ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
3376 | O=C(OCn1nnc2ccccc2c1=O)c1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][C][O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | n15nnc2ccccc2c1=O.c14ccc(Cl)cc1.O=C34.O3C5 |
3377 | O=C(OCn1nnc2ccccc2c1=O)c1ccccc1F | [O][=C][Branch2][Ring1][C][O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | n15nnc2ccccc2c1=O.c14ccccc1F.O=C34.O3C5 |
3378 | O=C(OCn1nnc2ccccc2c1=O)c1ccccc1Cl | [O][=C][Branch2][Ring1][C][O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | n15nnc2ccccc2c1=O.c14ccccc1Cl.O=C34.O3C5 |
3379 | Cc1ccccc1C(=O)OCn1nnc2ccccc2c1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n15nnc2ccccc2c1=O.Cc1ccccc14.C34=O.O3C5 |
3380 | CCOC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Ring1][N][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] | C15C7NC(=O)NC16O.c17cccs1.C6(F)(F)F.C35=O.CC4.O34 |
3381 | CCOC(=O)C1C(c2cccnc2)NC(=O)NC1(O)C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring1][=N][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] | C15C7NC(=O)NC16O.c17cccnc1.C6(F)(F)F.C35=O.CC4.O34 |
3382 | CCOC(=O)C1C(c2ccc(O)cc2)NC(=O)NC1(O)C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Ring1][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] | C15C7NC(=O)NC16O.c17ccc(O)cc1.C6(F)(F)F.C35=O.CC4.O34 |
3383 | CCN(CC)C(=O)CSc1nc(C)cc(-c2cccs2)c1C#N | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][N][C][#N] | c17nc(C)cc8c1C#N.c18cccs1.C3(=O)C6.N345.CC4.C5C.S67 |
3384 | Cc1ccc2nc(C)n(-c3ccc(F)cc3)c(=O)c2c1 | [C][C][=C][C][=C][N][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1ccc2nc(C)n4c(=O)c2c1.c14ccc(F)cc1 |
3385 | COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(OC(F)F)cc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | C2(=O)C1=C(C)N(C)C(=O)NC14.c14ccc3cc1.O3C(F)F.CO2 |
3386 | COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)c(OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] | C2(=O)C1=C(C)N(C)C(=O)NC14.c14ccc(O)c3c1.CO2.O3C |
3387 | c1cnc2c(SCc3cn4cccnc4n3)cccc2c1 | [C][=C][N][=C][C][Branch1][S][S][C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c1cnc2c7cccc2c1.c16cn2cccnc2n1.S57.C56 |
3388 | Clc1ccc(SCc2cn3cccnc3n2)cc1 | [Cl][C][=C][C][=C][Branch1][S][S][C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][P] | c15cn2cccnc2n1.Clc1ccc6cc1.S46.C45 |
3389 | CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cccc(F)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C2(=O)C1=C(C)N(C)C(=O)NC14.c14cccc(F)c1.CC3.O23 |
3391 | CCN1C(=O)NC(c2ccccc2F)C(C(=O)OC)=C1C | [C][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][C] | N14C(=O)NC5C(C3=O)=C1C.c15ccccc1F.CC4.O3C |
3392 | CCN1C(=O)NC(c2cccc(F)c2)C(C(=O)OC)=C1C | [C][C][N][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][C] | N14C(=O)NC5C(C3=O)=C1C.c15cccc(F)c1.CC4.O3C |
3393 | Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | c17cccc(S5(=O)=O)c1.Cc1ccc6cc1.N15CCCC1.C47=O.N46 |
3395 | CCN1C(=O)NC(c2cccnc2)C(C(=O)OC)=C1C | [C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][P][C] | N14C(=O)NC5C(C3=O)=C1C.c15cccnc1.CC4.O3C |
3396 | COC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(F)F)cc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | C2(=O)C1=C(C)NC(=O)NC14.c14ccc3cc1.O3C(F)F.CO2 |
