SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cccc(C(=O)NCC(=O)OCc2cn3cc(C)ccc3n2)c1 | 174560 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=C][N][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Branch2] | c19cn2cc(C)ccc2n1.Cc1cccc8c1.C7C4=O.C58=O.N57.O46.C69 |
Cc1ccc(-c2ncco2)cc1NC(=O)NCCOCC1CCCO1 | 1324083 | [C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][O][Ring1][Branch1] | Cc1ccc%10cc18.c1%10ncco1.C19CCCO1.C34=O.C7C5.N38.N47.O56.C69 |
O=c1c2ccccc2ncn1CC(O)COCc1ccccc1 | 1819397 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][C][Branch1][C][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c2ccccc2ncn15.c16ccccc1.C5C(O)C3.O34.C46 |
CC(NC(=O)c1cn(C)nc1C(C)(C)C)C(=O)OC1CCCC1 | 1428100 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1] | c16cn(C)nc17.CC5C2=O.C14CCCC1.C7(C)(C)C.C36=O.N35.O24 |
Cn1cc(CCCSc2nnc(-c3cccs3)n2C2CC2)cn1 | 1654517 | [C][N][C][=C][Branch2][Ring1][#Branch2][C][C][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][=Branch1] | c17nnc8n16.Cn1cc5cn1.c18cccs1.C5CC4.C16CC1.S47 |
COc1cccc(CN2CCN(C(=O)Cn3ccnc3)C(C)C2)c1 | 308551 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][C][C][Ring1][#C][=C][Ring2][Ring1][=Branch1] | N16CCN4C(C)C1.c15cccc8c1.n17ccnc1.C4(=O)C7.CO5.C68 |
COC(=O)CCC(=O)NC1CCSc2c(F)cccc21 | 1702144 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | N4C1CCSc2c(F)cccc21.C3(=O)CCC4=O.CO3 |
Cc1cc(C)c(C(=O)OCC(=O)Nc2cc(C)nn2C)c(C)c1 | 213996 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c7c(C)c1.c16cc(C)nn1C.C5C4=O.C37=O.O35.N46 |
CS(=O)(=O)N1Cc2[nH]nc(COCc3cccnc3)c2C1 | 1497141 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1][N][=C][Branch1][N][C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][=C][C][Ring1][P] | N16Cc2[nH]nc7c2C1.c18cccnc1.CS6(=O)=O.C47.O45.C58 |
CCc1onc(C)c1NC(=O)N(CC(C)C)C1CC1 | 1907729 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] | c17onc(C)c15.C4C(C)C.C23=O.N346.C16CC1.CC7.N25 |
CC(Cn1ccnc1)NC(=O)c1ccc(F)cc1Br | 490265 | [C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] | c14ccc(F)cc1Br.n15ccnc1.CC3C5.C24=O.N23 |
CC(C)S(=O)(=O)NCc1cccc(C#CCO)c1 | 702165 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch1][C][#C][C][O][=C][Ring1][#Branch2] | c14cccc(C#CCO)c1.CC(C)S3(=O)=O.N23.C24 |
O=C(CCc1nc[nH]n1)N1CCC(Oc2cccc(Cl)c2)C1 | 1348310 | [O][=C][Branch1][#Branch2][C][C][C][N][=C][NH1][N][=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.N13CCC4C1.O=C3CC6.c16nc[nH]n1.O45 |
O=C(NCCCN1CCc2ccccc21)c1ccc(=O)[nH]c1 | 436647 | [O][=C][Branch2][Ring1][C][N][C][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | N15CCc2ccccc21.c16ccc(=O)[nH]c1.C4CC5.O=C36.N34 |
COc1ccccc1CC(C)NCc1c(C)noc1C | 493954 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c12ccccc15.c16c(C)noc1C.C5C3C.CO2.N34.C46 |
COC(C)(C(=O)Nc1nnc(-c2ccccn2)s1)c1ccccc1 | 1015753 | [C][O][C][Branch1][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C46(C)C3=O.c15nnc7s1.c17ccccn1.c16ccccc1.CO4.N35 |
