ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
23479 | COc1ccc(C)cc1N(CC(=O)NC1CCCC1)S(C)(=O)=O | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c13ccc(C)cc16.C17CCCC1.C4C2=O.S5(C)(=O)=O.N456.CO3.N27 |
23480 | O=S(=O)(NCCc1ccccc1)c1ccc2c(c1)OCCO2 | [O][=S][=Branch1][C][=O][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | O=S4(=O)c1ccc2c(c1)OCCO2.c15ccccc1.C3C5.N34 |
23483 | Cc1ccc(Cl)cc1N(CC(=O)N1CCCC1)S(C)(=O)=O | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc(Cl)cc15.N12CCCC1.C3C2=O.S4(C)(=O)=O.N345 |
23484 | COC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O | [C][O][C][=Branch1][C][=O][C][N][Branch1][#C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c17cc3ccc14.C2(=O)C5.S6(C)(=O)=O.N567.CO2.O3C.O4C |
23486 | Cc1ccc(Cl)cc1N(CC(=O)N1CCOCC1)S(C)(=O)=O | [C][C][=C][C][=C][Branch1][C][Cl][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] | Cc1ccc(Cl)cc15.N12CCOCC1.C3C2=O.S4(C)(=O)=O.N345 |
23487 | COC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 | [C][O][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S5(=O)(=O)c1ccccc1.c16ccc3cc1.C2(=O)C4.N456.CO2.O3C |
23488 | CC1CCCCN1S(=O)(=O)c1ccc(C(N)=O)cc1 | [C][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | S2(=O)(=O)c1ccc3cc1.CC1CCCCN12.C3(N)=O |
23489 | COc1ccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring1][Cl] | c14ccc7cc1Cl.N13CCCC1.C5C3=O.S6(C)(=O)=O.N567.CO4 |
23491 | Cc1ccccc1N(CC(=O)NC1CCCC1)S(C)(=O)=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccccc15.C16CCCC1.C3C2=O.S4(C)(=O)=O.N345.N26 |
23492 | Cc1ccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc6c(C)c1.N13CCCC1.C4C3=O.S5(C)(=O)=O.N456 |
23493 | Cc1cc(Cl)ccc1N(CC(=O)N1CCCC1)S(C)(=O)=O | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1cc(Cl)ccc15.N12CCCC1.C3C2=O.S4(C)(=O)=O.N345 |
23496 | CNC(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O | [C][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cc(C)ccc1C.C2(=O)C3.S4(C)(=O)=O.N345.CN2 |
23497 | CS(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccc(F)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c16ccccc1.CS4(=O)=O.C3C2=O.N345.N26 |
23498 | Cc1c(Cl)cccc1N(CC(N)=O)S(C)(=O)=O | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1c4cccc1Cl.C2C(N)=O.S3(C)(=O)=O.N234 |
23500 | COC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O | [C][O][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc(Cl)cc1C.C2(=O)C3.S4(C)(=O)=O.N345.CO2 |
23501 | Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S5(=O)=O)cc1.c16ccccc1.C4C3=O.N456.N3(C)C |
23502 | O=S(=O)(Nc1cccc2ccccc12)c1ccc2c(c1)OCCO2 | [O][=S][=Branch1][C][=O][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | O=S3(=O)c1ccc2c(c1)OCCO2.c14cccc2ccccc12.N34 |
23505 | COC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O | [C][O][C][=Branch1][C][=O][C][N][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | c17ccc3c4c1.C2(=O)C5.S6(C)(=O)=O.N567.CO2.O3C.O4C |
23506 | COc1ccc(C)cc1N(CC(=O)N1CCCC1)S(C)(=O)=O | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c13ccc(C)cc16.N12CCCC1.C4C2=O.S5(C)(=O)=O.N456.CO3 |
23507 | CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | S4(=O)(=O)c1ccccc1.c16ccc5cc1.C36=O.N45C.CN3 |
