ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
42321 | CNC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1 | [C][N][C][=Branch1][C][=O][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] | c15ccc(S6(=O)=O)cc1.c17ccccc1.C3(=O)C4.CN3.O45.N67 |
42322 | Cc1ccc2c(c1)C(O)(C(C)C(=O)c1ccc(Cl)cc1)C(=O)N2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][Branch2][Ring1][Ring2][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1] | Cc1ccc2c(c1)C(O)(C(C)C3=O)C(=O)N2.c13ccc(Cl)cc1 |
42324 | Cc1cc(OCC(=O)Nc2cccnc2)c(C)cc1Br | [C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring2][Ring1][C][Br] | Cc1cc5c(C)cc1Br.c16cccnc1.C4C3=O.O45.N36 |
42325 | O=C1CCN(C(=O)c2ccccc2)c2ccccc2N1 | [O][=C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1] | O=C1CCN3c2ccccc2N1.c14ccccc1.C34=O |
42326 | CCC(=O)N1CC(C)C(=O)N(Cc2ccccc2)c2ccccc21 | [C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | N13CC(C)C(=O)N(C4)c2ccccc21.c14ccccc1.CCC3=O |
42327 | 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 |
42328 | Cc1cc(OCC(=O)N2CCOCC2)c(C)cc1Br | [C][C][=C][C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring1][P][Br] | Cc1cc5c(C)cc1Br.N13CCOCC1.C4C3=O.O45 |
42330 | Cc1cc(OCC(=O)N2CCCC2)c(C)cc1Br | [C][C][=C][C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Branch1][C][C][C][=C][Ring1][S][Br] | Cc1cc5c(C)cc1Br.N13CCCC1.C4C3=O.O45 |
42332 | COc1ccc(C2c3c(noc3C)CC(C)(O)C2C(C)=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][=Branch1][#Branch1][=N][O][C][=Ring1][Branch1][C][C][C][Branch1][C][C][Branch1][C][O][C][Ring1][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Branch1][O][C] | c14ccc(C2c3c(noc3C)CC(C)(O)C26)cc15.C6(C)=O.CO4.O5C |
42333 | Cc1ccc(NC(=O)CNC(=O)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.c17ccccc1.C3(=O)C5.C47=O.N36.N45 |
42334 | O=C(CSc1ccc(Cl)cc1)Nc1c[nH]c(=O)[nH]c1=O | [O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c14c[nH]c(=O)[nH]c1=O.c15ccc(Cl)cc1.O=C2C3.S35.N24 |
42335 | CCNC(=O)c1ccccc1CCc1ccccc1 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc15.c16ccccc1.C24=O.C5C6.CC3.N23 |
42336 | Cc1ccccc1OC(C)C(=O)Nc1ccccc1C(N)=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | Cc1ccccc14.c15ccccc16.C3(C)C2=O.C6(N)=O.O34.N25 |
42337 | Cc1ccccc1OC(C)C(=O)NCc1ccc2c(c1)OCO2 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.Cc1ccccc15.C4(C)C3=O.O45.N36.C67 |
42338 | COC(=O)C1=C(C)Nc2ncnn2C1c1ccc(C(F)(F)F)cc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][C][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | C3(=O)C1=C(C)Nc2ncnn2C1c1ccc4cc1.C4(F)(F)F.CO3 |
42340 | O=C(c1ccccc1CCc1ccccc1)N1CCOCC1 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c13ccccc14.c15ccccc1.N12CCOCC1.O=C23.C4C5 |
42341 | Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cccs1 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | Cc1c5cccc1Cl.c16cccs1.C2(=O)C4.C36=O.N25.N34 |
42342 | Cc1ccccc1OC(C)C(=O)Nc1ccc2c(c1)OCO2 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.Cc1ccccc15.C4(C)C3=O.O45.N36 |
42343 | COc1ccc(NC(=O)C(C)Oc2ccccc2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc8cc17.c16ccccc1C.C3(=O)C4C.CO5.N38.O46.O7C |
42344 | Cc1cc(OCC(=O)NCC2CCCO2)c(C)cc1Br | [C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Branch1][C][C][C][=C][Ring2][Ring1][C][Br] | Cc1cc5c(C)cc1Br.C17CCCO1.C4C3=O.O45.N36.C67 |