O=C(NCc1cscn1)N(Cc1ccco1)Cc1cccs1 | 725859 | [O][=C][Branch1][#Branch2][N][C][C][=C][S][C][=N][Ring1][Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | c17cscn1.c18ccco1.c19cccs1.O=C23.N356.N24.C47.C58.C69 |
CCNC(=O)c1cccc(NC(=O)CSc2ccccn2)c1 | 169553 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][P] | c18cccc7c1.c19ccccn1.C4(=O)C6.C38=O.CC5.N35.N47.S69 |
Cc1ccc(Nc2ncnc(NCC3CCCO3)c2N)nc1 | 537445 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][=N][N][N][=C][Ring2][Ring1][Branch1] | c16ncnc7c1N.Cc1ccc5nc1.C18CCCO1.N56.N47.C48 |
COC(=O)C(NC(=O)C(C)Oc1ccccc1C#N)c1ccccc1 | 940801 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1C#N.c17ccccc1.C2(=O)C67.C3(=O)C4C.CO2.N36.O45 |
O=C(CCn1cncn1)Nc1ccc2c(c1)OCCO2 | 382960 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14ccc2c(c1)OCCO2.O=C3CC5.n15cncn1.N34 |
COc1ccccc1-c1nnc(NC(=O)C(C)(C)C)s1 | 294441 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][N] | c13ccccc15.c15nnc4s1.C2(=O)C(C)(C)C.CO3.N24 |
CCOC(=O)CCCNC(=O)NC1CCSc2c(F)cccc21 | 415032 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | N5C1CCSc2c(F)cccc21.C3(=O)CCC7.C45=O.CC6.O36.N47 |
Cc1cc(C)n(CC2CCCCN2C(=O)CCNc2ncccn2)n1 | 1017354 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n6n1.C17CCCCN13.c15ncccn1.C3(=O)CC4.C67.N45 |
O=C(Nc1ccccc1F)Nc1c[nH]c(=O)[nH]c1=O | 252611 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c15c[nH]c(=O)[nH]c1=O.c14ccccc1F.O=C23.N24.N35 |
CC(=O)Nc1ccc(NCc2noc(C3CC3)n2)c(Cl)c1 | 1289352 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][Branch1][C][Cl][=C][Ring1][P] | c16ccc7c(Cl)c1.c18noc9n1.CC4=O.C19CC1.N46.N57.C58 |
COc1ccc(NC(=O)NCc2cc(Cl)ccn2)c(C)c1 | 1435702 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c15ccc7c(C)c1.c18cc(Cl)ccn1.C34=O.CO5.N37.N46.C68 |
N#CCn1nc(-c2ccc3c(c2)OCO3)ccc1=O | 1773220 | [N][#C][C][N][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][Ring1][#C][=O] | c15ccc2c(c1)OCO2.n14nc5ccc1=O.N#CC4 |
Cc1ccc(CC(=O)N(C)Cc2ccccc2N2CCOCC2)cc1 | 731078 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | Cc1ccc6cc1.c17ccccc15.N15CCOCC1.C6C3=O.N34C.C47 |
CCc1ccsc1C(=O)NCCNC(=O)c1cccc(OC)c1 | 1539312 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c18cccc4c1.c19ccsc17.C27=O.C5C6.C38=O.CC9.N25.N36.O4C |
OC(COc1ccccc1)CSc1nc2ccccc2o1 | 1108 | [O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16nc2ccccc2o1.c14ccccc1.OC(C3)C5.O34.S56 |
CCOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F | 10875 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Branch1][C][F][Branch1][C][F][F] | c15cnn7c16.c17ccccc1.C6(F)(F)F.C35=O.CC4.O34 |
CC(=O)Nc1ccc(CC(=O)NC(C)c2cc(C)ccc2C)cc1 | 1793841 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring2] | c18cc(C)ccc1C.c16ccc7cc1.C7C4=O.CC3=O.C58C.N36.N45 |
CC1(NC(=O)CCNC(=O)c2ccoc2)CCCC1 | 674311 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][C][C][Ring2][Ring1][C] | CC15CCCC1.C3(=O)CC6.c17ccoc1.C47=O.N35.N46 |
COCCCNC(=O)C(C)N1CCN(C(=O)C2CC=CC2)CC1 | 1710870 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][C][Ring1][=N] | N17CCN4CC1.C3(=O)C7C.C18CC=CC1.C5CC6.C48=O.CO5.N36 |
