ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
8638 | O=C(NCc1csc(-c2cccs2)n1)c1ccno1 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=N][O][Ring1][Branch1] | c16csc7n1.c17cccs1.c15ccno1.O=C35.N34.C46 |
8639 | Cc1cc(C(=O)NCc2csc(-c3cccs3)n2)no1 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][=N][O][Ring2][Ring1][Ring1] | Cc1cc6no1.c17csc8n1.c18cccs1.C46=O.N45.C57 |
8640 | O=C(NCc1csc(-c2cccs2)n1)c1ccsc1 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][C][=C][S][C][=Ring1][Branch1] | c16csc7n1.c17cccs1.c15ccsc1.O=C35.N34.C46 |
8641 | O=C(NCc1csc(-c2cccs2)n1)C1CCC1 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][C][C][C][Ring1][Ring2] | c16csc7n1.c17cccs1.C15CCC1.O=C35.N34.C46 |
8642 | O=C(NCc1csc(-c2cccs2)n1)c1ccccc1 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16csc7n1.c15ccccc1.c17cccs1.O=C35.N34.C46 |
8643 | CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccno2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][C][C][Ring1][#C] | N14CCC9CC1.c18ccno1.CC6(C)C.C34=O.C58=O.O36.C79.N57 |
8644 | Cn1nc(C(C)(C)C)cc1C(=O)NCc1ccc2c(c1)CCO2 | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c17ccc2c(c1)CCO2.Cn1nc6cc15.C6(C)(C)C.C35=O.N34.C47 |
8645 | Cc1ccc(C(=O)NCc2ccc3c(c2)CCO3)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C] | c17ccc2c(c1)CCO2.Cc1ccc6cc1C.C46=O.N45.C57 |
8646 | COc1ccc(C(=O)NCc2ccc3c(c2)CCO3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc2c(c1)CCO2.c15ccc7cc1.C47=O.CO5.N46.C68 |
8647 | CN(C)c1ccc(C(=O)NCc2ccc3c(c2)CCO3)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc2c(c1)CCO2.c16ccc7cc1.CN6C.C47=O.N45.C58 |
8648 | CCc1ccc(S(=O)(=O)NCc2ccc3c(c2)CCO3)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc(S5(=O)=O)cc1.c17ccc2c(c1)CCO2.CC6.N45.C47 |
8649 | Cc1cc(S(=O)(=O)NCc2ccc3c(c2)CCO3)c(C)s1 | [C][C][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][=C][Branch1][C][C][S][Ring2][Ring1][Ring2] | Cc1cc(S5(=O)=O)c(C)s1.c16ccc2c(c1)CCO2.N45.C46 |
8651 | Cc1nn(C)c(C)c1S(=O)(=O)NCc1ccc2c(c1)CCO2 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | Cc1nn(C)c(C)c1S4(=O)=O.c15ccc2c(c1)CCO2.N34.C35 |
8652 | O=S(=O)(NCc1ccc2c(c1)CCO2)c1ccc(F)c(F)c1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | O=S4(=O)c1ccc(F)c(F)c1.c15ccc2c(c1)CCO2.N34.C35 |
8653 | Cc1nn(-c2ccccc2)nc1CNC(=O)C1CCC1 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] | Cc1nn7nc16.c17ccccc1.C15CCC1.C35=O.C46.N34 |
8654 | CCc1ccc(-c2csc3nc[nH]c(=O)c23)cc1 | [C][C][C][=C][C][=C][Branch1][P][C][=C][S][C][N][=C][NH1][C][=Branch1][C][=O][C][Ring1][#Branch2][=Ring1][#Branch1][C][=C][Ring1][S] | c15csc2nc[nH]c(=O)c12.c14ccc5cc1.CC4 |
8655 | Cc1nn(-c2ccccc2)nc1CNS(=O)(=O)c1cn(C)c(C)n1 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][Branch1][C][C][=N][Ring1][#Branch1] | S4(=O)(=O)c1cn(C)c(C)n1.Cc1nn6nc15.c16ccccc1.C35.N34 |
8656 | Cc1nn(-c2ccccc2)nc1CNS(=O)(=O)c1cccs1 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S4(=O)(=O)c1cccs1.Cc1nn6nc15.c16ccccc1.C35.N34 |
