SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC1CCCN(c2ccc(-c3nc(C4CC4)no3)cn2)C1 | 512957 | [C][O][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][=N][Ring1][=C][C][Ring2][Ring1][Ring2] | C15CCCN6C1.c16ccc8cn1.c18nc7no1.C17CC1.CO5 |
Nc1ccccc1CC(=O)N1CCN(C(=O)c2ccco2)CC1 | 1620744 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | Nc1ccccc16.N13CCN4CC1.c15ccco1.C6C3=O.C45=O |
Cc1csc(NC(=O)Cn2cnc(C(C)C)cc2=O)n1 | 480733 | [C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Ring1][=Branch2][=O][=N][Ring2][Ring1][Ring1] | n15cnc6cc1=O.Cc1csc4n1.C3(=O)C5.C6(C)C.N34 |
Cc1ccc(C)c(S(=O)(=O)N2CC(C)NC(=O)c3ccccc32)c1 | 1469264 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][Ring2][Ring1][#Branch1] | N14CC(C)NC(=O)c2ccccc21.Cc1ccc(C)c(S4(=O)=O)c1 |
CC(C)C(C)NC(=O)NCCCNC(=O)c1ccc(F)cc1 | 1201347 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccc(F)cc1.CC(C)C5C.C6CC7.C23=O.C48=O.N25.N36.N47 |
COC(=O)C1CC(NC(=O)C2C=c3sccc3=N2)CN1C | 883418 | [C][O][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=C][C][Ring1][Branch1][=N][Ring1][Branch2][C][N][Ring1][S][C] | C18C=c2sccc2=N1.C17CC6CN1C.C47=O.C58=O.CO4.N56 |
OCCN1CCN(c2nc3ccccc3n3ccnc23)CC1 | 381993 | [O][C][C][N][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] | c15nc2ccccc2n2ccnc12.N14CCN5CC1.OCC4 |
Cc1cccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c1C | 1934292 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][Branch1][#C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][=N][NH1][Ring1][=N][=C][Ring2][Ring1][=Branch1][C] | Cc1cccc5c1C.c17c(C)nn(C)c1C.c16cc7n[nH]1.C46=O.N45 |
COC(=O)c1ccc(CSc2nc(N)c(C#N)cc2C#N)cc1 | 1041097 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][S][C][=N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][C][#N][C][=C][Ring2][Ring1][Ring1] | c17nc(N)c(C#N)cc1C#N.c15ccc6cc1.C35=O.CO3.C46.S47 |
NC(=O)c1ccc(N2CCCC2)c(NC(=O)COc2ccccc2)c1 | 200774 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c18ccc6c7c1.c15ccccc1.N16CCCC1.C3(=O)C4.NC8=O.N37.O45 |
CCOC1CCN(C(=O)c2nn(CC)c(=O)c3ccccc23)CC1 | 984025 | [C][C][O][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=N][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | c17nn8c(=O)c2ccccc12.C16CCN4CC1.C47=O.CC5.O56.C8C |
Nc1cc(O)c(NC(=O)c2ccco2)cc1Cl | 24978 | [N][C][=C][C][Branch1][C][O][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][#C][Cl] | Nc1cc(O)c4cc1Cl.c15ccco1.C35=O.N34 |
CS(=O)(=O)c1ccc(NC(=O)C2CCCC2)cc1 | 132923 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | CS(=O)(=O)c1ccc4cc1.C15CCCC1.C35=O.N34 |
O=C(Cc1noc2ccccc12)N1CCN(CCn2cccn2)CC1 | 837109 | [O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][=N] | c16noc2ccccc12.N13CCN4CC1.n15cccn1.O=C3C6.C4C5 |
CN(C)C(=O)CN(CC(F)(F)F)C(=O)c1ccc2c(c1)N(C)CC2 | 1547176 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][Ring1][#Branch1] | c17ccc2c(c1)N(C)CC2.C6C(F)(F)F.C3(=O)C5.CN3C.N456.C47=O |
COCc1ccc(C(=O)Nc2ccc(CN3CCOC3=O)cc2)cc1 | 763609 | [C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c19ccc7cc1.c16ccc%10cc1.N18CCOC1=O.C47=O.CO5.C59.N46.C8%10 |