CCCCS(=O)(=O)NCC(=O)N1CCOC(c2cccs2)C1 | 1374799 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][O] | CCCCS5(=O)=O.N13CCOC6C1.c16cccs1.C4C3=O.N45 |
CCn1cc(C(=O)N2CCOC(c3ccccc3)C2)c(C(C)C)n1 | 1135615 | [C][C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] | n16cc5c7n1.N14CCOC8C1.c18ccccc1.C45=O.C7(C)C.CC6 |
Cc1nc(CN2C(=O)c3cccc4cccc2c34)oc1C | 914483 | [C][C][N][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][=Ring2][Ring1][Ring1][C] | C5N1C(=O)c2cccc3cccc1c23.Cc1nc5oc1C |
Cn1cnc(CNC(=O)NCC2(c3ccc(F)cc3Cl)CC2)n1 | 1409616 | [C][N][C][=N][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][O][=N][Ring2][Ring1][=Branch1] | c1%10ccc(F)cc1Cl.Cn1cnc8n1.C19%10CC1.C45=O.C68.N46.N57.C79 |
CC(=O)Nc1nc(C(=O)Nc2cccc(N3CCNC3=O)c2)cs1 | 626115 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N][=C][S][Ring2][Ring1][Ring2] | c17cccc9c1.c16nc8cs1.N19CCNC1=O.CC4=O.C58=O.N46.N57 |
COC(=O)Nc1ccc(NC(=O)N(C)Cc2ccoc2C)cc1 | 773320 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][Ring2][Ring1][C] | c18ccc9cc1.c1%10ccoc1C.C34=O.C56=O.N67C.CO3.N48.N59.C7%10 |
CCOC(=O)NC1CCN(S(=O)(=O)CC)CC1 | 579066 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Ring1][O] | C16CCN5CC1.S5(=O)(=O)CC.C23=O.CC4.O24.N36 |
O=C(NCc1cccc(Cn2cncn2)c1)C1CC1c1ccco1 | 1273302 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1] | c17cccc8c1.n16cncn1.c19ccco1.C15CC19.O=C35.N34.C47.C68 |
Cc1ccc(C)c(C(O)CNC(=O)c2cccc(F)c2)c1 | 709719 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c6c1.c15cccc(F)c1.C6(O)C4.C35=O.N34 |
CN(Cc1ccccc1)C(=O)c1ccc(S(N)(=O)=O)o1 | 1655472 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][O][Ring1][=Branch2] | c14ccc(S(N)(=O)=O)o1.c15ccccc1.CN23.C24=O.C35 |
CN1CC(NC(=O)c2cnn(-c3ccccc3Cl)c2)CCC1=O | 998199 | [C][N][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][C][C][Ring2][Ring1][Branch1][=O] | CN1CC5CCC1=O.c17ccccc1Cl.c16cnn7c1.C46=O.N45 |
COC(=O)NCCOC(=O)C1(c2ccc(F)cc2)CC1 | 1169025 | [C][O][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c19ccc(F)cc1.C189CC1.C35=O.C7C6.C48=O.CO3.N57.O46 |
N#CCC(=O)NCCc1ccc(OCc2ccc(F)cc2)cc1 | 217594 | [N][#C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][#C] | c17ccc5cc1.c18ccc(F)cc1.N#CCC3=O.C6C7.N36.O45.C48 |
CCS(=O)(=O)N1CCC(C(=O)N2CCCC(C)C2)CC1 | 831228 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][#C] | N14CCC5CC1.N13CCCC(C)C1.CCS4(=O)=O.C35=O |
O=C(NCC1CC1)c1nn(-c2ccccc2)c2c1COC2 | 1174797 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][O][C][Ring1][Branch1] | c15nn7c2c1COC2.c17ccccc1.O=C35.C16CC1.N34.C46 |
COC(=O)c1ccc(C(=O)OC)c(NCC(C)C)c1 | 1264638 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][N][C][C][Branch1][C][C][C][=C][Ring1][#C] | c16ccc7c5c1.C4C(C)C.C26=O.C37=O.CO2.O3C.N45 |
Cn1cccc1C(=O)Oc1cccc(N2CCCC2=O)c1 | 1044909 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | c14cccc6c1.Cn1cccc15.N16CCCC1=O.C35=O.O34 |
