ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
4374 | CCC(=O)Nc1ccc(-c2nnc(C(F)(F)F)o2)cc1C | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][=Branch2][C][=C][Ring1][#C][C] | c14ccc6cc1C.c16nnc5o1.CCC3=O.C5(F)(F)F.N34 |
4375 | CC(=O)Nc1cccc(NC(=O)c2c(-c3ccccc3)noc2C)c1 | [C][C][=Branch1][C][=O][N][C][=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][Ring2][Ring1][Branch1] | c16cccc7c1.c18c9noc1C.c19ccccc1.CC4=O.C58=O.N46.N57 |
4376 | COC(=O)C1=C(C)NC(=O)CC1c1ccccc1C | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | C2(=O)C1=C(C)NC(=O)CC13.c13ccccc1C.CO2 |
4378 | Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(C(N)=O)cc1 | [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][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | Cc1onc7c15.c14ccc6cc1.c17ccccc1.C35=O.C6(N)=O.N34 |
4379 | Cc1nnc(NC(=O)c2c(-c3ccccc3)noc2C)s1 | [C][C][=N][N][=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][S][Ring2][Ring1][Ring2] | c16c7noc1C.Cc1nnc5s1.c17ccccc1.C46=O.N45 |
4380 | Cc1nnc2c3cnn(-c4ccccc4)c3ncn12 | [C][C][=N][N][=C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][=C][N][Ring2][Ring1][C][Ring1][#C] | Cc1nnc2c3cnn5c3ncn12.c15ccccc1 |
4381 | Cc1cc(NC(=O)c2c(-c3ccccc3)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][=N][O][C][=Ring1][O][C][=N][O][Ring2][Ring1][Ring2] | c16c7noc1C.Cc1cc5no1.c17ccccc1.C46=O.N45 |
4382 | CCOC(=O)C1CCCN(C(=O)c2c(-c3ccccc3)noc2C)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][C][Ring2][Ring1][Ring2] | C17CCCN5C1.c18c9noc1C.c19ccccc1.C47=O.C58=O.CC6.O46 |
4383 | CCc1nnc2c3c4c(sc3ncn12)CCCC4 | [C][C][C][=N][N][=C][C][C][=C][Branch1][N][S][C][=Ring1][Branch1][N][=C][N][Ring1][N][Ring1][=Branch2][C][C][C][C][Ring1][O] | c15nnc2c3c4c(sc3ncn12)CCCC4.CC5 |
4384 | CCc1nnc2c3cnn(-c4ccccc4)c3ncn12 | [C][C][C][=N][N][=C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][=C][N][Ring2][Ring1][C][Ring1][#C] | c15nnc2c3cnn6c3ncn12.c16ccccc1.CC5 |
4385 | Cc1cc(C)n(-c2ncnc3sc4c(c23)CCCC4)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][=Ring2][Ring1][Ring1] | c15ncnc2sc3c(c12)CCCC3.Cc1cc(C)n5n1 |
4386 | Cc1cc(N)n(-c2ncnc3sc4c(c23)CCCC4)n1 | [C][C][C][=C][Branch1][C][N][N][Branch2][Ring1][=Branch1][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][=Ring2][Ring1][Ring1] | c15ncnc2sc3c(c12)CCCC3.Cc1cc(N)n5n1 |
4387 | CCOC(=O)c1c(C)n(C2CC2)c2ccc(O)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][=C][Ring1][#Branch1] | c15c(C)n6c2ccc(O)cc12.C35=O.C16CC1.CC4.O34 |
4388 | O=C1Nc2ccc(F)cc2C1(O)Cc1ccncc1 | [O][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][Branch1][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | O=C1Nc2ccc(F)cc2C1(O)C3.c13ccncc1 |
4389 | N#Cc1nc(-c2ccccc2)oc1NCc1ccco1 | [N][#C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][N][C][C][=C][C][=C][O][Ring1][Branch1] | N#Cc1nc6oc14.c16ccccc1.c15ccco1.N34.C35 |
4390 | O=C1Nc2ccc(Br)cc2C1(O)Cc1ccccn1 | [O][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][Branch1][C][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=C1Nc2ccc(Br)cc2C1(O)C3.c13ccccn1 |
4391 | O=C1Nc2ccc(Br)cc2C1(O)Cc1ccncc1 | [O][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][Branch1][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | O=C1Nc2ccc(Br)cc2C1(O)C3.c13ccncc1 |
