ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
47516 | COC(=O)c1ccn(Cc2ccc(Cl)c(Cl)c2)n1 | [C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring1][=C] | c16ccc(Cl)c(Cl)c1.c14ccn5n1.C34=O.CO3.C56 |
47517 | Cc1nnc(COc2ccc(-c3nnc(C)o3)cc2)o1 | [C][C][=N][N][=C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring1][N][O][Ring2][Ring1][Ring1] | c15ccc7cc1.Cc1nnc6o1.c17nnc(C)o1.C46.O45 |
47518 | CCC(=O)Nc1ccc2c(c1)nc(CCNC(C)=O)n2C | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][C][N][C][Branch1][C][C][=O][N][Ring1][N][C] | c16ccc2c(c1)nc7n2C.CCC3=O.C7C5.C4(C)=O.N36.N45 |
47520 | O=C(NCc1ccccn1)c1nc(-c2ccc(C(F)(F)F)cc2)no1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][O][Ring1][#C] | c18ccc7cc1.c16ccccn1.c15nc8no1.C7(F)(F)F.O=C35.N34.C46 |
47521 | Clc1cccc(NCc2nnc3n2CCCCC3)c1 | [Cl][C][=C][C][=C][C][Branch1][P][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c16nnc2n1CCCCC2.Clc1cccc5c1.N45.C46 |
47523 | CC12CCC(C(=O)Nc3ccc(C(F)(F)F)cc3)(OC1=O)C2(C)C | [C][C][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Branch1][#Branch1][O][C][Ring2][Ring1][Ring1][=O][C][Ring2][Ring1][Branch1][Branch1][C][C][C] | CC12CCC6(OC1=O)C2(C)C.c15ccc7cc1.C7(F)(F)F.C46=O.N45 |
47524 | CC12CCC(C(=O)Nc3cc(F)ccc3F)(OC1=O)C2(C)C | [C][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][Branch1][=Branch1][O][C][Ring1][P][=O][C][Ring2][Ring1][Ring1][Branch1][C][C][C] | CC12CCC6(OC1=O)C2(C)C.c15cc(F)ccc1F.C46=O.N45 |
47525 | CC12CCC(C(=O)Nc3ccc(F)cc3F)(OC1=O)C2(C)C | [C][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][Branch1][=Branch1][O][C][Ring1][P][=O][C][Ring2][Ring1][Ring1][Branch1][C][C][C] | CC12CCC6(OC1=O)C2(C)C.c15ccc(F)cc1F.C46=O.N45 |
47526 | CC12CCC(C(=O)Nc3ccc(F)c(F)c3)(OC1=O)C2(C)C | [C][C][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][Branch1][=Branch1][O][C][Ring1][P][=O][C][Ring2][Ring1][Ring1][Branch1][C][C][C] | CC12CCC6(OC1=O)C2(C)C.c15ccc(F)c(F)c1.C46=O.N45 |
47527 | CC12CCC(C(=O)Nc3cc(F)ccc3F)(CC1=O)C2(C)C | [C][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][Branch1][=Branch1][C][C][Ring1][P][=O][C][Ring2][Ring1][Ring1][Branch1][C][C][C] | CC12CCC6(CC1=O)C2(C)C.c15cc(F)ccc1F.C46=O.N45 |
47528 | CC12CCC(C(=O)Nc3ccc(F)c(F)c3)(CC1=O)C2(C)C | [C][C][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][Branch1][=Branch1][C][C][Ring1][P][=O][C][Ring2][Ring1][Ring1][Branch1][C][C][C] | CC12CCC6(CC1=O)C2(C)C.c15ccc(F)c(F)c1.C46=O.N45 |
47530 | O=C(Nc1ccccc1C(F)(F)F)c1ccc2nccnc2c1 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2nccnc2c1.c14ccccc16.C6(F)(F)F.O=C35.N34 |
47531 | O=C(Nc1ccc(F)cc1F)c1ccc2nccnc2c1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2nccnc2c1.c14ccc(F)cc1F.O=C35.N34 |
47532 | FC(F)(F)c1ccc(-c2noc(-c3ccccn3)n2)cc1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P] | c14ccc6cc1.c16noc5n1.c15ccccn1.FC4(F)F |
47533 | Cc1ccccc1NC(=O)NCCc1ccncc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1ccccc15.c16ccncc1.C23=O.C4C6.N25.N34 |
