SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCC(CC)C(=O)NCC(O)c1ccccc1OC | 705873 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | CCC(CC)C2=O.c15ccccc13.C4C5O.N24.O3C |
O=C(NCc1ccccc1CO)c1ccc(N2CCCCCC2)nc1 | 896723 | [O][=C][Branch1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N] | c17ccccc18.c16ccc5nc1.N15CCCCCC1.O=C36.N34.C47.C8O |
CCC(NC(=O)NCc1ccc(OC)nc1)C(C)C | 668966 | [C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][C][Branch1][C][C][C] | c17ccc4nc1.CCC5C(C)C.C23=O.N25.N36.C67.O4C |
Cc1cccc(NC(=O)CCCNC(=O)c2ccc(F)cc2)n1 | 753798 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cccc6n1.c17ccc(F)cc1.C3(=O)CCC5.C47=O.N36.N45 |
O=C(CC1=CCCCC1)Nc1ccc(Oc2cccnc2)nc1 | 1734772 | [O][=C][Branch1][#Branch2][C][C][=C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N] | O=C3CC1=CCCCC1.c16ccc4nc1.c15cccnc1.N36.O45 |
Cc1cc(C)cc(NC(=O)c2nnc(CN)c3ccccc23)c1 | 1142463 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c16nnc7c2ccccc12.Cc1cc5cc(C)c1.C46=O.N45.C7N |
CCNc1ncnc(NC(C)c2ccccc2)c1N | 537977 | [C][C][N][C][=N][C][=N][C][Branch1][=C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][N] | c15ncnc6c1N.c17ccccc1.C47C.CC3.N35.N46 |
Cc1cccc(C2(C(=O)N3CC(CO)OCC3C)CCCCC2)c1 | 1430683 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][O][C][C][Ring1][Branch2][C][C][C][C][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | N14CC6OCC1C.Cc1cccc7c1.C157CCCCC1.C45=O.C6O |
CCN1CCN(C(=O)CCn2ncc3cc(C)ccc32)CC1 | 1820828 | [C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][N][N][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | n16ncc2cc(C)ccc21.N15CCN4CC1.C4(=O)CC6.CC5 |
CN(CCc1ccccc1)S(=O)(=O)c1cn[nH]c1 | 495052 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1] | S3(=O)(=O)c1cn[nH]c1.c14ccccc1.CN23.C2C4 |
CC(Sc1ccccn1)C(=O)NCc1csc(C(C)C)n1 | 1279002 | [C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2] | c17ccccn1.c15csc6n1.CC4C2=O.C6(C)C.S47.N23.C35 |
COCc1ccc(CNC(=O)C(NC(N)=O)C(C)C)cc1 | 1655142 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | c17ccc8cc1.C2(=O)C6C(C)C.C3(N)=O.CO4.C47.C58.N25.N36 |
CCC(=O)Nc1ccc(NC(=O)Nc2cnn(C)c2)cc1 | 1831327 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring1][S] | c16ccc7cc1.c18cnn(C)c1.CCC3=O.C45=O.N36.N47.N58 |
CN(Cc1nc2c(s1)CCCC2)C(=O)Cc1ccc(F)cc1F | 1302959 | [C][N][Branch1][P][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15nc2c(s1)CCCC2.c16ccc(F)cc1F.C3(=O)C6.CN34.C45 |
OCC1(CC2CC2)CCCN(c2nnc3ccccn23)C1 | 1742574 | [O][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][N][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | c14nnc2ccccn12.C156CCCN4C1.C17CC1.OC5.C67 |
CC1CCCCC1NC(=O)CNC(=O)c1ccc(F)cc1F | 516199 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c16ccc(F)cc1F.CC1CCCCC15.C2(=O)C4.C36=O.N25.N34 |
CN(C)C(=O)c1cc(NC(=O)NCCCc2cnn(C)c2)ccn1 | 1165076 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Ring1] | c18cc7ccn1.c19cnn(C)c1.C6CC9.CN3C.C38=O.C45=O.N47.N56 |
