ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
47635 | Cc1cc2c(c(SCc3nc4ccccc4[nH]3)n1)C(=O)OC2 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][S][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][Ring1][P][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1] | Cc1cc2c(c7n1)C(=O)OC2.c16nc2ccccc2[nH]1.S57.C56 |
47636 | Cc1cc2c(c(SCC(=O)Nc3ccc(F)cc3)n1)C(=O)OC2 | [C][C][=C][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring2] | Cc1cc2c(c7n1)C(=O)OC2.c16ccc(F)cc1.C5C4=O.S57.N46 |
47637 | COc1ccc(NC(=O)CSc2nc(C)cc3c2C(=O)OC3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c18nc(C)cc2c1C(=O)OC2.c15ccc7cc1.C4(=O)C6.CO5.N47.S68 |
47638 | Cc1cc(C)c(C#N)c(SCC(=O)NCc2ccccc2Cl)n1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)c(C#N)c7n1.c16ccccc1Cl.C5C3=O.S57.N34.C46 |
47640 | Cc1cc(C)n2nc(S(=O)(=O)NC(C)(C)C)nc2n1 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][=N][N][=Ring2][Ring1][C] | Cc1cc(C)n2nc(S4(=O)=O)nc2n1.C3(C)(C)C.N34 |
47641 | CCCN(CCC)S(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N | [C][C][C][N][Branch1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][C][#N] | S4(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N.CCC2.N234.C3CC |
47642 | Cc1nc(S(=O)(=O)N2CCCCC2)c(C#N)c(C)c1Cl | [C][C][=N][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=C][Ring2][Ring1][C][Cl] | Cc1nc(S3(=O)=O)c(C#N)c(C)c1Cl.N13CCCCC1 |
47643 | CCN(CC)c1nc(C#N)nc(N2CCOCC2)n1 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][Ring1][C][#N][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=C] | c15nc6nc(C#N)n1.N16CCOCC1.N345.CC3.C4C |
47644 | COc1nc(-c2noc(C)n2)nc(N2CCCC2)n1 | [C][O][C][=N][C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][P] | c13nc4nc5n1.c15noc(C)n1.N14CCCC1.CO3 |
47646 | COc1ccc(NC(=O)Oc2cccc3c2OC(C)(C)C3)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][O][C] | c17cccc2c1OC(C)(C)C2.c16ccc9cc18.C45=O.CO6.N59.O47.O8C |
47647 | CC1CCCCC1NC(=O)c1nc2ccccc2[nH]1 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15nc2ccccc2[nH]1.CC1CCCCC14.C35=O.N34 |
47648 | Cc1ccccc1OCC(=O)NC(O)C(Cl)(Cl)Cl | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | Cc1ccccc14.C5(O)C(Cl)(Cl)Cl.C3C2=O.O34.N25 |
47649 | COc1ccc(C(=O)NCC(=O)NC2CCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc8cc1.C17CCCCC1.C6C4=O.C38=O.CO5.N36.N47 |
47650 | COc1ccc(C(=O)NCC(=O)N2CCOCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c15ccc7cc1.N14CCOCC1.C6C4=O.C37=O.CO5.N36 |
47652 | CC12CCC(C(=O)Oc3cccc4cccnc34)(OC1=O)C2(C)C | [C][C][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][Branch1][#Branch1][O][C][Ring2][Ring1][Ring1][=O][C][Ring2][Ring1][Branch1][Branch1][C][C][C] | CC12CCC7(OC1=O)C2(C)C.c16cccc2cccnc12.C57=O.O56 |
47653 | Cc1ccccc1OCC(=O)c1ccc(O)cc1O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O] | c14ccc(O)cc1O.Cc1ccccc13.C2C4=O.O23 |
47654 | CC1(C)C(=O)C2(C(=O)Nc3ccc(Br)cc3)CCC1C2 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][C][C][Ring1][#C] | CC1(C)C(=O)C26CCC1C2.c15ccc(Br)cc1.C46=O.N45 |
47655 | CC1(C)C(=O)C2(C(=O)NCc3ccccc3Cl)CCC1C2 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][Ring2][Ring1][Ring1][C][Ring1][S] | CC1(C)C(=O)C26CCC1C2.c17ccccc1Cl.C46=O.N45.C57 |
