SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1cc(CNc2ccc3oc(C)nc3c2)cc(OC)c1OC | 1066548 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][O][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c18ccc2oc(C)nc2c1.c14cc9cc5c16.CO4.C79.N78.O5C.O6C |
CCCCC(=O)Nc1ccc(NC(=O)c2cccc(F)c2)nc1 | 101520 | [C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][Ring1][S] | c16ccc5nc1.c17cccc(F)c1.CCCCC3=O.C47=O.N36.N45 |
O=C(NCc1ccccn1)c1ccc(S(=O)(=O)N2CCCC2)cc1 | 1774383 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c16ccc(S5(=O)=O)cc1.c17ccccn1.N15CCCC1.O=C36.N34.C47 |
COCCOCC(=O)NC(C)c1ccccc1Br | 672407 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c17ccccc1Br.C5C2=O.C3C4.C67C.CO3.O45.N26 |
Nc1c(N2CCN(CCO)CC2)ccc2scnc12 | 1813445 | [N][C][=C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][C][S][C][=N][C][Ring2][Ring1][C][=Ring1][Branch1] | Nc1c4ccc2scnc12.N14CCN3CC1.C3CO |
CC(Cc1ccccn1)N(C)C(=O)c1cccc(-n2cnnc2)c1 | 1860484 | [C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O] | c15cccc7c1.c16ccccn1.n17cnnc1.CC4C6.N34C.C35=O |
CC(=O)Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O | 1188959 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][P][O] | c15cc(S4(=O)=O)ccc1O.c16ccccc1Cl.CC3=O.N35.N46 |
Cn1nccc1S(=O)(=O)N1CCC(Oc2cccnc2)C1 | 1550478 | [C][N][N][=C][C][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N] | Cn1nccc1S5(=O)=O.N15CCC3C1.c14cccnc1.O34 |
CCCCN(CC)C(=O)CN1CCN(c2nccs2)CC1 | 1049611 | [C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | N16CCN7CC1.c17nccs1.CCCC4.C3(=O)C6.N345.C5C |
O=C(NC1CCCC1)NC1CCN(C(=O)c2ccccc2F)CC1 | 1824431 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] | C17CCN5CC1.c18ccccc1F.C16CCCC1.O=C34.C58=O.N36.N47 |
O=C(COc1ccccn1)Nc1ccc(F)c(Cl)c1 | 637611 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.c14ccccn1.O=C2C3.O34.N25 |
O=C(Nc1ccc(-n2cncn2)nc1)C1CCCCC1 | 397761 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1] | c14ccc6nc1.C15CCCCC1.n16cncn1.O=C35.N34 |
C=CCNC(=O)C1CCN(c2ccc(Cl)cc2)C1=O | 463107 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=O] | C15CCN6C1=O.c16ccc(Cl)cc1.C=CC4.C35=O.N34 |
Cc1c[nH]nc1C1CCN(S(=O)(=O)c2ccccc2F)C1 | 1029551 | [C][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][#C] | S3(=O)(=O)c1ccccc1F.Cc1c[nH]nc14.C14CCN3C1 |
O=C(CNC(=O)c1ccc(=O)[nH]c1)NCc1ccccn1 | 569236 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16ccc(=O)[nH]c1.c17ccccn1.O=C2C4.C36=O.N34.N25.C57 |
COC(CNC(=O)c1scnc1C1CC1)c1ccccc1Cl | 1735291 | [C][O][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.c15scnc17.C36C4.C25=O.C17CC1.CO3.N24 |
COc1cc(C(=O)N(C)C)ccc1NC(=O)NCc1ncc[nH]1 | 1422808 | [C][O][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1] | c15cc8ccc17.c19ncc[nH]1.C28=O.N2(C)C.C34=O.CO5.N37.N46.C69 |
COc1cc(NC(=O)CS(=O)(=O)c2cccs2)cc(OC)c1 | 214935 | [C][O][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | C3(=O)CS(=O)(=O)c1cccs1.c14cc5cc6c1.CO4.N36.O5C |
