ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
40041 | CC1CC(C)CN(C(=O)c2cccc(Br)c2)C1 | [C][C][C][C][Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][S] | CC1CC(C)CN3C1.c14cccc(Br)c1.C34=O |
40042 | CCCN(CCC)C(=O)c1cccc(Br)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cccc(Br)c1.CCC3.N234.C4CC.C25=O |
40043 | COc1ccc(C(=O)Nc2cccc(C)n2)c(OC)c1 | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c14ccc7c5c1.c16cccc(C)n1.C37=O.CO4.N36.O5C |
40044 | COc1cc(OC)cc(C(=O)N2CCC(C)CC2)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][P] | c14cc5cc6c1.N13CCC(C)CC1.C36=O.CO4.O5C |
40045 | O=C1NC(c2ccc(OCC3COCCO3)cc2)Oc2ccccc21 | [O][=C][N][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][O][C][C][C][O][C][C][O][Ring1][=Branch1][C][=C][Ring1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | O=C1NC7Oc2ccccc21.c17ccc5cc1.C16COCCO1.O45.C46 |
40046 | O=C(NC1CCCCNC1=O)c1ccc(Cl)cc1 | [O][=C][Branch1][N][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C13CCCCNC1=O.c14ccc(Cl)cc1.O=C24.N23 |
40047 | COc1cc(F)ccc1S(=O)(=O)n1c(C)nc2ccccc21 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | c13cc(F)ccc1S(=O)(=O)n1c(C)nc2ccccc21.CO3 |
40048 | COc1cc(F)ccc1S(=O)(=O)NCc1cccnc1 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c12cc(F)ccc1S4(=O)=O.c15cccnc1.CO2.N34.C35 |
40049 | COc1cc(F)ccc1S(=O)(=O)n1cnc2cc(C)c(C)cc21 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring1][O] | c13cc(F)ccc1S(=O)(=O)n1cnc2cc(C)c(C)cc21.CO3 |
40050 | CCOc1ccc(Cl)cc1S(=O)(=O)NCc1ccccn1 | [C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13ccc(Cl)cc1S5(=O)=O.c16ccccn1.CC2.O23.N45.C46 |
40052 | O=C(NC(Oc1ccccc1)C(Cl)(Cl)Cl)c1ccccn1 | [O][=C][Branch2][Ring1][=Branch1][N][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][C][=C][C][=N][Ring1][=Branch1] | C35C(Cl)(Cl)Cl.c14ccccc1.c16ccccn1.O=C26.N25.O34 |
40053 | O=C(Nc1cccc(O)c1)c1cccc(S(=O)(=O)N2CCCC2)c1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C] | c16cccc(S4(=O)=O)c1.c15cccc(O)c1.N14CCCC1.O=C36.N35 |
40054 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccoc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][C][=C][O][C][=Ring1][Branch1] | C2(=O)C1=C(C)NC(=O)NC14.c14ccoc1.CC3.O23 |
40056 | CC(=O)Nc1ccc2sc3ccc(NC(C)=O)cc3c2c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][S][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Ring1][=N][=C][Ring1][P] | c16ccc2sc3ccc7cc3c2c1.CC4=O.C5(C)=O.N46.N57 |
40057 | CCn1ncc2c(Nc3ccc(OC)cc3)ncnc21 | [C][C][N][N][=C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][N][=C][Ring1][#C][Ring2][Ring1][C] | n17ncc2c5ncnc21.c16ccc4cc1.CC7.N56.O4C |
40059 | CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c17nc(C)cc(C)n1.c15ccc6cc1.C6(=O)C4.CC3=O.N35.S47 |
40060 | CC(=O)Oc1ccc(C(=O)Nc2cc(C)ccn2)cc1 | [C][C][=Branch1][C][=O][O][C][=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] | c15ccc7cc1.c16cc(C)ccn1.CC3=O.C47=O.O35.N46 |
40061 | CC(=O)Oc1ccc(C(=O)n2nnc3ccccc32)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][P] | C6(=O)n1nnc2ccccc21.c15ccc6cc1.CC4=O.O45 |
40062 | CC(=O)Nc1ccc(C(=O)N2CCC(C)CC2)cc1 | [C][C][=Branch1][C][=O][N][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] | c15ccc6cc1.N14CCC(C)CC1.CC3=O.C46=O.N35 |
