SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC1CCCN(S(=O)(=O)Nc2cc(F)ccc2N)C1 | 851522 | [C][C][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][C] | CC1CCCN(S(=O)(=O)N3)C1.c13cc(F)ccc1N |
COCC(O)CN(C)C(=O)Cc1c[nH]c2ccc(Cl)cc12 | 1302844 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c16c[nH]c2ccc(Cl)cc12.C4C(O)C5.C3(=O)C6.N35C.CO4 |
O=C(COc1cccc(F)c1)Nc1nc2ccccc2[nH]1 | 451712 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.c15cccc(F)c1.O=C3C4.O45.N36 |
O=C(CC1C=CCC1)N1CCN(C2CCCC2O)CC1 | 1015513 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][Ring1][Branch1][O][C][C][Ring1][N] | N13CCN4CC1.C14CCCC1O.C15C=CCC1.O=C3C5 |
COc1ccc2c(c1)ncn2-c1ncccc1C#N | 1100792 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N] | c13ccc2c(c1)ncn24.c14ncccc1C#N.CO3 |
Cc1ccc(C(=O)c2ccccc2C(=O)OC2CC(C)OC2=O)cc1 | 435341 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][O][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][Branch2] | Cc1ccc5cc1.c16ccccc17.C14CC(C)OC1=O.C56=O.C37=O.O34 |
COc1ccc(-c2nn3c(C(F)(F)F)nnc3s2)cc1 | 54849 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][=C][Ring1][=Branch2][S][Ring1][N][C][=C][Ring2][Ring1][C] | c16nn2c5nnc2s1.c14ccc6cc1.C5(F)(F)F.CO4 |
CN(C(=O)c1cc(Br)ccc1Cl)C1CCOCC1 | 503443 | [C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][O][C][C][Ring1][=Branch1] | c14cc(Br)ccc1Cl.C13CCOCC1.CN23.C24=O |
CCCn1nccc1C(=O)NCc1ccccc1C(F)(F)F | 400315 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c16ccccc17.n15nccc14.C7(F)(F)F.CCC5.C24=O.N23.C36 |
Cc1cccnc1Cn1ccc(-c2cccc(-c3cnccn3)c2)n1 | 366385 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][N][=N][Ring1][P] | Cc1cccnc15.c16cccc7c1.n14ccc6n1.c17cnccn1.C45 |
Cc1n[nH]c(SCCC(=O)N2CCC(c3ccccc3)C(C)C2)n1 | 1237928 | [C][C][=N][NH1][C][Branch2][Ring1][=N][S][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][Ring1][=N][=N][Ring2][Ring1][#Branch1] | N14CCC7C(C)C1.Cc1n[nH]c6n1.c17ccccc1.C5CC4=O.S56 |
C=CCNC(=O)c1cnc(N2CCOCC2)nc1N | 1132520 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][N] | c16cnc5nc1N.N15CCOCC1.C=CC4.C36=O.N34 |
O=C(Nc1cnc(N2CCCC2)nc1)c1cccc(Cl)c1 | 871326 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cnc4nc1.c16cccc(Cl)c1.N14CCCC1.O=C36.N35 |
Cn1cc(C(=O)NCC(c2ccccc2)c2ccccc2)ccc1=O | 1478393 | [C][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring2][Ring1][#Branch1][=O] | Cn1cc5ccc1=O.c16ccccc1.c17ccccc1.C4C67.C35=O.N34 |
O=C(CCCNC(=O)c1ccc(F)cc1F)Nc1nc[nH]n1 | 363055 | [O][=C][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][N][=C][NH1][N][=Ring1][Branch1] | c16ccc(F)cc1F.O=C2CCC4.c15nc[nH]n1.C36=O.N34.N25 |
O=C(c1cccnc1)N1CCC2(C1)CN(C(=O)c1cccs1)C2 | 1491070 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][N] | N13CCC2(C1)CN4C2.c16cccnc1.c15cccs1.O=C36.C45=O |
O=C(CCC(=O)N1CCOCC1)NCc1ccoc1 | 670059 | [O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][=C][O][C][=Ring1][Branch1] | O=C2CCC3=O.N13CCOCC1.c15ccoc1.N24.C45 |