N#Cc1cnn(C(=O)CCC(=O)c2cccs2)c1N | 857723 | [N][#C][C][C][=N][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][S][N] | N#Cc1cnn(C(=O)CCC3=O)c1N.c13cccs1 |
COCC(C)N1CCN(C(=O)c2cc(OC)ccn2)CC1 | 1122628 | [C][O][C][C][Branch1][C][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=N][Ring1][Branch2][C][C][Ring1][S] | N16CCN3CC1.c17cc5ccn1.C4C6C.C37=O.CO4.O5C |
CCOC(=O)Cc1csc(NC(=O)Cc2noc3ccccc23)n1 | 271914 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring2][Ring1][C] | c19noc2ccccc12.c18csc7n1.C4(=O)C8.C5(=O)C9.CC6.O46.N57 |
Cn1cc(C(=O)N2CCCC(CCc3c(F)cccc3F)C2)cn1 | 977351 | [C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][S][C][=N][Ring2][Ring1][#Branch1] | c17c(F)cccc1F.N14CCCC6C1.Cn1cc5cn1.C45=O.C6C7 |
O=C(c1cnc(-c2ccccc2)s1)N1CCOCC1C1CC1 | 1370407 | [O][=C][Branch2][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | N13CCOCC15.c14cnc6s1.c16ccccc1.O=C34.C15CC1 |
O=C(COc1ccccc1)Nc1cnc(N2CCCC2)nc1 | 1081165 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O] | c17cnc6nc1.c15ccccc1.N16CCCC1.O=C3C4.O45.N37 |
Cc1ccc(COc2cccc(C(=O)NCC(N)=O)c2)cc1 | 1567954 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][O][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | Cc1ccc8cc1.c15cccc7c1.C6C(N)=O.C37=O.C48.O45.N36 |
C=CCNC(=O)Cc1cc(Cl)c2c(c1)OCCO2 | 1623572 | [C][=C][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] | c15cc(Cl)c2c(c1)OCCO2.C3(=O)C5.C=CC4.N34 |
Cc1ccc(F)cc1NC(=O)c1cc(C2CC2)nc2onc(C)c12 | 241554 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][O][N][=C][Branch1][C][C][C][Ring1][=N][=Ring1][=Branch1] | c15cc6nc2onc(C)c12.Cc1ccc(F)cc14.C35=O.C16CC1.N34 |
CCOC(=O)c1sc2ncnc(Sc3nccn3C)c2c1C | 369160 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][Branch1][#Branch2][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring1][=N][C][=Ring1][S][C] | c16sc2ncnc7c2c1C.c18nccn1C.C46=O.CC5.O45.S78 |
CCOc1ncccc1C(=O)N1c2ccccc2CC1C(=O)OC | 988976 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][O][C] | N14c2ccccc2CC17.c16ncccc18.C48=O.C37=O.CC5.O56.O3C |
COCc1cccc(NC(=O)C(C)NS(C)(=O)=O)c1 | 850610 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][S] | c17cccc6c1.C2(=O)C4C.S5(C)(=O)=O.CO3.C37.N26.N45 |
O=C1CC(C(=O)NCC(O)c2cccc(OC(F)F)c2)CCN1 | 1323666 | [O][=C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][N][Ring2][Ring1][=Branch1] | O=C1CC6CCN1.c17cccc4c1.C5C7O.O4C(F)F.C36=O.N35 |
COc1cc(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)ccc1C | 353555 | [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][C] | c16cc9ccc1C.c17ccc%10cc1.C49=O.C5%10=O.C18CC1.CO6.N47.N58 |
CCn1nc(C)cc1C(=O)N1CCN(C(=O)CO)CC1 | 1335102 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2] | n15nc(C)cc14.N12CCN3CC1.C3(=O)CO.C24=O.CC5 |
COc1ccc(OC)c(NC(C)c2ccsc2)c1 | 1664290 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][N][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][S] | c13ccc4c6c1.c17ccsc1.C57C.CO3.O4C.N56 |
