SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(NCc1ccccn1)c1cccc(-c2cccs2)c1 | 1774447 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][O] | c15cccc7c1.c16ccccn1.c17cccs1.O=C35.N34.C46 |
COc1cc(OC)c(OC)cc1CN1CCOC(C)(C)C1 | 1742043 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | c12cc3c4cc16.N15CCOC(C)(C)C1.CO2.O3C.O4C.C56 |
CCCc1noc(C(C)N2CCN(c3nccc(OC)n3)CC2)n1 | 805003 | [C][C][C][C][=N][O][C][Branch2][Ring1][O][C][Branch1][C][C][N][C][C][N][Branch1][=N][C][=N][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][C][Ring1][=C][=N][Ring2][Ring1][Branch1] | N15CCN6CC1.c16nccc4n1.c17noc8n1.CCC7.C58C.O4C |
c1cc(Cn2ccnc2C2CCCC2)c2cc[nH]c2c1 | 977748 | [C][=C][C][Branch1][S][C][N][C][=C][N][=C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c1cc4c2cc[nH]c2c1.n13ccnc15.C15CCCC1.C34 |
Cc1ccc(-c2ccc(C(=O)NCC3CCCO3)c(=O)[nH]2)cc1 | 1699660 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c18ccc6c(=O)[nH]1.Cc1ccc8cc1.C17CCCO1.C46=O.N45.C57 |
Cc1cccc(NC(=O)c2ccccc2F)c1C(=O)N1CCCC1 | 624267 | [C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1cccc5c17.c16ccccc1F.N14CCCC1.C36=O.C47=O.N35 |
COC(=O)NCC(=O)NC(C)COc1ccc(C)cc1 | 687292 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c16ccc(C)cc1.C7C4=O.C8(C)C5.C23=O.CO2.N37.N48.O56 |
COc1ccc(NC(=O)CC2C=CCC2)cc1Cl | 168159 | [C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][C][=C][Ring1][#C][Cl] | c14ccc5cc1Cl.C16C=CCC1.C3(=O)C6.CO4.N35 |
CCOc1ccc(CNC(=O)Nc2cccc(OC)c2)cc1OC | 567829 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c16ccc%11cc18.c1%10cccc7c1.C34=O.CC5.O56.C9%11.N39.N4%10.O7C.O8C |
COC(=O)c1cccc(S(=O)(=O)N(C)CC2CCCC2)c1 | 804194 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1][=C][Ring1][P] | c16cccc(S5(=O)=O)c1.C17CCCC1.C36=O.N45C.CO3.C47 |
COCCOCC(=O)N1CCCc2c(C)ccc(OC)c21 | 918017 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][Ring1][=N] | N13CCCc2c(C)ccc7c21.C6C3=O.C4C5.CO4.O56.O7C |
CCOc1ccccc1-n1nnc(C#N)c1CC(C)C | 839156 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][C][Branch1][C][C][C] | n15nnc(C#N)c14.c13ccccc15.C4C(C)C.CC2.O23 |
Cc1ccc(C(C)NC(=O)Nc2ccc(C(=O)NC(C)C)c(C)c2)o1 | 904139 | [C][C][=C][C][=C][Branch2][Ring2][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][=N][O][Ring2][Ring1][Branch2] | c18ccc9c(C)c1.Cc1ccc%10o1.C6%10C.C34=O.C59=O.C7(C)C.N36.N48.N57 |
O=C(NCCc1ccc2c(c1)OCO2)N(Cc1ccco1)C1CC1 | 1825477 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][Ring1][Ring1] | c19ccc2c(c1)OCO2.c18ccco1.O=C34.C5C9.N467.C17CC1.N35.C68 |
CC(CC(=O)OCC(=O)Nc1ccc(F)cc1)c1ccccc1 | 90983 | [C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(F)cc1.CC6CC2=O.c16ccccc1.C4C3=O.O24.N35 |
COc1cc(C(N)C(F)(F)F)ccc1OCc1ccccc1Cl | 1009349 | [C][O][C][=C][C][Branch1][=N][C][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13cc5ccc14.c16ccccc1Cl.C5(N)C(F)(F)F.CO3.O24.C26 |
COc1ccc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1OC | 964728 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc8cc16.S7(=O)(=O)C1CC1.C19CN7C1.C49=O.CO5.N48.O6C |