42345 | O=C(Nc1ccncc1)c1ccccc1CCc1ccccc1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc15.c13ccncc1.c16ccccc1.O=C24.C5C6.N23 |
42346 | CC(=O)c1c(C)n(CC(=O)NC2CCCCC2)c2ccccc12 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | c15c(C)n6c2ccccc12.C14CCCCC1.C6C3=O.CC5=O.N34 |
42347 | CC(=O)Oc1ccc(C(=O)NCc2ccc(F)cc2)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | c15ccc7cc1.c18ccc(F)cc1.CC3=O.C47=O.O35.N46.C68 |
42349 | COc1ccccc1CC(=O)Nc1cc(Cl)ccc1O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O] | c14cc(Cl)ccc1O.c13ccccc15.C5C2=O.CO3.N24 |
42351 | CSc1nc2nc(C)cc(-c3ccccc3)n2n1 | [C][S][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][N][=Ring1][S] | c14nc2nc(C)cc5n2n1.c15ccccc1.CS4 |
42352 | Cc1ccc(SC(C)C(=O)Nc2ccncc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc6cc1.c15ccncc1.C4(C)C3=O.S46.N35 |
42353 | O=C(NCc1cccnc1)c1ccccc1CCc1ccccc1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc16.c15cccnc1.c17ccccc1.O=C24.C6C7.N23.C35 |
42354 | Cc1ccccc1OC(C)C(=O)Nc1ccc(C(N)=O)cc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | Cc1ccccc14.c15ccc6cc1.C3(C)C2=O.C6(N)=O.O34.N25 |
42356 | CSc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | c15ccc(S3(=O)=O)cc1.c14ccc(F)cc1.CS5.N34 |
42357 | CCCC(=O)Nc1ccccc1NC(=O)c1ccc(OC(C)=O)cc1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c16ccccc17.c18ccc5cc1.CCCC3=O.C48=O.C2(C)=O.N36.N47.O25 |
42359 | Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2nccs2)n1 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc6nc7n1.c15nccs1.C6(F)(F)F.C4C3=O.S47.N35 |
42360 | COc1ccc(NC(=O)c2ccc(OC(C)=O)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c15ccc8cc17.c19ccc6cc1.C49=O.C3(C)=O.CO5.N48.O36.O7C |
42361 | CC(=O)Oc1ccc(C(=O)NCCC2=CCCCC2)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][P] | C6CC1=CCCCC1.c15ccc7cc1.CC3=O.C47=O.O35.N46 |
42362 | CCN1C(=O)C(O)(c2c[nH]c3ccccc23)c2cc(Cl)ccc21 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1] | CCN1C(=O)C(O)(c2c[nH]c3ccccc23)c2cc(Cl)ccc21 |
42363 | COc1ccc(NC(=O)c2ccc(OC(C)=O)cc2)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][Cl] | c15ccc7cc1Cl.c18ccc6cc1.C48=O.C3(C)=O.CO5.N47.O36 |
42364 | COc1c(Cl)cc(C(=O)Nc2cc(C)on2)cc1Cl | [C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring1][S][Cl] | c14c(Cl)cc6cc1Cl.c15cc(C)on1.C36=O.CO4.N35 |
42366 | COc1ccc(NC(=O)CNC(=O)c2ccco2)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C][Cl] | c15ccc7cc1Cl.c18ccco1.C3(=O)C6.C48=O.CO5.N37.N46 |
42367 | CC(=O)Oc1ccc(C(=O)NCc2nc(-c3ccccc3)no2)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c16ccc8cc1.c19nc%10no1.c1%10ccccc1.CC4=O.C58=O.O46.N57.C79 |
42368 | CC(=O)Oc1ccc(-c2nc(-c3ccccn3)no2)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring1][P] | c15ccc7cc1.c17nc6no1.c16ccccn1.CC4=O.O45 |
42369 | COc1ccc(NC(=O)CNC(=O)c2cccs2)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][C][Cl] | c15ccc7cc1Cl.c18cccs1.C3(=O)C6.C48=O.CO5.N37.N46 |
42370 | CCOc1ccccc1-c1nc2ccc(OC(C)=O)cc2c(=O)o1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][Ring1][#C] | c17nc2ccc6cc2c(=O)o1.c15ccccc17.C3(C)=O.CC4.O45.O36 |
42371 | COC(=O)C1CCN(C(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1] | C126CCC(C)(C(=O)O1)C2(C)C.C17CCN5CC1.C47=O.C56=O.CO4 |
42372 | O=C(c1cccs1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C] | N13CCN(S(=O)(=O)N2CCOCC2)CC1.c14cccs1.O=C34 |