COc1ccc(C)cc1C(C)NC(=O)CCc1nc2ccccc2[nH]1 | 215959 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.c14ccc(C)cc17.C3(=O)CC6.C57C.CO4.N35 |
COCCn1cc(Nc2nc3ccccc3o2)cn1 | 649509 | [C][O][C][C][N][C][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=N][Ring1][#C] | c15nc2ccccc2o1.n17cc6cn1.C4C7.CO4.N56 |
CCc1n[nH]c(C2CN(C(=O)Cn3ncc4ccccc43)CCO2)n1 | 1725475 | [C][C][C][=N][NH1][C][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][O][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | n16ncc2ccccc21.C18CN5CCO1.c17n[nH]c8n1.C5(=O)C6.CC7 |
COc1ccc(OCC(O)CNc2ccccc2F)cc1 | 426739 | [C][O][C][=C][C][=C][Branch2][Ring1][C][O][C][C][Branch1][C][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring1] | c14ccc5cc1.c17ccccc1F.C3C(O)C6.CO4.O35.N67 |
COc1ccc(CNC(=O)CCc2ncc(-c3ccccc3)o2)cc1 | 212796 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c15ccc8cc1.c17ncc9o1.c19ccccc1.C4(=O)CC7.CO5.C68.N46 |
O=C(Nc1cc(F)c(F)cc1F)c1ccc(-n2ccnn2)cc1 | 1348840 | [O][=C][Branch1][P][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c14cc(F)c(F)cc1F.c15ccc6cc1.n16ccnn1.O=C35.N34 |
CCCOc1ccc(NC(=O)N2CCCC2)c(C)c1 | 1657522 | [C][C][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#C] | c16ccc7c(C)c1.N14CCCC1.CCC5.C34=O.O56.N37 |
CC(=O)Nc1cc(Br)cnc1OCC(F)(F)F | 1079342 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F] | c15cc(Br)cnc14.C3C(F)(F)F.CC2=O.N25.O34 |
CN(CC1CC1)C(=O)Nc1ccc(Br)cc1F | 629801 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c15ccc(Br)cc1F.CN24.C16CC1.C23=O.C46.N35 |
O=C(c1cc[nH]n1)N1CCn2cccc2C1c1ccccc1 | 1209352 | [O][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCn2cccc2C1c1ccccc1.c14cc[nH]n1.O=C34 |
Cc1nc2ncnn2c(C)c1CC(=O)NCc1ccc(C)n1C | 377602 | [C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C] | Cc1nc2ncnn2c(C)c16.c15ccc(C)n1C.C6C3=O.N34.C45 |
Cc1cccc2nc(CS(=O)(=O)c3ccccc3)cc(=O)n12 | 587334 | [C][C][=C][C][=C][C][=N][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][Ring1][P] | Cc1cccc2nc4cc(=O)n12.C4S(=O)(=O)c1ccccc1 |
COc1cccc(NC(=O)c2nn(C)c3ccccc3c2=O)c1 | 1644925 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][Branch1] | c17nn(C)c2ccccc2c1=O.c15cccc6c1.C47=O.CO5.N46 |
COC(=O)CN(C(=O)c1c[nH]c2cccc(F)c12)C1CCOCC1 | 1319670 | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C][O][C][C][Ring1][=Branch1] | c17c[nH]c2cccc(F)c12.C16CCOCC1.C3(=O)C5.N456.C47=O.CO3 |
NC(=O)Cc1ccc(NS(=O)(=O)c2ccccc2F)cc1 | 259539 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P] | S3(=O)(=O)c1ccccc1F.c15ccc4cc1.NC(=O)C5.N34 |
CC(NCc1ccccc1Cn1cccn1)C(=O)N1CCOCC1 | 937633 | [C][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c16ccccc17.N12CCOCC1.CC3C2=O.n15cccn1.N34.C46.C57 |
O=C(Nc1nncs1)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O | 547571 | [O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][NH1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][Ring1][=C][=O] | c15c[nH]c2cc6ccc2c1=O.c14nncs1.C6(F)(F)F.O=C35.N34 |