CCN(C(=O)C1CSc2ncc(C)c(=O)n2C1)c1cccc(C)c1 | 1740033 | [C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][S][C][=N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][Ring1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | C16CSc2ncc(C)c(=O)n2C1.c15cccc(C)c1.N345.C36=O.CC4 |
CC(C)C(=O)N1CCN(C(=O)C2(N(C)C)CCc3ccccc32)CC1 | 932263 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][C][Ring2][Ring1][Ring2] | C5(=O)C16CCc2ccccc21.N14CCN5CC1.CC(C)C4=O.N6(C)C |
CCOC(=O)c1ccc(CNc2cccc(OC)c2)o1 | 1818584 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][Ring1][#C] | c17cccc5c1.c18ccc9o1.C38=O.CC4.O34.C69.N67.O5C |
CC(C)N(C(=O)CNc1ccc(-n2cccn2)cc1)c1ccccc1 | 1576330 | [C][C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc8cc1.c16ccccc1.n18cccn1.C3(=O)C5.CC4C.N346.N57 |
COc1cc(OC)c(NC(=O)CSc2nccn2C)cc1Cl | 154375 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][Ring1][Cl] | c14cc5c7cc1Cl.c18nccn1C.C3(=O)C6.CO4.O5C.N37.S68 |
CCN1CC2(CCCCN2C(=O)c2cccs2)CC1=O | 1513927 | [C][C][N][C][C][Branch2][Ring1][Ring1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][P][=O] | N15CC2(CCCCN23)CC1=O.c14cccs1.C34=O.CC5 |
COC(C(=O)Nc1ccnn1CC(C)C)c1ccccc1 | 1557591 | [C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccnn15.c16ccccc1.C36C2=O.C5C(C)C.CO3.N24 |
CC(C)(C)OC(=O)NCCNC(=O)c1ccn(-c2ccccc2)n1 | 808758 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c19ccn%10n1.c1%10ccccc1.CC6(C)C.C34=O.C7C8.C59=O.O36.N47.N58 |
CCN(C(=O)NC1CCN(C(=O)c2ccco2)CC1)C1CCCC1 | 1232785 | [C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][C][C][C][C][Ring1][Branch1] | C18CCN5CC1.c19ccco1.C17CCCC1.N367.C34=O.C59=O.CC6.N48 |
COCCN(Cc1ccsc1)C(=O)c1ccc(C(F)(F)F)cc1 | 593548 | [C][O][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c16ccc8cc1.c17ccsc1.C8(F)(F)F.C3C4.N245.C26=O.CO3.C57 |
CCOC(=O)C1CN(C(=O)OC(C)(C)C)CC(F)(F)C1 | 1408855 | [C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#C] | C17CN4CC(F)(F)C1.C6(C)(C)C.C27=O.C34=O.CC5.O25.O36 |
COC1CCN(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)CC1 | 573892 | [C][O][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][Ring2][Ring1][=Branch1] | c16cnc2c(c1)c(=O)n(C)c(=O)n2C.C15CCN4CC1.C46=O.CO5 |
Cc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c(C)c1 | 59465 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(S3(=O)=O)c(C)c1.c14ccc5cc1.C5(N)=O.N34 |
CCc1cccc2c1N(C(=O)C1CCN(C(=O)N(C)C)CC1)CCC2 | 1877364 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][C][C][C][Ring2][Ring1][Ring1] | c17cccc2c1N3CCC2.C16CCN4CC1.C36=O.C45=O.N5(C)C.CC7 |
CC(=O)NC(C(=O)NCc1ccc(Br)cc1F)C(C)C | 994357 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][C] | c16ccc(Br)cc1F.C4(C3=O)C(C)C.CC2=O.N24.N35.C56 |
CCOC(=O)CN(C(=O)c1nc2nccc(C)n2n1)C1CC1 | 1671536 | [C][C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][Branch1][C][C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][C][C][Ring1][Ring1] | c18nc2nccc(C)n2n1.C3(=O)C6.N467.C48=O.C17CC1.CC5.O35 |