8657 | Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(F)c(F)c2F)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S(=O)(=O)CC3=O)cc1.c14ccc(F)c(F)c1F.N34 |
8658 | CCc1ccc(-c2csc3ncn(CC(N)=O)c(=O)c23)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][S][C][N][=C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][Ring1][=C][=Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16csc2ncn4c(=O)c12.c15ccc6cc1.C4C(N)=O.CC5 |
8659 | O=C(Nc1ccccc1)Nc1nnc(C(F)(F)F)s1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2] | c15ccccc1.c14nnc6s1.C6(F)(F)F.O=C23.N25.N34 |
8660 | CCc1ccc(-c2csc3ncn(CC(=O)OC)c(=O)c23)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][S][C][N][=C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Ring1][#C][=Ring1][N][C][=C][Ring2][Ring1][Branch1] | c17csc2ncn5c(=O)c12.c16ccc7cc1.C5C4=O.CC6.O4C |
8662 | CCOc1ccc(-c2csc3ncn(CC)c(=O)c23)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][S][C][N][=C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Ring1][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c17csc2ncn6c(=O)c12.c15ccc7cc1.CC4.O45.C6C |
8663 | CCOc1ccc(-c2csc3ncn(CC(N)=O)c(=O)c23)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][S][C][N][=C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][Ring1][=C][=Ring1][O][C][=C][Ring2][Ring1][Ring2] | c17csc2ncn6c(=O)c12.c15ccc7cc1.C6C(N)=O.CC4.O45 |
8664 | CCOc1ccc(-c2csc3ncn(CC#N)c(=O)c23)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][N][=C][N][Branch1][Ring2][C][C][#N][C][=Branch1][C][=O][C][Ring1][=N][=Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c17csc2ncn6c(=O)c12.c15ccc7cc1.C6C#N.CC4.O45 |
8666 | Cn1ccnc1SCC(=O)c1ccc(F)c(F)c1 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c13ccc(F)c(F)c1.Cn1ccnc14.C2C3=O.S24 |
8667 | CCN(CC)C(=O)c1c(NC(=O)c2ccccc2)sc(C)c1C | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][C][=C][Ring1][#C][C] | c18c7sc(C)c1C.c19ccccc1.N356.C38=O.C49=O.CC5.C6C.N47 |
8668 | Cc1sc(NC(=O)c2ccccc2)c(C(=O)N2CCCC2)c1C | [C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Ring2][Ring1][Branch1][C] | Cc1sc5c7c1C.c16ccccc1.N14CCCC1.C36=O.C47=O.N35 |
8669 | Cn1ccnc1SCC(=O)c1ccc(Cl)cc1 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13ccc(Cl)cc1.Cn1ccnc14.C2C3=O.S24 |
8670 | CCc1cccc(CC)c1NC(=O)c1ccc(O)cc1 | [C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c15cccc6c13.c14ccc(O)cc1.C24=O.CC5.C6C.N23 |
8671 | Cc1cc(Cl)ccc1NC(=O)c1ccc(O)cc1 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | Cc1cc(Cl)ccc13.c14ccc(O)cc1.C24=O.N23 |
8672 | CCOC(=O)c1c(F)c(F)c(S(C)(=O)=O)c(F)c1F | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][=N][F] | c14c(F)c(F)c(S(C)(=O)=O)c(F)c1F.C24=O.CC3.O23 |
8673 | CCOC(=O)c1c(F)c(F)c([S+](C)[O-])c(F)c1F | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][Branch1][C][F][=C][Ring1][N][F] | c14c(F)c(F)c([S+](C)[O-])c(F)c1F.C24=O.CC3.O23 |
8675 | CC(=O)OCCS(=O)(=O)c1ccc(C(F)(F)F)cn1 | [C][C][=Branch1][C][=O][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | C3CS(=O)(=O)c1ccc4cn1.C4(F)(F)F.CC2=O.O23 |