Cn1c(=O)cc(Sc2ccc(Cl)cc2)c(=O)n1-c1ccccc1 | 1762917 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1c(=O)cc4c(=O)n13.c15ccc(Cl)cc1.c13ccccc1.S45 |
Cc1cc(OCc2ccccc2)ccc1NC(=O)N(C)CCC#N | 1285124 | [C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N] | Cc1cc6ccc18.c19ccccc1.C7CC#N.C34=O.N47C.O56.C59.N38 |
O=C(c1cccnc1)N1CCCn2nnc(COCC3CC3)c2C1 | 1492711 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][N][N][=N][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][C][Ring1][S] | N14CCCn2nnc8c2C1.c17cccnc1.O=C47.C19CC1.C58.O56.C69 |
Cc1ccc(C2C(C(=O)NCc3cccnc3)CC(=O)N2C)cc1 | 1509134 | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][S][C][C][=C][Ring2][Ring1][#Branch1] | C18C6CC(=O)N1C.Cc1ccc8cc1.c17cccnc1.C46=O.N45.C57 |
CNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1 | 205240 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][P] | S4(=O)(=O)c1ccccc1.c16ccc5c(C)c1.C36=O.CN3.N45 |
COc1ccc(-c2csc(NCC3CCCO3)n2)cc1 | 27162 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C] | c14ccc8cc1.c18csc6n1.C17CCCO1.CO4.N56.C57 |
CCCn1nc(C#N)cc1-c1ccc2c(c1)CCC2 | 1128974 | [C][C][C][N][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c14ccc2c(c1)CCC2.n13nc(C#N)cc14.CCC3 |
CC(=O)NC1CCN(C(=O)Nc2cnn(Cc3ccccc3)c2)CC1 | 1177062 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][Ring2][Ring1][Branch1] | C18CCN5CC1.c17cnn9c1.c1%10ccccc1.CC4=O.C56=O.N48.N67.C9%10 |
Cc1ccc2c(c1)C(NC(=O)Cn1ccnc1)C(C)C2 | 1557571 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][C][C][Ring1][S] | Cc1ccc2c(c1)C(N3)C(C)C2.n14ccnc1.C3(=O)C4 |
CCOc1ccc(OCC(=O)NCC(C)C)cc1 | 546724 | [C][C][O][C][=C][C][=C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][#C] | c15ccc6cc1.C4C2=O.C7C(C)C.CC3.O35.O46.N27 |
CCCCN(C(=O)c1ccncc1)c1ccccc1 | 1186254 | [C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccncc1.c14ccccc1.CCCC3.N234.C25=O |
Cc1nc(-c2ccc(OCC3CCCCO3)cc2)no1 | 928935 | [C][C][=N][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][C][C][C][C][O][Ring1][=Branch1][C][=C][Ring1][=C][=N][O][Ring2][Ring1][Ring1] | c17ccc5cc1.Cc1nc7no1.C16CCCCO1.O45.C46 |
Cc1cccc(NC(=O)c2noc3c2CC(C)CC3)n1 | 331428 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | c16noc2c1CC(C)CC2.Cc1cccc5n1.C46=O.N45 |
CCCCN(C)C(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1 | 181193 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c17ccc8cc1.N18CCCC1=O.CCCC5.C3(=O)C6.N35C.C47=O.N46 |
CC(C)(C)OC(=O)Nc1csc(-c2ccncc2)n1 | 1475817 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][S][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][O] | c16csc7n1.c17ccncc1.CC5(C)C.C34=O.O35.N46 |
COc1ccc(C(NS(=O)(=O)c2cnn(C)c2)C2CC2)cc1 | 533722 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2] | S5(=O)(=O)c1cnn(C)c1.c13ccc7cc1.C467.C16CC1.CO3.N45 |