COCCC1(CO)CCCN(C(=O)Cn2cc(C)c(=O)[nH]c2=O)C1 | 1413648 | [C][O][C][C][C][Branch1][Ring1][C][O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring2][Ring1][Ring2] | n15cc(C)c(=O)[nH]c1=O.C167CCCN3C1.C3(=O)C5.C4C6.CO4.C7O |
O=C(NC1CCCC1)c1cccc(-n2ccnc2)c1F | 1099237 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][F] | c15cccc6c1F.C14CCCC1.n16ccnc1.O=C35.N34 |
Cc1nn2c(ncc3c(=O)n(C4CC4)ccc32)c1-c1ccccc1 | 525486 | [C][C][=N][N][C][Branch2][Ring1][#Branch1][N][=C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=Ring1][#Branch2][Ring1][=C][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nn2c(ncc3c(=O)n5ccc32)c16.c16ccccc1.C15CC1 |
Cn1c(C(F)(F)F)nn(CC(=O)Nc2ccc(C(N)=O)cc2)c1=O | 1521318 | [C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][Ring2][Ring1][=Branch1][=O] | Cn1c7nn6c1=O.c14ccc5cc1.C7(F)(F)F.C6C3=O.C5(N)=O.N34 |
CNc1ncccc1C(=O)N(CCOC)Cc1ccc(C)cc1 | 1668515 | [C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c16ncccc17.c18ccc(C)cc1.C27=O.N245.C4C3.CN6.O3C.C58 |
CCCC(=O)Nc1nnc(-c2sccc2C)s1 | 1522277 | [C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][C][S][Ring1][O] | c14nnc5s1.c15sccc1C.CCCC3=O.N34 |
CC(C)(C)OC(=O)NCC(=O)Nc1ccc(OC(F)(F)F)cc1 | 907437 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | c18ccc6cc1.O6C(F)(F)F.CC5(C)C.C7C4=O.C23=O.O25.N37.N48 |
O=C(CCCc1ccccn1)Nc1cccc(Oc2ncccn2)c1 | 1456185 | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N] | c16cccc5c1.O=C3CCC7.c17ccccn1.c14ncccn1.N36.O45 |
O=c1oc2cccnc2n1Cc1cc(F)ccc1F | 1280258 | [O][=C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | O=c1oc2cccnc2n13.c14cc(F)ccc1F.C34 |
COc1cc(-c2nc3cc(C)ccn3c2N)ccc1O | 4005 | [C][O][C][=C][C][Branch2][Ring1][C][C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][N][=C][C][=C][Ring1][P][O] | c15nc2cc(C)ccn2c1N.c14cc5ccc1O.CO4 |
O=C(c1ccco1)N1CCCC(OCc2ccc(F)c(F)c2)C1 | 1637289 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][Branch1][P][O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][S] | c17ccc(F)c(F)c1.N13CCCC5C1.c16ccco1.O=C36.O45.C47 |
CCn1c(SCC(=O)N2CCCC(C)C2)nc2ccccc21 | 610511 | [C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n15c6nc2ccccc21.N13CCCC(C)C1.C4C3=O.CC5.S46 |
Fc1ccccc1CN1CC(c2nc(-c3ncccn3)no2)C1 | 697075 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C] | Fc1ccccc15.c17nc6no1.c16ncccn1.N14CC7C1.C45 |
COc1cc(CCC(=O)N2CCC2)cc(OC)c1OC | 1676291 | [C][O][C][=C][C][Branch1][=N][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][=C][C][Branch1][Ring1][O][C][=C][Ring1][S][O][C] | c14cc7cc5c16.C7CC3=O.N13CCC1.CO4.O5C.O6C |
CCc1cc(C(=O)OC)nc(N2CCOCC2)n1 | 1259883 | [C][C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][S] | c16cc5nc4n1.N14CCOCC1.C35=O.CC6.O3C |
Cc1cc(C)nc(SCc2ccc(C(=O)Nc3ccncc3)o2)n1 | 1228151 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch2][S][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][=C][=N][Ring2][Ring1][#Branch1] | Cc1cc(C)nc9n1.c18ccc7o1.c16ccncc1.C47=O.S59.C58.N46 |