23508 | Cc1cccc(C)c1NC(=O)C(C)Sc1ccccc1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cccc(C)c14.c15ccccc1.C2(=O)C3C.N24.S35 |
23509 | Cc1cc(Cl)ccc1N(CC(N)=O)S(C)(=O)=O | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1cc(Cl)ccc14.C2C(N)=O.S3(C)(=O)=O.N234 |
23510 | Cc1ccccc1NC(=O)CN(c1ccccc1F)S(C)(=O)=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccccc15.c16ccccc1F.C2(=O)C3.S4(C)(=O)=O.N346.N25 |
23512 | Cc1ccc(N(CC(=O)N2CCCCC2)S(C)(=O)=O)cc1Cl | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring2][Cl] | Cc1ccc6cc1Cl.N13CCCCC1.C4C3=O.S5(C)(=O)=O.N456 |
23514 | CCc1ccccc1NC(=O)CN(c1ccccc1)S(C)(=O)=O | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c17ccccc15.c16ccccc1.C2(=O)C3.S4(C)(=O)=O.N346.CC7.N25 |
23518 | CCOC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S] | N14CCN5CC1.c18ccc(Cl)cc1.C34=O.C56=O.CC7.O37.N68 |
23519 | COc1ccccc1NC(=O)NCc1ccccn1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccccc16.c17ccccn1.C23=O.CO4.N26.N35.C57 |
23522 | Cc1c(Cl)cccc1N(CC(=O)N1CCCC1)S(C)(=O)=O | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1c5cccc1Cl.N12CCCC1.C3C2=O.S4(C)(=O)=O.N345 |
23523 | COc1cccc(N(CC(=O)N2CCCCC2)S(C)(=O)=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring2] | c14cccc7c1.N13CCCCC1.C5C3=O.S6(C)(=O)=O.N567.CO4 |
23525 | Cc1cccc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch1] | Cc1cccc6c1.c17ccc(F)cc1.C3(=O)C4.S5(C)(=O)=O.N457.N36 |
23527 | CC(=O)Nc1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C] | S4(=O)(=O)c1cc(C)ccc1C.c15ccc6cc1.CC3=O.N35.N46 |
23528 | CCOc1ccc(S(=O)(=O)n2cc(C)nc2CC)c2ccccc12 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | c14ccc(S(=O)(=O)n2cc(C)nc25)c2ccccc12.CC3.O34.C5C |
23529 | O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCOCC1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | O=S2(=O)c1ccc3cc1.N12CCOCC1.C3(F)(F)F |
23530 | Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1Cl | [C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][Cl] | Cc1cc(S4(=O)=O)ccc1Cl.c15ccccc1.N34.C35 |
23531 | Cc1ccc(Br)cc1S(=O)(=O)Nc1ccncc1 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1ccc(Br)cc1S2(=O)=O.c13ccncc1.N23 |
23532 | CCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1 | [C][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c14ccc(S5(=O)=O)cc1.N15CCCCCC1.CC3.O34 |
23534 | CCOc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c15ccc(S(=O)(=O)n2cnc3ccccc32)cc1.CC4.O45 |
23535 | CCOc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c15ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1.CC4.O45 |
23537 | CCOc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c14ccc(S5(=O)=O)cc1.N15CCCC(C)C1.CC3.O34 |
23538 | CCOc1ccc(S(=O)(=O)N2CCCCC2C)cc1 | [C][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][Ring1][S] | c14ccc(S5(=O)=O)cc1.N15CCCCC1C.CC3.O34 |
23539 | CCOc1ccc(S(=O)(=O)N2CCCCC2CC)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][Ring1][P] | c14ccc(S5(=O)=O)cc1.N15CCCCC16.CC3.O34.C6C |
23540 | CCOc1ccc(S(=O)(=O)n2nc(C)cc2C)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][S] | c14ccc(S(=O)(=O)n2nc(C)cc2C)cc1.CC3.O34 |