Cc1ccc(OC(C)C(=O)NCc2ccccn2)cc1 | 22456 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.c17ccccn1.C4(C)C3=O.O45.N36.C67 |
CN(CC(=O)Nc1ccccc1C#N)S(=O)(=O)c1cccnc1 | 1884015 | [C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | S4(=O)(=O)c1cccnc1.c15ccccc1C#N.C3C2=O.CN34.N25 |
COc1ccc(COC(=O)Cc2c(C)nn(C)c2C)cc1 | 1876402 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1] | c17c(C)nn(C)c1C.c15ccc6cc1.C3(=O)C7.CO5.C46.O34 |
Cc1ccc2c(c1)CCCN2C(=O)C1CCC(=O)N1 | 962385 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | Cc1ccc2c(c1)CCCN23.C14CCC(=O)N1.C34=O |
Cc1cc(C)c(NC(=O)CNc2ccc(C(N)=O)cc2)c(Cl)c1 | 618096 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c5c(Cl)c1.c16ccc7cc1.C3(=O)C4.C7(N)=O.N35.N46 |
CN(Cc1ccccn1)C(=O)c1cnc(-c2ccccc2)s1 | 1236318 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] | c16ccccn1.c15cnc7s1.c17ccccc1.CN34.C35=O.C46 |
Cc1ccc2c(cnn2CCC(=O)Nc2ccc3c(c2)OCCO3)c1 | 540698 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=N][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Branch2] | Cc1ccc2c(cnn26)c1.c15ccc2c(c1)OCCO2.C6CC4=O.N45 |
Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 | 13946 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc6cc1.N14CCN5CC1.c17ccc(C)cc1.C46=O.C57=O |
Cc1oc(C(=O)N(C)Cc2cccc(Cl)c2)cc1S(N)(=O)=O | 1307383 | [C][C][O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=Ring1][P][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1oc5cc1S(N)(=O)=O.c16cccc(Cl)c1.C35=O.N34C.C46 |
COc1ccccc1CN(Cc1ccnn1C)CC1CCCO1 | 1410648 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][O][Ring1][Branch1] | c12ccccc18.c17ccnn1C.C16CCCO1.N345.CO2.C38.C47.C56 |
Cc1c(C(=O)Nc2cc(C(C)C)n[nH]2)cnn1-c1ccc(F)cc1 | 850972 | [C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring1][Branch2][C][=N][N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1c5cnn17.c17ccc(F)cc1.c14cc6n[nH]1.C35=O.C6(C)C.N34 |
CC(NC(=O)Cc1cn2ccsc2n1)c1ccccn1 | 1629309 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16cn2ccsc2n1.c15ccccn1.C3(=O)C6.CC45.N34 |
O=C(CCc1cccs1)N1CCN(C(=O)c2ccccc2)CC1 | 554518 | [O][=C][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | N13CCN4CC1.c15ccccc1.O=C3CC6.c16cccs1.C45=O |
O=C(NCc1nc2ccccc2s1)C1CCCCC1 | 786162 | [O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1] | c16nc2ccccc2s1.C15CCCCC1.O=C35.N34.C46 |
COCCOc1cc(-c2nc(-c3ccccn3)no2)ccn1 | 1469006 | [C][O][C][C][O][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][=C][C][=N][Ring1][P] | c16cc8ccn1.c18nc7no1.c17ccccn1.C4C5.CO4.O56 |
c1ccc2[nH]c(COCc3nc(C4CCOC4)no3)nc2c1 | 1508749 | [C][=C][C][=C][NH1][C][Branch2][Ring1][Ring2][C][O][C][C][=N][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c1ccc2[nH]c7nc2c1.c18nc9no1.C19CCOC1.C57.O56.C68 |
Cc1cc(C(=O)NCC(O)c2ccc(Cl)cc2)c2c(C)noc2n1 | 1016168 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][Branch1][C][C][=N][O][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc5c2c(C)noc2n1.c16ccc(Cl)cc1.C4C6O.C35=O.N34 |