Cc1nnc(Cn2ncc(N(C)CCc3ccccc3)cc2=O)s1 | 1008118 | [C][C][=N][N][=C][Branch2][Ring1][O][C][N][N][=C][C][Branch1][#C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][S][=O][S][Ring2][Ring1][#Branch1] | n16ncc5cc1=O.Cc1nnc7s1.c18ccccc1.N45C.C4C8.C67 |
c1ccc(-c2nnc(CSc3nnc(C4CC4)n3C3CC3)o2)cc1 | 114432 | [C][=C][C][=C][Branch2][Ring1][P][C][=N][N][=C][Branch2][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][C][Ring1][Ring1][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | c18nnc9n17.c1ccc%10cc1.c1%10nnc6o1.C19CC1.C17CC1.C56.S58 |
CN(C)C(=O)c1ccc(CNC(=O)NCCc2cccc(F)c2)cc1 | 643711 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c18ccc9cc1.c1%10cccc(F)c1.CN3C.C38=O.C45=O.C7C%10.C69.N46.N57 |
Cc1nc(C)n(-c2ccccc2NC(=O)N(C)CC2CCOC2)n1 | 1731229 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][O][C][Ring1][Branch1][N][=Ring2][Ring1][#Branch1] | Cc1nc(C)n8n1.c18ccccc16.C17CCOC1.C34=O.N45C.N36.C57 |
CC1Cc2cc(S(N)(=O)=O)ccc2N1Cc1ccc(F)cc1 | 1048050 | [C][C][C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][N][Ring1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CC1Cc2cc(S(N)(=O)=O)ccc2N13.c14ccc(F)cc1.C34 |
CCn1cc(C(=O)N2CCN(C(=O)Cc3c(C)noc3C)CC2)cn1 | 1071478 | [C][C][N][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][S][C][=N][Ring2][Ring1][#Branch1] | N14CCN5CC1.c18c(C)noc1C.n17cc6cn1.C5(=O)C8.C46=O.CC7 |
CNC(=O)CN1CCOC(c2ccc(Cl)c(Cl)c2)C1 | 908233 | [C][N][C][=Branch1][C][=O][C][N][C][C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C] | c15ccc(Cl)c(Cl)c1.N14CCOC5C1.C3(=O)C4.CN3 |
CNc1cc(C2CCN(C(C)=O)CC2)nc(-c2ccncc2)n1 | 299808 | [C][N][C][=C][C][Branch1][S][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c14cc5nc6n1.C15CCN3CC1.c16ccncc1.C3(C)=O.CN4 |
Fc1ccc2c(c1)CN(Cc1c[nH]nc1-c1cccs1)CC2 | 1745076 | [F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][S][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][C] | Fc1ccc2c(c1)CN3CC2.c14c[nH]nc15.c15cccs1.C34 |
Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)nn1 | 721870 | [N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][=N][Ring2][Ring1][Ring2] | Nc1ccc6nn1.N14CCN5CC1.c15ncccn1.C46=O |
COC(=O)C(c1ccccc1Cl)N1CCn2c(nn(C)c2=O)C1 | 1396896 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O] | N14CCn2c(nn(C)c2=O)C1.c15ccccc1Cl.C3(=O)C45.CO3 |
O=C(Nc1ccc2c(c1)CCC2)c1cccnc1N1CCCC1 | 262902 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c15ccc2c(c1)CCC2.c16cccnc14.N14CCCC1.O=C36.N35 |
COCC1CN(Cc2ccsc2)Cc2c1cnn2CC1CC1 | 1752659 | [C][O][C][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][=C][Ring1][N][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1] | C3C1CN4Cc2c1cnn25.c17ccsc1.C16CC1.CO3.C47.C56 |
CCCn1cc(NC(=O)N(C)Cc2cc(-c3ccncc3)no2)nn1 | 1473238 | [C][C][C][N][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][=N][Ring2][Ring1][=Branch1] | n18cc7nn1.c19cc%10no1.c1%10ccncc1.CCC8.C45=O.N56C.N47.C69 |
CCOc1c(Cl)cc(CNC(=O)c2csnn2)cc1OC | 1680603 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][S][O][C] | c15c6cc9cc1Cl.c18csnn1.C38=O.CC4.O45.C79.N37.O6C |
COc1cc(C(C)=O)ccc1OCC(=O)Oc1ccc(C)cc1 | 125901 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14cc7ccc15.c16ccc(C)cc1.C3C2=O.C7(C)=O.CO4.O35.O26 |