40064 | CC(=O)Nc1ccc(C(=O)N2CC(C)OC(C)C2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][S] | N14CC(C)OC(C)C1.c15ccc6cc1.CC3=O.C46=O.N35 |
40065 | O=C(NCc1ccccn1)c1c(Cl)cccc1Cl | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(Cl)cccc1Cl.c15ccccn1.O=C24.N23.C35 |
40067 | CN1C(=O)c2ccccc2N(C)C1c1cccc(O)c1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | CN1C(=O)c2ccccc2N(C)C13.c13cccc(O)c1 |
40068 | CN1C(=O)c2ccccc2N(C)C1c1ccccc1Cl | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | CN1C(=O)c2ccccc2N(C)C13.c13ccccc1Cl |
40069 | COc1cc(C2N(C)C(=O)c3ccccc3N2C)ccc1O | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][=C][C][=C][Ring2][Ring1][Ring1][O] | C15N(C)C(=O)c2ccccc2N1C.c14cc5ccc1O.CO4 |
40070 | Cc1ccc(C2N(C)C(=O)c3ccccc3N2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][C][=C][Ring2][Ring1][Ring1] | C14N(C)C(=O)c2ccccc2N1C.Cc1ccc4cc1 |
40071 | CN1C(=O)c2ccccc2N(C)C1c1ccc(F)cc1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | CN1C(=O)c2ccccc2N(C)C13.c13ccc(F)cc1 |
40072 | CC(=O)Nc1cc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)ccc1C | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][#Branch2][N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][N][C][=C][C][=C][Ring2][Ring1][Ring1][C] | n17c(C)c5c6c1C.c14cc7ccc1C.CC3=O.C5(C)=O.C6(C)=O.N34 |
40073 | CCC(=O)Nc1cc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)ccc1C | [C][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][#Branch2][N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][N][C][=C][C][=C][Ring2][Ring1][Ring1][C] | n17c(C)c5c6c1C.c14cc7ccc1C.CCC3=O.C5(C)=O.C6(C)=O.N34 |
40074 | CC(=O)c1cccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][N][C][=C][Ring2][Ring1][Ring1] | n16c(C)c4c5c1C.c13cccc6c1.CC3=O.C4(C)=O.C5(C)=O |
40075 | CC(=O)c1c(C(C)=O)c(C)n(-c2cccc(C)c2)c1C | [C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Ring1][S][C] | c13c4c(C)n5c1C.c15cccc(C)c1.CC3=O.C4(C)=O |
40076 | CCN(CC)C(=O)CSc1nnnn1-c1ccccc1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nnnn16.c16ccccc1.C2(=O)C5.N234.CC3.C4C.S57 |
40077 | Cc1nc2cc(NCc3c[nH]c4ccccc34)ccc2n1C | [C][C][=N][C][=C][C][Branch1][S][N][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][C][=C][Ring1][P][N][Ring2][Ring1][Ring2][C] | Cc1nc2cc6ccc2n1C.c17c[nH]c2ccccc12.N56.C57 |
40078 | O=S(=O)(Nc1nc2ccccc2s1)NC1CCCCC1 | [O][=S][=Branch1][C][=O][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][C][C][C][C][Ring1][=Branch1] | c13nc2ccccc2s1.O=S(=O)(N3)N4.C14CCCCC1 |
40079 | COC(=O)c1sc(NC(=O)COc2ccc(C)cc2C)nc1C | [C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][=Ring2][Ring1][C][C] | c16ccc(C)cc1C.c18sc7nc1C.C4(=O)C5.C38=O.CO3.N47.O56 |
40080 | CC(=O)Nc1nnc(Cc2nc3ccccc3[nH]2)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][S][Ring1][#C] | c17nc2ccccc2[nH]1.c15nnc6s1.CC4=O.N45.C67 |
40081 | COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cscn1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][S][C][=N][Ring1][Branch1] | C2(=O)C1=C(C)N=C(C)C4C15.c15cscn1.C34=O.CO2.O3C |
40082 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=COCCO1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][O][C][C][O][Ring1][=Branch1] | C2(=O)C1=C(C)NC(C)=C(C3=O)C1C1=COCCO1.CO2.O3C |