O=C(NCC(c1cccc(F)c1)N1CCOCC1)c1cscn1 | 1194385 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][S][C][=N][Ring1][Branch1] | c16cccc(F)c1.N14CCOCC1.c15cscn1.C3C46.O=C25.N23 |
CCCC1c2cccn2CCN1C(=O)c1ccncc1 | 1027726 | [C][C][C][C][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | CCCC1c2cccn2CCN13.c14ccncc1.C34=O |
COc1ccc(Br)c(C(=O)N2CC(C)OCC2C)c1 | 498446 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][P][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][P] | c14ccc(Br)c5c1.N13CC(C)OCC1C.C35=O.CO4 |
O=C(Nc1ccc2c(c1)OCO2)c1cccc2[nH]ccc12 | 470722 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c14ccc2c(c1)OCO2.c15cccc2[nH]ccc12.O=C35.N34 |
Cc1c(C(=O)OCCN2CCCC2=O)cccc1-c1ccccn1 | 1481025 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][Ring1][P][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1c5cccc17.N16CCCC1=O.c17ccccn1.C35=O.C4C6.O34 |
CCn1cnnc1CNC(=O)c1cc(Br)cn1C | 1892072 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C] | c14cc(Br)cn1C.n15cnnc16.C24=O.CC5.C36.N23 |
Cn1cc(CC(=O)NC2CCCCC2)c2ccccc21 | 28822 | [C][N][C][=C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1cc5c2ccccc21.C14CCCCC1.C5C3=O.N34 |
N#Cc1ccsc1NC(=O)c1c(F)cccc1Cl | 96960 | [N][#C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(F)cccc1Cl.N#Cc1ccsc13.C24=O.N23 |
COC(=O)CN(Cc1ccc(Cl)cc1)Cc1ccon1 | 1151009 | [C][O][C][=Branch1][C][=O][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][=C][O][N][=Ring1][Branch1] | c17ccc(Cl)cc1.c16ccon1.C2(=O)C3.N345.CO2.C47.C56 |
CCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1OC | 136553 | [C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C] | S4(=O)(=O)c1ccc(Cl)c(Cl)c12.CCC3.N34.O2C |
CC(C)CNC(=O)Cn1nc2c(cc1=O)CCCCC2 | 1677036 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][C][=Branch1][=Branch1][=C][C][Ring1][=Branch1][=O][C][C][C][C][C][Ring1][#Branch2] | n15nc2c(cc1=O)CCCCC2.CC(C)C4.C3(=O)C5.N34 |
CC(C)CN(CC(C)C)C(=O)CS(=O)(=O)c1ncccc1Cl | 1134504 | [C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl] | C2(=O)CS(=O)(=O)c1ncccc1Cl.CC(C)C3.C4C(C)C.N234 |
O=C(Nc1cccc(Oc2cnccn2)c1)c1ccccc1F | 1633251 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16cccc5c1.c17ccccc1F.c14cnccn1.O=C37.N36.O45 |
CC(=O)NCc1ccc(C(=O)N(CC(C)(C)C)CC(F)(F)F)o1 | 1210755 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][C] | c18ccc7o1.C5C(C)(C)C.C6C(F)(F)F.CC2=O.C37=O.N356.N24.C48 |
CCc1sc(C(=O)Nc2nnc(C3CC3)s2)cc1C | 1814724 | [C][C][C][S][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][=C][C][=Ring1][S][C] | c17sc6cc1C.c15nnc8s1.C46=O.C18CC1.CC7.N45 |
COc1cccc(CCNS(=O)(=O)c2c(C)nn(C)c2C)c1 | 741066 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | S5(=O)(=O)c1c(C)nn(C)c1C.c13cccc6c1.C6C4.CO3.N45 |
CN1C(=O)C2(CCN(C(=O)c3cccn3C)CC2)c2ccccc21 | 1495934 | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | CN1C(=O)C2(CCN4CC2)c2ccccc21.c15cccn1C.C45=O |
COCCOc1ccc(S(=O)(=O)N(C)C2CCCCC2C)cc1 | 1091262 | [C][O][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | c15ccc(S6(=O)=O)cc1.C17CCCCC1C.C3C4.N67C.CO3.O45 |