Cn1ncc(Br)c1C(=O)NCc1ccncc1 | 23133 | [C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cn1ncc(Br)c14.c15ccncc1.C24=O.N23.C35 |
Cc1ccc(OC(C)C(=O)Nc2cccnc2)c(C)c1 | 22449 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5c(C)c1.c16cccnc1.C4(C)C3=O.O45.N36 |
CC1CCCCC1NC(=O)CCCNC(=O)C(C)(C)C | 1668962 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | CC1CCCCC15.C2(=O)CCC4.C3(=O)C(C)(C)C.N25.N34 |
O=C(NCc1ccc(Cl)cc1)c1c(F)cccc1F | 284412 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c14c(F)cccc1F.c15ccc(Cl)cc1.O=C24.N23.C35 |
CCCC1CN(C(=O)c2cccc(OC(C)C)n2)CCO1 | 1331711 | [C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][C][O][Ring2][Ring1][C] | C17CN3CCO1.c16cccc5n1.CCC7.C36=O.C4(C)C.O45 |
CC(=O)c1nc(Nc2nc3ccccc3o2)ncc1C | 297086 | [C][C][=Branch1][C][=O][C][=N][C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][C][=C][Ring1][S][C] | c15nc2ccccc2o1.c16nc4ncc1C.CC6=O.N45 |
CC12CCC(C(=O)Nc3nccs3)(OC1=O)C2(C)C | 1588051 | [C][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][Branch1][=Branch1][O][C][Ring1][=C][=O][C][Ring1][S][Branch1][C][C][C] | CC12CCC6(OC1=O)C2(C)C.c15nccs1.C46=O.N45 |
O=C(COC(=O)c1cccs1)Nc1ccc2[nH]c(=O)[nH]c2c1 | 1775336 | [O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2[nH]c(=O)[nH]c2c1.c17cccs1.O=C4C5.C37=O.O35.N46 |
CCC(=O)N1c2ccccc2CC1C(=O)NCCCN1CCCC1=O | 281170 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O] | N13c2ccccc2CC16.N17CCCC1=O.CCC3=O.C5CC7.C46=O.N45 |
CC(NC(=O)CCc1cccnc1)c1cc2ccccc2o1 | 1214957 | [C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15cc2ccccc2o1.c16cccnc1.C3(=O)CC6.CC45.N34 |
CC(C)Cn1ncc(C(=O)OCc2ccccn2)c1C1CC1 | 1744475 | [C][C][Branch1][C][C][C][N][N][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][#C][C][C][C][Ring1][Ring1] | n16ncc5c18.c17ccccn1.CC(C)C6.C35=O.C18CC1.O34.C47 |
COc1ccc(S(=O)(=O)Nc2cccn(C)c2=O)c2ccccc12 | 1135057 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | c13ccc(S4(=O)=O)c2ccccc12.c15cccn(C)c1=O.CO3.N45 |
O=C(COC1CCCCC1)NCC1CN2CCCC2CO1 | 1274307 | [O][=C][Branch1][O][C][O][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][N][C][C][C][C][Ring1][Branch1][C][O][Ring1][=Branch2] | C17CN2CCCC2CO1.C15CCCCC1.O=C3C4.O45.N36.C67 |
CCN(Cc1cccc(NCc2nc(C3CC3)no2)c1)C(C)=O | 1222066 | [C][C][N][Branch2][Ring1][N][C][C][=C][C][=C][C][Branch1][P][N][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=C][Ring1][S][C][Branch1][C][C][=O] | c1%10cccc8c1.c19nc%11no1.N456.C1%11CC1.C4(C)=O.CC5.C6%10.N78.C79 |
NC(=O)c1cc(C2CCCN(C(=O)CCc3cscn3)C2)n[nH]1 | 1211750 | [N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=C][S][C][=N][Ring1][Branch1][C][Ring1][#C][=N][NH1][Ring2][Ring1][Ring2] | C17CCCN4C1.c15cc7n[nH]1.C4(=O)CC6.c16cscn1.NC5=O |
COc1ccc(NC(=O)c2cn(-c3ccccc3)cn2)cc1Cl | 1623375 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][O][C][=C][Ring2][Ring1][Ring2][Cl] | c15ccc6cc1Cl.c17cn8cn1.c18ccccc1.C47=O.CO5.N46 |
CC(=O)NCc1ccc(C(=O)N2CCC(C)CC2)cc1 | 435339 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C] | c17ccc6cc1.N14CCC(C)CC1.CC3=O.C46=O.N35.C57 |
