ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
20546 | CC(C)(C)NC(=O)N1CCN(C(=O)NC(C)(C)C)CC1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | N13CCN4CC1.CC6(C)C.C7(C)(C)C.C23=O.C45=O.N26.N57 |
20547 | CN(CCO)C(=O)COc1ccc(Cl)cc1Cl | [C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c14ccc(Cl)cc1Cl.C2(=O)C3.CN25.C5CO.O34 |
20548 | Nc1cc(NC(=O)c2cccc(Cl)c2)cc(Oc2cccnc2)c1 | [N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Nc1cc4cc6c1.c17cccc(Cl)c1.c15cccnc1.C37=O.N36.O45 |
20549 | O=S(=O)(c1ccc(Cl)cc1)N1CCOC(c2ccccc2)C1 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | O=S3(=O)c1ccc(Cl)cc1.N13CCOC4C1.c14ccccc1 |
20550 | CC(C)CC(=O)Nc1nnc(Cc2ccccc2)s1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N] | CC(C)CC3=O.c14nnc5s1.c16ccccc1.N34.C56 |
20551 | Cc1cccc(C(=O)Nc2nnc(-c3ccco3)s2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | Cc1cccc6c1.c15nnc7s1.c17ccco1.C46=O.N45 |
20553 | Cc1cc(C)nc(NCC(O)COc2ccccc2C)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | Cc1cc(C)nc6n1.c14ccccc1C.C5C(O)C3.N56.O34 |
20554 | Cc1ccccc1OCC(=O)NCc1cccnc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1ccccc14.c16cccnc1.C3C2=O.O34.N25.C56 |
20555 | Cc1ccc(OCC(=O)N(C)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.c16ccccc1.C4C3=O.N36C.O45 |
20556 | COc1c2c(nc3ccccc13)OC(C(C)(O)COC(C)=O)C2 | [C][O][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][Branch1][#C][C][Branch1][C][C][Branch1][C][O][C][O][C][Branch1][C][C][=O][C][Ring2][Ring1][Ring2] | c16c2c(nc3ccccc13)OC7C2.C7(C)(O)C5.C4(C)=O.CO6.O45 |
20558 | CC(C)OC(=O)CSc1nnc(-c2ccc(O)cc2)o1 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][N] | c17ccc(O)cc1.c16nnc7o1.C3(=O)C5.CC4C.O34.S56 |
20560 | CC(C)Cn1c(=O)c2c(nc3n2CCS3)n(C)c1=O | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][O][N][=C][N][Ring1][Branch1][C][C][S][Ring1][Branch1][N][Branch1][C][C][C][Ring1][=C][=O] | n14c(=O)c2c(nc3n2CCS3)n(C)c1=O.CC(C)C4 |
20561 | C=CCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O | [C][=C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][=C][N][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | n15c(=O)c2c(nc3n2CCCN34)n(C)c1=O.c14ccccc1.C=CC5 |
20562 | CC(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring1][P] | c16cc(Cl)ccc1C.c15ccc7cc1.CC3=O.C47=O.N35.N46 |
20563 | O=S(=O)(Nc1ccccn1)c1ccc(F)cc1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=S2(=O)c1ccc(F)cc1.c13ccccn1.N23 |
20564 | O=S(=O)(c1ccccc1)N1CCCC(C(F)(F)F)C1 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] | O=S2(=O)c1ccccc1.N12CCCC3C1.C3(F)(F)F |
20565 | Cc1nn2c(C)c(C(=O)N3CCCCC3)cnc2c1-c1ccccc1 | [C][C][=N][N][C][Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Ring1][#C][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nn2c(C)c5cnc2c16.N14CCCCC1.c16ccccc1.C45=O |
20566 | CC(=O)Nc1c(-c2ccccc2)nc2c(C)cccn12 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][S][Ring1][#Branch1] | c14c5nc2c(C)cccn12.c15ccccc1.CC3=O.N34 |
20567 | CC(=O)Nc1c(-c2ccccc2)nc2cc(C)ccn12 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][S][Ring1][#Branch1] | c14c5nc2cc(C)ccn12.c15ccccc1.CC3=O.N34 |
20568 | CC(=O)Nc1c(-c2ccccc2)nc2ccc(C)cn12 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][S][Ring1][#Branch1] | c14c5nc2ccc(C)cn12.c15ccccc1.CC3=O.N34 |