40083 | O=C(c1cc(Cl)cc(Cl)c1)N1CCCCC1 | [O][=C][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][C][C][Ring1][=Branch1] | c13cc(Cl)cc(Cl)c1.N12CCCCC1.O=C23 |
40084 | O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cccnc1 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][Ring1][N][=C][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc2oc7nc2c1.c17ccccc1F.c16cccnc1.O=C46.N45 |
40086 | Cc1ccc(C(=O)Nc2cccc(NC(=O)c3cccnc3)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc8cc1.c16cccc7c1.c19cccnc1.C48=O.C59=O.N46.N57 |
40087 | COc1ccc2cc(OC)c(C(=O)N3CCOCC3)cc2c1 | [C][O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2cc6c7cc2c1.N14CCOCC1.C47=O.CO5.O6C |
40088 | CCOC(=O)c1c(NC(C)=O)sc(C(C)O)c1-c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][Branch1][=Branch1][C][Branch1][C][C][O][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16c5sc7c18.c18ccccc1.C26=O.C3(C)=O.C7(C)O.CC4.O24.N35 |
40089 | Cc1nc2sc3c(c2c(=O)n1Nc1ccc(O)cc1)CCCC3 | [C][C][=N][C][S][C][=C][Branch2][Ring1][#Branch1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][C][Ring2][Ring1][C] | Cc1nc2sc3c(c2c(=O)n1Nc1ccc(O)cc1)CCCC3 |
40091 | O=C(CCc1n[nH]c(=O)[nH]c1=O)NCc1ccco1 | [O][=C][Branch1][#C][C][C][C][=N][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c14n[nH]c(=O)[nH]c1=O.O=C2CC4.c15ccco1.N23.C35 |
40092 | O=S(=O)(NCC1CCCO1)c1ccc(Cl)c2ccccc12 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | O=S4(=O)c1ccc(Cl)c2ccccc12.C15CCCO1.N34.C35 |
40093 | Cc1ccnc(NC(=O)c2ccc3c(c2)OCO3)c1 | [C][C][=C][C][=N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][C] | c16ccc2c(c1)OCO2.Cc1ccnc5c1.C46=O.N45 |
40094 | Cc1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] | n16cnc2c1c(=O)n(C)c(=O)n2C.Cc1cccc5c1.C4(=O)C6.N45 |
40095 | COc1cc(C(=O)N2CC(C)CC(C)C2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c14cc7cc5c16.N13CC(C)CC(C)C1.C37=O.CO4.O5C.O6C |
40096 | Cc1cccc(NC(=O)C2c3ccccc3Oc3ccccc32)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][=N][Ring2][Ring1][#Branch1] | C4(=O)C1c2ccccc2Oc2ccccc21.Cc1cccc5n1.N45 |
40097 | CC(=O)NC1C(Oc2ccccc2C)OC(CO)C(O)C1O | [C][C][=Branch1][C][=O][N][C][C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][P][O] | C16C4OC7C(O)C1O.c15ccccc1C.CC3=O.N36.O45.C7O |
40098 | O=C(Nc1nccs1)c1ccc(NC(=O)c2ccco2)cc1 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C] | c18ccc6cc1.c15nccs1.c17ccco1.O=C38.C47=O.N35.N46 |
40099 | COc1cc(OC)cc(C(=O)Nc2ccc(Br)cn2)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=C][Ring2][Ring1][C] | c14cc5cc7c1.c16ccc(Br)cn1.C37=O.CO4.O5C.N36 |
40101 | NC(=O)C1CCN(C(=O)COc2ccc3ccccc3c2)CC1 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | c16ccc2ccccc2c1.C17CCN4CC1.C4(=O)C5.NC7=O.O56 |
40102 | COc1ccc2c(c1)CC(C1(O)C(=O)Nc3ccccc31)C2=O | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring1][P][=O] | c14ccc2c(c1)CC(C1(O)C(=O)Nc3ccccc31)C2=O.CO4 |
40103 | O=S(=O)(c1ccccc1)n1nccc1-c1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S(=O)(c1ccccc1)n1nccc12.c12ccccc1 |
40104 | Cc1cccc(OCC(O)CNc2nc(C)cc(C)n2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][Branch1][C][O][C][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c16nc(C)cc(C)n1.Cc1cccc4c1.C3C(O)C5.O34.N56 |