3397 | COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCC(F)(F)F)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][=Branch1] | C16NC(=O)NC(C)=C1C3=O.c15cccc6c1.C4C(F)(F)F.CO5.O34 |
3398 | CSc1nc(C2CC2)cc(-c2ccco2)c1C#N | [C][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][C][#N] | c13nc4cc5c1C#N.c15ccco1.C14CC1.CS3 |
3399 | COC(=O)C1=C(C)NC(=O)NC1c1cccc(F)c1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C2(=O)C1=C(C)NC(=O)NC13.c13cccc(F)c1.CO2 |
3400 | CCSc1nc(C2CC2)cc(-c2ccco2)c1C#N | [C][C][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][C][#N] | c14nc5cc6c1C#N.c16ccco1.C15CC1.CC3.S34 |
3401 | CC(=O)c1cc2cc(Br)ccc2oc1=O | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O] | c13cc2cc(Br)ccc2oc1=O.CC3=O |
3402 | CS(=O)(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.c16ccccc1.CS5(=O)=O.N345.C36.C47 |
3403 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(C(F)(F)F)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | C2(=O)C1=C(C)NC(=O)NC15.c15ccc4cc1.C4(F)(F)F.CC3.O23 |
3404 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(F)F)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | C2(=O)C1=C(C)NC(=O)NC15.c15ccc4cc1.O4C(F)F.CC3.O23 |
3405 | CC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][Ring1][N][=O] | c13cc2cc(Cl)cc(Cl)c2oc1=O.CC3=O |
3406 | COc1ccc(-c2cc(C3CC3)nc3sc(C(N)=O)c(N)c23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][N][C][Ring1][S][=Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | c17cc6nc2sc5c(N)c12.c14ccc7cc1.C16CC1.C5(N)=O.CO4 |
3407 | O=S(=O)(c1cccc2cccnc12)N1CCc2ccccc21 | [O][=S][=Branch1][C][=O][Branch1][#C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | O=S3(=O)c1cccc2cccnc12.N13CCc2ccccc21 |
3410 | CC12CCC(C(=O)Nc3nccs3)(CC1=O)C2(C)C | [C][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][Branch1][=Branch1][C][C][Ring1][=C][=O][C][Ring1][S][Branch1][C][C][C] | CC12CCC6(CC1=O)C2(C)C.c15nccs1.C46=O.N45 |
3411 | Cc1nc2cc(NC(=O)c3ccc4c(c3)OCCO4)ccc2s1 | [C][C][=N][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | Cc1nc2cc6ccc2s1.c17ccc2c(c1)OCCO2.C57=O.N56 |
3412 | O=C(OCc1nc2ccccc2s1)c1ccc2c(c1)OCCO2 | [O][=C][Branch1][S][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c16nc2ccccc2s1.O=C35.O34.C46 |
3413 | CCOC(=O)Cc1csc2nc3sc(C)c(C)c3c(=O)n12 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][#C][Ring1][N] | c16csc2nc3sc(C)c(C)c3c(=O)n12.C4(=O)C6.CC5.O45 |
3414 | Cc1cc(C)c(C#N)c(SC2CCCCC2=O)n1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch1][O][S][C][C][C][C][C][C][Ring1][=Branch1][=O][=N][Ring1][P] | Cc1cc(C)c(C#N)c3n1.C14CCCCC1=O.S34 |
3415 | Cc1cccc(Cn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2] | n15c4nc2c1c(=O)[nH]c(=O)n2C.Cc1cccc6c1.N14CCCC1.C56 |
3416 | Cc1cccc(Cn2c(N(C)C)nc3c2c(=O)n(C)c(=O)n3C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][S][C][N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] | n15c4nc2c1c(=O)n(C)c(=O)n2C.Cc1cccc6c1.N4(C)C.C56 |
3417 | Cn1c(=O)c2c(nc(N3CCCC3)n2Cc2ccccc2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)c2c(nc4n25)n(C)c1=O.c16ccccc1.N14CCCC1.C56 |
3418 | O=C(CSc1nc2ccccc2[nH]1)N1CCOCC1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c15nc2ccccc2[nH]1.N13CCOCC1.O=C3C4.S45 |
3419 | CC(C)CCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C | [C][C][Branch1][C][C][C][C][N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c3nc2c1c(=O)[nH]c(=O)n2C.CC(C)CC4.N13CCCC1 |