COc1c(O)ccc2c1C(C(=O)c1cccs1)NCC2 | 1528946 | [C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][C][Ring1][=N] | c13c(O)ccc2c1C(C4=O)NCC2.c14cccs1.CO3 |
O=C(NCc1ncc[nH]1)c1ccc(OCC(F)F)nc1 | 1915172 | [O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O] | c16ccc4nc1.c17ncc[nH]1.C3C(F)F.O=C26.N25.C57.O34 |
CCS(=O)(=O)c1ccc(NC(=O)NC(C)C(C)C)cc1 | 1649766 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][#C] | CCS(=O)(=O)c1ccc5cc1.C4(C)C(C)C.C23=O.N25.N34 |
CC1CCCCC1OCCNC(=O)Cn1ccc(=O)n(C)c1=O | 534344 | [C][C][C][C][C][C][C][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O] | n16ccc(=O)n(C)c1=O.CC1CCCCC14.C2(=O)C6.C3C5.O34.N25 |
CCOc1ccc(-c2nc(CCC(=O)OC)cs2)cc1 | 710640 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][=C][S][Ring1][O][C][=C][Ring1][P] | c15ccc7cc1.c17nc6cs1.C6CC3=O.CC4.O45.O3C |
COC(=O)c1ccccc1N(C)C(=O)CN1CCOCC1C | 1804860 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C] | c16ccccc15.N14CCOCC1C.C3(=O)C4.C26=O.N35C.CO2 |
CCn1c(=O)cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c1=O | 84025 | [C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][NH1][C][Ring2][Ring1][Ring2][=O] | n16c(=O)cc4[nH]c1=O.N14CCN5CC1.c15cccc(Cl)c1.CC6 |
CC(CO)NC(=O)c1ccc(-c2ccc(F)cc2)s1 | 1933582 | [C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][N] | c16ccc(F)cc1.c15ccc6s1.CC4CO.C35=O.N34 |
COc1ccc(OC)c(C(O)CSc2nccn2C)c1 | 1211034 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#C][C][Branch1][C][O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c13ccc4c6c1.c17nccn1C.C6(O)C5.CO3.O4C.S57 |
O=C(Nc1cnn(C2CCOCC2)c1)c1cc(-c2ccco2)on1 | 1526237 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][O][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2] | c14cnn6c1.C16CCOCC1.c15cc7on1.c17ccco1.O=C35.N34 |
CSc1ccccc1NC(=O)c1cc(C2CC2)[nH]n1 | 1650885 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2] | c16ccccc14.c15cc7[nH]n1.C35=O.C17CC1.CS6.N34 |
CC(=O)c1cccc(NC(=O)c2ccc(-c3noc(C)n3)cc2)c1 | 1680302 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][Branch1] | c16cccc5c1.c17ccc8cc1.c18noc(C)n1.CC6=O.C47=O.N45 |
O=C(NCc1ccsc1)c1ccc(-c2ccco2)[nH]c1=O | 1078271 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1][C][Ring1][O][=O] | c15ccc7[nH]c1=O.c16ccsc1.c17ccco1.O=C35.N34.C46 |
CC(Cn1cccn1)NC(=O)CCCc1nc2ccccc2s1 | 375400 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16nc2ccccc2s1.C3(=O)CCC6.n15cccn1.CC4C5.N34 |
CCNC(=O)Nc1ccc(N2CCOCC2)cc1C(F)(F)F | 651922 | [C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][F][Branch1][C][F][F] | c16ccc7cc18.N17CCOCC1.C8(F)(F)F.C34=O.CC5.N35.N46 |
Cn1cc(S(=O)(=O)N(CCc2cccs2)C2CC2)cn1 | 1502257 | [C][N][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][Ring1] | Cn1cc(S4(=O)=O)cn1.c16cccs1.N345.C3C6.C15CC1 |
COc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2)cc1N | 360341 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][N] | c16ccc8cc1N.c17cccc(C)c1.C5C4=O.C38=O.CO6.O35.N47 |
O=C1CC(C(=O)Nc2ccc(Br)cc2)c2ccccc2N1 | 208200 | [O][=C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2] | O=C1CC(C3=O)c2ccccc2N1.c14ccc(Br)cc1.N34 |