CCC(O)CN1CCN(C(=O)c2cc(C)oc2C)CC1 | 1865216 | [C][C][C][Branch1][C][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][C][Ring1][#C] | N14CCN3CC1.c15cc(C)oc1C.CCC(O)C4.C35=O |
CCc1csc(C2CCCN(C(=O)c3ccc(C#N)c(C)n3)C2)n1 | 1017765 | [C][C][C][=C][S][C][Branch2][Ring1][#C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=N][Ring1][=Branch2][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | c15ccc(C#N)c(C)n1.C17CCCN4C1.c16csc7n1.C45=O.CC6 |
CCS(=O)(=O)c1ccccc1C(=O)NCC1CCCO1 | 429510 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | CCS(=O)(=O)c1ccccc14.C15CCCO1.C24=O.N23.C35 |
COC(=O)CN(C)S(=O)(=O)c1ccc(C)s1 | 459372 | [C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | S4(=O)(=O)c1ccc(C)s1.C2(=O)C3.N34C.CO2 |
CC(Sc1nnnn1C)C(=O)c1ccc(C(C)(C)C)cc1 | 74344 | [C][C][Branch1][#Branch2][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c13ccc4cc1.c15nnnn1C.CC2C3=O.C4(C)(C)C.S25 |
CN(Cc1ccccc1F)C(=O)c1nn(C)c2ccccc2c1=O | 544576 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | c15nn(C)c2ccccc2c1=O.c16ccccc1F.CN34.C35=O.C46 |
COc1ccc(C(C)C)cc1Cn1ccc(N)cc1=O | 1248172 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][N][C][=C][C][Branch1][C][N][=C][C][Ring1][#Branch1][=O] | c12ccc4cc15.n13ccc(N)cc1=O.C4(C)C.CO2.C35 |
O=C(NCCSc1ncn[nH]1)C1COc2ccccc2C1 | 1472049 | [O][=C][Branch1][N][N][C][C][S][C][=N][C][=N][NH1][Ring1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C16COc2ccccc2C1.c17ncn[nH]1.O=C36.C4C5.N34.S57 |
CN(C)C(=O)C1CCCN(C(=O)c2cccnc2OCC(F)F)C1 | 1352943 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F][C][Ring2][Ring1][Ring1] | C17CCCN4C1.c18cccnc16.C5C(F)F.CN3C.C37=O.C48=O.O56 |
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1ccc(F)cc1 | 246083 | [C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17nc2ccccc2c(=O)[nH]1.c15ccc(F)cc1.C3(=O)C4.CN36.C67.O45 |
Cc1cc(C)c(NC(=O)c2cncc(N)c2C)c(Cl)c1 | 1709085 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c4c(Cl)c1.c15cncc(N)c1C.C35=O.N34 |
CC(C)C(NC(=O)c1ccco1)C(=O)NCc1ccc(Cl)cc1 | 1805190 | [C][C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | CC(C)C4C3=O.c17ccc(Cl)cc1.c16ccco1.C26=O.N24.N35.C57 |
Cc1cc(C)c2[nH]c(CNCC(O)c3ccco3)cc(=O)c2c1 | 1413526 | [C][C][=C][C][Branch1][C][C][=C][NH1][C][Branch1][#C][C][N][C][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=Branch1][C][=O][C][Ring1][P][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c2[nH]c6cc(=O)c2c1.c17ccco1.C5C7O.C46.N45 |
CCc1cc(NCCNS(=O)(=O)CC)n2ncnc2n1 | 893602 | [C][C][C][C][=C][Branch1][=C][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][C] | c17cc6n2ncnc2n1.S5(=O)(=O)CC.C3C4.CC7.N36.N45 |
Nc1nnc(SCC(=O)c2ccc3[nH]c(=O)[nH]c3c2)[nH]1 | 132854 | [N][C][=N][N][=C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][NH1][Ring2][Ring1][Ring1] | c15ccc2[nH]c(=O)[nH]c2c1.Nc1nnc6[nH]1.C4C5=O.S46 |
Cc1ccc(NC(=O)NCc2ccc(S(C)(=O)=O)cc2)c(F)c1 | 624490 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1] | c17ccc(S(C)(=O)=O)cc1.Cc1ccc6c(F)c1.C34=O.N36.N45.C57 |