CC(=O)Oc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1 | 1076889 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring1] | N16C(=O)c2ccccc2S1(=O)=O.c15ccc7cc1.CC4=O.O45.C67 |
CNC(=O)c1ccc(S(=O)(=O)NCCCn2cccn2)cc1 | 411166 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c16ccc(S5(=O)=O)cc1.n17cccn1.C4CC7.C36=O.CN3.N45 |
CC(C)C(=O)NCCc1csc(-c2cccnc2)n1 | 320169 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O] | c15csc6n1.c16cccnc1.CC(C)C3=O.C4C5.N34 |
Cc1oc2ncn(CCC(=O)NCCc3cccs3)c(=O)c2c1C | 1813103 | [C][C][O][C][N][=C][N][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch1][C] | Cc1oc2ncn6c(=O)c2c1C.C6CC4=O.c17cccs1.C5C7.N45 |
COc1ccc(CNC(=O)c2csc(Nc3ncccn3)n2)cc1 | 776867 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | c15ccc%10cc1.c19csc7n1.c18ncccn1.C49=O.CO5.C6%10.N46.N78 |
Cc1cnn(CCC(=O)NCC(O)c2c(Cl)cccc2Cl)c1 | 1020379 | [C][C][C][=N][N][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring2][Ring1][Branch1] | c16c(Cl)cccc1Cl.Cc1cnn5c1.C5CC3=O.C4C6O.N34 |
CCc1cc2c(=O)n(Cc3cc(C(C)=O)ccc3OC)cnc2s1 | 435821 | [C][C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][=N][C][=Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | c17cc2c(=O)n6cnc2s1.c18cc5ccc14.C5(C)=O.CC7.C68.O4C |
O=C(c1cnn(-c2ccc(F)cc2)c1C(F)(F)F)N1CCOCC1 | 141468 | [O][=C][Branch2][Ring1][=N][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Branch1][C][F][Branch1][C][F][F][N][C][C][O][C][C][Ring1][=Branch1] | c14cnn6c15.c16ccc(F)cc1.N13CCOCC1.C5(F)(F)F.O=C34 |
CCCOCC(=O)Nc1ccc(Cl)c(Br)c1 | 1304636 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2] | c15ccc(Cl)c(Br)c1.C4C2=O.CCC3.O34.N25 |
Cc1cc(C)n(CCCNC(=O)c2ccccc2N2CCOCC2)n1 | 857203 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n7n1.c16ccccc15.N15CCOCC1.C7CC4.C36=O.N34 |
CC(=O)Nc1ccc(F)c(C(=O)N2CCCc3cc(F)ccc32)c1 | 1844287 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][Ring2] | N15CCCc2cc(F)ccc21.c16ccc(F)c7c1.CC4=O.C57=O.N46 |
CCOCc1ncn2c1CN(C(=O)c1sccc1C)CC2 | 1497117 | [C][C][O][C][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][=C] | c17ncn2c1CN3CC2.c16sccc1C.C36=O.CC4.O45.C57 |
CCS(=O)(=O)NCCSc1ncccc1Br | 1209279 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Br] | c15ncccc1Br.CCS4(=O)=O.C2C3.N24.S35 |
Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(Cl)cc2C)cc1 | 64389 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S(=O)(=O)CC3=O)cc1.c14ccc(Cl)cc1C.N34 |
CC1CCN(C(=O)Cn2cncc(Br)c2=O)CC1 | 1460233 | [C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O][C][C][Ring1][P] | n14cncc(Br)c1=O.CC1CCN3CC1.C3(=O)C4 |
O=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1 | 1544 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ccc2c(c1)OCO2.c16ccc(Cl)cc1.O=C34.N35.C57.N46 |
Cc1ccc(NC(C)c2cccc(-n3cnnn3)c2)cc1C | 337411 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][Branch1][C][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc5cc1C.c16cccc7c1.n17cnnn1.C46C.N45 |