47656 | COc1ccc(C(=O)Oc2c(C)occc2=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][O][C][=C][C][Ring1][#Branch1][=O][C][=C][Ring1][P][O][C] | c14ccc7cc16.c15c(C)occc1=O.C37=O.CO4.O35.O6C |
47658 | O=C(COc1ccc(F)cc1)NC(O)C(Cl)(Cl)Cl | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | c14ccc(F)cc1.C5(O)C(Cl)(Cl)Cl.O=C2C3.O34.N25 |
47661 | COC(=O)c1ccccc1NC(NC(C)=O)C(Cl)(Cl)Cl | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | c17ccccc16.C45C(Cl)(Cl)Cl.C27=O.C3(C)=O.CO2.N46.N35 |
47662 | Cc1cccc(C(=O)NC(O)C(Cl)(Cl)Cl)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=C][Ring1][#C] | Cc1cccc4c1.C3(O)C(Cl)(Cl)Cl.C24=O.N23 |
47663 | COC(=O)c1sc(NC(=O)c2ccccc2)nc1C | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][=C][C] | c16sc5nc1C.c17ccccc1.C36=O.C47=O.CO3.N45 |
47664 | CC12CC3CC(Br)(C1)CC(C(=O)NC(C)(C)CO)(C3)C2 | [C][C][C][C][C][C][Branch1][C][Br][Branch1][Ring2][C][Ring1][#Branch1][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][Branch1][Ring2][C][Ring1][S][C][Ring2][Ring1][Ring1] | CC12CC3CC6(C1)CC(Br)(C3)C2.C5(C)(C)CO.C46=O.N45 |
47666 | Cc1ccc2c(c1)c1nc3ccccc3nc1n2CC(N)=O | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][Ring1][=C][C][C][Branch1][C][N][=O] | Cc1ccc2c(c1)c1nc3ccccc3nc1n24.C4C(N)=O |
47667 | COC(=O)C(CC(C)C)NC(=O)c1ccc(C)cc1 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C2(=O)C4CC(C)C.c15ccc(C)cc1.C35=O.CO2.N34 |
47668 | Cc1ccc(C(=O)NCC(=O)NC2CCCCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc7cc1.C16CCCCC1.C5C4=O.C37=O.N35.N46 |
47669 | COC(=O)C(C)NC(=O)c1ccc(Br)cc1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.C2(=O)C4C.C35=O.CO2.N34 |
47670 | Cc1ccc(C(=O)NC(C)C(=O)NC2CCCCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc7cc1.C16CCCCC1.C5(C)C4=O.C37=O.N35.N46 |
47671 | COC(=O)C1CCCN1C(=O)c1ccc(Cl)cc1 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.C14CCCN13.C24=O.C35=O.CO2 |
47672 | COC(=O)C1CCCN1C(=O)c1ccc(F)cc1 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.C14CCCN13.C24=O.C35=O.CO2 |
47675 | Cc1cccc(C(=O)NC(C)C(=O)Nc2cc(C)on2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | Cc1cccc7c1.c16cc(C)on1.C5(C)C4=O.C37=O.N35.N46 |
47676 | Nc1cc(=O)[nH]c(=O)n1Cc1ccccc1Cl | [N][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Nc1cc(=O)[nH]c(=O)n12.c13ccccc1Cl.C23 |
47677 | Nc1cc(=O)[nH]c(=O)n1Cc1cccc(Cl)c1 | [N][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Nc1cc(=O)[nH]c(=O)n12.c13cccc(Cl)c1.C23 |
47678 | Nc1cc(=O)[nH]c(=O)n1Cc1ccc(Cl)cc1 | [N][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Nc1cc(=O)[nH]c(=O)n12.c13ccc(Cl)cc1.C23 |
47679 | COc1ccc(-n2c(N)cc(=O)[nH]c2=O)c(OC)c1 | [C][O][C][=C][C][=C][Branch1][S][N][C][Branch1][C][N][=C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Branch1][Ring1][O][C][=C][Ring1][P] | n15c(N)cc(=O)[nH]c1=O.c13ccc5c4c1.CO3.O4C |
47680 | Nc1cc(=O)[nH]c(=O)n1Cc1ccc2c(c1)OCO2 | [N][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | Nc1cc(=O)[nH]c(=O)n13.c14ccc2c(c1)OCO2.C34 |
47681 | Cc1ccc2oc(=O)n(CC(=O)OCCC(C)C)c2c1 | [C][C][=C][C][=C][O][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1ccc2oc(=O)n5c2c1.C4CC(C)C.C5C3=O.O34 |