4392 | Cc1cc(C)n2nc(S(=O)(=O)Nc3cccc(F)c3)nc2n1 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2nc(S4(=O)=O)nc2n1.c15cccc(F)c1.N45 |
4393 | CCOC(=O)c1c(C)n(C2CC2)c2ccc(OC)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#C][Ring1][Branch2] | c16c(C)n7c2ccc5cc12.C36=O.C17CC1.CC4.O34.O5C |
4394 | O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1ccco1 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | c14nc2c(s1)CCc1ccccc1-2.c15ccco1.O=C35.N34 |
4395 | O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1ccco1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][O][Ring1][Branch1] | c14nc2c(s1)Cc1ccccc1-2.c15ccco1.O=C35.N34 |
4396 | COc1ccc2c(c1)CCc1sc(NC(=O)c3ccco3)nc1-2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][=N][Ring2][Ring1][C] | c15ccc2c(c1)CCc1sc6nc1-2.c17ccco1.C47=O.CO5.N46 |
4398 | Cn1cc(C(=O)Nc2cc(F)ccc2F)c(C(F)(F)F)n1 | [C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][Ring2] | c14cc(F)ccc1F.Cn1cc5c6n1.C6(F)(F)F.C35=O.N34 |
4399 | CCCc1nn(C(=O)c2ccco2)cc1C(=O)OCC | [C][C][C][C][=N][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][O][C][C] | c17nn(C5=O)cc16.c15ccco1.CCC7.C36=O.O34.C4C |
4400 | CCOC(=O)c1cn(C(=O)c2ccco2)nc1C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][=C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][N][C][Branch1][C][F][Branch1][C][F][F] | c16cn(C5=O)nc17.c15ccco1.C7(F)(F)F.C36=O.CC4.O34 |
4401 | COC(=O)c1ccc(CSc2nnc(C)s2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][=C] | c15ccc6cc1.c17nnc(C)s1.C35=O.CO3.C46.S47 |
4402 | CCCc1c(C(=O)Nc2ccc(Cl)cc2)cnn1C | [C][C][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][N][Ring1][#C][C] | c16c5cnn1C.c14ccc(Cl)cc1.CCC6.C35=O.N34 |
4403 | CCCc1c(C(=O)Nc2cc(F)ccc2F)cnn1C | [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][C][=N][N][Ring1][S][C] | c14cc(F)ccc1F.c16c5cnn1C.CCC6.C35=O.N34 |
4404 | Cc1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | c16nc2ccccc2s1.Cc1ccc7cc1.N15CCN6CC1.C57=O |
4406 | O=C(NC=Cc1ccsc1)Nc1ccc(F)cc1 | [O][=C][Branch1][O][N][C][=C][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N2C=Cc1ccsc1.c14ccc(F)cc1.O=C23.N34 |
4407 | CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C] | S4(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C.c15ccccc1.CN34.C35 |
4408 | O=c1c2ccccc2nc(-c2ccccn2)n1-c1ccccc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c2ccccc2nc4n13.c14ccccn1.c13ccccc1 |
4409 | COc1ccc(OC)c(NS(=O)(=O)c2ccc(F)c(C)c2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | S5(=O)(=O)c1ccc(F)c(C)c1.c13ccc4c6c1.CO3.O4C.N56 |
4410 | O=C(NC=Cc1ccco1)Nc1cccc(Cl)c1 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | N2C=Cc1ccco1.c14cccc(Cl)c1.O=C23.N34 |
4411 | O=C(NC=Cc1ccco1)Nc1ccc(F)cc1F | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | N2C=Cc1ccco1.c14ccc(F)cc1F.O=C23.N34 |
4412 | O=C(c1cc(Br)cc(Br)c1)N1CCCC1 | [O][=C][Branch1][#C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1] | c13cc(Br)cc(Br)c1.N12CCCC1.O=C23 |
4413 | COC(=O)c1sccc1S(=O)(=O)Nc1ccc(F)cc1 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15sccc1S3(=O)=O.c14ccc(F)cc1.C25=O.CO2.N34 |
4414 | COc1cc(NS(=O)(=O)c2ccc(F)c(C)c2)cc(OC)c1 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | S5(=O)(=O)c1ccc(F)c(C)c1.c13cc4cc6c1.CO3.N56.O4C |