CC(C)CNC(=O)C1CCCN(C(=O)C2CCCCC2)C1 | 1820137 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C] | C16CCCN4C1.C17CCCCC1.CC(C)C5.C36=O.C47=O.N35 |
CC1CCN(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)C(C)C1 | 728259 | [C][C][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][Branch1][C][C][C][Ring2][Ring1][Ring2] | S3(=O)(=O)c1cccc(S(N)(=O)=O)c1.CC1CCN3C(C)C1 |
CCCCN1CC2=C(C1=O)C(c1ccc(OCC)cc1)NC(=O)N2 | 182694 | [C][C][C][C][N][C][C][=C][Branch1][Branch1][C][Ring1][Branch1][=O][C][Branch1][=C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Ring2][Ring1][C] | N15CC2=C(C1=O)C6NC(=O)N2.c16ccc4cc1.CCCC5.O34.C3C |
CCC(C)NC(=O)CCc1ccc(OC)c(OC)c1 | 547264 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c16ccc3c4c1.C2(=O)CC6.CCC5C.N25.O3C.O4C |
Cc1[nH]c(=O)nc(SCC(=O)NCc2ccco2)c1C#N | 204420 | [C][C][NH1][C][=Branch1][C][=O][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=Ring2][Ring1][C][C][#N] | Cc1[nH]c(=O)nc7c1C#N.c16ccco1.C5C3=O.S57.N34.C46 |
CC(=O)N1CCC(N2CCN3C(=O)OCC3C2)CC1 | 1501389 | [C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Ring1][S] | N15CCN2C(=O)OCC2C1.N14CCC5CC1.CC4=O |
Cc1cc(C)cc(C(=O)Nc2cccn3nc(C4CCC4)nc23)c1 | 1574495 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][=C][Ring1][=N][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] | c16cccn2nc8nc12.Cc1cc7cc(C)c1.C18CCC1.C57=O.N56 |
O=C(Nc1cccc(-c2nc[nH]n2)c1)c1ccc2nnnn2c1 | 1720875 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=C][Ring1][O][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][C][=Ring1][=Branch2] | c15ccc2nnnn2c1.c14cccc6c1.c16nc[nH]n1.O=C35.N34 |
Cc1cc(C)cc(OC(=O)C2CCCN(C(N)=O)C2)c1 | 921544 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | Cc1cc5cc(C)c1.C16CCCN4C1.C36=O.C4(N)=O.O35 |
CCC1CCCC(NC(=O)N2CCN(CC(=O)NC(C)C)CC2)C1 | 1714158 | [C][C][C][C][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][=N][C][Ring2][Ring1][=Branch1] | C19CCCC8C1.N14CCN6CC1.C6C5=O.C34=O.C7(C)C.CC9.N38.N57 |
CCCNC(=O)C1CCN(c2ccc(F)cc2)C1=O | 463113 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][=O] | C15CCN6C1=O.c16ccc(F)cc1.CCC4.C35=O.N34 |
Cc1nc(C(C)(C)NC(=O)NCCCc2cnn(C)c2)sc1C | 1161551 | [C][C][N][=C][Branch2][Ring1][O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][C][=Ring2][Ring1][Branch1][C] | Cc1nc7sc1C.c18cnn(C)c1.C57(C)C.C6CC8.C34=O.N35.N46 |
CCOc1ccc(NC(=O)c2cnn3c(N)cc(C)nc23)cc1 | 1792314 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][C][N][=C][C][Branch1][C][C][=N][C][=Ring1][O][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c18cnn2c(N)cc(C)nc12.c16ccc7cc1.C48=O.CC5.O56.N47 |
CCOc1ccccc1C(C)OC(=O)c1cc(NC(C)=O)ccc1F | 717863 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][F] | c18cc7ccc1F.c16ccccc19.C59C.C28=O.C3(C)=O.CC4.O46.O25.N37 |
CCS(=O)(=O)N1CCC(NC(=O)NC2CCCCC2)CC1 | 576222 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][S] | N15CCC6CC1.C17CCCCC1.CCS5(=O)=O.C34=O.N36.N47 |