Cc1nccn1-c1ncccc1NC(=O)CCC1CCCO1 | 1578716 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][O][Ring1][Branch1] | c15ncccc13.Cc1nccn15.C2(=O)CC4.C14CCCO1.N23 |
CC(C)(C)n1cc(C(=O)OCC(F)(F)F)cn1 | 1234451 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][=N] | n15cc4cn1.C3C(F)(F)F.CC5(C)C.C24=O.O23 |
C#CCN1CCC(NC(=O)Nc2ccc(F)cc2)C1 | 938649 | [C][#C][C][N][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S] | c16ccc(F)cc1.N15CCC7C1.C#CC5.C34=O.N37.N46 |
CC(=O)c1ccc(OCCCC(=O)Nc2cccc(C#N)c2)cc1 | 58924 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c16cccc(C#N)c1.c17ccc5cc1.C4CCC3=O.CC7=O.O45.N36 |
Nn1c(SCC(=O)NCC2CCCCC2)nnc1-c1ccccc1 | 1892237 | [N][N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][=N][N][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nn1c7nnc18.C16CCCCC1.c18ccccc1.C5C3=O.S57.N34.C46 |
CC(C)N(CCO)C(=O)c1cccc2c1NCCC2 | 723952 | [C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring1][=Branch1] | c16cccc2c1NCCC2.CC4C.N345.C5CO.C36=O |
Cc1cc(F)ccc1NC1C(=O)Nc2ccc(F)cc21 | 321214 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O] | N3C1C(=O)Nc2ccc(F)cc21.Cc1cc(F)ccc13 |
CNC(=O)NCC(=O)N(C)c1ccc(F)c(F)c1 | 1375756 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(F)c(F)c1.C5C4=O.C23=O.N46C.CN2.N35 |
O=C(Nc1ccccc1F)C1CCCN1C(=O)c1ccc(F)cc1 | 331110 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccccc1F.c16ccc(F)cc1.C15CCCN13.O=C25.C36=O.N24 |
CCCN(CC(F)(F)F)C(=O)c1ccc(S(=O)(=O)NC)cc1 | 854896 | [C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][O] | c16ccc(S5(=O)=O)cc1.C4C(F)(F)F.CCC3.N234.C26=O.N5C |
C#CCN1CCC(C(=O)NC2=NC(=O)N(C)CC2)CC1 | 667468 | [C][#C][C][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][Branch2][C][C][Ring1][P] | N3C1=NC(=O)N(C)CC1.N14CCC5CC1.C#CC4.C35=O |
Cc1ccc(NC(=O)CSc2nc(C)nc(C)c2C#N)c(Cl)c1 | 407203 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][#N][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1] | c16nc(C)nc(C)c1C#N.Cc1ccc5c(Cl)c1.C3(=O)C4.N35.S46 |
O=C(Nc1cccc(O)c1)C1CC(=O)N(c2ccccc2)C1 | 1765236 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | c14cccc(O)c1.C15CC(=O)N6C1.c16ccccc1.O=C35.N34 |
O=C(NCc1ccco1)c1[nH]nc2c1COc1ccccc1-2 | 1867050 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][NH1][N][=C][C][=Ring1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | c15[nH]nc2c1COc1ccccc1-2.c16ccco1.O=C35.N34.C46 |
O=C(N1CCOCC1)N1CCCC1c1nc2ccc(F)cc2[nH]1 | 1871244 | [O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c15nc2ccc(F)cc2[nH]1.N13CCOCC1.N14CCCC15.O=C34 |
Cc1cc(Br)c(C)c(O)c1C(=O)CN | 1532038 | [C][C][=C][C][Branch1][C][Br][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][N] | Cc1cc(Br)c(C)c(O)c12.C2(=O)CN |
CN(Cc1cc(Cl)cn1C)C(=O)c1cnn(C)c1 | 1220522 | [C][N][Branch1][=N][C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c15cc(Cl)cn1C.c14cnn(C)c1.CN23.C24=O.C35 |
