ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
42580 | CC(NC(=O)c1cccs1)C(=O)N1CCCCC1 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | N13CCCCC1.CC4C3=O.c15cccs1.C25=O.N24 |
42581 | COc1cc(C(=O)NC(C)C(=O)N2CCCCC2)nc2ccccc12 | [C][O][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][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | c15cc7nc2ccccc12.N14CCCCC1.C6(C)C4=O.C37=O.CO5.N36 |
42582 | COc1ccc(C(=O)N2CC3(C)C4CCC3(C)C2(C#N)C4)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Ring1][#Branch2][Branch1][Ring1][C][#N][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | N15CC2(C)C3CCC2(C)C1(C#N)C3.c16ccc8cc17.C58=O.CO6.O7C |
42584 | COc1nc2ccc(C)cc2cc1-c1noc(-c2cccnc2)n1 | [C][O][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O] | c13nc2ccc(C)cc2cc14.c14noc5n1.c15cccnc1.CO3 |
42585 | COc1ccc(S(=O)(=O)NCc2ccccc2OC)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring2][Ring1][Ring1][Cl] | c13ccc(S6(=O)=O)cc1Cl.c17ccccc14.CO3.N56.C57.O4C |
42586 | O=C(CSc1nnnn1Cc1ccccc1)Nc1ccccc1 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nnnn15.c16ccccc1.c14ccccc1.O=C2C3.S37.C56.N24 |
42587 | CN(C)c1nc(N)nc(CSc2nnnn2C)n1 | [C][N][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=N][Ring1][#C] | c14nc5nc(N)n1.c16nnnn1C.CN4C.C35.S36 |
42588 | COc1ccc(NC(=O)CNC(=O)c2ccccc2F)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring2][Cl] | c15ccc7cc1Cl.c18ccccc1F.C3(=O)C6.C48=O.CO5.N37.N46 |
42589 | CCOC(=O)C1=C(N2CCCCC2)c2cc3c(n2C1=O)CCCC3 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][Ring1][Branch1][C][Ring1][=C][=O][C][C][C][C][Ring1][=Branch2] | C4(=O)C1=C(N2CCCCC2)c2cc3c(n2C1=O)CCCC3.CC5.O45 |
42591 | N#CCC(=O)Nc1ccc(OCc2ccccc2)cc1 | [N][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c16ccc5cc1.c17ccccc1.N#CCC3=O.N36.O45.C47 |
42592 | CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc7cc1.c16ccc(Cl)cc1.CS4(=O)=O.C37=O.N45.N36 |
42594 | COc1cc(CO)cc(Cl)c1OCC(=O)Nc1ccccc1F | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14cc7cc(Cl)c15.c16ccccc1F.C3C2=O.CO4.C7O.O35.N26 |
42595 | COc1ccc(C)cc1S(=O)(=O)N(C)CC(N)=O | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O] | c12ccc(C)cc1S4(=O)=O.C3C(N)=O.N34C.CO2 |
42596 | COc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)on1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c13ccccc16.n16nnnc17.c15cc(C)on1.C4C2=O.CO3.S47.N25 |
42597 | Cc1ccc(N(C(C)C(=O)N(C)C)S(C)(=O)=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][=C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.C3(C)C2=O.S4(C)(=O)=O.N345.N2(C)C |
42598 | Cc1cc(NC(=O)NC(C(F)(F)F)C(F)(F)F)no1 | [C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=N][O][Ring2][Ring1][C] | C4(C(F)(F)F)C(F)(F)F.Cc1cc5no1.C23=O.N25.N34 |
42599 | N#Cc1ccc(-n2nnc3ccccc3c2=O)cc1C#N | [N][#C][C][=C][C][=C][Branch1][S][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P][C][#N] | n14nnc2ccccc2c1=O.N#Cc1ccc4cc1C#N |
42601 | O=C(NCc1ccco1)C1CC(=O)N(c2ccc(O)cc2)C1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][=N] | C15CC(=O)N7C1.c17ccc(O)cc1.c16ccco1.O=C35.N34.C46 |
42602 | Cc1cccn2cc(CSc3ccccc3N)nc12 | [C][C][=C][C][=C][N][C][=C][Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Ring2][Ring1][C][Ring1][=C] | Cc1cccn2cc5nc12.c16ccccc1N.C45.S46 |
42603 | CSc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCC1 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | c17ccccc15.c14ccccc16.N13CCCC1.C25=O.C36=O.CS7.N24 |