47534 | N#Cc1cc2c(cc1C#N)N(c1ccccc1)C(=O)CS2 | [N][#C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][#N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][Ring1][P] | N#Cc1cc2c(cc1C#N)N(c1ccccc1)C(=O)CS2 |
47537 | Cn1c2c(c(=O)n(C)c1=O)C(c1cccc(F)c1)CC(=O)N2 | [C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2] | Cn1c2c(c(=O)n(C)c1=O)C(c1cccc(F)c1)CC(=O)N2 |
47538 | NC(=O)CS(=O)(=O)c1nc2ccccc2n1Cc1ccccn1 | [N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | NC(=O)CS(=O)(=O)c1nc2ccccc2n13.c14ccccn1.C34 |
47539 | Cc1cccn2c3c(c(=O)nc12)C(c1cccs1)CC(=O)N3 | [C][C][=C][C][=C][N][C][=C][Branch1][O][C][=Branch1][C][=O][N][=C][Ring1][O][Ring1][#Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][S] | Cc1cccn2c3c(c(=O)nc12)C(c1cccs1)CC(=O)N3 |
47540 | O=C1CC(c2ccccc2)c2c(n3ccsc3nc2=O)N1 | [O][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=N][N][C][=C][S][C][Ring1][Branch1][=N][C][Ring1][=Branch2][=O][N][Ring2][Ring1][Ring2] | O=C1CC(c2ccccc2)c2c(n3ccsc3nc2=O)N1 |
47541 | CC(C)n1cc(NC(=O)c2cccc(Cl)c2)cn1 | [C][C][Branch1][C][C][N][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring1][#C] | c15cccc(Cl)c1.n16cc4cn1.CC6C.C35=O.N34 |
47542 | COc1ccc(C(=O)Nc2cnn(C(C)C)c2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][=C][Ring1][P][O][C] | c14ccc7cc15.c16cnn8c1.C37=O.C8(C)C.CO4.N36.O5C |
47543 | CC(C)n1cc(NC(=O)c2c(F)cccc2F)cn1 | [C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=N][Ring1][S] | c15c(F)cccc1F.n16cc4cn1.CC6C.C35=O.N34 |
47544 | CCCC(=O)c1cc2c(cc1NC(=O)c1ccccc1F)OCCO2 | [C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][C][O][Ring2][Ring1][C] | c15cc2c(cc14)OCCO2.c16ccccc1F.CCCC5=O.C36=O.N34 |
47545 | COC(=O)C1CCN(C(=O)OCc2ccccc2)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | C17CCN5CC1.c18ccccc1.C37=O.C45=O.CO3.O46.C68 |
47547 | CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CCC1=O | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][=C][=O] | C17CCN4CCC1=O.C6(C)(C)C.C27=O.C34=O.CC5.O25.O36 |
47548 | CCOC(=O)C1CCCCN1C(=O)OC(C)(C)C | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | C17CCCCN14.C6(C)(C)C.C27=O.C34=O.CC5.O25.O36 |
47549 | Cc1n[nH]c(SCC(=O)c2ccc(Br)cc2)nc1=O | [C][C][=N][NH1][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][C][Ring1][P][=O] | Cc1n[nH]c5nc1=O.c14ccc(Br)cc1.C3C4=O.S35 |
47550 | Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n1N | [C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][P][N] | Cc1nnc6n1N.c15ccc(F)cc1.C4C3=O.S46.N35 |
47551 | CCOc1ccc(NC(=O)c2ccc(O)cc2)cc1 | [C][C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc6cc1.c17ccc(O)cc1.C37=O.CC4.O45.N36 |
47555 | CC(=O)Nc1c(C(C)=O)oc2ccc(Br)cc12 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][=N][Ring1][#Branch1] | c14c5oc2ccc(Br)cc12.CC3=O.C5(C)=O.N34 |
47556 | O=C(OCc1ccccc1)N1CCOC(CO)C1 | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][Branch1][Ring1][C][O][C][Ring1][Branch2] | N13CCOC5C1.c16ccccc1.O=C23.O24.C46.C5O |