COc1ccc(C)cc1NC(=O)NC1COc2c(cccc2OC)C1 | 1157747 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][N] | C18COc2c6cccc2C1.c15ccc(C)cc17.C34=O.CO5.N37.N48.O6C |
O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1 | 213332 | [O][=C][Branch2][Ring1][=Branch1][C][N][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(Cl)cc1.n14nnc5n1.c13ccccc1.O=C3C4 |
O=C(Cn1ccc(C(F)(F)F)n1)Nc1nnc(C2CC2)s1 | 1800670 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2] | n15ccc6n1.c14nnc7s1.O=C3C5.C6(F)(F)F.C17CC1.N34 |
CCc1c(O)c(=O)ccn1CCOc1ccc(OC)cc1 | 842369 | [C][C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][Ring1][Branch2][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c16c(O)c(=O)ccn15.c13ccc4cc1.C5C2.CC6.O23.O4C |
COC(=O)C1CCc2c([nH]c(=O)n2Cc2nccn2C)C1 | 1109668 | [C][O][C][=Branch1][C][=O][C][C][C][C][=C][Branch2][Ring1][C][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=N][C][=C][N][Ring1][Branch1][C][C][Ring1][P] | C14CCc2c([nH]c(=O)n25)C1.c16nccn1C.C34=O.CO3.C56 |
COc1cccnc1NC(=O)c1cc(C2CC2)n(C(C)(C)C)n1 | 931658 | [C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][N] | c14cccnc15.c16cc8n7n1.C7(C)(C)C.C36=O.C18CC1.CO4.N35 |
CCC(CC)NC(=O)NCc1nc(-c2cccs2)no1 | 1661353 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | c17nc8no1.CCC5CC.c18cccs1.C34=O.N35.N46.C67 |
Cc1occc1C(=O)N(CC(=O)N1CCCCC1)c1ccccc1 | 1210890 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1occc16.N13CCCCC1.c15ccccc1.C4C3=O.C26=O.N245 |
CCc1c(CO)nnn1CCOc1cccc(C)c1 | 841539 | [C][C][C][=C][Branch1][Ring1][C][O][N][=N][N][Ring1][#Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c15c6nnn14.c13cccc(C)c1.C4C2.CC5.C6O.O23 |
CC(NC(=O)NCC1CN2CCCCC2CO1)C(=O)NC(C)(C)C | 1395985 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | C19CN2CCCCC2CO1.CC6C5=O.C8(C)(C)C.C34=O.N36.N47.C79.N58 |
O=C(C1CC=CC1)N1CCN(Cc2cccc(O)c2)CC1 | 1162229 | [O][=C][Branch1][Branch2][C][C][C][=C][C][Ring1][Branch1][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring1][=C] | N13CCN4CC1.c16cccc(O)c1.C15CC=CC1.O=C35.C46 |
COc1ccc(C#CCNC(=O)c2cccc(N(C)C)c2)cc1 | 1521973 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c14ccc(C#CC5)cc1.c17cccc6c1.C37=O.N6(C)C.CO4.N35 |
CNC(=O)C1CCC(NC(=O)c2cnns2)CC1 | 695066 | [C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1][C][C][Ring1][=C] | C17CCC5CC1.c16cnns1.C37=O.C46=O.CN3.N45 |
Cc1cccc2c(=O)n(CCC(=O)N3CCNC(=O)C3)cnc12 | 528568 | [C][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=N][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] | Cc1cccc2c(=O)n5cnc12.N14CCNC(=O)C1.C5CC4=O |
O=C(NCc1ccco1)C1CCN(C(=O)c2ccccc2F)CC1 | 191447 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] | C16CCN4CC1.c17ccccc1F.c18ccco1.O=C36.C47=O.N35.C58 |
CN(Cc1ccc(OC(F)F)cc1)C(=O)NCC(=O)NC(C)(C)C | 744594 | [C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c19ccc5cc1.O5C(F)F.C7C4=O.C8(C)(C)C.CN26.C23=O.C69.N37.N48 |
CC(C)(CNC(=O)Nc1ccc(Cl)cc1)N1CCOCC1 | 298419 | [C][C][Branch1][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c16ccc(Cl)cc1.N14CCOCC1.CC4(C)C5.C23=O.N25.N36 |