42604 | CC(=O)Nc1ccc(C(=O)NCC(=O)OCc2ccccc2F)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Branch1] | c18ccc9cc1.c1%10ccccc1F.C7C3=O.CC4=O.C59=O.N48.N57.O36.C6%10 |
42605 | COc1ccc(NC(=O)CNC(=O)c2cccc(C)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc7cc1.c18cccc(C)c1.C3(=O)C6.C48=O.CO5.N37.N46 |
42607 | O=C(CS(=O)(=O)c1ccccc1)NC1CCCCC1 | [O][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | O=C2CS(=O)(=O)c1ccccc1.C13CCCCC1.N23 |
42609 | CCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccncc1 | [C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1] | n15c6nnc17.c14ccc(C)cc1.c17ccncc1.C3C4=O.CC5.S36 |
42610 | C=CCn1c(SCC(N)=O)nnc1-c1ccc(OC)cc1 | [C][=C][C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | n14c5nnc16.c16ccc2cc1.C3C(N)=O.C=CC4.S35.O2C |
42611 | Cn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1 | [C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | Cn1c4nnc15.c15ccc3cc1.C2C(N)=O.C3(C)(C)C.S24 |
42612 | COc1ccc(C(=O)Nc2c(C)cc(O)c(Cl)c2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring1] | c15c(C)cc(O)c(Cl)c1C.c14ccc6cc1.C36=O.CO4.N35 |
42615 | Cc1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1 | [C][C][=C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | C3(=O)CS(=O)(=O)c1ccccc1.Cc1csc4n1.N34 |
42616 | CCOc1ccc(C(=O)NCc2ccccc2Cl)cc1OC | [C][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][P][O][C] | c15ccc8cc16.c19ccccc1Cl.C38=O.CC4.O45.N37.C79.O6C |
42617 | Cc1cccc(-n2nc(C)c3c(C)cc(=O)oc32)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][N][=C][Branch1][C][C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][Branch2][Ring1][N][=C][Ring2][Ring1][C] | n14nc(C)c2c(C)cc(=O)oc21.Cc1cccc4c1 |
42618 | COC(=O)c1ccccc1NC(=O)CNC(=O)c1ccco1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c18ccccc16.c17ccco1.C3(=O)C5.C28=O.C47=O.CO2.N36.N45 |
42619 | O=C(Cn1nnc2ccccc21)OCc1ccccc1Cl | [O][=C][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | n15nnc2ccccc21.c16ccccc1Cl.O=C3C5.O34.C46 |
42620 | CS(=O)(=O)N(Cc1ccccc1Cl)c1ccccc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1Cl.c14ccccc1.CS3(=O)=O.N234.C25 |
42621 | CCn1cc2c(n1)C(=O)N(c1ccccc1)C1c3ccccc3C(=O)N21 | [C][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][Ring1][#Branch2] | n14cc2c(n1)C(=O)N5C1c3ccccc3C(=O)N21.c15ccccc1.CC4 |
42622 | CCNC(=O)c1cc(Br)c(OC)c(OC)c1 | [C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][O] | c16cc4c3c(Br)c1.C26=O.CC5.N25.O3C.O4C |
42623 | COc1ccc2c(c1)C(NC(C)=O)C(=O)N2Cc1ccccc1 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc2c(c1)C(N3)C(=O)N2C5.c15ccccc1.C3(C)=O.CO4 |
42624 | C=CCN1C(=O)C(O)(CC(=O)c2ccc(C)o2)c2ccccc21 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | C=CCN1C(=O)C(O)(CC3=O)c2ccccc21.c13ccc(C)o1 |
42625 | CCOc1ccc(CNC(=O)c2ccccc2N)cc1 | [C][C][O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][P] | c15ccc8cc1.c17ccccc1N.C37=O.CC4.O45.C68.N36 |
42626 | Cn1c(SCC(=O)c2ccccc2N)nc2ccccc21 | [C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | Cn1c5nc2ccccc21.c14ccccc1N.C3C4=O.S35 |
42627 | Cc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)no1 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring1] | c16n[nH]c(=O)c2ccccc12.Cc1cc5no1.C46=O.N45 |
42628 | COC(=O)Cn1c(=O)c2ccccc2n(CC(=O)OC)c1=O | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][Ring1][S][=O] | n15c(=O)c2ccccc2n6c1=O.C3(=O)C5.C6C4=O.CO3.O4C |