20569 | c1ccc(OC2OCCOC2Oc2ccccc2)cc1 | [C][=C][C][=C][Branch2][Ring1][Ring1][O][C][O][C][C][O][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | C13OCCOC14.c1ccc5cc1.c16ccccc1.O35.O46 |
20570 | CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | S6(=O)(=O)c1ccc2c(c1)OCCO2.c15ccc7cc1.CC4.O45.N67 |
20572 | COc1ccc(-n2nc(-c3ccccc3)cc2C(=O)NC(C)C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1] | c15ccc8cc1.n18nc9cc17.c19ccccc1.C47=O.C6(C)C.CO5.N46 |
20573 | COc1ccc(-c2cc(C(=O)NC(C)C)n(-c3ccccc3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.c19cc7n8n1.c18ccccc1.C47=O.C6(C)C.CO5.N46 |
20574 | COc1ccc(-c2cc(C(=O)N3CCCC3)n(-c3ccccc3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | c15ccc8cc1.c18cc6n7n1.c17ccccc1.N14CCCC1.C46=O.CO5 |
20575 | CC1(C)CC(=O)C(CC(=O)c2ccc(Cl)cc2)C(=O)C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1] | CC1(C)CC(=O)C4C(=O)C1.c13ccc(Cl)cc1.C4C3=O |
20576 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)=O)c(OC)c1 | [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][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][N] | C2(=O)C1=C(C)NC(=O)NC17.c17ccc5c6c1.C3(C)=O.CC4.O24.O35.O6C |
20577 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC(C)=O)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][C][=O][C][=C][Ring1][#Branch2] | C2(=O)C1=C(C)NC(=O)NC16.c16ccc5cc1.C3(C)=O.CC4.O24.O35 |
20578 | CC(C)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | [C][C][Branch1][C][C][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] | c14ccc(S3(=O)=O)cc1.N13CCOCC1.CC4C |
20579 | CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2] | S4(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2.CN4 |
20580 | Cc1cccc(-c2noc(C3CCN(C(=O)N(C)C)CC3)n2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][=N][O][C][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][O][=N][Ring1][S][=C][Ring2][Ring1][=Branch1] | Cc1cccc7c1.C16CCN4CC1.c17noc6n1.C45=O.N5(C)C |
20581 | Cc1ccc(-c2noc(C3CCN(C(=O)c4ccccc4)CC3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | Cc1ccc8cc1.C17CCN5CC1.c18noc7n1.c16ccccc1.C56=O |
20582 | COCC(=O)N1CCC(c2nc(-c3ccc(OC)cc3)no2)CC1 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][O][Ring1][=N][C][C][Ring2][Ring1][Ring1] | N14CCC7CC1.c18ccc6cc1.c17nc8no1.C5C4=O.CO5.O6C |
20583 | CCC(=O)N1CCCC(c2nc(-c3cccc(Cl)c3)no2)C1 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C] | N14CCCC5C1.c16cccc(Cl)c1.c15nc6no1.CCC4=O |
20584 | CN(C)C(=O)N1CCC(c2nc(-c3cccc(Cl)c3)no2)CC1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][Ring2][Ring1][C] | N15CCC6CC1.c17cccc(Cl)c1.c16nc7no1.CN4C.C45=O |
20585 | Cc1cc(C)n(-c2ncc(-c3ccccc3)cn2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N][N][=Ring2][Ring1][C] | Cc1cc(C)n4n1.c14ncc5cn1.c15ccccc1 |
20586 | CC(=O)N1CCCCC1c1nc(-c2ccccc2)no1 | [C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | N13CCCCC14.c14nc5no1.c15ccccc1.CC3=O |
20587 | O=C(C1CCC1)N1CCCCC1c1nc(-c2ccccc2)no1 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | N13CCCCC15.c15nc6no1.c16ccccc1.C14CCC1.O=C34 |
20589 | O=C(c1ccccc1)N1CCC(c2nc(-c3ccccc3)no2)CC1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P] | N14CCC6CC1.c15ccccc1.c16nc7no1.c17ccccc1.O=C45 |
20590 | Cc1ccc(C(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P][C][=C][Ring2][Ring1][=Branch2] | Cc1ccc6cc1.N15CCC7CC1.c17nc8no1.c18ccccc1.C56=O |