Cc1csc(=O)n1CC(=O)NCCc1ccc(O)cc1 | 662623 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | Cc1csc(=O)n14.c15ccc(O)cc1.C4C2=O.C3C5.N23 |
CCOCCC(=O)N1CCC(Nc2ccccc2OC)CC1 | 1283969 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][#C] | N13CCC8CC1.c17ccccc16.C5CC3=O.CC4.O45.N78.O6C |
CC(C)C(=O)Nc1ccc(C(=O)N(C)C)c(Cl)c1 | 548862 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][N] | c14ccc5c(Cl)c1.CC(C)C2=O.C35=O.N3(C)C.N24 |
Cc1cc(OCC(=O)Nc2nccs2)nc(-c2ccccc2)n1 | 1055981 | [C][C][=C][C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc5nc7n1.c17ccccc1.c16nccs1.C4C3=O.O45.N36 |
CCc1nc(CNC(=O)NCc2ccc(F)c(C)c2)cs1 | 1202295 | [C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][=C][S][Ring2][Ring1][Ring1] | c19ccc(F)c(C)c1.c17nc8cs1.C34=O.CC7.C58.N35.N46.C69 |
CC(NC(=O)c1ccc(Cl)c(N)c1)c1cccnc1 | 467006 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc(Cl)c(N)c1.c15cccnc1.CC35.C24=O.N23 |
COC(=O)c1ccc(Nc2ncnc(N3CCCCC3C)c2N)cc1 | 539222 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][=C][Ring2][Ring1][Branch1] | c15ncnc6c1N.c18ccc7cc1.N16CCCCC1C.C48=O.CO4.N57 |
CNC(=O)Cc1ccc(NC(=O)c2ccn(C)c(=O)c2)cc1 | 405471 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=C][Ring1][P] | c16ccn(C)c(=O)c1.c17ccc5cc1.C3(=O)C7.C46=O.CN3.N45 |
COc1ccc(SC(C)C(=O)N(C)Cc2ccoc2C)cc1 | 759978 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][O][C][=Ring1][Branch1][C][C][=C][Ring2][Ring1][Ring2] | c14ccc8cc1.c17ccoc1C.C6(C)C3=O.N35C.CO4.S68.C57 |
COC(=O)C(C)n1c(C(C)(C)C)nc2cccnc21 | 1707096 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=N] | n14c5nc2cccnc21.C3(=O)C4C.C5(C)(C)C.CO3 |
Cn1cnnc1CCNC(=O)c1ccccc1OC1CCC1 | 1348207 | [C][N][C][=N][N][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring2] | c16ccccc14.Cn1cnnc17.C13CCC1.C7C5.C26=O.N25.O34 |
CCN1CCc2ccc(NC(=O)c3c(C)noc3C(C)C)cc21 | 930153 | [C][C][N][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | N15CCc2ccc6cc21.c17c(C)noc18.C47=O.C8(C)C.CC5.N46 |
COC(=O)C1CCN(C(=O)C(C)Oc2ccc(C)c(C)c2)CC1 | 1871001 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] | c16ccc(C)c(C)c1.C17CCN4CC1.C4(=O)C5C.C37=O.CO3.O56 |
Cc1ccc(-c2nnc(SCC(=O)NCC(F)(F)F)n2N)cc1 | 171397 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=N][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][#C][N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.c17nnc6n1N.C4C(F)(F)F.C5C3=O.S56.N34 |
CC1CCCN(C(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)C1 | 332043 | [C][C][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][=C][C][Ring2][Ring1][=Branch1] | N4(C)S(=O)(=O)N(C)C.CC1CCCN3C1.c15ccc4cc1.C35=O |
COCCNC(=O)c1cc2c(cn1)[nH]c1ncccc12 | 1714887 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][NH1][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | c16cc2c(cn1)[nH]c1ncccc12.C4C5.C36=O.CO4.N35 |
COc1ccc(CNCC(=O)Nc2ccc(F)cc2)cc1F | 1711985 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][F] | c14ccc8cc1F.c17ccc(F)cc1.C6C3=O.CO4.C58.N56.N37 |