47684 | Cc1ccc(SCn2nnc3ccccc3c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][C][S][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring1] | n14nnc2ccccc2c1=O.Cc1ccc5cc1.S5C4 |
47686 | O=C(Cc1ccccc1)c1cc2c(cc1Cl)OCCO2 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][O][Ring1][=Branch2] | c13cc2c(cc1Cl)OCCO2.c14ccccc1.O=C3C4 |
47687 | O=C(c1cc2c(cc1Br)OCCO2)N1CCCCC1 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][C][O][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1] | c14cc2c(cc1Br)OCCO2.N13CCCCC1.O=C34 |
47688 | O=C(CNc1ccccc1)c1ccc2c(c1)OCCO2 | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c15ccc2c(c1)OCCO2.c14ccccc1.O=C5C3.N34 |
47690 | CSc1nc2cc3c(cc2n1C(=O)c1ccco1)OCCCO3 | [C][S][C][=N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][O][C][C][C][O][Ring1][P] | c15nc2cc3c(cc2n1C4=O)OCCCO3.c14ccco1.CS5 |
47691 | CCOc1cc2nc3n(c2cc1OCC)C(=O)CS3 | [C][C][O][C][=C][C][N][=C][N][Branch1][O][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][O][C][C][C][=Branch1][C][=O][C][S][Ring1][N] | c16cc2nc3n(c2cc17)C(=O)CS3.CC4.O46.O57.C5C |
47692 | COCC(C)NC(=O)c1cccc(OC)c1OC | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C] | c17cccc4c15.C3C6C.C27=O.CO3.N26.O4C.O5C |
47693 | COCC(C)NC(=O)c1ccc(-c2ccccc2)cc1 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c16ccc7cc1.c17ccccc1.C4C5C.C36=O.CO4.N35 |
47695 | CC(O)c1nc2ccc(-c3nc4ccccc4[nH]3)cc2[nH]1 | [C][C][Branch1][C][O][C][=N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][#C][NH1][Ring2][Ring1][C] | c15nc2ccc6cc2[nH]1.c16nc2ccccc2[nH]1.CC5O |
47696 | CC(=O)Oc1ccccc1C(=O)N1CCCCCC1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | c14ccccc15.N13CCCCCC1.CC2=O.C35=O.O24 |
47697 | CC(=O)Oc1ccccc1C(=O)N1CCc2ccccc2C1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N14CCc2ccccc2C1.c15ccccc16.CC3=O.C46=O.O35 |
47699 | COc1cc(C(=O)N2CCCCC2C)cc(OC)c1OC | [C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C] | c14cc7cc5c16.N13CCCCC1C.C37=O.CO4.O5C.O6C |
47700 | CC1CCN(C(=O)Cc2ccc(Br)cc2)CC1 | [C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][S] | CC1CCN3CC1.c14ccc(Br)cc1.C3(=O)C4 |
47702 | CCOC(=O)C1CCCN(C(=O)c2cc(OC)cc(OC)c2)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][C] | c19cc6cc7c1.C18CCCN4C1.C38=O.C49=O.CC5.O35.O6C.O7C |
47703 | OC(COc1cccc(Cl)c1)Cn1cncn1 | [O][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][C][=N][C][=N][Ring1][Branch1] | c13cccc(Cl)c1.OC(C2)C4.n14cncn1.O23 |
47705 | CC(C)CC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#C] | N13CCN4CC1.c15cccc(Cl)c1.CC(C)CC3=O.C45=O |
47706 | COc1cccc(-c2cc(C(=O)N3CCCC3)c3ccccc3n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P][=C][Ring2][Ring1][#Branch1] | c17cc6c2ccccc2n1.c15cccc7c1.N14CCCC1.C46=O.CO5 |
47707 | CC(C)CS(=O)(=O)NCc1ccc2c(c1)OCO2 | [C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.CC(C)CS4(=O)=O.N34.C35 |
47709 | O=C(Nc1ccc(NC(=O)C2CCCO2)cc1)C1CCCO1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C][C][C][C][C][O][Ring1][Branch1] | c15ccc6cc1.C18CCCO1.C17CCCO1.O=C37.C48=O.N35.N46 |
47710 | CC1CC(C)CN(C(=O)CCCC(=O)N2CC(C)CC(C)C2)C1 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][Ring2][Ring1][=Branch1] | CC1CC(C)CN3C1.C3(=O)CCCC4=O.N14CC(C)CC(C)C1 |