4415 | NC(=O)c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | S4(=O)(=O)c1cccc2cccnc12.c16cccc5c1.NC6=O.N45 |
4416 | CCOC(=O)C(C)Sc1nnnn1-c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nnnn15.c15ccccc1.C2(=O)C4C.CC3.O23.S46 |
4419 | CCOC(=O)c1cnn(C)c1NC(=O)c1ccc(Cl)cc1Cl | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c17ccc(Cl)cc1Cl.c16cnn(C)c15.C26=O.C37=O.CC4.O24.N35 |
4420 | CCOC(=O)c1cnn(C)c1NS(=O)(=O)c1ccc(Cl)cc1 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(Cl)cc1.c16cnn(C)c15.C26=O.CC3.O23.N45 |
4421 | Cc1ccc(N2CCN(S(=O)(=O)N3CCCCC3)CC2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | N14CCN(S(=O)(=O)N2CCCCC2)CC1.Cc1ccc4c(C)c1 |
4422 | O=C(Nc1ccc(OC(=O)N2CCCC2)cc1)N1CCOCC1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | c18ccc7cc1.N15CCOCC1.N16CCCC1.O=C45.C36=O.N48.O37 |
4423 | O=C(N1CCCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | S5(=O)(=O)c1ccccc1.N14CCN5CC1.N13CCCC1.O=C34 |
4424 | CNS(=O)(=O)c1ccc(NC(=O)C2CC3C=CC2C3)cc1 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring1][S] | S5(=O)(=O)c1ccc6cc1.C17CC2C=CC1C2.C47=O.CN5.N46 |
4425 | CNS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C] | S4(=O)(=O)c1ccc5cc1.c16cccs1.C3(=O)C6.CN4.N35 |
4426 | CNS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C] | S4(=O)(=O)c1ccc5cc1.c16ccccn1.C36=O.CN4.N35 |
4427 | CN(C)S(=O)(=O)c1ccc(NC(=O)C2CC3C=CC2C3)cc1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring1][S] | S5(=O)(=O)c1ccc6cc1.C17CC2C=CC1C2.CN5C.C47=O.N46 |
4428 | Cc1ccc(N2C(=O)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1C | [C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=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][#Branch1][C] | Cc1ccc(N2C(=O)Cn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1C |
4429 | CN(C)S(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C] | S4(=O)(=O)c1ccc5cc1.c16cccs1.C3(=O)C6.CN4C.N35 |
4430 | Cn1c(=O)c2c(nc3n2CC(=O)N3c2ccccc2F)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c2c(nc3n2CC(=O)N3c2ccccc2F)n(C)c1=O |
4431 | CN(C)S(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | S4(=O)(=O)c1ccc5cc1.c16ccc(F)cc1.C3(=O)C6.CN4C.N35 |
4435 | CCNS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C] | S5(=O)(=O)c1ccc6cc1.c17ccccn1.C37=O.CC4.N45.N36 |
4436 | CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccnc2)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] | S6(=O)(=O)c1ccc7cc1.c18cccnc1.N456.C38=O.CC4.C5C.N37 |
4437 | CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C] | S6(=O)(=O)c1ccc7cc1.c18ccccn1.N456.C38=O.CC4.C5C.N37 |
4438 | O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccncc1 | [O][=C][Branch2][Ring1][O][N][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][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccc(S4(=O)=O)cc1.N14CCOCC1.c16ccncc1.O=C36.N35 |
4440 | CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C] | S5(=O)(=O)c1ccc6cc1.c17cccs1.C3(=O)C7.CC4C.N45.N36 |
4442 | CC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C] | S5(=O)(=O)c1ccc6cc1.c17ccccn1.CC4C.C37=O.N45.N36 |
4444 | CC(=O)Nc1cc2c(C)cc(=O)oc2c2c(OC(C)=O)coc12 | [C][C][=Branch1][C][=O][N][C][=C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][O][C][Ring2][Ring1][Ring1][=Ring1][=Branch2] | c16cc2c(C)cc(=O)oc2c2c5coc12.CC4=O.C3(C)=O.N46.O35 |