Cc1cc(O)c(-c2cc(C(=O)NCc3ccccc3)[nH]n2)cc1C | 1773951 | [C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][Branch2][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][#C][C][=C][Ring2][Ring1][=Branch1][C] | Cc1cc(O)c8cc1C.c18cc6[nH]n1.c17ccccc1.C46=O.N45.C57 |
Cc1cccc(C2(C(=O)NCC(=O)NC3CC3)CCCCC2)c1 | 702384 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][C][C][C][Ring1][S][=C][Ring2][Ring1][=Branch1] | Cc1cccc9c1.C189CCCCC1.C6C5=O.C48=O.C17CC1.N46.N57 |
Nc1n[nH]cc1S(=O)(=O)N1Cc2ccccc2C1 | 723864 | [N][C][=N][NH1][C][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | Nc1n[nH]cc1S3(=O)=O.N13Cc2ccccc2C1 |
Cc1cnccc1CCNC(=O)c1cccnc1OCC(F)F | 1357717 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F] | Cc1cnccc17.c16cccnc14.C3C(F)F.C7C5.C26=O.N25.O34 |
O=C(CCNC(=O)c1ccco1)Nc1ccccc1-n1cnnn1 | 1676401 | [O][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] | c15ccccc17.O=C2CC4.c16ccco1.n17cnnn1.C36=O.N34.N25 |
CC(C)N(C)C(=O)COc1ccc2oc3c(c2c1)CCCC3 | 1542078 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][O][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C][Ring1][Branch2] | c16ccc2oc3c(c2c1)CCCC3.C4(=O)C5.CC7C.N47C.O56 |
COc1ccccc1C(C)NC(=O)CNC(=O)c1ccc(F)cc1 | 277283 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccccc18.c17ccc(F)cc1.C2(=O)C6.C58C.C37=O.CO4.N25.N36 |
Cc1cc(-c2nn3c(-c4cccnc4)nnc3s2)n(C)n1 | 424516 | [C][C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][S][Ring1][=C][N][Branch1][C][C][N][=Ring2][Ring1][Ring2] | c15nn2c6nnc2s1.Cc1cc5n(C)n1.c16cccnc1 |
CN(Cc1ccccc1Cl)C(=O)Nc1cnn(-c2ccccc2)c1 | 1177083 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c17ccccc1Cl.c16cnn8c1.c18ccccc1.CN35.C34=O.C57.N46 |
Cc1ccc(NC(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)cc1F | 1821703 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][F] | c18cc(=O)[nH]c2ccccc12.Cc1ccc7cc1F.C45=O.N56C.N47.C68 |
Nc1nnc(SCC(=O)Nc2nccs2)n1-c1ccccc1 | 64538 | [N][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1nnc7n16.c16ccccc1.c15nccs1.C4C3=O.S47.N35 |
COCC(C)NC(=O)c1ccc(COc2ccc(C#N)cc2)o1 | 1707844 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][Ring1][#C] | c16ccc(C#N)cc1.c18ccc9o1.C4C7C.C38=O.CO4.N37.C59.O56 |
Cc1cc(F)ccc1NCc1nnc2n(C)c(=O)c3ccccc3n12 | 214395 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][=N][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][Ring1][N] | c16nnc2n(C)c(=O)c3ccccc3n12.Cc1cc(F)ccc15.N45.C46 |
CCc1onc(C)c1NC(=O)N(C)Cc1c(C)noc1C | 1328253 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c16onc(C)c15.c17c(C)noc1C.C23=O.N34C.CC6.N25.C47 |
N#CC1(NC(=O)CN2CCOC(Cn3cccn3)C2)CCCC1 | 931737 | [N][#C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][C][O][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][N][C][C][C][C][Ring2][Ring1][Branch1] | N#CC15CCCC1.N16CCOC8C1.n17cccn1.C4(=O)C6.N45.C78 |
CC1CC(C)CN(C(=O)C(C)n2cc(Br)cn2)C1 | 398832 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][Ring1][P] | CC1CC(C)CN3C1.n14cc(Br)cn1.C3(=O)C4C |