CN(Cc1nc2ccccc2s1)C(=O)c1cscn1 | 848008 | [C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1] | c16nc2ccccc2s1.c15cscn1.CN34.C35=O.C46 |
Cc1noc2nc(C3CC3)cc(C(=O)N3CCCC(C)C3)c12 | 1604942 | [C][C][=N][O][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C] | Cc1noc2nc6cc5c12.N14CCCC(C)C1.C16CC1.C45=O |
Cc1sc2ncnc(NCC3CCCOC3)c2c1C | 1816576 | [C][C][S][C][=N][C][=N][C][Branch1][O][N][C][C][C][C][C][O][C][Ring1][=Branch1][=C][Ring1][=C][C][=Ring1][P][C] | Cc1sc2ncnc5c2c1C.C16CCCOC1.N45.C46 |
Brc1ccccc1NCCOCC1CCOCC1 | 740500 | [Br][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][C][C][O][C][C][Ring1][=Branch1] | Brc1ccccc15.C16CCOCC1.C4C2.N45.O23.C36 |
Cc1ccc(C(C)NC(=O)c2cn(Cc3ccccc3)nn2)cc1F | 1306814 | [C][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][C][=C][Ring2][Ring1][#Branch1][F] | Cc1ccc8cc1F.c16cn7nn1.c19ccccc1.C58C.C46=O.N45.C79 |
COC(=O)NC(C)(C)C(=O)Nc1cc(Br)c(=O)n(C)c1 | 1305305 | [C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][=Branch2] | c16cc(Br)c(=O)n(C)c1.C5(C)(C)C4=O.C23=O.CO2.N35.N46 |
CC(=CC(=O)OC1C(=O)OCC1(C)C)c1ccc(F)cc1F | 1276745 | [C][C][=Branch2][Ring1][Branch1][=C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | CC=4c1ccc(F)cc1F.C13C(=O)OCC1(C)C.C=4C2=O.O23 |
CC1CCc2ccccc2N1CC(=O)N1CC(=O)Nc2ccccc21 | 1777838 | [C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | CC1CCc2ccccc2N14.N13CC(=O)Nc2ccccc21.C4C3=O |
CCCS(=O)(=O)NCc1cccc(NC(=O)C2CC2)c1 | 666605 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N] | c18cccc6c1.CCCS5(=O)=O.C37=O.C17CC1.N45.C48.N36 |
CCOC(=O)c1[nH]cc(-c2ccc(OC)c(OC)c2)c1N | 1084331 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=Ring1][#C][N] | c18ccc5c6c1.c17[nH]cc8c1N.C37=O.CC4.O34.O5C.O6C |
Cc1ccc(Cl)cc1NC(=O)CCNC(=O)c1ccsc1 | 1787197 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | Cc1ccc(Cl)cc15.C2(=O)CC4.c16ccsc1.C36=O.N25.N34 |
Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)N(C)CCO2 | 141622 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][O][Ring1][Branch2] | S3(=O)(=O)c1ccc2c(c1)N(C)CCO2.Cc1ccccc14.N34 |
O=C(Cc1csc(-c2ncccn2)n1)NCCCC1CCCCC1 | 1667847 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1] | c15csc7n1.c17ncccn1.C16CCCCC1.O=C3C5.C4CC6.N34 |
CC(Sc1nc(-c2cccs2)n[nH]1)C(=O)NCc1ccccc1 | 181181 | [C][C][Branch2][Ring1][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nc8n[nH]1.c16ccccc1.CC5C3=O.c18cccs1.S57.N34.C46 |
COc1ccc(CN(CC2CC2)C(C)=O)cc1OS(C)(=O)=O | 1520248 | [C][O][C][=C][C][=C][Branch1][S][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][=O][C][=C][Ring1][#C][O][S][Branch1][C][C][=Branch1][C][=O][=O] | c14ccc9cc15.O5S(C)(=O)=O.N367.C18CC1.C3(C)=O.CO4.C69.C78 |
CNC(=O)NCC(=O)Nc1cccc(-n2nc(C)cc2C)c1 | 1336140 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c17cccc8c1.n18nc(C)cc1C.C6C5=O.C34=O.CN3.N46.N57 |
Cc1ccsc1CN(C(=O)c1ccc(=O)n(C)c1)C(C)C | 1478511 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][Branch1][C][C][C] | c15ccc(=O)n(C)c1.Cc1ccsc16.N234.C25=O.C4(C)C.C36 |
CCNc1c(F)cccc1C(=O)N(C)C(C)C(C)C | 745894 | [C][C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][C][C] | c15c6cccc1F.C4(C)C(C)C.C26=O.N24C.CC3.N35 |