Cc1cccc(NCC(=O)c2ccc3c(c2)OCCO3)c1 | 121886 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c16ccc2c(c1)OCCO2.Cc1cccc5c1.C4C6=O.N45 |
Cc1cc(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)c(C)s1 | 1318324 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][=C][Branch1][C][C][S][Ring2][Ring1][Ring2] | c14ccc(C)c(S(C)(=O)=O)c1.Cc1cc5c(C)s1.C35=O.N34 |
CC(C)(C)C(=O)NCCCC(=O)N1CCOCC1 | 759965 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | CC(C)(C)C2=O.C4CCC3=O.N13CCOCC1.N24 |
CC(=O)N1CCN(C(=O)C2(NC(=O)OC(C)(C)C)CCCC2)CC1 | 893209 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][=N][C][C][Ring2][Ring1][Branch1] | N14CCN5CC1.C189CCCC1.C7(C)(C)C.CC4=O.C59=O.C36=O.N68.O37 |
COc1ccc(-c2csc(CCN3CCCC3=O)n2)cc1 | 410921 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][S][C][Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c14ccc7cc1.c17csc6n1.N15CCCC1=O.C6C5.CO4 |
CC(C)CC1COCCN1C(=O)CNC(=O)c1ccsc1 | 1048292 | [C][C][Branch1][C][C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | C16COCCN12.c15ccsc1.CC(C)C6.C2(=O)C4.C35=O.N34 |
COC(=O)c1c(CC(=O)N2CCCCC2C)[nH]c(C(C)=O)c1C | 172331 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][NH1][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][C][C] | c16c7[nH]c5c1C.N14CCCCC1C.C7C4=O.C36=O.C5(C)=O.CO3 |
CC(C)n1cnnc1C1CCCN(c2cccc(C#N)n2)C1 | 1481181 | [C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Ring1][=C] | c13cccc(C#N)n1.C15CCCN3C1.n14cnnc15.CC4C |
COc1ccccc1-c1noc(CSc2nc(C)c(C)c(=O)[nH]2)n1 | 877467 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch2][Ring1][Ring2][C][S][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][Ring1][=Branch2][=N][Ring1][S] | c16nc(C)c(C)c(=O)[nH]1.c13ccccc17.c17noc5n1.CO3.C45.S46 |
Cc1ccccc1CNC(=O)N1CCc2c(nc(N(C)C)[nH]c2=O)C1 | 1007133 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][#C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][NH1][C][Ring1][=Branch2][=O][C][Ring1][=C] | N14CCc2c(nc6[nH]c2=O)C1.Cc1ccccc17.C34=O.N6(C)C.C57.N35 |
Cn1cc(N2CCC(N3CCc4ccc(Cl)cc4C3)C2=O)cn1 | 1393590 | [C][N][C][=C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O][C][Ring1][S][=O][C][=N][Ring2][Ring1][=Branch1] | N15CCc2ccc(Cl)cc2C1.N16CCC5C1=O.Cn1cc6cn1 |
CCCC(=O)Nc1cccc(NC(=O)NC(C)(CO)C2CC2)c1C | 1277228 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1][=C][Ring1][P][C] | c17cccc8c1C.CCCC3=O.C69(C)CO.C45=O.C19CC1.N37.N48.N56 |
O=C(Nc1cccc(C(=O)N2CCCC2)c1)N1CCCC(CO)C1 | 1109500 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][N][C][C][C][C][Branch1][Ring1][C][O][C][Ring1][Branch2] | c16cccc7c1.N14CCCC8C1.N15CCCC1.O=C34.C57=O.N36.C8O |
COC(=O)C(NC(=O)Cn1nc(C)cc1C)C(C)C | 459621 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C] | C2(=O)C4C(C)C.n15nc(C)cc1C.C3(=O)C5.CO2.N34 |
N#Cc1cccc(CNC(=O)NCCOCC(F)(F)F)c1 | 1166368 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Ring1] | N#Cc1cccc8c1.C5C(F)(F)F.C23=O.C7C4.C68.N26.N37.O45 |