O=C(CSc1ccccc1F)OCC1CC(=O)N(C2CC2)C1 | 1287695 | [O][=C][Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | c18ccccc1F.C16CC(=O)N7C1.O=C3C5.C17CC1.S58.O34.C46 |
Cc1cc(=O)n2nc(Oc3ccc(C#N)cc3Cl)sc2n1 | 477140 | [C][C][=C][C][=Branch1][C][=O][N][N][=C][Branch1][#C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Cl][S][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | Cc1cc(=O)n2nc4sc2n1.c15ccc(C#N)cc1Cl.O45 |
CCc1nc(CC(=O)NCC#Cc2ccccc2)cs1 | 680053 | [C][C][C][=N][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring2][Ring1][C] | C4C#Cc1ccccc1.c15nc6cs1.C6C3=O.CC5.N34 |
CCOC(=O)c1c(Cl)c2ccccc2oc1=O | 10973 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O] | c15c(Cl)c2ccccc2oc1=O.C35=O.CC4.O34 |
O=S(=O)(NCC(O)Cc1ccccc1)c1ccc(F)c(F)c1 | 967291 | [O][=S][=Branch1][C][=O][Branch1][S][N][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | O=S3(=O)c1ccc(F)c(F)c1.c14ccccc1.C2C(O)C4.N23 |
COCCn1c(-c2ccc(OC)c(OC)c2)ccc(N)c1=O | 1722888 | [C][O][C][C][N][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][C][=C][Branch1][C][N][C][Ring1][P][=O] | n16c7ccc(N)c1=O.c17ccc4c5c1.C3C6.CO3.O4C.O5C |
CC1CN(C(=O)NCCNc2ncc(Cl)cc2Cl)CCO1 | 520052 | [C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][O][Ring2][Ring1][Ring2] | c17ncc(Cl)cc1Cl.CC1CN3CCO1.C34=O.C5C6.N45.N67 |
CCCOc1ccc(CN2CCOC(C)C2C)cc1OC | 1443372 | [C][C][C][O][C][=C][C][=C][Branch1][=C][C][N][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1][C][C][=C][Ring1][#C][O][C] | c14ccc7cc15.N16CCOC(C)C1C.CCC3.O34.C67.O5C |
CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cc2O)c1C | 186642 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][=C][Ring1][P][C] | c18c(C)[nH]c7c1C.c16ccc(C)cc1O.C38=O.C47=O.CC5.O35.N46 |
Cc1nc(C2CCCN(C(=O)c3sc(C)nc3C)C2)cc(=O)[nH]1 | 1897565 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][Ring1][#C][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1] | Cc1nc6cc(=O)[nH]1.C16CCCN4C1.c15sc(C)nc1C.C45=O |
CCC(Oc1ccccc1)c1nc(N)nc(C)c1C(N)=O | 898766 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][N][=O] | c15nc(N)nc(C)c14.c13ccccc1.CCC25.C4(N)=O.O23 |
CC(C)CCN1CC(C(=O)NCCc2ccccc2)CC1=O | 456417 | [C][C][Branch1][C][C][C][C][N][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=O] | N16CC5CC1=O.c17ccccc1.CC(C)CC6.C35=O.C4C7.N34 |
Clc1cnccc1CN1CCC2(CC1)OCCO2 | 1403046 | [Cl][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N13CCC2(CC1)OCCO2.Clc1cnccc14.C34 |
COc1cccc(CN(C(=O)c2c[nH]c(=O)c(Cl)c2)C2CC2)c1 | 1686532 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] | c17c[nH]c(=O)c(Cl)c1.c14cccc8c1.N356.C37=O.C16CC1.CO4.C58 |
Cc1c(N)cccc1NC(=O)COc1ccc2c(c1)OCO2 | 327536 | [C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.Cc1c6cccc1N.C3(=O)C4.N36.O45 |
CC(C)(C)CC(=O)NCC1COc2ccccc2O1 | 597199 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.CC(C)(C)CC3=O.N34.C45 |
CCCCCC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1 | 270116 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | CCCCCC3=O.c15ccc6cc1.N14CCCCC1.C46=O.N35 |