3420 | CC(C)CCn1c(NC2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C | [C][C][Branch1][C][C][C][C][N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n15c3nc2c1c(=O)[nH]c(=O)n2C.C14CCCCC1.CC(C)CC5.N34 |
3421 | CCC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1 | [C][C][C][Branch1][C][C][N][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c14nc2c(c(=O)[nH]c(=O)n2C)n15.c16cccc(C)c1.CCC3C.N34.C56 |
3422 | CCOC(=O)C1=C(C)NC(=O)C1CC(=O)Nc1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C1=C(C)NC(=O)C16.c15ccccc1.C6C3=O.CC4.O24.N35 |
3423 | CC(C)CCn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C | [C][C][Branch1][C][C][C][C][N][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n15c4nc2c1c(=O)[nH]c(=O)n2C.CC(C)CC5.c16ccco1.N34.C36 |
3424 | C=C(C)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C | [C][=C][Branch1][C][C][C][N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c3nc2c1c(=O)[nH]c(=O)n2C.N13CCCC1.C=C(C)C4 |
3425 | CC(C)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C | [C][C][Branch1][C][C][C][N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c3nc2c1c(=O)[nH]c(=O)n2C.N13CCCC1.CC(C)C4 |
3426 | CCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C | [C][C][N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n14c3nc2c1c(=O)n(C)c(=O)n2C.N13CCCC1.CC4 |
3427 | Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2CC(O)CO | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][Branch1][C][O][C][O] | Cn1c(=O)[nH]c(=O)c2c1nc3n24.N13CCCC1.C4C(O)CO |
3428 | Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2CC(O)CO | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][N][C][C][Branch1][C][O][C][O] | Cn1c(=O)[nH]c(=O)c2c1nc4n25.c16ccco1.C5C(O)CO.N34.C36 |
3431 | CC(C)Cn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C | [C][C][Branch1][C][C][C][N][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n15c4nc2c1c(=O)[nH]c(=O)n2C.c16ccco1.CC(C)C5.N34.C36 |
3432 | Cc1cc(C)n(C(=O)CCNC(=O)c2ccccc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n(C(=O)CC4)n1.c15ccccc1.C35=O.N34 |
3433 | COc1cc(C(=O)Nc2ccc3[nH]nnc3c2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c15cc9cc6c17.c18ccc2[nH]nnc2c1.C49=O.CO5.N48.O6C.O7C |
3434 | Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2[nH]nnc2c1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c14ccc2[nH]nnc2c1.Cc1onc6c15.c16ccccc1.C35=O.N34 |
3435 | Cc1sc(NC(=O)c2ccccc2)c(C(=O)N2CCCCC2)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][C][Ring1][=Branch1][C][=Ring2][Ring1][=Branch1][C] | Cc1sc5c7c1C.c16ccccc1.N14CCCCC1.C36=O.C47=O.N35 |
3436 | Cc1nc2cc(Cl)ccc2c(=O)n1-c1ccncc1 | [C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1nc2cc(Cl)ccc2c(=O)n13.c13ccncc1 |
3437 | Cc1nc2cc(Cl)ccc2c(=O)n1-c1cccnc1 | [C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1nc2cc(Cl)ccc2c(=O)n13.c13cccnc1 |
3439 | Cc1nc2cc(Cl)ccc2c(=O)n1CC1CCCO1 | [C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][C][C][C][O][Ring1][Branch1] | Cc1nc2cc(Cl)ccc2c(=O)n13.C14CCCO1.C34 |
3442 | Cc1cc(C)c(C(N)=O)c(SCC(=O)c2ccccc2)n1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc(C)c4c6n1.c15ccccc1.C3C5=O.C4(N)=O.S36 |
3443 | CN(C)c1ccc(C(=O)n2nnc3ccccc32)cc1 | [C][N][Branch1][C][C][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] | C5(=O)n1nnc2ccccc21.c14ccc5cc1.CN4C |