40105 | Cc1cc(C)nc(NCC(O)CNc2ccccc2Cl)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][Ring2] | Cc1cc(C)nc5n1.c16ccccc1Cl.C3C(O)C4.N35.N46 |
40106 | Cc1cc(C)nc(NCC(O)COc2ccccc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][P][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc6n1.c14ccccc1.C5C(O)C3.N56.O34 |
40107 | O=c1oc2ccccc2cc1-c1nnc(-c2cccnc2)o1 | [O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O] | O=c1oc2ccccc2cc13.c13nnc4o1.c14cccnc1 |
40108 | O=C(CSc1ccccn1)NC1CCCCC1 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c15ccccn1.C14CCCCC1.O=C2C3.S35.N24 |
40109 | O=C(NC1CCCCC1)c1cccc(C(=O)NC2CCCCC2)n1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][#C] | c17cccc8n1.C15CCCCC1.C16CCCCC1.O=C37.C48=O.N35.N46 |
40110 | CC(C)CC(=O)Nc1ccc(NC(=O)c2ccco2)cc1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C] | c15ccc6cc1.CC(C)CC3=O.c17ccco1.C47=O.N35.N46 |
40111 | O=C(Cc1cccs1)Nc1ccc(NC(=O)c2ccco2)cc1 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C] | c15ccc6cc1.c18cccs1.c17ccco1.O=C3C8.C47=O.N35.N46 |
40112 | CC(C)(C)NC(=O)c1cccc(NC(=O)Cc2cccs2)c1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][#C] | c17cccc6c1.c18cccs1.CC5(C)C.C4(=O)C8.C37=O.N35.N46 |
40113 | CS(=O)(=O)N(CC(N)=O)c1ccccc1Cl | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccccc1Cl.CS3(=O)=O.C2C(N)=O.N234 |
40115 | CCNC(=O)c1c(NC(C)=O)sc2c1CCCC2 | [C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][=C][Ring1][=Branch2][C][C][C][C][Ring1][=Branch1] | c17c6sc2c1CCCC2.C37=O.C4(C)=O.CC5.N35.N46 |
40118 | CC(=O)Nc1sc(NC(=O)c2ccco2)nc1-c1cccs1 | [C][C][=Branch1][C][=O][N][C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][=N][C][=C][C][=C][S][Ring1][Branch1] | c15sc6nc18.c17ccco1.c18cccs1.CC3=O.C47=O.N35.N46 |
40119 | CC(C)(C)NC(=O)C1(c2ccccc2)CCOCC1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N] | C156CCOCC1.c16ccccc1.CC4(C)C.C35=O.N34 |
40120 | Cc1ccc(C)c(OCC(=O)NCc2ccco2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | Cc1ccc(C)c5c1.c17ccco1.C4C3=O.O45.N36.C67 |
40121 | COC(=O)c1ccc(C)c(NC(=O)c2ccccc2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S] | c16ccc(C)c5c1.c17ccccc1.C36=O.C47=O.CO3.N45 |
40122 | COc1cc(C(=O)Oc2cccnc2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C] | c14cc8cc6c17.c15cccnc1.C38=O.CO4.O35.O6C.O7C |
40123 | O=C(Oc1ccccn1)c1ccc2c(c1)OCCO2 | [O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c14ccccn1.O=C35.O34 |
40124 | CN(CCc1ccccn1)S(=O)(=O)c1ccccc1 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S3(=O)(=O)c1ccccc1.c14ccccn1.CN23.C2C4 |
40125 | Cc1ccc(C)c(OCC(=O)NCc2ccc(F)cc2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c5c1.c17ccc(F)cc1.C4C3=O.O45.N36.C67 |
40128 | CCOC1CCCCC1NS(=O)(=O)c1ccccc1 | [C][C][O][C][C][C][C][C][C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.C13CCCCC15.CC2.O23.N45 |
40129 | CC(C)CC(=O)Nc1ccc2nn(-c3ccccc3)nc2c1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Ring1][#C] | c15ccc2nn6nc2c1.CC(C)CC4=O.c16ccccc1.N45 |
40130 | COC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cc6ccc1Cl.C2(=O)C3.C6(F)(F)F.S4(C)(=O)=O.N345.CO2 |
40133 | CCNC(=O)C(C)Oc1ccc(Cl)cc1Cl | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c14ccc(Cl)cc1Cl.C2(=O)C3C.CC5.N25.O34 |