47557 | O=C(OCC1c2ccccc2-c2ccccc21)N1CCOC(CO)C1 | [O][=C][Branch2][Ring1][=Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][N][C][C][O][C][Branch1][Ring1][C][O][C][Ring1][Branch2] | C5C1c2ccccc2-c2ccccc21.N14CCOC6C1.O=C34.O35.C6O |
47558 | O=C1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | [O][=C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][Ring2][Ring1][#Branch1] | C6C1c2ccccc2-c2ccccc21.O=C1CCCN5C1.C45=O.O46 |
47559 | COC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | C16CCN4CC1.C2(=O)C6.C5(C)(C)C.C34=O.CO2.O35 |
47560 | CCOC(=O)C1c2ccccc2NC1c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)C1c2ccccc2NC15.c15ccccc1.CC4.O34 |
47561 | CCOC(=O)C1c2ccccc2NC1c1ccccc1Cl | [C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | C3(=O)C1c2ccccc2NC15.c15ccccc1Cl.CC4.O34 |
47562 | CC(C)(C)OC(=O)N1CCOC(C)(c2ccc(F)cc2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C] | N14CCOC6(C)C1.c16ccc(F)cc1.CC5(C)C.C34=O.O35 |
47563 | CC(C)(C)OC(=O)N1CCOC2(CCCCC2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O] | N14CCOC2(CCCCC2)C1.CC5(C)C.C34=O.O35 |
47564 | O=C1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 | [O][=C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][C][Ring2][Ring1][Branch2] | C6C1c2ccccc2-c2ccccc21.O=C1CCCN5CC1.C45=O.O46 |
47565 | Cc1cc(O)cc(C)c1NC(=O)c1ccc(Cl)cc1 | [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1cc(O)cc(C)c13.c14ccc(Cl)cc1.C24=O.N23 |
47567 | O=C(Cc1cccs1)NCc1cccc(C(F)(F)F)c1 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c15cccc6c1.c14cccs1.O=C2C4.C6(F)(F)F.N23.C35 |
47568 | Cc1ccccc1NC(=O)CSc1nnc2n(N)cnn12 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Branch1][C][N][C][=N][N][Ring1][=Branch2][Ring1][=Branch1] | c16nnc2n(N)cnn12.Cc1ccccc15.C3(=O)C4.N35.S46 |
47569 | O=C(OC(=Cn1ccccc1=O)N1CCCC1)c1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][=Branch1][O][C][=Branch1][O][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O2C(=Cn1ccccc1=O)N1CCCC1.c13ccc(Cl)cc1.O=C23 |
47570 | CCN(CC)C(=Cn1ccccc1=O)OC(=O)c1ccccc1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][O][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N34C(=Cn1ccccc1=O)O2.c15ccccc1.C25=O.CC3.C4C |
47571 | CSc1nccn1CC(=O)Nc1ccccc1OC(C)C | [C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C] | c15ccccc14.c17nccn16.C6C2=O.C3(C)C.CS7.N25.O34 |
47572 | COc1ccc(Cl)cc1NC(=O)Cn1ccnc1SC | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][S][C] | c13ccc(Cl)cc14.n15ccnc16.C2(=O)C5.CO3.N24.S6C |
47573 | O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccccc1F | [O][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | n15c6nc2ccccc21.c14ccccc1F.O=C3C5.C6(F)(F)F.N34 |
47574 | Cc1cc(C)cc(-n2c(C)cc(C)c(C#N)c2=O)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][C] | n13c(C)cc(C)c(C#N)c1=O.Cc1cc3cc(C)c1 |