42629 | O=S(=O)(Nc1cccc(C2OCCCO2)c1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][O][C][C][C][O][Ring1][=Branch1][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S3(=O)c1ccccc1.c14cccc5c1.C15OCCCO1.N34 |
42631 | CC(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(N)=O | [C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][N][=O] | S3(=O)(=O)c1cc(Cl)ccc1Cl.CC2C(N)=O.N23 |
42634 | Cc1cccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C][=N][Ring2][Ring1][Ring2] | C126CCC(C)(C(=O)C1)C2(C)C.Cc1cccc5n1.C46=O.N45 |
42636 | COc1ccc(CNC(=O)c2ccccc2SC)cc1 | [C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][Ring2][Ring1][C] | c14ccc7cc1.c16ccccc18.C36=O.CO4.C57.N35.S8C |
42637 | CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][P] | c16ccc(F)c(F)c1.c15ccc7cc1.CS4(=O)=O.C37=O.N45.N36 |
42638 | CCN(CC(=O)N1CCCCC1)S(=O)(=O)c1ccc(C)cc1 | [C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S5(=O)(=O)c1ccc(C)cc1.N12CCCCC1.C4C2=O.N345.CC3 |
42639 | CCC(=O)N1CCNC(=O)C1CC(=O)Nc1ccc(C)c(Cl)c1 | [C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2] | N12CCNC(=O)C15.c14ccc(C)c(Cl)c1.CCC2=O.C5C3=O.N34 |
42640 | Cc1ccccc1CNc1nc2nc(C)c(Cl)c(C)n2n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][N][=C][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][C][N][Ring1][=Branch2][N][=Ring1][N] | c14nc2nc(C)c(Cl)c(C)n2n1.Cc1ccccc15.C35.N34 |
42641 | CSc1ccccc1C(=O)NC1CC2CCC1C2 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | c16ccccc15.C14CC2CCC1C2.C35=O.CS6.N34 |
42643 | O=C(COc1ccc(Cl)cc1CO)Nc1ccccc1F | [O][=C][Branch1][S][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccc(Cl)cc16.c15ccccc1F.O=C2C3.O34.C6O.N25 |
42647 | CC(C)C(=O)c1cc2c(cc1NC(=O)c1ccccc1)OCCO2 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][P] | c15cc2c(cc14)OCCO2.c16ccccc1.CC(C)C5=O.C36=O.N34 |
42649 | COc1cc(CO)ccc1OCC(=O)Nc1ccccc1F | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14cc7ccc15.c16ccccc1F.C3C2=O.CO4.C7O.O35.N26 |
42651 | COc1ccc(CNC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | c15ccc8cc1.C17CC(=O)N9C1.C19CCCCC1.C47=O.CO5.C68.N46 |
42652 | CS(=O)(=O)Nc1ccc(C(=O)NC2CC2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | c15ccc7cc1.CS4(=O)=O.C37=O.C16CC1.N45.N36 |
42653 | COc1ccccc1NC(=O)CNC(=O)c1ccc(OC)c(OC)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c19ccc5c6c1.c14ccccc18.C2(=O)C7.C39=O.CO4.N28.N37.O5C.O6C |
42654 | CC(C)(C)NC(=O)Cn1nnc(-c2cccs2)n1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | n15nnc6n1.c16cccs1.CC4(C)C.C3(=O)C5.N34 |
42655 | CC(C)C(=O)Nc1ncc(Cc2ccccc2)s1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N] | c14ncc5s1.c16ccccc1.CC(C)C3=O.N34.C56 |
42657 | Cc1nc2nc(CCc3ccccc3)nn2c(C)c1Cl | [C][C][=N][C][=N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][C][Cl] | Cc1nc2nc4nn2c(C)c1Cl.c15ccccc1.C4C5 |
42658 | CCNC(=O)c1cc(Cl)c(OCC)c(OCC)c1 | [C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring2][O][C][C][C][Branch1][Ring2][O][C][C][=C][Ring1][=N] | c18cc6c5c(Cl)c1.C28=O.CC7.N27.O35.C3C.O46.C4C |
42660 | O=C(Nc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N] | N14CCN5CC1.c16ccccc1.C17CCCO1.O=C34.C57=O.N36 |
42661 | COc1ccc(NC(=O)COc2ccccc2CO)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][Ring2][Ring1][Ring1] | c15ccc7cc1.c16ccccc18.C3(=O)C4.CO5.N37.O46.C8O |
42662 | O=C(CSc1nc2ccccc2s1)Nc1nncs1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1] | c16nc2ccccc2s1.c15nncs1.O=C3C4.S46.N35 |
42663 | O=C1N2CCCc3cccc(c32)C12Nc1ccccc1S2 | [O][=C][N][C][C][C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | O=C1N2CCCc3cccc(c32)C12Nc1ccccc1S2 |