3444 | Cc1cccc(NC(=O)c2cc(Cl)ccc2Cl)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][P] | c15cc(Cl)ccc1Cl.Cc1cccc4n1.C35=O.N34 |
3445 | COc1ccc(-c2nc3n(n2)C(=O)CC(c2ccco2)S3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c16nc2n(n1)C(=O)CC5S2.c14ccc6cc1.c15ccco1.CO4 |
3446 | Cc1ccnc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1 | [C][C][=C][C][=N][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.Cc1ccnc5c1.C4(=O)C6.N45 |
3447 | Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | Cn1c(=O)c2c(ncn25)n(C)c1=O.c14ccccc1.C5C3=O.N34 |
3451 | Cc1ccc(N(CC(N)=O)S(=O)(=O)c2ccccc2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | S4(=O)(=O)c1ccccc1.Cc1ccc5c(C)c1.C3C(N)=O.N345 |
3452 | CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | S4(=O)(=O)c1ccc(Cl)cc1.c15ccc6c(C)c1.CC3=O.N35.N46 |
3453 | CCOC(=O)Oc1cc2oc(=O)sc2cc1Cl | [C][C][O][C][=Branch1][C][=O][O][C][=C][C][O][C][=Branch1][C][=O][S][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][Cl] | c16cc2oc(=O)sc2cc1Cl.C34=O.CC5.O35.O46 |
3454 | COc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1 | [C][O][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] | c16nc(C)cc(C)n1.c13ccc5cc1.C5(=O)C4.CO3.S46 |
3455 | COC(=O)c1cc(C(=O)CSc2nc(C)cc(C)n2)ccc1O | [C][O][C][=Branch1][C][=O][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][=C][Ring2][Ring1][C][O] | c15cc6ccc1O.c17nc(C)cc(C)n1.C6(=O)C4.C35=O.CO3.S47 |
3456 | Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(N)c1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=C][Ring2][Ring1][C] | S3(=O)(=O)c1ccc(Cl)cc1.Cc1ccc4c(N)c1.N34 |
3460 | COC(=O)c1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1 | [C][O][C][=Branch1][C][=O][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][=C][Ring2][Ring1][Ring1] | c19cc5cc6c1.c18ccc7cc1.C38=O.C49=O.CO3.N47.O5C.O6C |
3461 | CCOC(=O)N1CCN(C(=O)c2ccc(OC(C)=O)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | N15CCN6CC1.c19ccc8cc1.C35=O.C69=O.C4(C)=O.CC7.O37.O48 |
3462 | CCOc1ccc(NC(=O)c2ccc(NC(C)=O)cc2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.c19ccc8cc1.C39=O.C4(C)=O.CC5.O56.N37.N48 |
3463 | CC(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2] | c16ccc8cc1.N15CCN7CC1.c17ccccc1.CC4=O.C58=O.N46 |
3464 | O=C(Nc1ccc(F)cc1F)c1c(F)cccc1F | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c13ccc(F)cc1F.c14c(F)cccc1F.O=C24.N23 |
3465 | CCOC(=O)N1CCN(C(=O)Cc2ccccc2OC)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][P] | N14CCN5CC1.c18ccccc17.C5(=O)C8.C34=O.CC6.O36.O7C |
3466 | CC(C)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | [C][C][Branch1][C][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] | n15cnc2c1c(=O)n(C)c(=O)n2C.C3(=O)C5.CC4C.N34 |
3470 | CCc1ccc2c(c1)C(O)(CC(=O)c1ccc(OC)cc1)C(=O)N2 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1] | c15ccc2c(c1)C(O)(CC4=O)C(=O)N2.c14ccc3cc1.CC5.O3C |
3471 | COc1ccc(NC(=O)c2ccc(C)cc2N)c(N)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][Branch1][C][N][=C][Ring2][Ring1][C] | c14ccc5c(N)c1.c16ccc(C)cc1N.C36=O.CO4.N35 |
3472 | CCOC(=O)c1cc(CC)sc1NC(=O)c1cccs1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][Ring1][C][C][S][C][=Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c17cc8sc15.c16cccs1.C27=O.C36=O.CC4.O24.C8C.N35 |
3473 | COC(=O)c1cc(NC(=O)CC(C)C)cc(C(=O)OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][P] | c16cc5cc7c1.C4(=O)CC(C)C.C26=O.C37=O.CO2.N45.O3C |