42374 | COc1cc(C2CC(=O)Nc3cc(OC)c(OC)cc32)ccc1O | [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][#C][=C][C][=C][Ring2][Ring1][Branch1][O] | c14cc(C2CC(=O)Nc3cc5c6cc32)ccc1O.CO4.O5C.O6C |
42375 | O=C(NCc1cccs1)c1nn2cccnc2c1Cl | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][N][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][Cl] | c15nn2cccnc2c1Cl.c16cccs1.O=C35.N34.C46 |
42376 | COc1cc(C)c(C)cc1S(=O)(=O)NC1CCCC1 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c12cc(C)c(C)cc1S3(=O)=O.C14CCCC1.CO2.N34 |
42378 | O=C(NCC1CCCO1)c1cnn2c(C(F)F)cc(C3CC3)nc12 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][C][=N][N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=Ring1][#C][Ring1][N] | c16cnn2c8cc9nc12.C17CCCO1.O=C46.C8(F)F.C19CC1.N45.C57 |
42379 | Nc1nonc1-c1nnnn1CC(=O)N1CCOCC1 | [N][C][=N][O][N][=C][Ring1][Branch1][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Nc1nonc14.c14nnnn13.N12CCOCC1.C3C2=O |
42380 | COC(=O)c1cc(OC)c(Br)c(OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][Br][C][Branch1][Ring1][O][C][=C][Ring1][O] | c15cc3c(Br)c4c1.C25=O.CO2.O3C.O4C |
42381 | COc1ccc(F)cc1S(=O)(=O)N1CC(C)CC(C)C1 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2] | c12ccc(F)cc1S3(=O)=O.N13CC(C)CC(C)C1.CO2 |
42382 | COc1cc(S(=O)(=O)N2CC(C)CC(C)C2)ccc1F | [C][O][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][=C][C][=C][Ring1][P][F] | c13cc(S4(=O)=O)ccc1F.N14CC(C)CC(C)C1.CO3 |
42383 | CCOC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2OC)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][C][Ring2][Ring1][C] | S6(=O)(=O)c1cc(F)ccc15.C17CCN6CC1.C37=O.CC4.O34.O5C |
42384 | O=C(Nc1ccc2c(c1)OCO2)c1nn2cccnc2c1Cl | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][N][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][Cl] | c15nn2cccnc2c1Cl.c14ccc2c(c1)OCO2.O=C35.N34 |
42385 | Clc1ccc(-c2noc(-c3cccnc3)n2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P] | Clc1ccc4cc1.c14noc5n1.c15cccnc1 |
42387 | COc1cc(C)c(S(=O)(=O)NCc2cccs2)cc1C | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P][C] | c13cc(C)c(S5(=O)=O)cc1C.c16cccs1.CO3.N45.C46 |
42388 | Cc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccc(Cl)cc32)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | C4(=O)CC1(O)C(=O)N(C)c2ccc(Cl)cc21.Cc1ccc4c(C)c1 |
42389 | Cc1ccc(NC(=O)NCCc2ccncc2)cc1 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc6cc1.c17ccncc1.C34=O.C5C7.N36.N45 |
42390 | Cc1ccc(-c2cn(S(=O)(=O)c3ccc(F)cc3)nc2N)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][#C][N][C][=C][Ring2][Ring1][=Branch1] | c14cn(S(=O)(=O)c2ccc(F)cc2)nc1N.Cc1ccc4cc1 |
42392 | COc1ccc(Cl)cc1C1CC(=O)Nc2cc3c(cc21)OCCO3 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][O][C][C][O][Ring1][Branch2] | c14ccc(Cl)cc1C1CC(=O)Nc2cc3c(cc21)OCCO3.CO4 |
42393 | COc1ccccc1-n1c(=O)oc2ccc(Cl)cc2c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=O] | n14c(=O)oc2ccc(Cl)cc2c1=O.c13ccccc14.CO3 |
42395 | Cc1cc(C(=O)N2CCC(C(F)(F)F)n3nccc32)on1 | [C][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][C][=C][Ring1][Branch1][Ring1][=N][O][N][=Ring2][Ring1][Ring2] | N14CCC(C(F)(F)F)n2nccc21.Cc1cc5on1.C45=O |
42396 | CCOc1ccc(S(=O)(=O)NCc2cccs2)cc1 | [C][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][S] | c14ccc(S6(=O)=O)cc1.c17cccs1.CC3.O34.N56.C57 |