8676 | CCOC(=O)c1cnn(-c2ccc(F)cc2F)c1C | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Ring1][=N][C] | c16ccc(F)cc1F.c15cnn6c1C.C35=O.CC4.O34 |
8677 | O=C(Cc1cccs1)NCc1ccc(C(F)(F)F)cc1 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c15ccc6cc1.c14cccs1.O=C2C4.C6(F)(F)F.N23.C35 |
8678 | COc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c16ccc9cc17.c18ccccc1.C5C4=O.C39=O.CO6.O35.N48.O7C |
8679 | O=C(COC(=O)CCc1ccccc1)Nc1ccccc1 | [O][=C][Branch1][P][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.c15ccccc1.C2(=O)CC6.O=C3C4.O24.N35 |
8681 | O=C(COC(=O)C1CCCO1)Nc1cc(Cl)cc(Cl)c1 | [O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15cc(Cl)cc(Cl)c1.C16CCCO1.O=C3C4.C26=O.O24.N35 |
8683 | Cc1cc(OCC(=O)c2cccc(C(F)(F)F)c2)n2cnnc2n1 | [C][C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][=N][N][=C][Ring1][Branch1][N][=Ring2][Ring1][#Branch1] | Cc1cc4n2cnnc2n1.c15cccc6c1.C3C5=O.C6(F)(F)F.O34 |
8684 | O=C(COC(=O)C1CCCO1)Nc1cccc(C(F)(F)F)c1 | [O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c15cccc7c1.C16CCCO1.O=C3C4.C7(F)(F)F.C26=O.O24.N35 |
8685 | COC(=O)c1c(SC)nc(-c2ccccc2)[nH]c1=O | [C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][S][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][=C][=O] | c14c5nc6[nH]c1=O.c16ccccc1.C34=O.CO3.S5C |
8686 | O=C(CN1C(=O)COc2ccccc21)c1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C3CN1C(=O)COc2ccccc21.c13ccc(Cl)cc1 |
8687 | CN(c1cnn(-c2ccccc2)c(=O)c1Cl)n1cccc1 | [C][N][Branch2][Ring1][#Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Cl][N][C][=C][C][=C][Ring1][Branch1] | CN(c1cnn3c(=O)c1Cl)n1cccc1.c13ccccc1 |
8689 | Cc1ccc(-n2ncc(N(C)n3cccc3)c(Cl)c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][N][=C][C][Branch1][N][N][Branch1][C][C][N][C][=C][C][=C][Ring1][Branch1][=C][Branch1][C][Cl][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | n14ncc(N(C)n2cccc2)c(Cl)c1=O.Cc1ccc4cc1 |
8690 | CCOC(=O)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][C][Ring2][Ring1][C] | N15CCN7CC1.c18ccc(F)cc1.c17nc8cs1.C45=O.CC6.O46 |
8691 | CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc(S4(=O)=O)cc1.c15ccccn1.CCCC3=O.N36.N45 |
8695 | CC(C)(C)OC(=O)C(C)(C)S(=O)(=O)c1ccc(Cl)cc1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C2(=O)C(C)(C)S(=O)(=O)c1ccc(Cl)cc1.CC3(C)C.O23 |
8696 | O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccco1 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=C][O][Ring1][Branch1] | c16ccc(S4(=O)=O)cc1.c15ccccn1.c17ccco1.O=C37.N36.N45 |
8697 | CC(C)(C)OC(=O)C(C)(C)S(=O)(=O)c1ccccn1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | C2(=O)C(C)(C)S(=O)(=O)c1ccccn1.CC3(C)C.O23 |
8698 | O=c1cc(CSc2ccc(Cl)cc2)[nH]c(=O)[nH]1 | [O][=C][C][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][NH1][C][=Branch1][C][=O][NH1][Ring1][S] | O=c1cc4[nH]c(=O)[nH]1.c15ccc(Cl)cc1.C34.S35 |
8699 | CSc1nc(C)nc(Sc2ccccn2)c1C#N | [C][S][C][=N][C][Branch1][C][C][=N][C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C][C][#N] | c13nc(C)nc4c1C#N.c15ccccn1.CS3.S45 |