O=C(Cc1cn2ccsc2n1)Nc1ccc(-n2ccnc2)nc1 | 376398 | [O][=C][Branch1][=C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | c15cn2ccsc2n1.c14ccc6nc1.n16ccnc1.O=C3C5.N34 |
Cc1[nH]ncc1CCCNC(=O)c1ccccc1Oc1cccnc1 | 1118088 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccccc13.Cc1[nH]ncc17.c14cccnc1.C7CC5.C26=O.N25.O34 |
Cc1ccnc(NC(=O)Cc2ccc3cc(N)ccc3n2)c1 | 1251473 | [C][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Branch1][C][N][C][=C][C][Ring1][#Branch1][=N][Ring1][O][=C][Ring2][Ring1][Branch1] | c16ccc2cc(N)ccc2n1.Cc1ccnc5c1.C4(=O)C6.N45 |
N#Cc1cccc(NCC(=O)NCc2ccccc2F)c1 | 370886 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Ring1] | N#Cc1cccc6c1.c17ccccc1F.C4C3=O.N46.N35.C57 |
Cc1c(C(=O)N(C)C)cnn1-c1ccc(Cl)cc1 | 244462 | [C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1c3cnn14.c14ccc(Cl)cc1.C23=O.N2(C)C |
CC(=O)N1CCN(C(=O)Cn2cnc3sc(C)cc3c2=O)CC1 | 1343183 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][Ring2][Ring1][Ring2] | n16cnc2sc(C)cc2c1=O.N14CCN5CC1.C5(=O)C6.CC4=O |
CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc2ccccc2n1 | 134977 | [C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c15ccc2ccccc2n1.c16ccc2c(c1)OCO2.CN34.C35=O.C46 |
CC(OC(=O)CSc1nncn1C(C)C)c1ccc(F)cc1F | 1859298 | [C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c16ccc(F)cc1F.c17nncn15.C2(=O)C4.CC36.C5(C)C.O23.S47 |
COc1ccccc1CC(=O)N(Cc1ccco1)Cc1cccs1 | 1040339 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1] | c13ccccc18.c16ccco1.c17cccs1.C8C2=O.N245.CO3.C46.C57 |
Cc1cnc(C)c(N2CCN(C(=O)Cc3csc(C)n3)CC2)n1 | 1874654 | [C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | Cc1cnc(C)c5n1.N15CCN4CC1.c16csc(C)n1.C4(=O)C6 |
COc1ccccc1-c1noc(C(C)NC(=O)c2csnc2C)n1 | 1542439 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch2][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][S][N][=C][Ring1][Branch1][C][=N][Ring1][S] | c14ccccc18.c18noc7n1.c16csnc1C.C57C.C36=O.CO4.N35 |
CCCCOc1ncnc(NC2CCCCC2C)c1N | 1244745 | [C][C][C][C][O][C][=N][C][=N][C][Branch1][O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N] | c14ncnc5c1N.C16CCCCC1C.CCCC3.O34.N56 |
CCn1cc(Br)cc1C(=O)N1CCCC(C)C1C | 720422 | [C][C][N][C][=C][Branch1][C][Br][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C] | N12CCCC(C)C1C.n14cc(Br)cc13.C23=O.CC4 |
CN(C(=O)c1ccc(S(=O)(=O)NC(C)(C)C)o1)C1(C#N)CCC1 | 913845 | [C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=N][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1] | c16ccc(S5(=O)=O)o1.C14(C#N)CCC1.C3(C)(C)C.CN24.C26=O.N35 |
CN(C)c1ncnc2c1CCN(C(=O)CCCS(N)(=O)=O)C2 | 1009229 | [C][N][Branch1][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring1][#C] | c14ncnc2c1CCN3C2.C3(=O)CCCS(N)(=O)=O.CN4C |
Cc1cc(CN2CCN(C(=O)c3sccc3C(C)C)CC2)no1 | 735078 | [C][C][=C][C][Branch2][Ring1][N][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][C][C][C][C][Ring1][S][=N][O][Ring2][Ring1][=Branch1] | N15CCN4CC1.Cc1cc7no1.c16sccc18.C46=O.C8(C)C.C57 |
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