40134 | COc1cccc(C(=O)Nc2ncccc2Cl)c1 | [C][O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][S] | c14cccc6c1.c15ncccc1Cl.C36=O.CO4.N35 |
40135 | Nc1ncnc2[nH]c(SCC(=O)Nc3ccc(Cl)cc3)nc12 | [N][C][=N][C][=N][C][NH1][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][Ring2][Ring1][Branch1][=Ring1][P] | Nc1ncnc2[nH]c7nc12.c16ccc(Cl)cc1.C5C4=O.S57.N46 |
40136 | Cc1ccc(C(=O)N2CCCCCC2)cc1Cl | [C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][Cl] | Cc1ccc4cc1Cl.N13CCCCCC1.C34=O |
40137 | CCc1ccc(OCC(=O)NCc2cccnc2)cc1 | [C][C][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c17ccc5cc1.c18cccnc1.C4C3=O.CC7.O45.N36.C68 |
40139 | Cc1ccc(C(=O)N2CCC(C)CC2)cc1Cl | [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][Cl] | Cc1ccc4cc1Cl.N13CCC(C)CC1.C34=O |
40141 | COc1cc(C(=O)Nc2ccccc2NC(C)=O)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | c15cc%10cc6c17.c18ccccc19.C3%10=O.C4(C)=O.CO5.N38.N49.O6C.O7C |
40142 | CCC(=O)Nc1cccc(NC(=O)c2cc(OC)cc(OC)c2)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c19cc5cc6c1.c17cccc8c1.CCC3=O.C49=O.N37.N48.O5C.O6C |
40143 | O=C(Oc1ccc2ccc(=O)oc2c1)c1cccs1 | [O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | c14ccc2ccc(=O)oc2c1.c15cccs1.O=C35.O34 |
40144 | COc1ccc(C(=O)N(C)CCc2ccccn2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C] | c14ccc7cc15.c18ccccn1.C37=O.N36C.C6C8.CO4.O5C |
40145 | CS(=O)(=O)Nc1ccc(CSc2ccccc2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c15ccc6cc1.c17ccccc1.CS4(=O)=O.N45.C36.S37 |
40146 | CC(=O)Nc1ccccc1NC(=O)CC1CCCCC1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1] | c14ccccc15.C16CCCCC1.C3(=O)C6.CC2=O.N24.N35 |
40147 | CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][P] | c17ccc(C)c(Cl)c1.c15ccc6cc1.CC3=O.C47=O.N35.N46 |
40148 | Cc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1Cl | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][Ring1][P][Cl] | Cc1ccc5cc1Cl.N13CCC4CC1.C35=O.C4(N)=O |
40149 | O=C(Cn1nnc(-c2ccccc2Cl)n1)NCc1ccccc1 | [O][=C][Branch2][Ring1][Ring2][C][N][N][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1Cl.n15nnc7n1.c16ccccc1.O=C3C5.N34.C46 |
40150 | Cc1cccc(NC(=O)c2ccc(C)c(Cl)c2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring1][P] | c15ccc(C)c(Cl)c1.Cc1cccc4n1.C35=O.N34 |
40152 | COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P] | S4(=O)(=O)c1ccccc1.c16ccc(C)c5c1.C36=O.CO3.N45 |
40153 | COc1ccccc1NC(=O)CCC(=O)c1ccc(C)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c13ccccc14.C2(=O)CCC5=O.c15ccc(C)cc1.CO3.N24 |
40155 | CCc1cccc(C)c1NC(=O)c1cccc(F)c1 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cccc(C)c13.c14cccc(F)c1.C24=O.CC5.N23 |
40156 | COC(=O)c1ccc(OC(C)C(=O)Nc2ccccc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c18ccc6cc1.c17ccccc1.C5(C)C4=O.C38=O.CO3.O56.N47 |
40158 | CCCN(CCC)C(=O)c1c(-c2ccccc2)noc1C | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C] | c16c7noc1C.c17ccccc1.CCC4.N345.C5CC.C36=O |
40159 | Cc1onc(-c2ccccc2)c1C(=O)n1nnc2ccccc21 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | C3(=O)n1nnc2ccccc21.Cc1onc4c13.c14ccccc1 |
40160 | CC(=O)Nc1ccc(S(=O)(=O)NC(C)CCc2ccccc2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc(S5(=O)=O)cc1.c17ccccc1.C4(C)CC7.CC3=O.N36.N45 |
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