CCC(=O)Nc1ccc(SCC(=O)NCc2ccccc2)nn1 | 216662 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring1][C] | c17ccc9nn1.c18ccccc1.CCC3=O.C6C4=O.N37.S69.N45.C58 |
COc1ccnc(NC(=O)COc2ccc3ccccc3c2)c1 | 1371120 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c17ccc2ccccc2c1.c16ccnc8c1.C4(=O)C5.CO6.N48.O57 |
COC1(CNC(=O)C2CCC2)C2CC3CC(C2)CC1C3 | 1751747 | [C][O][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][P][C][Ring1][#Branch1] | C158C2CC3CC(C2)CC1C3.C17CCC1.C47=O.CO5.C68.N46 |
O=C(COC(=O)c1cccs1)Nc1cc(F)cc(F)c1 | 1783617 | [O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c15cc(F)cc(F)c1.c16cccs1.O=C3C4.C26=O.O24.N35 |
COc1cc(C2(c3nc(C(C)(C)OC)no3)CC2)ccc1C | 1279721 | [C][O][C][=C][C][Branch2][Ring1][O][C][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=N][O][Ring1][#Branch2][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][C] | c15cc8ccc1C.c17nc6no1.C178CC1.C46(C)C.CO5.O4C |
Cc1cccc(C)c1OCCOc1cccc(CC(N)=O)c1 | 1847110 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][O][C][=C][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | Cc1cccc(C)c14.c15cccc6c1.C6C(N)=O.C2C3.O24.O35 |
CCn1ncc(N)c1C(=O)NCc1c(C)nn(C)c1C | 56965 | [C][C][N][N][=C][C][Branch1][C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | c16c(C)nn(C)c1C.n15ncc(N)c14.C24=O.CC5.N23.C36 |
CCCn1c(SCC(=O)NC2CCCC(C)C2C)n[nH]c1=O | 123642 | [C][C][C][N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=N][NH1][C][Ring2][Ring1][C][=O] | C15CCCC(C)C1C.n16c7n[nH]c1=O.C4C3=O.CCC6.S47.N35 |
CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(C)cc2Cl)c1 | 382175 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C] | S4(=O)(=O)c1ccc(C)cc1Cl.c15cccc6c1.CC3=O.N35.N46 |
N#Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2F)CC1 | 1538662 | [N][#C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | N#Cc1cc(F)ccc15.N14CCN6CC1.c16ccccc1F.C34=O.N35 |
CCCCC(=O)NCC(=O)Nc1ccc(Br)cc1 | 1660069 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.CCCCC2=O.C4C3=O.N24.N35 |
CC(C)Cc1csc2[nH]c(-c3ccccn3)nc(=O)c12 | 622496 | [C][C][Branch1][C][C][C][C][=C][S][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=Branch1][C][=O][C][Ring1][S][=Ring1][=N] | c14csc2[nH]c5nc(=O)c12.c15ccccn1.CC(C)C4 |
Cc1nn(CC(=O)NC(C)C(C)C)c(C)c1S(=O)(=O)N(C)C | 148680 | [C][C][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1nn5c(C)c1S4(=O)=O.C3(C)C(C)C.C5C2=O.N4(C)C.N23 |
CCC(C)NC(=O)c1c(-c2ccc(C)cc2C)cnnc1N | 1885294 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=N][N][=C][Ring1][=C][N] | c15c6cnnc1N.c16ccc(C)cc1C.CCC4C.C35=O.N34 |
Cc1nc(C)c(CCC(=O)NCCc2ccc3c(c2)OCO3)c(=O)[nH]1 | 265065 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | Cc1nc(C)c6c(=O)[nH]1.c17ccc2c(c1)OCO2.C6CC4=O.C5C7.N45 |
CN(CC1CCCCO1)C(=O)C1CCCCN1C(=O)c1ccccc1 | 1324286 | [C][N][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CCCCN13.C17CCCCO1.c16ccccc1.CN24.C25=O.C36=O.C47 |
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