47711 | O=C(NCC1CCN(C(=O)C2CCCO2)CC1)C1CCCO1 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][C][C][C][C][O][Ring1][Branch1] | C18CCN4CC1.C17CCCO1.C16CCCO1.O=C36.C47=O.N35.C58 |
47712 | CS(=O)(=O)NC1CCC(NS(C)(=O)=O)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O] | C14CCC5CC1.CS2(=O)=O.S3(C)(=O)=O.N24.N35 |
47713 | COC(=O)C1CCN(C(=O)CC(C)c2ccccc2)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | C15CCN4CC1.C4(=O)CC6C.c16ccccc1.C35=O.CO3 |
47714 | CCOC(=O)N1CCN(C(=O)c2c(OC)cccc2OC)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C][C][C][Ring2][Ring1][C] | c19c7cccc18.N14CCN5CC1.C34=O.C59=O.CC6.O36.O7C.O8C |
47715 | CC(CC(=O)NCc1ccccn1)c1ccccc1 | [C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC5CC2=O.c14ccccn1.c15ccccc1.N23.C34 |
47716 | COC(=O)C1CCN(C(=O)CCCc2ccccc2)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | C15CCN4CC1.C4(=O)CCC6.c16ccccc1.C35=O.CO3 |
47717 | Nc1ccc2c(c1)nc(-c1ccccc1)n2CCO | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][C][O] | Nc1ccc2c(c1)nc4n23.c14ccccc1.C3CO |
47718 | Cc1csc(NS(=O)(=O)Cc2ccccc2)n1 | [C][C][=C][S][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][S] | Cc1csc4n1.c15ccccc1.S3(=O)(=O)C5.N34 |
47719 | CCOC(=O)C1CCN(C(=O)Cc2ccc(F)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] | C16CCN4CC1.c17ccc(F)cc1.C4(=O)C7.C36=O.CC5.O35 |
47720 | CCOC(=O)C1CCCN(C(=O)Cc2ccc(F)cc2)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S] | C16CCCN4C1.c17ccc(F)cc1.C4(=O)C7.C36=O.CC5.O35 |
47721 | COC(=O)C1CCN(C(=O)Cc2ccc(F)cc2)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] | C15CCN4CC1.c16ccc(F)cc1.C4(=O)C6.C35=O.CO3 |
47722 | CCOc1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1 | [C][C][O][C][=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][Ring1][P] | c14ccc(S5(=O)=O)cc1.N15CC(C)CC(C)C1.CC3.O34 |
47723 | CCc1noc(C)c1C(=O)NC(C)C1CC2CCC1C2 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | c16noc(C)c15.C17CC2CCC1C2.C35=O.C47C.CC6.N34 |
47724 | COc1cc(CC(C#N)c2nc3ccccc3[nH]2)ccc1OC(F)F | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring1][O][C][Branch1][C][F][F] | c16nc2ccccc2[nH]1.c14cc7ccc15.C7C6C#N.O5C(F)F.CO4 |
47725 | COc1cccc(C2CC2(C#N)c2nc3ccccc3[nH]2)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][O][C] | c16nc2ccccc2[nH]1.c14cccc7c15.C17CC16C#N.CO4.O5C |
47726 | CN(CCc1ccccn1)C(=O)COc1ccccc1 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccn1.c14ccccc1.C2(=O)C3.CN25.C5C6.O34 |
47729 | CCOC(=O)C1CCCN(C(=O)C(CC)CC)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][C][Ring1][=N] | C15CCCN3C1.C3(=O)C(CC)CC.C25=O.CC4.O24 |
47731 | CC(C)(C)C1CCC(C(=O)NCC2CCCO2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][#C] | C17CCC5CC1.C16CCCO1.CC7(C)C.C35=O.N34.C46 |
47732 | COc1ccc2c(c1OC)C(=O)OC2c1ccccc1O | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c13ccc2c(c14)C(=O)OC2c1ccccc1O.CO3.O4C |
47733 | CN1C(=O)NC2c3ccccc3OC1(C)C2C(=O)Nc1ccccc1 | [C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=N][Branch1][C][C][C][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | CN1C(=O)NC2c3ccccc3OC1(C)C26.c15ccccc1.C46=O.N45 |
47734 | Cc1ccc(C(=O)CC2Nc3ccccc3NC2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2] | C15Nc2ccccc2NC1=O.Cc1ccc4cc1.C4(=O)C5 |