47577 | CCS(=O)(=O)c1nc2ccccc2n1CC(=O)NC(C)(C)C | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | CCS(=O)(=O)c1nc2ccccc2n15.C5C3=O.C4(C)(C)C.N34 |
47578 | CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2cccc(C)c2)cc1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc7cc1.c16cccc(C)c1.CCS4(=O)=O.N45C.C37=O.N36 |
47579 | N#Cc1ccccc1S(=O)(=O)NCc1ccccc1 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1ccccc1S3(=O)=O.c14ccccc1.N23.C24 |
47580 | COc1ccc(C(=O)Cn2cnc3c2c(=O)[nH]c(=O)n3C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][Ring2][Ring1][Branch1] | n16cnc2c1c(=O)[nH]c(=O)n2C.c14ccc5cc1.C5(=O)C6.CO4 |
47581 | CCc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1N | [C][C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][P][N] | c16nnc7n1N.c15cccc(Cl)c1.C4C3=O.CC6.S47.N35 |
47582 | Cc1cc(=O)[nH]c(SCC(=O)OCc2ccccc2)n1 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][P][S][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1cc(=O)[nH]c7n1.c16ccccc1.C5C3=O.S57.O34.C46 |
47583 | CC(=O)c1ccc2c(c1NC(=O)c1ccc(C)cc1)OCCO2 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch2][Ring1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][O][Ring1][P] | c15ccc2c(c14)OCCO2.c16ccc(C)cc1.CC5=O.C36=O.N34 |
47585 | O=C(NCC1CCCO1)c1ccc(C(=O)NCC2CCCO2)s1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][S][Ring1][=C] | c17ccc8s1.C19CCCO1.C1%10CCCO1.O=C37.C48=O.N35.C59.N46.C6%10 |
47586 | Cc1ccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc6cc1.c15ccc7cc1.c18ccncc1.C46=O.C78=O.N45 |
47587 | CCNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C] | S4(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C.CC3.N34 |
47588 | COc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1OC | [C][O][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][C][=C][Ring2][Ring1][Ring2][O][C] | c15ccc8cc16.N14CCN7CC1.c17ncccn1.C48=O.CO5.O6C |
47589 | CSc1ccc(S(=O)(=O)Nc2ccc3ccccc3n2)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c16ccc(S4(=O)=O)cc1.c15ccc2ccccc2n1.CS6.N45 |
47590 | Nn1cnnc1SCC(=O)Nc1ccc(Cl)cc1 | [N][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(Cl)cc1.Nn1cnnc15.C3C2=O.S35.N24 |
47591 | CC1(C)C(=O)C2(CCCC2)C(=O)OC1c1ccccc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1(C)C(=O)C2(CCCC2)C(=O)OC13.c13ccccc1 |
47593 | CS(=O)(=O)NCc1ccc(C(=O)N2CCCCC2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | c17ccc6cc1.N13CCCCC1.CS5(=O)=O.C36=O.N45.C47 |
47594 | CCN(CC)C(=O)CSc1nnnn1-c1ccc(C)cc1C | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | c16ccc(C)cc1C.c17nnnn16.C2(=O)C5.N234.CC3.C4C.S57 |
47595 | CC1CN(c2ccc(C(F)(F)F)cc2N)CC(C)O1 | [C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][Branch1][C][C][O][Ring2][Ring1][C] | CC1CN3CC(C)O1.c13ccc4cc1N.C4(F)(F)F |
47596 | CC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC(C)O1 | [C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | S4(=O)(=O)c1ccc2c(c1)OCCO2.CC1CN4CC(C)O1 |