42664 | CSc1ccc(S(=O)(=O)NCc2ccccn2)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | c16ccc(S4(=O)=O)cc1.c15ccccn1.CS6.N34.C35 |
42665 | CCC(O)c1cc2c(cc1NC(=O)c1cccs1)OCCO2 | [C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][P][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][O][C][C][O][Ring1][S] | c16cc2c(cc14)OCCO2.c15cccs1.CCC6O.C35=O.N34 |
42666 | CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccccn1 | [C][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17nc2ccccc2n15.c14nonc17.c16ccccn1.CC3=O.N34.C56 |
42667 | Cc1ccc(NS(=O)(=O)c2cc(C(N)=O)ccc2Cl)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=C][Ring1][=Branch2][Cl][C][=C][Ring2][Ring1][Ring2][C] | S3(=O)(=O)c1cc5ccc1Cl.Cc1ccc4cc1C.C5(N)=O.N34 |
42668 | Cc1cc(C)n(-c2nnc(C)n2NC(=O)c2ccccc2Cl)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring2][Ring1][=Branch1] | c14nnc(C)n1NC3=O.Cc1cc(C)n4n1.c13ccccc1Cl |
42669 | O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1nncs1 | [O][=C][Branch2][Ring1][#Branch1][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][N][N][C][=N][N][=C][S][Ring1][Branch1] | c17cccc(F)c1.c16nnc7o1.c15nncs1.O=C3C4.S46.N35 |
42670 | CN(c1ccccc1)c1nc(-n2ccnc2)nc(-n2ccnc2)n1 | [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][Ring1][S] | c13nc5nc6n1.c14ccccc1.n15ccnc1.n16ccnc1.CN34 |
42671 | CNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring1][N][=Branch1][C][=O][=O] | N15c2cccc3cccc(c23)S1(=O)=O.C4(=O)C5C.CN4 |
42672 | Cc1nn2c(-c3ccncc3)nnc2c2ccccc12 | [C][C][=N][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | Cc1nn2c4nnc2c2ccccc12.c14ccncc1 |
42675 | NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl |
42676 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(SC)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][Ring1][S][C][C][=C][Ring1][Branch2] | C2(=O)C1=C(C)NC(=O)NC15.c15ccc4cc1.CC3.O23.S4C |
42677 | COc1ccc(NC(=O)C2CC3CCC2C3)cc1OC | [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][O][C] | c15ccc7cc16.C18CC2CCC1C2.C48=O.CO5.N47.O6C |
42678 | COC(=O)CCC(=O)Nc1nnc(C(F)(F)F)s1 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2] | C2(=O)CCC3=O.c14nnc5s1.C5(F)(F)F.CO2.N34 |
42680 | CC(=O)N1c2nonc2N(C(C)=O)c2nonc21 | [C][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=N][O][N][=C][Ring1][Branch1][Ring1][#C] | N13c2nonc2N4c2nonc21.CC3=O.C4(C)=O |
42681 | Cn1c(=O)c2cc(NC(=O)c3ccccc3F)c(=O)oc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][O][C][=Ring1][P][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)c2cc5c(=O)oc2n(C)c1=O.c16ccccc1F.C46=O.N45 |
42682 | CCc1nnc(SCC(=O)Nc2cccc(F)c2C)n1N | [C][C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][N][Ring2][Ring1][C][N] | c15cccc(F)c1C.c16nnc7n1N.C4C3=O.CC6.S47.N35 |
42683 | CCc1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1N | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Ring2][Ring1][Ring2][N] | c16ccc2ccccc2c1.c17nnc8n1N.C5C4=O.CC7.S58.N46 |
42684 | Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(N)=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S4(=O)=O)cc1.C3(C5)C(N)=O.c15ccccc1.N34 |
42685 | O=S(=O)(Cc1ccccc1)Nc1ccc(Cc2ccncc2)cc1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c14ccc6cc1.c15ccccc1.c17ccncc1.O=S3(=O)C5.N34.C67 |
42687 | CCc1nc(-n2nc(C)cc2N)c2c3c(sc2n1)CCC3 | [C][C][C][=N][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][S][C][C][C][Ring1][Branch2] | c14nc5c2c3c(sc2n1)CCC3.n15nc(C)cc1N.CC4 |