CN(C)S(=O)(=O)N1CCCC1c1ccccn1 | 1660159 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | CN(C)S(=O)(=O)N1CCCC12.c12ccccn1 |
Cc1cc(NC(=O)c2ccc(Cn3cccn3)cc2)no1 | 202940 | [C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N][=N][O][Ring2][Ring1][Ring2] | c16ccc8cc1.Cc1cc5no1.n17cccn1.C46=O.N45.C78 |
Cc1ccc(S(=O)(=O)N2CC(O)CC2C(C)(C)O)cc1 | 1817652 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S3(=O)=O)cc1.N13CC(O)CC14.C4(C)(C)O |
CCOc1ccc(CNC(=O)Nc2c(C)noc2CC)cc1OC | 1907411 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][=C][Ring2][Ring1][Ring1][O][C] | c16ccc%11cc17.c19c(C)noc1%10.C34=O.CC5.O56.C8%11.N38.N49.C%10C.O7C |
CC1CCCN(C(=O)c2ccc(Cn3cncn3)cc2)C1 | 214113 | [C][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][Ring2][Ring1][Ring2] | CC1CCCN4C1.c15ccc7cc1.n16cncn1.C45=O.C67 |
Cc1ccc(-n2nnc(C(=O)NC3C4CCOC4C3(C)C)c2C)cc1 | 1183661 | [C][C][=C][C][=C][Branch2][Ring1][S][N][N][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C][=C][Ring1][P][C][C][=C][Ring2][Ring1][Branch2] | C16C2CCOC2C1(C)C.Cc1ccc8cc1.n18nnc7c1C.C57=O.N56 |
COCCn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O | 1819076 | [C][O][C][C][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][O][Ring1][#C][C][Ring2][Ring1][Ring1][=O] | n16ccc2c(cnc3c7cnn32)c1=O.c17ccccc1.C5C6.CO5 |
CCOCC(=O)N1CCC(C(=O)Nc2cc(C)ccn2)CC1 | 817101 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][C][C][Ring1][S] | N13CCC8CC1.c17cc(C)ccn1.C6C3=O.C48=O.CC5.O56.N47 |
CC(C)NC(=O)COC(=O)c1ccn(-c2c(F)cccc2F)n1 | 1192501 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][=Ring1][=N] | c18c(F)cccc1F.c17ccn8n1.C4(=O)C5.CC6C.C37=O.N46.O35 |
CCS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 | 760766 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | CCS(=O)(=O)c1ccc(S3(=O)=O)cc1.c14ccccc1.N34 |
CC1COCCN1CC(=O)N(CCC(N)=O)c1ccc(F)cc1 | 1804858 | [C][C][C][O][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC1COCCN13.c15ccc(F)cc1.C4CC(N)=O.C3C2=O.N245 |
Nc1cc2ccccc2c(=O)n1CCC1CCCC1 | 1639236 | [N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][C][C][C][Ring1][Branch1] | Nc1cc2ccccc2c(=O)n13.C14CCCC1.C3C4 |
CCN(CC)C(=O)Cc1noc2c(Cl)cc(N)cc12 | 1138604 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=N][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][N][C][=C][Ring1][O][Ring1][Branch2] | c16noc2c(Cl)cc(N)cc12.C3(=O)C6.N345.CC4.C5C |
COc1cc(OC)c(OC)cc1CNCC(F)(F)F | 305688 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][N][C][C][Branch1][C][F][Branch1][C][F][F] | c12cc3c4cc17.C6C(F)(F)F.CO2.O3C.O4C.C57.N56 |
CC(=O)Nc1nc2c(s1)CN(C(=O)c1cc(C)cs1)CC2 | 1711907 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][Ring1][#C] | c15nc2c(s1)CN4CC2.c16cc(C)cs1.CC3=O.C46=O.N35 |
O=C(CC1CCCCC1)NCCc1ccc(O)cc1 | 501281 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c15ccc(O)cc1.C14CCCCC1.O=C2C4.C3C5.N23 |
CNC(=O)c1cccc(NCC(=O)Nc2cccc(C(N)=O)c2)c1 | 897835 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c18cccc6c1.c17cccc9c1.C5C4=O.C38=O.C9(N)=O.CN3.N56.N47 |