8700 | CSc1nc(C)nc(Sc2ccccc2)c1C#N | [C][S][C][=N][C][Branch1][C][C][=N][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][#N] | c13nc(C)nc4c1C#N.c15ccccc1.CS3.S45 |
8701 | CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2ncnc2N1 | [C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][=Branch1] | CC1=C(C3=O)C(c2ccc(Cl)cc2)n2ncnc2N1.C4(C)C.O34 |
8702 | CCC(C)OC(=O)C1C(C)=NC2(O)c3ccccc3C(=O)C12O | [C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#C][Ring1][O][O] | C16C(C)=NC2(O)c3ccccc3C(=O)C12O.CCC5C.C46=O.O45 |
8704 | O=C(OCCS(=O)(=O)c1ccccn1)c1cccc(Cl)c1 | [O][=C][Branch2][Ring1][Ring1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | C3CS(=O)(=O)c1ccccn1.c14cccc(Cl)c1.O=C24.O23 |
8705 | CSc1nc(-c2ccccc2)nc(SC)c1C#N | [C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][Ring1][S][C][=C][Ring1][=C][C][#N] | c13nc5nc4c1C#N.c15ccccc1.CS3.S4C |
8706 | O=C(OCCS(=O)(=O)c1ccccn1)c1ccccc1 | [O][=C][Branch2][Ring1][Ring1][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3CS(=O)(=O)c1ccccn1.c14ccccc1.O=C24.O23 |
8707 | CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2F)NC(=O)N1 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1] | CC1=C(C3=O)C6NC(=O)N1.c16ccccc1F.C15CCCO1.O34.C45 |
8708 | CSc1nc(C)nc(Nc2ccccc2)c1C#N | [C][S][C][=N][C][Branch1][C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][#N] | c15nc(C)nc3c1C#N.c14ccccc1.CS5.N34 |
8709 | Nc1c2c(=O)[nH]c(-c3ccccc3)nc2nn1-c1ccccc1 | [N][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][=N][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1c2c(=O)[nH]c5nc2nn14.c15ccccc1.c14ccccc1 |
8710 | CSc1nc(-c2ccccc2)nc(C(C#N)C#N)c1C#N | [C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][Branch2][C][Branch1][Ring1][C][#N][C][#N][=C][Ring1][P][C][#N] | c14nc5nc3c1C#N.c15ccccc1.C3(C#N)C#N.CS4 |
8711 | Cc1n[nH]c(=O)c2noc(C=Cc3ccsc3)c12 | [C][C][=N][NH1][C][=Branch1][C][=O][C][=N][O][C][Branch1][#Branch2][C][=C][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][P][Ring1][N] | Cc1n[nH]c(=O)c2noc(C=4)c12.C=4c1ccsc1 |
8713 | COC(=O)C(C)(C)S(=O)(=O)c1ccc(C(F)(F)F)cn1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | C2(=O)C(C)(C)S(=O)(=O)c1ccc3cn1.C3(F)(F)F.CO2 |
8714 | Cc1ccc(C=Cc2onc3c(=O)[nH]nc(C)c23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][O][N][=C][C][=Branch1][C][=O][NH1][N][=C][Branch1][C][C][C][=Ring1][O][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | C=4c1onc2c(=O)[nH]nc(C)c12.Cc1ccc(C=4)cc1 |
8715 | CC(=O)C(C)Sc1ncnc2sc(C)c(C)c12 | [C][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1] | c14ncnc2sc(C)c(C)c12.CC(=O)C3C.S34 |
8716 | Cc1ccc(C=Cc2onc3c(=O)n(C)nc(C)c23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][O][N][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=C][Branch1][C][C][C][=Ring1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | C=4c1onc2c(=O)n(C)nc(C)c12.Cc1ccc(C=4)cc1 |
8717 | COC(=O)CSc1ncnc2sc(C)c(C)c12 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1] | c15ncnc2sc(C)c(C)c12.C3(=O)C4.CO3.S45 |