23542 | COc1ccc(S(=O)(=O)N2CCOCC2)cc1C | [C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C] | c13ccc(S4(=O)=O)cc1C.N14CCOCC1.CO3 |
23546 | COc1ccc(S(=O)(=O)NCc2ccco2)cc1C | [C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][C] | c13ccc(S5(=O)=O)cc1C.c16ccco1.CO3.N45.C46 |
23547 | COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C] | c13ccc(S4(=O)=O)cc1C.N14CCC(C)CC1.CO3 |
23548 | COc1ccc(S(=O)(=O)n2nc(C)cc2C)cc1C | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][S][C] | c13ccc(S(=O)(=O)n2nc(C)cc2C)cc1C.CO3 |
23550 | C=CCn1c(SCC(=O)OCC)nc2sc(C)cc2c1=O | [C][=C][C][N][C][Branch1][#Branch2][S][C][C][=Branch1][C][=O][O][C][C][=N][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C][Ring1][P][=O] | n16c7nc2sc(C)cc2c1=O.C5C3=O.C=CC6.S57.O34.C4C |
23551 | C=CCn1c(SCC(N)=O)nc2sc(C)cc2c1=O | [C][=C][C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C][Ring1][#C][=O] | n14c5nc2sc(C)cc2c1=O.C3C(N)=O.C=CC4.S35 |
23552 | OCCN(CCO)c1ncnc2sc3c(c12)CCC3 | [O][C][C][N][Branch1][Ring2][C][C][O][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1] | c16ncnc2sc3c(c12)CCC3.OCC4.N456.C5CO |
23553 | COc1ccccc1CC(=O)Nc1nnc(C2CCCCC2)s1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | c14ccccc16.c15nnc7s1.C17CCCCC1.C6C3=O.CO4.N35 |
23554 | COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][#Branch2] | c13ccccc16.c14nnc5s1.C5C(C)(C)C.C6C2=O.CO3.N24 |
23555 | COCc1nnc(NC(=O)c2ccccc2Oc2ccccc2)s1 | [C][O][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1] | c18ccccc15.c19nnc7s1.c16ccccc1.C38=O.CO4.C49.N37.O56 |
23558 | CC(C)(C)CC(=O)Nc1nnc(C2CCCCC2)s1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | CC(C)(C)CC3=O.c14nnc5s1.C15CCCCC1.N34 |
23560 | CCC(C)(C)C(=O)Nc1nnc(CC(C)(C)C)s1 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][#Branch2] | CCC(C)(C)C2=O.c13nnc4s1.C4C(C)(C)C.N23 |
23561 | CC(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc(S4(=O)=O)cc1.N14CCC(C)CC1.CC(C)CC3=O.N35 |
23562 | CCC(C)C(=O)Nc1nnc(C2CCCCC2)s1 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | CCC(C)C3=O.c14nnc5s1.C15CCCCC1.N34 |
23563 | CCC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc(S4(=O)=O)cc1.N14CCC(C)CC1.CCC(C)C3=O.N35 |
23565 | CC(C)c1nnc(NC(=O)C2CCCCC2)s1 | [C][C][Branch1][C][C][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][=C] | c16nnc4s1.C15CCCCC1.CC6C.C35=O.N34 |
23566 | COCC(=O)Nc1nnc(C2CCCCC2)s1 | [C][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | c15nnc6s1.C16CCCCC1.C4C3=O.CO4.N35 |
23567 | COCC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c16ccc(S5(=O)=O)cc1.N15CCC(C)CC1.C4C3=O.CO4.N36 |
23568 | CC(C)(C)Cc1nnc(NC(=O)C(C)(C)C)s1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][N] | c14nnc3s1.C2(=O)C(C)(C)C.CC(C)(C)C4.N23 |
23570 | CC(C)c1nnc(NC(=O)Cc2ccc(F)cc2)s1 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][S] | c16ccc(F)cc1.c15nnc4s1.C3(=O)C6.CC5C.N34 |
23571 | O=C(Cc1ccc(F)cc1)Nc1nnc(C2CCCCC2)s1 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | c15ccc(F)cc1.c14nnc6s1.C16CCCCC1.O=C3C5.N34 |
23572 | CC(C)(C)Cc1nnc(NC(=O)Cc2ccc(F)cc2)s1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][S] | c16ccc(F)cc1.c15nnc4s1.CC(C)(C)C5.C3(=O)C6.N34 |