42689 | Cc1cc(N)n(-c2ncnc3sc4c(c23)CCCCC4)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][C][Ring1][Branch2][N][=Ring2][Ring1][Ring2] | c15ncnc2sc3c(c12)CCCCC3.Cc1cc(N)n5n1 |
42690 | Cc1ccc(-c2csc3ncn(-n4c(C)ccc4C)c(=O)c23)o1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][S][C][N][=C][N][Branch1][N][N][C][Branch1][C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][Ring1][P][=Ring1][=C][O][Ring2][Ring1][=Branch1] | c15csc2ncn(-n3c(C)ccc3C)c(=O)c12.Cc1ccc5o1 |
42691 | CN(C)C(=O)CSc1ncnc2sc(-c3ccccc3)cc12 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=Ring1][O] | c16ncnc2sc7cc12.c17ccccc1.C4(=O)C5.CN4C.S56 |
42692 | CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCOCC1 | [C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c16c[nH]c2ccccc12.C5(C6)C4=O.N14CCOCC1.CC3=O.N35 |
42695 | COc1ccc(C(=O)Cn2cnc3ccc(Cl)cc3c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][Branch1] | n16cnc2ccc(Cl)cc2c1=O.c14ccc5cc1.C5(=O)C6.CO4 |
42696 | CCOc1ccc(C(=O)NCc2cccnc2)cc1Cl | [C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S][Cl] | c15ccc7cc1Cl.c18cccnc1.C37=O.CC4.O45.N36.C68 |
42697 | CC1(C)CC(NC(=O)NC2CC2)CC(C)(CNC(=O)NC2CC2)C1 | [C][C][Branch1][C][C][C][C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Branch1][C][C][Branch1][=N][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring2][Ring1][#Branch1] | CC1(C)CC8CC%11(C)C1.C34=O.C19CC1.C56=O.C1%10CC1.N38.N49.C7%11.N57.N6%10 |
42698 | CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCCCC1 | [C][C][=Branch1][C][=O][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | c16c[nH]c2ccccc12.N14CCCCCC1.C5(C6)C4=O.CC3=O.N35 |
42699 | O=C(CCSc1ccc(Cl)cc1)N1CCCC1 | [O][=C][Branch1][#C][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1] | c14ccc(Cl)cc1.O=C2CC3.N12CCCC1.S34 |
42700 | CC(=O)Nc1c(-c2cccs2)nc2ncccn12 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][N][=C][C][=C][N][Ring1][=C][Ring1][=Branch1] | c14c5nc2ncccn12.c15cccs1.CC3=O.N34 |
42701 | COc1ccc(-c2csc3ncnc(-n4nc(C)cc4N)c23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=C][S][C][=N][C][=N][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][=C][Ring1][S][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c17csc2ncnc6c12.c15ccc7cc1.n16nc(C)cc1N.CO5 |
42703 | CC(=O)C1C(c2ccccc2)c2c(noc2C)CC1(C)O | [C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][#Branch1][=N][O][C][=Ring1][Branch1][C][C][C][Ring1][S][Branch1][C][C][O] | C13C(c2ccccc2)c2c(noc2C)CC1(C)O.CC3=O |
42704 | N#CC1c2nc3ccccc3n2C2CC1(O)C1OCC2O1 | [N][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][Ring1][=N][Branch1][C][O][C][O][C][C][Ring1][Branch2][O][Ring1][Branch1] | N#CC1c2nc3ccccc3n2C2CC1(O)C1OCC2O1 |
42706 | COC(=O)c1nnn(Cc2ccc(F)cc2)c1C(=O)OC | [C][O][C][=Branch1][C][=O][C][N][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][=N][C][=Branch1][C][=O][O][C] | c15nnn7c16.c18ccc(F)cc1.C35=O.C46=O.CO3.C78.O4C |
42707 | Cc1nc2sc3c(c2c(=O)n1-n1cccc1)CCC(C)C3 | [C][C][=N][C][S][C][=C][Branch2][Ring1][C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][C][Branch1][C][C][C][Ring1][S] | Cc1nc2sc3c(c2c(=O)n1-n1cccc1)CCC(C)C3 |
42708 | O=c1c2c(-c3cccs3)csc2ncn1-n1cccc1 | [O][=C][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][S][C][=Ring1][#Branch2][N][=C][N][Ring1][=C][N][C][=C][C][=C][Ring1][Branch1] | O=c1c2c4csc2ncn1-n1cccc1.c14cccs1 |
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