20591 | O=C(c1cccs1)N1CCC(c2nc(-c3ccccc3)no2)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P] | N14CCC6CC1.c16nc7no1.c17ccccc1.c15cccs1.O=C45 |
20593 | O=C(c1ccco1)N1CCC(c2nc(-c3ccccc3)no2)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P] | N14CCC6CC1.c16nc7no1.c17ccccc1.c15ccco1.O=C45 |
20594 | CCC(=O)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C] | N14CCCC5C1.c16ccc(F)cc1.c15nc6no1.CCC4=O |
20595 | CCCC(=O)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C] | N14CCCC5C1.c16ccc(F)cc1.c15nc6no1.CCCC4=O |
20596 | CC(C)C(=O)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C] | N14CCCC5C1.c16ccc(F)cc1.c15nc6no1.CC(C)C4=O |
20597 | CC(C)C(=O)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][Ring2][Ring1][C] | N14CCC5CC1.c16ccc(F)cc1.c15nc6no1.CC(C)C4=O |
20598 | CCCC(=O)N1CCCC(c2nc(-c3cccc(OC)c3)no2)C1 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][O][Ring1][=N][C][Ring2][Ring1][Ring1] | N14CCCC6C1.c17cccc5c1.c16nc7no1.CCCC4=O.O5C |
20599 | COc1cccc(-c2noc(C3CCCN(C(=O)C(C)(C)C)C3)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][P][C][=N][O][C][Branch2][Ring1][#Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][=N][Ring1][P][=C][Ring2][Ring1][#Branch1] | c15cccc7c1.C16CCCN4C1.c17noc6n1.C4(=O)C(C)(C)C.CO5 |
20600 | COc1cccc(-c2noc(C3CCCN(C(=O)C(C)C)C3)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][=N][O][C][Branch2][Ring1][Ring2][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][O][=N][Ring1][S][=C][Ring2][Ring1][=Branch1] | c15cccc7c1.C16CCCN4C1.c17noc6n1.C4(=O)C(C)C.CO5 |
20601 | CCC(=O)N1CCC(c2nc(-c3cccc(OC)c3)no2)CC1 | [C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][O][Ring1][=N][C][C][Ring2][Ring1][Ring1] | N14CCC6CC1.c17cccc5c1.c16nc7no1.CCC4=O.O5C |
20602 | CS(=O)(=O)N1CCCC(c2nc(-c3cccc(Cl)c3)no2)C1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][C] | N14CCCC5C1.c16cccc(Cl)c1.c15nc6no1.CS4(=O)=O |
20603 | COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(F)cc1 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccc2c(c14)C(=O)OC2CC5=O.c15ccc(F)cc1.CO3.O4C |
20604 | CS(=O)(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P] | N14CCC5CC1.c15nc6no1.c16ccccc1.CS4(=O)=O |
20605 | COc1ccc2c(c1OC)C(=O)OC2Nc1ccc(C)cc1 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c13ccc2c(c14)C(=O)OC2N5.c15ccc(C)cc1.CO3.O4C |
20606 | COc1ccc2c(c1OC)C(=O)OC2Nc1ccc(O)cc1 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c13ccc2c(c14)C(=O)OC2N5.c15ccc(O)cc1.CO3.O4C |
20608 | COc1ccc2c(c1OC)C(=O)OC2Nc1cc(C)ccc1O | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O] | c13ccc2c(c14)C(=O)OC2N5.c15cc(C)ccc1O.CO3.O4C |
20609 | COc1ccc2c(c1OC)C(=O)OC2Nc1ccccc1O | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c13ccc2c(c14)C(=O)OC2N5.c15ccccc1O.CO3.O4C |
20610 | COc1ccc2c(c1OC)C(=O)N(c1ccccc1)C2 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] | c13ccc2c(c14)C(=O)N5C2.c15ccccc1.CO3.O4C |
20612 | CCS(=O)(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P] | N14CCC5CC1.c15nc6no1.c16ccccc1.CCS4(=O)=O |
20614 | O=C(Cc1noc(-c2ccccc2)n1)NCc1ccccc1 | [O][=C][Branch2][Ring1][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15noc7n1.c17ccccc1.c16ccccc1.O=C3C5.N34.C46 |