23573 | CC(C)(C)Cc1nnc(NC(=O)CSc2ccccc2)s1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][S] | c16nnc5s1.c17ccccc1.CC(C)(C)C6.C3(=O)C4.N35.S47 |
23575 | COc1cccc(Nc2nc(C)cc(C)c2C(N)=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][N][=O][=C][Ring2][Ring1][C] | c14nc(C)cc(C)c16.c13cccc5c1.C6(N)=O.CO3.N45 |
23576 | O=C(Cn1cnc2ccccc2c1=O)N1CCCCCC1 | [O][=C][Branch1][P][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | n14cnc2ccccc2c1=O.N13CCCCCC1.O=C3C4 |
23578 | O=C(c1ccco1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring1][P] | N14CCN(C2=NS(=O)(=O)c3ccccc32)CC1.c15ccco1.O=C45 |
23581 | CC1=CN(C2=NS(=O)(=O)c3ccccc32)C(C)(O)C1 | [C][C][=C][N][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Branch1][C][C][Branch1][C][O][C][Ring2][Ring1][C] | CC1=CN(C2=NS(=O)(=O)c3ccccc32)C(C)(O)C1 |
23582 | COc1cccc(OC)c1C(=O)Nc1ccc(Cl)cn1 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c13cccc4c16.c15ccc(Cl)cn1.C26=O.CO3.O4C.N25 |
23583 | COc1ccc(NS(=O)(=O)N(C)C)c(OC)c1 | [C][O][C][=C][C][=C][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring1][#C] | c12ccc4c3c1.N4S(=O)(=O)N(C)C.CO2.O3C |
23584 | COc1cc(SC)ccc1C(=O)N1CCCC1 | [C][O][C][=C][C][Branch1][Ring1][S][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c13cc5ccc14.N12CCCC1.C24=O.CO3.S5C |
23585 | COc1cc(SC)ccc1C(=O)N1CCC(C)CC1 | [C][O][C][=C][C][Branch1][Ring1][S][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | c13cc5ccc14.N12CCC(C)CC1.C24=O.CO3.S5C |
23586 | Cc1nnc(NS(=O)(=O)Cc2ccccc2)s1 | [C][C][=N][N][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][S] | Cc1nnc4s1.c15ccccc1.S3(=O)(=O)C5.N34 |
23587 | O=S(=O)(Cc1ccccc1)Nc1nncs1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][S][Ring1][Branch1] | c14ccccc1.O=S2(=O)C4.c13nncs1.N23 |
23588 | CC(=O)Nc1ccc(C(=O)Nc2cc(C)on2)cc1 | [C][C][=Branch1][C][=O][N][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] | c16ccc7cc1.c15cc(C)on1.CC3=O.C47=O.N36.N45 |
23589 | COc1cccc(OC)c1C(=O)N1CCN(c2ccccc2F)CC1 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | c14cccc5c17.N13CCN6CC1.c16ccccc1F.C37=O.CO4.O5C |
23590 | CCCC(C)C(=O)Nc1nnc(C(C)(C)C)s1 | [C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2] | CCCC(C)C2=O.c13nnc4s1.C4(C)(C)C.N23 |
23591 | CC(=O)c1ccc(NC(=O)c2c(-c3ccccc3)noc2C)cc1 | [C][C][=Branch1][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] | c16ccc5cc1.c17c8noc1C.c18ccccc1.CC6=O.C47=O.N45 |
23593 | CC(C)C(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C] | c15ccc2oc6nc2c1.c16cccnc1.CC(C)C4=O.N45 |
23594 | COC(=O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C | [C][O][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n15c4nc2c1c(=O)[nH]c(=O)n2C.N14CCOCC1.C3(=O)C5.CO3 |
23595 | COC(=O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C | [C][O][C][=Branch1][C][=O][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] | n15c4nc2c1c(=O)[nH]c(=O)n2C.N14CCCCCC1.C3(=O)C5.CO3 |
23597 | Cn1c(=O)c2c(ncn2CC(=O)c2ccccc2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c(ncn24)n(C)c1=O.c13ccccc1.C4C3=O |