42397 | CSc1ncc(Cl)c(C(=O)Nc2ccc(NC(C)=O)cc2)n1 | [C][S][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | c18ncc(Cl)c7n1.c15ccc6cc1.C37=O.C4(C)=O.CS8.N35.N46 |
42398 | CCOc1cc(S(=O)(=O)NC2CCCC2)ccc1Cl | [C][C][O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][#C][Cl] | c14cc(S5(=O)=O)ccc1Cl.C16CCCC1.CC3.O34.N56 |
42399 | COc1ccc(NC(=O)c2nc(SC)ncc2Cl)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][C][Branch1][Ring1][S][C][=N][C][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][C] | c16nc7ncc1Cl.c14ccc5cc1.C36=O.CO4.N35.S7C |
42400 | CCN1CCOC(CC(=O)Nc2cccc(F)c2)C1=O | [C][C][N][C][C][O][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][P][=O] | N15CCOC6C1=O.c14cccc(F)c1.C6C3=O.CC5.N34 |
42401 | O=C1CC(c2cc(F)ccc2F)c2cc3c(cc2N1)OCCO3 | [O][=C][C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][O][C][C][O][Ring1][=Branch2] | O=C1CC(c2cc(F)ccc2F)c2cc3c(cc2N1)OCCO3 |
42402 | Cc1cc(=O)[nH]c(N2CCN(c3ccccc3)CC2)n1 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][Ring1] | Cc1cc(=O)[nH]c4n1.N14CCN5CC1.c15ccccc1 |
42403 | Cc1cc(NC(=O)c2nn3cccnc3c2Cl)no1 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][N][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][Cl][=N][O][Ring2][Ring1][C] | c16nn2cccnc2c1Cl.Cc1cc5no1.C46=O.N45 |
42404 | Cc1cc(NC(=O)c2cc3ncc(Br)cn3n2)no1 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][N][=C][C][Branch1][C][Br][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][=N][O][Ring2][Ring1][C] | c16cc2ncc(Br)cn2n1.Cc1cc5no1.C46=O.N45 |
42405 | COc1cc(S(=O)(=O)NC2CCCC2)c(OC)cc1Cl | [C][O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring1][P][Cl] | c13cc(S5(=O)=O)c4cc1Cl.C16CCCC1.CO3.N56.O4C |
42406 | Cn1c(=O)c2c(ncn2Cc2cc(-c3ccccc3)no2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)c2c(ncn24)n(C)c1=O.c15cc6no1.c16ccccc1.C45 |
42407 | O=C(NCc1ccco1)c1cnn2c(C(F)F)cc(C3CC3)nc12 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=N][N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=Ring1][#C][Ring1][N] | c16cnn2c8cc9nc12.c17ccco1.O=C46.C8(F)F.C19CC1.N45.C57 |
42408 | COc1cc(S(=O)(=O)NC(C)C)ccc1Cl | [C][O][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][Cl] | c12cc(S4(=O)=O)ccc1Cl.C3(C)C.CO2.N34 |
42409 | CCn1cc(C(=O)OCc2ccccc2)c(=O)c2ccc(C)nc21 | [C][C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Ring2][Ring1][=Branch1] | n16cc5c(=O)c2ccc(C)nc21.c17ccccc1.C35=O.CC6.O34.C47 |
42410 | COc1ccc(C(=O)CSc2nc(SC)ns2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Ring1][S][C][=N][S][Ring1][#Branch1][C][=C][Ring1][P][O][C] | c13ccc6cc14.c17nc8ns1.C6(=O)C5.CO3.S57.S8C.O4C |
42411 | Cc1nn(CC(O)COc2ccc3c(c2)CCC3)c(C)c1C | [C][C][=N][N][Branch2][Ring1][#Branch1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][C] | c15ccc2c(c1)CCC2.Cc1nn6c(C)c1C.C6C(O)C4.O45 |
42412 | O=C(Nc1cccnc1)c1cnn2c(C(F)F)cc(C3CC3)nc12 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=N][N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=Ring1][#C][Ring1][N] | c16cnn2c7cc8nc12.c15cccnc1.O=C46.C7(F)F.C18CC1.N45 |
42415 | CCOc1cc(C)c(Cl)cc1S(=O)(=O)n1nc(C)cc1C | [C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | c13cc(C)c(Cl)cc1S(=O)(=O)n1nc(C)cc1C.CC2.O23 |
42419 | CCNC(=O)COc1ccc(OCc2ccccc2)cc1 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c16ccc7cc1.c19ccccc1.C3(=O)C4.CC8.N38.O46.O57.C59 |