4446 | NC(=O)CSc1ncnc2c1cnn2CCO | [N][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][O] | c15ncnc2c1cnn24.NC(=O)C3.C4CO.S35 |
4447 | O=C(CSc1ncnc2c1cnn2CCO)N1CCOCC1 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][O][N][C][C][O][C][C][Ring1][=Branch1] | c16ncnc2c1cnn25.N13CCOCC1.O=C3C4.C5CO.S46 |
4448 | O=C(CSc1ncnc2c1cnn2CCO)NCc1ccccc1 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ncnc2c1cnn26.c17ccccc1.O=C3C5.C6CO.S58.N34.C47 |
4449 | O=C(CSc1ncnc2c1cnn2CCO)NCc1ccco1 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c18ncnc2c1cnn26.c17ccco1.O=C3C5.C6CO.S58.N34.C47 |
4450 | O=C(CSc1ncnc2c1cnn2CCO)N1CCCCCC1 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][O][N][C][C][C][C][C][C][Ring1][#Branch1] | c16ncnc2c1cnn25.N13CCCCCC1.O=C3C4.C5CO.S46 |
4451 | O=C(CSc1ncnc2c1cnn2CCO)N1CCCC1 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][O][N][C][C][C][C][Ring1][Branch1] | c16ncnc2c1cnn25.N13CCCC1.O=C3C4.C5CO.S46 |
4452 | O=C(CSc1ncnc2c1cnn2CCO)Nc1ccccc1 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ncnc2c1cnn26.c15ccccc1.O=C3C4.C6CO.S47.N35 |
4454 | O=S(=O)(Nc1cccc(O)c1)c1cc(Cl)ccc1Cl | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | O=S2(=O)c1cc(Cl)ccc1Cl.c13cccc(O)c1.N23 |
4455 | CCOC(=O)c1c(C)n(CC(C)C)c2ccc(O)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#C][Ring1][#Branch1] | c15c(C)n6c2ccc(O)cc12.C6C(C)C.C35=O.CC4.O34 |
4456 | Cc1nc(N)c2cnn(CCc3ccccc3)c2n1 | [C][C][=N][C][Branch1][C][N][=C][C][=N][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][C] | Cc1nc(N)c2cnn4c2n1.c15ccccc1.C4C5 |
4457 | Cc1nc(NC(C)C)c2cnn(CCc3ccccc3)c2n1 | [C][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=C][C][=N][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][Ring2][Ring1][Branch1] | Cc1nc5c2cnn6c2n1.c17ccccc1.C4(C)C.C6C7.N45 |
4458 | CCn1c(C(O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21 | [C][C][N][C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | n16c7nc2ccccc21.c18cc3c4c5c1.C78O.CC6.O3C.O4C.O5C |
4459 | O=C(NCc1n[nH]c(=O)c2ccccc12)c1cccc(Cl)c1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16n[nH]c(=O)c2ccccc12.c15cccc(Cl)c1.O=C35.N34.C46 |
4460 | O=C(Nc1cc(N2CCOCC2)ncn1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14cc5ncn1.c16ccc(F)cc1.N15CCOCC1.O=C36.N34 |
4461 | Cc1csc2c(N3CC(C)OC(C)C3)ncnc12 | [C][C][=C][S][C][=C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][N][=C][N][=C][Ring1][P][Ring1][=C] | Cc1csc2c4ncnc12.N14CC(C)OC(C)C1 |
4462 | O=C(NC1(C(F)(F)F)OCCO1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][Ring1][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][C][O][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.C135OCCO1.C5(F)(F)F.O=C24.N23 |
4463 | Cc1csc2c(NCCc3ccccn3)ncnc12 | [C][C][=C][S][C][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][N][=C][Ring2][Ring1][C][Ring1][#C] | Cc1csc2c5ncnc12.c16ccccn1.C4C6.N45 |
4464 | CCOC(=O)N1CCN(C(=O)NC2CCCCC2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] | N14CCN5CC1.C18CCCCC1.C34=O.C56=O.CC7.O37.N68 |
4465 | COC(=O)CSc1ncnc2c(C)csc12 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][C][Branch1][C][C][=C][S][C][Ring1][#Branch2][=Ring1][=Branch1] | c15ncnc2c(C)csc12.C3(=O)C4.CO3.S45 |