8718 | NC(=O)CSc1ncnc2sc(-c3ccccc3)cc12 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=Ring1][O] | c15ncnc2sc6cc12.c16ccccc1.NC(=O)C4.S45 |
8726 | COCn1cnc2sc3c(c2c1=O)CCC(C)C3 | [C][O][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][Branch1][C][C][C][Ring1][#Branch2] | n14cnc2sc3c(c2c1=O)CCC(C)C3.COC4 |
8727 | CCOC(=O)c1sc2ncn(Cc3ccccc3F)c(=O)c2c1C | [C][C][O][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=Ring1][#C][C][=Ring2][Ring1][C][C] | c16sc2ncn7c(=O)c2c1C.c18ccccc1F.C46=O.CC5.O45.C78 |
8729 | CCOC(=O)c1sc2ncn(C(C)C)c(=O)c2c1C | [C][C][O][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][=Ring1][=N][C] | c15sc2ncn6c(=O)c2c1C.C35=O.C6(C)C.CC4.O34 |
8730 | CCOC(=O)c1sc2ncn(CC(C)C)c(=O)c2c1C | [C][C][O][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring1][O][C][=Ring1][=C][C] | c15sc2ncn6c(=O)c2c1C.C6C(C)C.C35=O.CC4.O34 |
8731 | Cc1ccc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][=Branch1] | n16cnc2sc(C)c(C)c2c1=O.Cc1ccc5cc1.C4(=O)C6.N45 |
8732 | CCc1ccc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][=Branch1] | n16cnc2sc(C)c(C)c2c1=O.c17ccc5cc1.C4(=O)C6.CC7.N45 |
8733 | Cc1ccc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][O][=O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | n16cnc2sc(C)c(C)c2c1=O.Cc1ccc5c(C)c1.C4(=O)C6.N45 |
8734 | Cc1sc2ncn(Cc3ccccc3F)c(=O)c2c1C | [C][C][S][C][N][=C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=Ring1][#C][C][=Ring2][Ring1][C][C] | Cc1sc2ncn4c(=O)c2c1C.c15ccccc1F.C45 |
8735 | Cc1ccccc1Cn1cnc2sc(C)c(C)c2c1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][O][=O] | n13cnc2sc(C)c(C)c2c1=O.Cc1ccccc14.C34 |
8736 | CN(C(=O)CSc1ccccn1)c1c2c(nn1C)CCCC2 | [C][N][Branch1][#C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][=Branch2] | c15c2c(nn1C)CCCC2.c16ccccn1.C3(=O)C4.CN35.S46 |
8737 | Cc1sc2ncn(CC(=O)N3CCCCC3)c(=O)c2c1C | [C][C][S][C][N][=C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][S][C][=Ring2][Ring1][Ring1][C] | Cc1sc2ncn5c(=O)c2c1C.N14CCCCC1.C5C4=O |
8738 | Cc1sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c2c1C | [C][C][S][C][N][=C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][P][C][=Ring2][Ring1][Ring2][C] | Cc1sc2ncn5c(=O)c2c1C.N14CCC(C)CC1.C5C4=O |
8739 | Cc1sc2ncn(CC(=O)N3CCOCC3)c(=O)c2c1C | [C][C][S][C][N][=C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][S][C][=Ring2][Ring1][Ring1][C] | Cc1sc2ncn5c(=O)c2c1C.N14CCOCC1.C5C4=O |
8740 | CCc1ccccc1NC(=O)Cn1cnc2sc(C)c(C)c2c1=O | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][O][=O] | n15cnc2sc(C)c(C)c2c1=O.c16ccccc14.C3(=O)C5.CC6.N34 |
8741 | Cc1sc2ncn(CC(=O)Nc3ccccc3F)c(=O)c2c1C | [C][C][S][C][N][=C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=Ring2][Ring1][C][C][=Ring2][Ring1][Branch1][C] | Cc1sc2ncn6c(=O)c2c1C.c15ccccc1F.C6C4=O.N45 |
8742 | CCOC(=O)Cn1cnc2sc(C(=O)OC)c(C)c2c1=O | [C][C][O][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=Ring1][#Branch2][C][Ring1][=C][=O] | n17cnc2sc6c(C)c2c1=O.C3(=O)C7.C46=O.CC5.O35.O4C |
8743 | COC(=O)c1sc2ncn(C(C)C(=O)OC)c(=O)c2c1C | [C][O][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=Ring1][=N][C][=Ring1][S][C] | c15sc2ncn6c(=O)c2c1C.C6(C)C4=O.C35=O.CO3.O4C |