CCc1nnc(NC(=O)c2ccc(C)cc2C)s1 | 1777607 | [C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][S][Ring1][S] | c15ccc(C)cc1C.c16nnc4s1.C35=O.CC6.N34 |
CCOCc1ccccc1CNC(=O)Cc1ccc(F)cc1F | 1903402 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c18ccc(F)cc1F.c16ccccc17.C2(=O)C8.CC3.O34.C46.C57.N25 |
Cc1ccc(-c2nnn(CC(=O)Nc3ccc(F)c(C#N)c3)n2)cc1 | 1127787 | [C][C][=C][C][=C][Branch2][Ring1][P][C][N][=N][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][N][=Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | c15ccc(F)c(C#N)c1.Cc1ccc7cc1.c17nnn6n1.C6C4=O.N45 |
C#CCOC(=O)c1ccc(F)cc1Br | 831068 | [C][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] | c14ccc(F)cc1Br.C#CC3.C24=O.O23 |
CN(Cc1ccccn1)C(=O)NCc1ccc(Cl)cc1Cl | 784825 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c17ccc(Cl)cc1Cl.c16ccccn1.CN24.C23=O.C46.N35.C57 |
NS(=O)(=O)c1ccc(NC(=O)N(Cc2ccncc2)C2CC2)cc1 | 287393 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring2] | NS(=O)(=O)c1ccc6cc1.c18ccncc1.C34=O.N457.C17CC1.N36.C58 |
O=C(NCCCNC(=O)c1cccc(O)c1)Nc1ccc(F)cc1 | 1850421 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18cccc(O)c1.c17ccc(F)cc1.C5CC6.O=C23.C48=O.N25.N46.N37 |
CCC(NC(=O)c1cccc(OC(C)C)c1)c1ccccc1 | 478125 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccc4c1.c17ccccc1.CCC57.C26=O.C3(C)C.N25.O34 |
CN(C(=O)C1CC1)c1nnc(-c2ccc(F)cc2)s1 | 1589476 | [C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][N] | c16ccc(F)cc1.c14nnc6s1.CN34.C35=O.C15CC1 |
CC(C)CNS(=O)(=O)c1cnn(-c2ccccc2)c1 | 677707 | [C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | S4(=O)(=O)c1cnn5c1.c15ccccc1.CC(C)C3.N34 |
C=CCNC(=O)Nc1ccc(C(=O)NC)c(Cl)c1 | 1657514 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][Cl][=C][Ring1][O] | c16ccc7c(Cl)c1.C=CC5.C23=O.C47=O.N25.N36.N4C |
CN(CC1CCCO1)C(=O)c1c[nH]c2cccc(F)c12 | 1390641 | [C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1] | c15c[nH]c2cccc(F)c12.C16CCCO1.CN34.C35=O.C46 |
CCOc1ccc(C)cc1S(=O)(=O)N1CCCCC1 | 34555 | [C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c13ccc(C)cc1S4(=O)=O.N14CCCCC1.CC2.O23 |
CC(C)(C)OC(=O)N1CCN(Cc2ccncc2)C(=O)C1 | 1916385 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=C] | N14CCN6C(=O)C1.c17ccncc1.CC5(C)C.C34=O.O35.C67 |
Cc1csc(COc2ccc3c(C(F)(F)F)cc(=O)oc3c2)n1 | 1312464 | [C][C][=C][S][C][Branch2][Ring1][=C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][C][=O][O][C][Ring1][O][=C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | c15ccc2c7cc(=O)oc2c1.Cc1csc6n1.C7(F)(F)F.C46.O45 |
Cc1csc(CNC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)n1 | 650898 | [C][C][=C][S][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][=N][=N][Ring2][Ring1][=Branch1] | c16nc(C)n8n1.c18ccc(F)cc1.Cc1csc7n1.C46=O.C57.N45 |
CC(C)CNC(=O)N1CCN(c2ncccc2Cl)CC1 | 699920 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N] | N14CCN6CC1.c16ncccc1Cl.CC(C)C5.C34=O.N35 |
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