20615 | N#CCc1nc(-c2cc3ccccc3oc2=O)cs1 | [N][#C][C][C][=N][C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][=C][S][Ring1][S] | c15cc2ccccc2oc1=O.c14nc5cs1.N#CC4 |
20617 | O=C(Oc1ccc2ccccc2c1)N1CCOCC1 | [O][=C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc2ccccc2c1.N14CCOCC1.O=C34.O35 |
20619 | CC(C)NC(=O)C(c1ccccc1)c1ccccc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.c15ccccc1.C2(=O)C45.CC3C.N23 |
20620 | COc1cccc(OC)c1C(=O)NCc1ccccc1 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13cccc4c16.c17ccccc1.C26=O.CO3.O4C.N25.C57 |
20622 | N#CCc1nc2ccccc2n1C(=O)c1ccccc1 | [N][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc2ccccc2n1C3=O.c13ccccc1.N#CC4 |
20624 | CC(=O)N(CC(=O)Nc1nccs1)CC(C)C | [C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][C][Branch1][C][C][C] | c16nccs1.C4C3=O.C5C(C)C.CC2=O.N245.N36 |
20627 | CSc1ccccc1NC(=O)Cn1nc(C(F)(F)F)cc1C | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C] | c16ccccc13.n14nc5cc1C.C2(=O)C4.C5(F)(F)F.CS6.N23 |
20628 | Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCCC1C | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C] | Cc1cc4nn13.N12CCCCC1C.C4(F)(F)F.C3C2=O |
20629 | Cc1cc(C(F)(F)F)nn1CC(=O)NCC1CCCO1 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | Cc1cc6nn14.C15CCCO1.C6(F)(F)F.C4C2=O.N23.C35 |
20631 | Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCCC1 | [C][C][=C][Branch1][C][Br][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1c(Br)c4nn13.N12CCCC1.C4(F)(F)F.C3C2=O |
20632 | CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)OC | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][O][C] | c18[nH]c2ccc(F)cc2c17.C38=O.C45=O.CC6.O36.N57.O4C |
20633 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)OC | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][C][=Branch1][C][=O][O][C] | c19[nH]c2ccc7cc2c18.C39=O.C45=O.CC6.O36.O7C.N58.O4C |
20634 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][C][Branch1][C][C][=O] | c18[nH]c2ccc6cc2c17.C38=O.C4(C)=O.CC5.O35.O6C.N47 |
20635 | CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(C)=O | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][Branch1][C][C][=O] | c17[nH]c2ccc(Br)cc2c16.C37=O.C4(C)=O.CC5.O35.N46 |
20636 | CCOC(=O)c1[nH]c2ccc(C)cc2c1NC(C)=O | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][Branch1][C][C][=O] | c17[nH]c2ccc(C)cc2c16.C37=O.C4(C)=O.CC5.O35.N46 |
20638 | CCCC(=O)Nc1c(C(=O)OCC)[nH]c2ccc(OC)cc12 | [C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][Ring1][Branch2] | c17c8[nH]c2ccc6cc12.CCCC4=O.C38=O.N47.O35.C5C.O6C |
20640 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CC | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][C][=Branch1][C][=O][C][C] | c18[nH]c2ccc6cc2c17.C4(=O)CC.C38=O.CC5.O35.O6C.N47 |
20641 | CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CC | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][C][C] | c17[nH]c2ccc(F)cc2c16.C4(=O)CC.C37=O.CC5.O35.N46 |
20642 | CCOC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CC | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][C][C] | c17[nH]c2ccc(C)cc2c16.C4(=O)CC.C37=O.CC5.O35.N46 |
20645 | CC(=O)NC(C(=O)Nc1nnc(-c2ccccc2)s1)C(C)C | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][Branch1][C][C][C] | C5(C4=O)C(C)C.c16nnc7s1.c17ccccc1.CC3=O.N35.N46 |