Cn1cc(C(=O)Nc2ccc3ccccc3n2)cn1 | 664236 | [C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=N][Ring2][Ring1][C] | c15ccc2ccccc2n1.Cn1cc6cn1.C46=O.N45 |
CCCc1noc(-c2cc(S(=O)(=O)N(C)C)ccc2OC)n1 | 463518 | [C][C][C][C][=N][O][C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][O][C][=N][Ring2][Ring1][Ring1] | c16cc(S4(=O)=O)ccc13.c15noc6n1.CCC5.N4(C)C.O3C |
Cc1c(C(=O)NCC(=O)NC(C)(C)C)oc2c(Cl)cccc12 | 296376 | [C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][#Branch1] | Cc1c7oc2c(Cl)cccc12.C5C4=O.C6(C)(C)C.C37=O.N35.N46 |
CC(C)C(=O)Nc1ccc(CC(=O)NC2CC2)cc1 | 258031 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] | c15ccc7cc1.CC(C)C3=O.C7C4=O.C16CC1.N35.N46 |
O=C1CN(C(=O)CNC(c2ccc(Cl)cc2)C2CC2)CCN1 | 988678 | [O][=C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][C][N][Ring2][Ring1][Branch1] | O=C1CN3CCN1.c17ccc(Cl)cc1.C3(=O)C4.C567.C16CC1.N45 |
CCn1cc(C#N)c(=O)n(CC(=O)c2ccc3c(c2)CCCC3)c1=O | 209658 | [C][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O] | n15cc(C#N)c(=O)n6c1=O.c14ccc2c(c1)CCCC2.C6C4=O.CC5 |
CC(C)C(=O)NCCNC(=O)NCc1ccncc1 | 609836 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c18ccncc1.CC(C)C2=O.C5C6.C34=O.N25.N36.N47.C78 |
COC(=O)Cc1csc(NC(=O)c2cc(Cl)ccc2OC)n1 | 825968 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=N][Ring1][P] | c17cc(Cl)ccc15.c18csc6n1.C3(=O)C8.C47=O.CO3.N46.O5C |
O=C(NCC1COCc2nc3ccccc3n21)c1cncnc1 | 1501513 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][Ring1][=N][C][=C][N][=C][N][=C][Ring1][=Branch1] | C5C1COCc2nc3ccccc3n21.c16cncnc1.O=C46.N45 |
CC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccncc1 | 1921895 | [C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | CC1CN3CCN15.c16ccncc1.C4(C)(C)C.C23=O.O24.C56 |
CC(C)CC(=O)N1CCCC(c2cnc(Nc3ccccn3)cn2)C1 | 1698635 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring2][C][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][Ring1][=N][C][Ring2][Ring1][Ring1] | N14CCCC7C1.c17cnc5cn1.CC(C)CC4=O.c16ccccn1.N56 |
Cc1nn(C)c(C)c1C(C)NC(=O)CN(C)S(C)(=O)=O | 692593 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1nn(C)c(C)c16.C2(=O)C4.S5(C)(=O)=O.C36C.N45C.N23 |
COc1cc(CNC(=O)c2ccccn2)ccc1OC1CCCC1 | 646625 | [C][O][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][S][O][C][C][C][C][C][Ring1][Branch1] | c15cc9ccc16.c18ccccn1.C14CCCC1.C38=O.CO5.C79.N37.O46 |
CSc1nc(NCC(C)O)c(C#N)c(-c2ccccc2)n1 | 315247 | [C][S][C][=N][C][Branch1][Branch2][N][C][C][Branch1][C][C][O][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c15nc4c(C#N)c6n1.c16ccccc1.C3C(C)O.CS5.N34 |
Cc1csc(C(C#N)C(=O)c2ccccc2-c2nc(C)no2)n1 | 1541407 | [C][C][=C][S][C][Branch2][Ring1][N][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | c13ccccc15.Cc1csc4n1.C4(C#N)C3=O.c15nc(C)no1 |
C#CCCN1CCN(C(=O)c2sc(-c3cccs3)nc2C)CC1 | 1687176 | [C][#C][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][C][C][Ring2][Ring1][Ring1] | N15CCN4CC1.c16sc7nc1C.c17cccs1.C#CCC5.C46=O |
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