C#Cc1cccc(NC(=O)NCc2nnc3ccccn23)c1 | 588751 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c18nnc2ccccn12.C#Cc1cccc7c1.C45=O.N47.N56.C68 |
Cn1nc(C2CN(C(=O)C3CCC3)C2)c2nccnc21 | 1698900 | [C][N][N][=C][Branch2][Ring1][Ring1][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Ring1][#Branch2][C][=N][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1nc6c2nccnc21.C16CN4C1.C15CCC1.C45=O |
CC(C)NC(=O)CNc1nccn(C(C)C)c1=O | 1677055 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][=O] | c15nccn6c1=O.C2(=O)C4.CC3C.C6(C)C.N23.N45 |
O=C(CCc1ccccc1Br)NCc1ccoc1 | 669589 | [O][=C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][C][=C][O][C][=Ring1][Branch1] | c14ccccc1Br.O=C2CC4.c15ccoc1.N23.C35 |
COc1cc2c(c(CN3CCOC(c4cccs4)C3)c1)OC(C)C2 | 1433374 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][Ring1][C][N][C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][O][=C][Ring2][Ring1][C][O][C][Branch1][C][C][C][Ring2][Ring1][Ring2] | c15cc7c2c(c1)CC(C)O2.N16CCOC8C1.c18cccs1.CO5.C67 |
O=C(NCCc1ccc(F)cc1)c1cccc2[nH]ccc12 | 470749 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c15cccc2[nH]ccc12.c16ccc(F)cc1.O=C35.C4C6.N34 |
Cc1n[nH]c(C2CN(CCc3scnc3C)CCO2)n1 | 1105598 | [C][C][=N][NH1][C][Branch2][Ring1][Branch1][C][C][N][Branch1][O][C][C][C][S][C][=N][C][=Ring1][Branch1][C][C][C][O][Ring1][=C][=N][Ring2][Ring1][Ring1] | C16CN4CCO1.Cc1n[nH]c6n1.c15scnc1C.C4C5 |
CCCNC(=O)CNC(=O)N(CC)Cc1cccc(Cl)c1 | 586999 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c19cccc(Cl)c1.C2(=O)C6.CCC5.C34=O.N478.N25.N36.C7C.C89 |
CCCCCC(C)NC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O | 1678995 | [C][C][C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O] | c15cc6c[nH]c1=O.CCCCCC4C.C6(F)(F)F.C23=O.N24.N35 |
COCCCNC(=O)Nc1ccccc1C(C)C | 533093 | [C][O][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | c16ccccc17.C4CC5.C23=O.C7(C)C.CO4.N25.N36 |
CCOC(=O)N1CCC(N=c2c(O)c(O)c2=NCCOC)CC1 | 342291 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Ring1][=Branch1][=N][C][C][O][C][C][C][Ring2][Ring1][C] | N14CCC(N=c2c(O)c(O)c2=NCC6)CC1.C34=O.CC5.O35.O6C |
COC(=O)CCc1nnc(NCc2ccc(Cl)cc2)s1 | 1484111 | [C][O][C][=Branch1][C][=O][C][C][C][=N][N][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][=C] | c17ccc(Cl)cc1.c16nnc5s1.C3(=O)CC6.CO3.N45.C47 |
Cc1ccccc1-n1ncc(CN2CCOCC2)c1N | 798954 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][N] | Cc1ccccc15.n15ncc4c1N.N13CCOCC1.C34 |
COCC(=O)N(Cc1ccc(C)s1)c1ccc2c(c1)OCCO2 | 1089442 | [C][O][C][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c17ccc(C)s1.C4C3=O.N356.CO4.C57 |
COCc1ccc(C(=O)Nc2cc(C)nc3c(OC)cccc23)o1 | 226126 | [C][O][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][=N][Ring1][Branch2][O][Ring2][Ring1][Branch1] | c17cc(C)nc2c6cccc12.c19ccc8o1.C48=O.CO5.C59.N47.O6C |
CN(C)C(=O)c1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)cc1 | 1909945 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c17ccc6cc1.c18ccc9cc1.n19ccnn1.CN5C.C57=O.C48=O.O46 |
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