47736 | COc1cc(OC)c(C(=O)NC(C)c2ccncc2)cc1OC | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc5c8cc16.c19ccncc1.C38=O.C79C.CO4.O5C.N37.O6C |
47737 | CC(C)c1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c16ccc(S4(=O)=O)cc1.N14CCN5CC1.c15ncccn1.CC6C |
47738 | O=C(c1ccc2c(c1)OCCO2)N1CCc2ccccc21 | [O][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c14ccc2c(c1)OCCO2.N13CCc2ccccc21.O=C34 |
47740 | O=C(c1ccc2c(c1)OCCO2)N1CCC(Cc2ccccc2)CC1 | [O][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | c14ccc2c(c1)OCCO2.N13CCC5CC1.c16ccccc1.O=C34.C56 |
47741 | CCc1ccc(C2NC(=O)c3c(cnn3CC)N2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][=N][N][Ring1][Branch1][C][C][N][Ring1][N][C][=C][Ring2][Ring1][C] | C16NC(=O)c2c(cnn24)N1.c15ccc6cc1.CC5.C4C |
47742 | CC1CC(C)CN(C(=O)c2ccc3c(c2)OCCO3)C1 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][Ring1] | c15ccc2c(c1)OCCO2.CC1CC(C)CN4C1.C45=O |
47743 | CCCc1sc(C(=O)NCC2CCCO2)cc1Br | [C][C][C][C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][=Ring1][=C][Br] | c17sc5cc1Br.C16CCCO1.CCC7.C35=O.N34.C46 |
47744 | Cc1ccc(Cl)c(OC(C)C(=O)NCC2CCCO2)c1 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccc(Cl)c5c1.C4(C)C3=O.C17CCCO1.O45.N36.C67 |
47745 | Cc1ccc(Cl)c(OC(C)(C)C(=O)NCC2CCCO2)c1 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc(Cl)c5c1.C4(C)(C)C3=O.C17CCCO1.O45.N36.C67 |
47746 | Cc1ccc(OC(C)C(=O)NCC2CCCO2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5c(C)c1.C4(C)C3=O.C17CCCO1.O45.N36.C67 |
47747 | CCOC(=O)C(CC)Oc1ccc2c(c1)OCO2 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.C3(=O)C5CC.CC4.O34.O56 |
47748 | COc1cccc(C2=CCN(c3ccccc3OC)C(=O)N2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][#C][=C][Ring2][Ring1][Branch1] | c14cccc(C2=CCN6C(=O)N2)c1.c16ccccc15.CO4.O5C |
47749 | CCOC(=O)c1cn2c3c(cc(C)cc3c1=O)CCC2 | [C][C][O][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][C][C][Ring1][=N] | c16cn2c3c(cc(C)cc3c1=O)CCC2.C46=O.CC5.O45 |
47752 | O=C1CC(c2ccccc2)Cc2nc(NC3CC3)ncc21 | [O][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring2] | O=C1CC6Cc2nc4ncc21.c16ccccc1.C15CC1.N45 |
47753 | O=C1CC(c2cccs2)Cc2nc(NC3CC3)ncc21 | [O][=C][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][#Branch2][Ring2][Ring1][Ring1] | O=C1CC6Cc2nc4ncc21.c16cccs1.C15CC1.N45 |
47754 | O=C(COc1ccccc1)Cn1cnc2ccccc21 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2ccccc21.c14ccccc1.O=C(C3)C5.O34 |
47755 | CCc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c18ccc5cc1.C16CC(=O)N7C1.c19ccccc1.C46=O.CC8.N45.C79 |
47756 | CCOc1ccc(N2CC(C(=O)NCC(C)C)CC2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1] | c15ccc8cc1.N18CC7CC1=O.C6C(C)C.C37=O.CC4.O45.N36 |
47757 | NC(=O)C(Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2 | [N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.NC(=O)C4C6.c16ccccc1.C35=O.N34 |
47758 | COc1cc(NS(=O)(=O)N2CCCCC2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | N6S(=O)(=O)N1CCCCC1.c13cc6cc4c15.CO3.O4C.O5C |
47759 | CC1Cc2cc(S(=O)(=O)NCc3ccccc3)ccc2O1 | [C][C][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][O][Ring2][Ring1][Ring2] | CC1Cc2cc(S5(=O)=O)ccc2O1.c16ccccc1.N45.C46 |
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