47597 | CCSc1nc(N)nc(NCCc2ccccc2)n1 | [C][C][S][C][=N][C][Branch1][C][N][=N][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S] | c17nc5nc(N)n1.c16ccccc1.C3C6.CC4.S47.N35 |
47598 | COC(=O)c1cc(-c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | c14cc5c2c(=O)n(C)c(=O)n(C)c2n1.c15ccccc1.C34=O.CO3 |
47599 | Cn1nnc(NC(=O)CSc2nnnn2C)n1 | [C][N][N][=N][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=N][Ring1][S] | Cn1nnc5n1.c16nnnn1C.C3(=O)C4.N35.S46 |
47600 | CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccn2)c1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][S] | S4(=O)(=O)c1ccc(Cl)c6c1.c15ccccn1.CN4C.C36=O.N35 |
47601 | COC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(C)cc1 | [C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C13C(=O)OC(C)(C)C15.c14ccc(C)cc1.C5(C)C4=O.C23=O.CO2 |
47602 | CCN=c1sc(C(=O)Nc2ccccc2)cc(=O)n1CC | [C][C][N][=C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring1][S][C][C] | CCN=c1sc5cc(=O)n16.c14ccccc1.C35=O.N34.C6C |
47603 | O=C(CSc1nncc2ccccc12)Nc1ccnc2ccccc12 | [O][=C][Branch1][P][C][S][C][=N][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16nncc2ccccc12.c15ccnc2ccccc12.O=C3C4.S46.N35 |
47604 | O=C(CCc1ccc(F)cc1)NCc1ccc2c(c1)OCO2 | [O][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c15ccc(F)cc1.O=C3CC5.N34.C46 |
47605 | O=S(=O)(c1ccc(-c2nnco2)cc1)N1CCCCC1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][C][C][Ring1][=Branch1] | O=S3(=O)c1ccc4cc1.N13CCCCC1.c14nnco1 |
47606 | O=C(Cn1c(COc2ccccc2)nc2ccccc21)NC1CC1 | [O][=C][Branch2][Ring1][O][C][N][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][N][C][C][C][Ring1][Ring1] | n17c8nc2ccccc21.c15ccccc1.O=C3C7.C16CC1.C48.O45.N36 |
47607 | Cn1c(=O)c2c(nc(SCC(=O)NC3CC3)n2C)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][=C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][Ring1][=N][C][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c(nc7n2C)n(C)c1=O.C5C4=O.C16CC1.S57.N46 |
47610 | O=C(NCc1ccccc1)c1cccc(-n2cnnn2)c1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | c15cccc7c1.c16ccccc1.n17cnnn1.O=C35.N34.C46 |
47611 | OCc1cncc(-c2ccc(C(F)(F)F)cc2)c1 | [O][C][C][=C][N][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring1][S] | c13cncc5c1.c15ccc4cc1.C4(F)(F)F.OC3 |
47612 | CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccccc2)CC1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | CN(C)S(=O)(=O)N1CCC5CC1.c14ccccc1.C35=O.N34 |
47615 | O=C(CCNc1ccc(C(=O)c2ccncc2)cc1)c1ccccc1 | [O][=C][Branch2][Ring1][#Branch2][C][C][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc6cc1.c17ccncc1.c15ccccc1.O=C5CC3.C67=O.N34 |
47616 | Cc1cc(C)n2c(SCC(=O)Nc3nccs3)nnc2n1 | [C][C][C][=C][Branch1][C][C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=N][N][=C][Ring1][#C][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n2c7nnc2n1.c16nccs1.C5C4=O.S57.N46 |