20646 | Cc1ccc(-c2nnc(NC(=O)C(C)NC(=O)C3CCC3)s2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][S][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc9cc1.c19nnc7s1.C4(=O)C6C.C18CCC1.C58=O.N47.N56 |
20647 | COc1cc(OC)cc(C(=O)NCc2ccc(F)cc2)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c14cc5cc7c1.c18ccc(F)cc1.C37=O.CO4.O5C.N36.C68 |
20648 | Cc1ccccc1OCC(=O)NCc1ccc(F)cc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1ccccc14.c16ccc(F)cc1.C3C2=O.O34.N25.C56 |
20649 | Cc1cccc(OCC(=O)NCc2ccc(F)cc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc5c1.c17ccc(F)cc1.C4C3=O.O45.N36.C67 |
20651 | O=S(=O)(NCc1ccc(F)cc1)c1ccc(Cl)cc1 | [O][=S][=Branch1][C][=O][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=S3(=O)c1ccc(Cl)cc1.c14ccc(F)cc1.N23.C24 |
20652 | CCOC(=O)Cc1csc(NC(=O)c2ccccc2OC)n1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][Ring1][S] | c18ccccc16.c19csc7n1.C3(=O)C9.C48=O.CC5.O35.N47.O6C |
20653 | CCOC(=O)Cc1csc(NC(=O)c2cccc(OC)c2)n1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][Ring1][S] | c18cccc6c1.c19csc7n1.C3(=O)C9.C48=O.CC5.O35.N47.O6C |
20654 | COc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1 | [C][O][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][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | S5(=O)(=O)c1ccc(Cl)cc1.c13cc4cc6c1.CO3.N56.O4C |
20655 | CC(NC(=O)COc1ccccc1)c1ccccc1 | [C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.c16ccccc1.C2(=O)C3.CC56.N25.O34 |
20656 | CC(C)(C)NC(=O)COc1ccc2ccccc2c1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.CC6(C)C.C3(=O)C4.N36.O45 |
20657 | COc1cc(OC)cc(C(=O)Nc2cccc(C)n2)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=C][Ring2][Ring1][C] | c14cc5cc7c1.c16cccc(C)n1.C37=O.CO4.O5C.N36 |
20659 | Cc1cc(OCC(=O)N2CCOCC2)ccc1Br | [C][C][=C][C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][Br] | Cc1cc5ccc1Br.N13CCOCC1.C4C3=O.O45 |
20660 | CCOC(=O)c1[nH]c2ccc(Br)cc2c1N | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N] | c15[nH]c2ccc(Br)cc2c1N.C35=O.CC4.O34 |
20661 | Nn1cnc2c([nH]c3ccc(Br)cc32)c1=O | [N][N][C][=N][C][=C][Branch1][#C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][=C][=O] | Nn1cnc2c([nH]c3ccc(Br)cc32)c1=O |
20663 | Fc1ccc2[nH]c3c(N4CCOCC4)ncnc3c2c1 | [F][C][=C][C][=C][NH1][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Fc1ccc2[nH]c3c5ncnc3c2c1.N15CCOCC1 |
20664 | COc1ccc2[nH]c3c(N4CCOCC4)ncnc3c2c1 | [C][O][C][=C][C][=C][NH1][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c15ccc2[nH]c3c6ncnc3c2c1.N16CCOCC1.CO5 |
20666 | COc1ncnc2c1[nH]c1ccc(Br)cc12 | [C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2] | c13ncnc2c1[nH]c1ccc(Br)cc12.CO3 |
20667 | CC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 | [C][C][Branch1][C][C][S][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][=C][Ring1][=Branch1] | c16nc2c(c(=O)[nH]c(=O)n2C)n14.c15ccccc1.CC3C.S36.C45 |
20668 | CC(O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 | [C][C][Branch1][C][O][C][S][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][=C][Ring1][=Branch1] | c16nc2c(c(=O)[nH]c(=O)n2C)n14.c15ccccc1.CC(O)C3.S36.C45 |
20669 | CC(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 | [C][C][Branch1][C][C][C][S][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][=C][Ring1][=Branch1] | c16nc2c(c(=O)[nH]c(=O)n2C)n14.c15ccccc1.CC(C)C3.S36.C45 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.