Cc1ccc(NC(=O)C2CCCC2)cc1NC(=O)c1ccncc1 | 906916 | [C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1ccc5cc16.c18ccncc1.C17CCCC1.C37=O.C48=O.N35.N46 |
O=C(C1CC(=O)N(C2CCCC2)C1)N1CCCCC1 | 170152 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][N][C][C][C][C][C][Ring1][=Branch1] | C14CC(=O)N5C1.N13CCCCC1.C15CCCC1.O=C34 |
COc1ccc(F)cc1COC(=O)c1cc(C)nc2onc(C)c12 | 440440 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][O][=Ring1][=Branch1] | c16cc(C)nc2onc(C)c12.c15ccc(F)cc17.C36=O.CO5.C47.O34 |
Cc1csc(=O)n1CCN(C)Cc1cc(C#N)ccc1F | 1673575 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F] | c15cc(C#N)ccc1F.Cc1csc(=O)n14.C4C2.N23C.C35 |
O=c1ccc2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2[nH]1 | 339013 | [O][=C][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][NH1][Ring2][Ring1][=Branch1] | O=c1ccc2cc(S5(=O)=O)ccc2[nH]1.C4CC1=CCCCC1.N45 |
COc1ccc(OC)c(C(=O)Nc2cnc3c(c2)c(C)nn3C)c1 | 758814 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | c17cnc2c(c1)c(C)nn2C.c15ccc6c8c1.C48=O.CO5.O6C.N47 |
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCc3ccccc32)c1 | 799168 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1] | N#Cc1cccc(S6(=O)=O)c1.N14CCc2ccccc21.C5C4=O.N56 |
CN1CCC2(CN(Cc3cccs3)CC2c2ccccc2)C1=O | 1512761 | [C][N][C][C][C][Branch2][Ring1][=Branch2][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | CN1CCC2(CN4CC26)C1=O.c16ccccc1.c15cccs1.C45 |
CCCNC(=O)C(C)NC(=O)N(C)Cc1csc(C)n1 | 686812 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] | c18csc(C)n1.C2(=O)C6C.CCC5.C34=O.N47C.N25.N36.C78 |
COc1cccc(N2CC(C(=O)Nc3nc[nH]n3)CC2=O)c1 | 1785826 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][N][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][=N][=O][=C][Ring2][Ring1][Ring2] | c15cccc8c1.N18CC7CC1=O.c16nc[nH]n1.C47=O.CO5.N46 |
CCOC(=O)CN(C)C(=O)CSc1ccccc1F | 574761 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17ccccc1F.C2(=O)C5.C3(=O)C6.N35C.CC4.O24.S67 |
O=C(Cc1ccccc1)NCCc1nnc2ccccn12 | 536566 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c15nnc2ccccn12.c16ccccc1.O=C3C6.C4C5.N34 |
Cc1cc(C(=O)N2CCCC2c2cccnc2)c2ccc(F)cc2n1 | 1239523 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch2] | Cc1cc4c2ccc(F)cc2n1.N13CCCC15.c15cccnc1.C34=O |
O=C(Nc1noc2ccccc12)c1cccc(F)c1 | 176946 | [O][=C][Branch1][#C][N][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14noc2ccccc12.c15cccc(F)c1.O=C35.N34 |
Cn1c(C2CC2)nc2cc(-c3cc(N)on3)ccc21 | 1248719 | [C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][Branch1][O][C][C][=C][Branch1][C][N][O][N][=Ring1][=Branch1][=C][C][=C][Ring1][N][Ring2][Ring1][C] | Cn1c4nc2cc5ccc21.c15cc(N)on1.C14CC1 |
CCc1ccc(C(=O)NC2CC3C(=O)NC(C(C)C)C(=O)N3C2)cc1 | 271599 | [C][C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][O][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | C15CC2C(=O)NC7C(=O)N2C1.c18ccc6cc1.C46=O.C7(C)C.CC8.N45 |