42420 | Cc1nc(Nc2ncc3c(n2)CC(C)CC3=O)nc2ccccc12 | [C][C][=N][C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | c15ncc2c(n1)CC(C)CC2=O.Cc1nc4nc2ccccc12.N45 |
42421 | CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(N)=O | [C][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | c16ccc(Cl)cc1.c14ccccc15.CC3C2=O.C5(N)=O.S36.N24 |
42422 | O=C(CSc1nnc(-c2ccccc2)o1)NC1CC2CCC1C2 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | C15CC2CCC1C2.c16nnc7o1.c17ccccc1.O=C3C4.S46.N35 |
42423 | COC(=O)c1ccccc1NC(=O)c1nn2cccnc2c1Cl | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][Cl] | c16nn2cccnc2c1Cl.c17ccccc15.C37=O.C46=O.CO3.N45 |
42424 | Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1Cl | [C][C][=N][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][#C][Cl] | Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1Cl |
42425 | CCOc1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1Cl | [C][C][O][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Cl] | c14cc(S5(=O)=O)ccc1Cl.N15CCC6CC1.C6(N)=O.CC3.O34 |
42426 | COc1cc(S(=O)(=O)NC2CCCC2)ccc1Br | [C][O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][#C][Br] | c13cc(S4(=O)=O)ccc1Br.C15CCCC1.CO3.N45 |
42427 | COc1cc2c(cc1OC)C(c1sccc1C)CC(=O)N2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][P] | c13cc2c(cc14)C(c1sccc1C)CC(=O)N2.CO3.O4C |
42428 | Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)NCc1ccccc1 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1c(=O)[nH]c(=O)c2c1ncn25.c16ccccc1.C5C3=O.N34.C46 |
42432 | CC(C)CNC(=O)C1(c2ccccc2)CCOCC1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][N] | C156CCOCC1.c16ccccc1.CC(C)C4.C35=O.N34 |
42434 | COc1ccc(CC(=O)Nc2ccc3nc(C)sc3c2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][O][C] | c17ccc2nc(C)sc2c1.c15ccc8cc16.C8C4=O.CO5.N47.O6C |
42435 | COC(=O)Cn1c(=O)c(-c2ccccc2)nc2ccccc21 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | n14c(=O)c5nc2ccccc21.c15ccccc1.C3(=O)C4.CO3 |
42436 | COc1ccc(CNC(=O)Nc2ccccc2C)cc1OC | [C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C][O][C] | c15ccc9cc16.c18ccccc1C.C34=O.CO5.C79.N37.N48.O6C |
42437 | Cc1cc(-c2ccccc2C(=O)NCc2ccccc2)on1 | [C][C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring2][Ring1][Branch1] | c17ccccc15.Cc1cc7on1.c16ccccc1.C35=O.N34.C46 |
42439 | CCN(CC)C(=O)c1nn(C)c(=O)c2ccccc12 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1] | c16nn(C)c(=O)c2ccccc12.N345.C36=O.CC4.C5C |
42440 | O=C(Nc1cccnc1)c1nn2cccnc2c1Cl | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][N][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][Cl] | c15nn2cccnc2c1Cl.c14cccnc1.O=C35.N34 |
42441 | Cn1c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | Cn1c(=O)c2cc(S4(=O)=O)ccc2n(C)c1=O.N14CCCCC1 |
42443 | Nn1c(SCc2cccnc2)nnc1-c1ccccc1 | [N][N][C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nn1c5nnc16.c14cccnc1.c16ccccc1.S35.C34 |
42444 | COc1cc2c(cc1OC)C(c1ccncc1)CC(=O)N2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][P] | c13cc2c(cc14)C(c1ccncc1)CC(=O)N2.CO3.O4C |
42446 | COc1ccc(S(=O)(=O)n2cc(-c3ccc(C)cc3)c(N)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=N][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c14ccc(S(=O)(=O)n2cc5c(N)n2)cc1.c15ccc(C)cc1.CO4 |
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