8744 | O=C1CCc2cc(C(=O)CSc3ccccc3)ccc2N1 | [O][=C][C][C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][N][Ring2][Ring1][Ring2] | O=C1CCc2cc5ccc2N1.c16ccccc1.C5(=O)C4.S46 |
8746 | COC(=O)c1sc2ncn(Cc3ccc(C)cc3)c(=O)c2c1C | [C][O][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][#C][C][=Ring2][Ring1][C][C] | c15sc2ncn6c(=O)c2c1C.c17ccc(C)cc1.C45=O.CO4.C67 |
8747 | COC(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C | [C][O][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=C][C][=Ring1][P][C] | c15sc2ncn6c(=O)c2c1C.c17ccccc1.C45=O.CO4.C67 |
8748 | COC(=O)c1sc2ncn(Cc3cccc(C)c3)c(=O)c2c1C | [C][O][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][#C][C][=Ring2][Ring1][C][C] | c15sc2ncn6c(=O)c2c1C.c17cccc(C)c1.C45=O.CO4.C67 |
8749 | CCCn1cnc2sc(C(=O)OC)c(C)c2c1=O | [C][C][C][N][C][=N][C][S][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=Ring1][#Branch2][C][Ring1][=C][=O] | n15cnc2sc4c(C)c2c1=O.CCC5.C34=O.O3C |
8750 | COC(=O)c1sc2ncn(Cc3ccccc3C)c(=O)c2c1C | [C][O][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=Ring1][#C][C][=Ring2][Ring1][C][C] | c15sc2ncn6c(=O)c2c1C.c17ccccc1C.C45=O.CO4.C67 |
8751 | CCn1cnc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O | [C][C][N][C][=N][C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][=Ring1][#C][C][Ring2][Ring1][Ring1][=O] | n17cnc2sc6c(C)c2c1=O.c15ccccc1.C46=O.CC7.N45 |
8752 | CCCn1cnc2sc(C(=O)Nc3ccccc3)c(C)c2c1=O | [C][C][C][N][C][=N][C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][=Ring1][#C][C][Ring2][Ring1][Ring1][=O] | n17cnc2sc6c(C)c2c1=O.c15ccccc1.CCC7.C46=O.N45 |
8753 | Cc1c(C(=O)Nc2ccccc2)sc2ncn(C)c(=O)c12 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=Ring1][Branch2] | Cc1c5sc2ncn(C)c(=O)c12.c14ccccc1.C35=O.N34 |
8754 | Cc1c(C(=O)Nc2ccccc2)sc2ncn(CC(N)=O)c(=O)c12 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][N][=C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][Ring2][Ring1][#Branch1][=Ring1][O] | Cc1c5sc2ncn6c(=O)c12.c14ccccc1.C6C(N)=O.C35=O.N34 |
8755 | Cc1c(C(=O)Nc2ccccc2)sc2ncn(CC#N)c(=O)c12 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][N][=C][N][Branch1][Ring2][C][C][#N][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch1][=Ring1][#Branch2] | Cc1c5sc2ncn6c(=O)c12.c14ccccc1.C35=O.C6C#N.N34 |
8756 | CCn1cnc2sc(C(=O)Nc3ccccc3OC)c(C)c2c1=O | [C][C][N][C][=N][C][S][C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][C][C][C][=Ring1][P][C][Ring2][Ring1][Branch1][=O] | n18cnc2sc7c(C)c2c1=O.c16ccccc15.C47=O.CC8.N46.O5C |
8757 | COc1ccccc1NC(=O)c1sc2ncn(C)c(=O)c2c1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=Ring1][O][C] | c16sc2ncn(C)c(=O)c2c1C.c14ccccc15.C36=O.CO4.N35 |
8758 | COC(=O)Cc1c(OC(C)=O)[nH]c(C)c1C(=O)OC | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][NH1][C][Branch1][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C] | c17c5[nH]c(C)c16.C2(=O)C7.C3(C)=O.C46=O.CO2.O35.O4C |
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