O=C(CNC(=O)c1cc2n(n1)CCCO2)NCc1ccc(F)cc1 | 1714216 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17cc2n(n1)CCCO2.c18ccc(F)cc1.O=C3C5.C47=O.N45.N36.C68 |
CC(C)(CNC(=O)C1COc2ccccc21)c1ccncc1 | 1414381 | [C][C][Branch1][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | C3(=O)C1COc2ccccc21.c15ccncc1.CC5(C)C4.N34 |
CCNC(=O)C1CCCN(S(=O)(=O)N(C)C)C1 | 413283 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][N] | C14CCCN(S(=O)(=O)N(C)C)C1.C24=O.CC3.N23 |
Nc1cccc(-c2nnc(N3CCc4ccccc43)o2)c1 | 326028 | [N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][Ring1][=C][=C][Ring2][Ring1][Ring2] | N15CCc2ccccc21.Nc1cccc6c1.c16nnc5o1 |
CCCn1nnc(NC(=O)COc2cc(C)cc(C)c2)n1 | 36711 | [C][C][C][N][N][=N][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][C] | c15cc(C)cc(C)c1.n17nnc6n1.C3(=O)C4.CCC7.N36.O45 |
O=C(NC1CCCNC1=O)c1cc(Br)ccc1F | 698883 | [O][=C][Branch1][O][N][C][C][C][C][N][C][Ring1][=Branch1][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] | c14cc(Br)ccc1F.C13CCCNC1=O.O=C24.N23 |
COc1ccc(N)c(C(=O)N(CCO)C2CC2)c1 | 495675 | [C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][S][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1][=C][Ring1][S] | c14ccc(N)c7c1.C37=O.N356.C5CO.C16CC1.CO4 |
Cc1oc(-c2ccccc2)nc1CC(=O)Nc1nc(C(C)C)nn1C | 957133 | [C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Ring1][Branch2][C] | Cc1oc7nc15.c14nc6nn1C.c17ccccc1.C5C3=O.C6(C)C.N34 |
Cc1cncc(C(=O)N2CCC3C2CCC(=O)N3CC2CC2)c1 | 1510408 | [C][C][=C][N][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=Branch1] | N14CCC2C1CCC(=O)N26.Cc1cncc5c1.C45=O.C17CC1.C67 |
CCn1cnnc1C1CCN(C(=O)COC2CCCC2)CC1 | 930184 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C] | C17CCN3CC1.n16cnnc17.C15CCCC1.C3(=O)C4.CC6.O45 |
CN(C)c1ccccc1NC(=O)Cn1c(=O)[nH]c2ccccc21 | 1170031 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n16c(=O)[nH]c2ccccc21.c14ccccc15.C3(=O)C6.CN4C.N35 |
O=C(CCc1ncc(-c2ccccc2)o1)N1CCOCC1C1CC1 | 1370419 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | N13CCOCC15.c14ncc6o1.c16ccccc1.O=C3CC4.C15CC1 |
CCOC(=O)c1cccc2cnn(Cc3ccccc3)c12 | 1101098 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=Ring1][N] | c16cccc2cnn7c12.c18ccccc1.C46=O.CC5.O45.C78 |
COC(=O)c1ccc(N)c(Oc2ccc3c(c2)OCO3)c1 | 788874 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring1][P] | c16ccc2c(c1)OCO2.c17ccc(N)c5c1.C47=O.CO4.O56 |
O=C1NC2(CCCN(C(=O)c3cccnc3)C2)Nc2ccccc21 | 1873250 | [O][=C][N][C][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | O=C1NC2(CCCN4C2)Nc2ccccc21.c15cccnc1.C45=O |
Cc1cccc(C(=O)N2Cc3nccn3CC(Cn3cncn3)C2)n1 | 1510805 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][S][=N][Ring2][Ring1][Branch2] | N14Cc2nccn2CC7C1.Cc1cccc5n1.n16cncn1.C45=O.C67 |
O=C1CCCN1Cc1ccccc1CNC(=O)N1CCCC1 | 1069353 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c16ccccc17.O=C1CCCN15.N13CCCC1.C23=O.C56.C47.N24 |
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