3477 | Cc1ccccc1N(CC(=O)N1CCOCC1)S(C)(=O)=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccccc15.N12CCOCC1.C3C2=O.S4(C)(=O)=O.N345 |
3478 | COC(=O)c1cc(NC(=O)c2cnccn2)cc(C(=O)OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring1] | c18cc6cc9c1.c17cnccn1.C38=O.C57=O.C49=O.CO3.N56.O4C |
3479 | COc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][C][=C][Ring2][Ring1][Branch1] | c15ccc6cc1.c17c8noc1C.c18ccccc1.C47=O.CO5.N46 |
3480 | NC(=O)c1ccccc1NCC(=O)c1ccc(Cl)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccccc13.c15ccc(Cl)cc1.C2C5=O.NC4=O.N23 |
3481 | Cc1cc(NC(=O)c2c(-c3ccccc3Cl)noc2C)no1 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][C][=Ring1][N][C][=N][O][Ring2][Ring1][Branch1] | c16c7noc1C.c17ccccc1Cl.Cc1cc5no1.C46=O.N45 |
3486 | Nc1cc(C(F)(F)F)ccc1NCc1ccccc1 | [N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1cc4ccc13.c15ccccc1.C4(F)(F)F.N23.C25 |
3489 | COc1ccc(C(=O)Nc2cc(C)on2)cc1OC | [C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring1][#C][O][C] | c14ccc7cc15.c16cc(C)on1.C37=O.CO4.N36.O5C |
3490 | NS(=O)(=O)c1ccc(CNC(=O)Cc2cccs2)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S] | NS(=O)(=O)c1ccc6cc1.c15cccs1.C3(=O)C5.C46.N34 |
3491 | COc1cccc(OC)c1C(=O)Nc1cc(C)ccn1 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1] | c13cccc4c16.c15cc(C)ccn1.C26=O.CO3.O4C.N25 |
3492 | Cc1ccc2c(Cl)c(C(=O)NCc3ccncc3)sc2c1 | [C][C][=C][C][=C][C][Branch1][C][Cl][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Cc1ccc2c(Cl)c6sc2c1.c17ccncc1.C46=O.N45.C57 |
3494 | Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)o1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N][O][Ring2][Ring1][Ring2] | c17ccc(F)cc1.Cc1ccc6o1.c15nc7cs1.C46=O.N45 |
3496 | CCC1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1 | [C][C][C][C][C][C][=C][Branch2][Ring1][=Branch2][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=N][C][Branch1][C][N][=O][C][Ring2][Ring1][Ring2] | C18CCc2c(sc5c27)C1.c16cccs1.C46=O.C7(N)=O.CC8.N45 |
3498 | COc1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c14ccc2nc6sc2c1.S5(=O)(=O)c1ccc(F)cc1.CO4.N56 |
3499 | Nc1ncc(-c2nnnn2-c2ccccc2)c(-c2ccccc2)n1 | [N][C][=N][C][=C][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | Nc1ncc4c5n1.c14nnnn13.c13ccccc1.c15ccccc1 |
3500 | Cc1nc(N)ncc1-c1nnnn1-c1ccc(Cl)cc1 | [C][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cc1nc(N)ncc13.c12ccc(Cl)cc1.c13nnnn12 |
3501 | COc1ccc2nc(NS(C)(=O)=O)sc2c1 | [C][O][C][=C][C][=C][N][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][S][C][Ring1][#Branch2][=C][Ring1][=C] | c13ccc2nc5sc2c1.S4(C)(=O)=O.CO3.N45 |
3502 | CC(C)C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C] | c16nc2ncccc2o1.c15ccc6cc1.CC(C)C4=O.N45 |
3503 | Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)C(C)C | [C][C][=C][C][=C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][C][C][C] | c16nc2ncccc2o1.Cc1ccc6cc15.C4(=O)C(C)C.N45 |
3504 | COc1ccc2nc(NS(=O)(=O)Cc3ccccc3)sc2c1 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c14ccc2nc6sc2c1.c17ccccc1.S5(=O)(=O)C7.CO4.N56 |
3505 | COC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(F)F)c(OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][Ring1][O][C][=C][Ring1][N] | C2(=O)C1=C(C)NC(=O)NC15.c15ccc3c4c1.O3C(F)F.CO2.O4C |
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