23598 | Cc1ccc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][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][=C][Ring2][Ring1][Ring2] | n14cnc2c1c(=O)n(C)c(=O)n2C.Cc1ccc5cc1.C45 |
23600 | C=C(C)Cn1c(SC)nc2c1c(=O)n(C)c(=O)n2C | [C][=C][Branch1][C][C][C][N][C][Branch1][Ring1][S][C][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n13c4nc2c1c(=O)n(C)c(=O)n2C.C=C(C)C3.S4C |
23601 | C=C(C)Cn1c(SCC)nc2c1c(=O)n(C)c(=O)n2C | [C][=C][Branch1][C][C][C][N][C][Branch1][Ring2][S][C][C][=N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n14c5nc2c1c(=O)n(C)c(=O)n2C.C=C(C)C4.S35.C3C |
23602 | C=C(C)Cn1c(SCC(C)C)nc2c1c(=O)n(C)c(=O)n2C | [C][=C][Branch1][C][C][C][N][C][Branch1][Branch2][S][C][C][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] | n14c5nc2c1c(=O)n(C)c(=O)n2C.C=C(C)C4.C3C(C)C.S35 |
23603 | C=C(C)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=C)C | [C][=C][Branch1][C][C][C][S][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][=Branch1][C][=C][C] | c15nc2c(c(=O)n(C)c(=O)n2C)n14.C=C(C)C3.C4C(=C)C.S35 |
23604 | C=C(C)Cn1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C | [C][=C][Branch1][C][C][C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n14c5nc2c1c(=O)n(C)c(=O)n2C.C=C(C)C4.C3C(N)=O.S35 |
23605 | C=C(C)Cn1c(SCC(=O)OC)nc2c1c(=O)n(C)c(=O)n2C | [C][=C][Branch1][C][C][C][N][C][Branch1][=Branch2][S][C][C][=Branch1][C][=O][O][C][=N][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n15c6nc2c1c(=O)n(C)c(=O)n2C.C=C(C)C5.C4C3=O.S46.O3C |
23606 | C=C(C)Cn1c(NC)nc2c1c(=O)n(C)c(=O)n2C | [C][=C][Branch1][C][C][C][N][C][Branch1][Ring1][N][C][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n14c3nc2c1c(=O)n(C)c(=O)n2C.C=C(C)C4.N3C |
23607 | CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl | [C][N][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13nc2c(c(=O)n(C)c(=O)n2C)n14.c15ccccc1Cl.CN3.C45 |
23608 | CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl | [C][C][N][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14nc2c(c(=O)n(C)c(=O)n2C)n15.c16ccccc1Cl.CC3.N34.C56 |
23609 | CN(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl | [C][N][Branch1][C][C][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13nc2c(c(=O)n(C)c(=O)n2C)n14.c15ccccc1Cl.CN3C.C45 |
23610 | CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1 | [C][S][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc2c(c(=O)n(C)c(=O)n2C)n13.c14ccccc1.CS5.C34 |
23612 | CC(C)CNC(=O)c1cccc(NC(=O)C(C)C)c1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring1][N] | c16cccc5c1.C3(=O)C(C)C.CC(C)C4.C26=O.N24.N35 |
23615 | O=C(Cc1ccc(Cl)cc1)Nc1nccs1 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=C][S][Ring1][Branch1] | c14ccc(Cl)cc1.c13nccs1.O=C2C4.N23 |
23616 | CC(C)CNC(=O)c1cccc(NC(=O)c2ccco2)c1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C] | c18cccc6c1.c17ccco1.CC(C)C5.C38=O.C47=O.N35.N46 |
23617 | Nc1cc(Br)c(N)c(Br)c1 | [N][C][=C][C][Branch1][C][Br][=C][Branch1][C][N][C][Branch1][C][Br][=C][Ring1][=Branch2] | Nc1cc(Br)c(N)c(Br)c1 |
23618 | CC(=O)Nc1ccc(NC(=O)Cc2ccccc2)c(Cl)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][P] | c15ccc6c(Cl)c1.c17ccccc1.C4(=O)C7.CC3=O.N35.N46 |
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