4466 | Cc1csc2ncnc(Sc3ccccc3N)c12 | [C][C][=C][S][C][=N][C][=N][C][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][Ring1][=C] | Cc1csc2ncnc4c12.c15ccccc1N.S45 |
4467 | O=C(NC1CC1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Branch1][C][F][Branch1][C][F][F] | c15cnn7c16.c17ccc(Cl)cc1.C6(F)(F)F.O=C35.C14CC1.N34 |
4468 | COc1ccc(N(C(=O)C(C)C)S(=O)(=O)c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | S5(=O)(=O)c1ccccc1.c14ccc6cc1.C3(=O)C(C)C.N356.CO4 |
4469 | COc1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][C] | S5(=O)(=O)c1cccs1.c14ccc6cc1.N356.C3(C)=O.CO4 |
4470 | COc1ccc(OC)c(NC(=O)Nc2ccc(F)cc2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c15ccc6c7c1.c18ccc(F)cc1.C34=O.CO5.O6C.N37.N48 |
4471 | COC(=O)c1cnc(N2CCOCC2)nc1C(F)(F)F | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][Branch1][C][F][Branch1][C][F][F] | c15cnc4nc16.N14CCOCC1.C6(F)(F)F.C35=O.CO3 |
4472 | COC(=O)c1sccc1NS(=O)(=O)c1ccc(F)cc1 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S3(=O)(=O)c1ccc(F)cc1.c15sccc14.C25=O.CO2.N34 |
4473 | CN(C(=O)CSc1nnc(-c2ccco2)o1)c1ccccc1 | [C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nnc7o1.c15ccccc1.c17ccco1.C3(=O)C4.CN35.S46 |
4474 | Cn1cnnc1SCC(=O)Nc1ccccc1F | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1F.Cn1cnnc15.C3C2=O.S35.N24 |
4475 | Cc1c(CC(N)=O)c(=O)oc2cc(O)c(Cl)cc12 | [C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][P][Ring1][Branch2] | Cc1c3c(=O)oc2cc(O)c(Cl)cc12.C3C(N)=O |
4476 | O=C1CC2(CC(=O)Oc3cc(O)ccc32)c2ccc(O)cc2O1 | [O][=C][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring2][Ring1][=Branch1] | O=C1CC2(CC(=O)Oc3cc(O)ccc32)c2ccc(O)cc2O1 |
4478 | COC(=O)c1cnc(Nc2ccccc2)nc1C(F)(F)F | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][Branch1][C][F][Branch1][C][F][F] | c16cnc4nc17.c15ccccc1.C7(F)(F)F.C36=O.CO3.N45 |
4479 | COC(=O)c1cnc(Sc2ccccn2)nc1C(F)(F)F | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][=N][C][Branch1][C][F][Branch1][C][F][F] | c14cnc6nc15.c17ccccn1.C5(F)(F)F.C34=O.CO3.S67 |
4482 | Cc1cc(=O)oc2c1c(C)nn2-c1ccc(F)c(Cl)c1 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | Cc1cc(=O)oc2c1c(C)nn23.c13ccc(F)c(Cl)c1 |
4483 | O=C(COc1ccc2ccc(=O)oc2c1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc2ccc(=O)oc2c1.c15ccc(F)cc1.O=C5C3.O34 |
4484 | COc1cc2c(cc1OC)C(=O)N(Cc1ccc(F)cc1)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c13cc2c(cc14)C(=O)N5CC2.c16ccc(F)cc1.CO3.O4C.C56 |
4485 | COc1cc2c(cc1OC)C(=O)N(Cc1cccc(Cl)c1)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c13cc2c(cc14)C(=O)N5CC2.c16cccc(Cl)c1.CO3.O4C.C56 |
4486 | COc1cc2c(cc1OC)C(=O)N(Cc1ccc(C)cc1)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c13cc2c(cc14)C(=O)N5CC2.c16ccc(C)cc1.CO3.O4C.C56 |
4487 | O=C(Cc1ccccc1)NCC1OCCc2ccccc21 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C4C1OCCc2ccccc21.c15ccccc1.O=C3C5.N34 |
4488 | O=C(CCOc1ccccc1)NCC1OCCc2ccccc21 | [O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C6C1OCCc2ccccc21.c15ccccc1.O=C3CC4.O45.N36 |
4489 | COc1ccccc1CC(=O)NCC1OCCc2ccccc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C5C1OCCc2ccccc21.c14ccccc16.C6C3=O.CO4.N35 |
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