=C3CCC6.N14CCCCC1.n16cccn1.C45=O |
Cn1nc(C(=O)Nc2ccccc2)c(=O)c2ccccc21 | 544530 | [C][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | Cn1nc5c(=O)c2ccccc21.c14ccccc1.C35=O.N34 |
COc1cc(OC)c(C(=O)Nc2ccc(C)cn2)cc1OC | 1616671 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C] | c14cc5c8cc16.c17ccc(C)cn1.C38=O.CO4.O5C.N37.O6C |
COc1ccc(NS(=O)(=O)c2ccc(N)cc2)c(OC)c1 | 324105 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | S5(=O)(=O)c1ccc(N)cc1.c13ccc6c4c1.CO3.N56.O4C |
C=CCOc1ccccc1CN1CCOC(C#N)C1 | 1441315 | [C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][Branch1][Ring1][C][#N][C][Ring1][Branch2] | N14CCOC(C#N)C1.c13ccccc15.C=CC2.O23.C45 |
CCC(CC(=O)N1CCC(N(C)S(=O)(=O)CC)CC1)C(C)C | 905317 | [C][C][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][=N][C][Branch1][C][C][C] | CCC(CC2=O)C(C)C.N12CCC4CC1.S3(=O)(=O)CC.N34C |
Cc1cc(C)cc(C(=O)NCCC(=O)OC(C)C)c1 | 208421 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][Ring2][Ring1][C] | Cc1cc6cc(C)c1.C5CC2=O.C36=O.C4(C)C.N35.O24 |
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