47617 | NC(=O)CS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1 | [N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | NC(=O)CS(=O)(=O)c1nc2ccccc2n13.c14ccccc1.C34 |
47618 | c1ccc(-n2nnnc2Oc2cccc3cccnc23)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c15cccc2cccnc12.c1ccc6cc1.n16nnnc14.O45 |
47619 | COc1ccc(OC)c(NC(=O)CSc2nc(C)cc(C)n2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | c14ccc5c7c1.c18nc(C)cc(C)n1.C3(=O)C6.CO4.O5C.N37.S68 |
47620 | Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc(F)c2C)n1 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][Ring2] | Cc1cc(=O)[nH]c6n1.c15cccc(F)c1C.C4C3=O.S46.N35 |
47621 | Cc1cc(C)n2c(SCC3CCCO3)nnc2n1 | [C][C][C][=C][Branch1][C][C][N][C][Branch1][#Branch2][S][C][C][C][C][C][O][Ring1][Branch1][=N][N][=C][Ring1][N][N][=Ring1][P] | Cc1cc(C)n2c6nnc2n1.C15CCCO1.S46.C45 |
47622 | COc1cc2c(OC)cccc2cc1C(=O)N1CCOCC1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c14cc2c5cccc2cc16.N13CCOCC1.C36=O.CO4.O5C |
47623 | COc1ccc(C(O)c2ccccc2Cl)cc1OC | [C][O][C][=C][C][=C][Branch1][=C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][#C][O][C] | c13ccc5cc14.c16ccccc1Cl.C56O.CO3.O4C |
47624 | CSc1nc(C)cc(OCC(=O)Nc2ccccc2)n1 | [C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c17nc5cc(C)n1.c16ccccc1.C4C3=O.CS7.O45.N36 |
47625 | CCNc1nc(Oc2ccc(=O)n(C)n2)nc(N2CCOCC2)n1 | [C][C][N][C][=N][C][Branch1][S][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c16nc3nc7n1.c14ccc(=O)n(C)n1.N17CCOCC1.CC5.N56.O34 |
47626 | Cc1nc(N2CCOCC2)[nH]c(=O)c1Cc1ccccc1 | [C][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc3[nH]c(=O)c14.N13CCOCC1.c15ccccc1.C45 |
47627 | N#Cc1cc(Sc2ccccc2)c(N2CCOCC2)cc1C#N | [N][#C][C][=C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][#N] | N#Cc1cc4c3cc1C#N.c15ccccc1.N13CCOCC1.S45 |
47628 | CCS(=O)(=O)c1c(S(=O)(=O)CC)c2ccccn2c1C(N)=O | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=C][C][Branch1][C][N][=O] | CCS(=O)(=O)c1c(S(=O)(=O)CC)c2ccccn2c13.C3(N)=O |
47629 | COC(=O)C1C2NC(=O)N(C)C1(C)Oc1ccccc12 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | C14C2NC(=O)N(C)C1(C)Oc1ccccc12.C34=O.CO3 |
47630 | CCOC(=O)C=C1OC2(O)CC(C3COC2O3)C1C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][O][C][C][Branch1][#Branch2][C][C][O][C][Ring1][Branch2][O][Ring1][Branch1][C][Ring1][N][C][=Branch1][C][=O][O][C][C] | C1=9OC2(O)CC(C3COC2O3)C18.C4(=O)C=9.C58=O.CC6.O46.O57.C7C |
47632 | Cc1nc2cccc(C(=O)NCC(O)c3ccccc3)c2o1 | [C][C][=N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1] | Cc1nc2cccc6c2o1.c17ccccc1.C5C7O.C46=O.N45 |
47633 | Cc1nc2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2o1 | [C][C][=N][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1] | Cc1nc2cccc7c2o1.c18c[nH]c2ccccc12.C57=O.C6C8.N56 |
47634 | Cc1cc2c(c(SCC(=O)Nc3ccccc3)n1)C(=O)OC2 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1] | Cc1cc2c(c7n1)C(=O)OC2.c16ccccc1.C5C4=O.S57.N46 |
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