ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
45658 | O=C(Nc1ccccc1)c1nn(-c2ccccc2)ccc1=O | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O] | c15nn6ccc1=O.c14ccccc1.c16ccccc1.O=C35.N34 |
45659 | O=C(Nc1ccccc1)c1nn(-c2cccc(Cl)c2)ccc1=O | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O] | c15nn6ccc1=O.c16cccc(Cl)c1.c14ccccc1.O=C35.N34 |
45660 | O=C(Nc1ccccc1)c1nn(-c2ccc(Cl)cc2)ccc1=O | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O] | c15nn6ccc1=O.c16ccc(Cl)cc1.c14ccccc1.O=C35.N34 |
45661 | Cc1cccc(C(=O)Nc2oc3cccnc3c2C#N)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][#N][=C][Ring2][Ring1][Ring2] | c15oc2cccnc2c1C#N.Cc1cccc6c1.C46=O.N45 |
45663 | CCn1c(SC)nnc1-c1nn(-c2ccccc2)ccc1=O | [C][C][N][C][Branch1][Ring1][S][C][=N][N][=C][Ring1][#Branch1][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O] | c16nn4ccc1=O.n13c5nnc16.c14ccccc1.CC3.S5C |
45664 | COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O | [C][O][C][=Branch1][C][=O][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][Ring1][S][=O] | c14nn6ccc1=O.c16cccc5c1.C5(F)(F)F.C34=O.CO3 |
45665 | COC(=O)c1nn(-c2cccc(Cl)c2)ccc1=O | [C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O] | c14nn5ccc1=O.c15cccc(Cl)c1.C34=O.CO3 |
45666 | O=C(Cc1ncc(C(F)(F)F)cc1Cl)NCc1cccnc1 | [O][=C][Branch2][Ring1][Branch1][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ncc5cc1Cl.c16cccnc1.O=C2C4.C5(F)(F)F.N23.C36 |
45667 | CCOC(=O)c1cnn(-c2nc(C)c(C(C)=O)s2)c1C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][C][C][=N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][S][Ring1][=Branch2][C][=Ring1][=C][C][Branch1][C][F][Branch1][C][F][F] | c16cnn8c17.c18nc(C)c5s1.C7(F)(F)F.C36=O.C5(C)=O.CC4.O34 |
45668 | CCOC(=O)c1cnn(C(=O)c2ccc(Cl)cc2Cl)c1N | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring1][#C][N] | c15cnn(C6=O)c1N.c16ccc(Cl)cc1Cl.C35=O.CC4.O34 |
45669 | COc1ccc(NC(=O)c2ccc(F)cc2)c(C)c1 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][P] | c14ccc5c(C)c1.c16ccc(F)cc1.C36=O.CO4.N35 |
45670 | CCOC(=O)c1c(-c2cccc(N)c2)cn2ccccc12 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][N][C][=C][C][=C][C][=Ring1][S][Ring1][=Branch1] | c15c6cn2ccccc12.c16cccc(N)c1.C35=O.CC4.O34 |
45671 | CCOc1nc(-c2ccc(OC)cc2)ccc1C#N | [C][C][O][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][=C][Ring1][=C][C][#N] | c14nc6ccc1C#N.c16ccc5cc1.CC3.O34.O5C |
45673 | Cc1cc(C)n(Cc2cnc(N3CCOCC3)s2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][O][N][=Ring2][Ring1][C] | Cc1cc(C)n5n1.c16cnc4s1.N14CCOCC1.C56 |
45674 | Cc1cc(C)n(Cc2cnc(N3CCC(C)CC3)s2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][S][Ring1][N][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n5n1.N14CCC(C)CC1.c16cnc4s1.C56 |
45675 | COC(=O)c1ccccc1-n1nnc(CO)c1CO | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][O] | c13ccccc16.n16nnc4c15.C23=O.CO2.C4O.C5O |
45676 | CCSc1nc(C(F)(F)F)cc(=O)n1-c1ccccc1 | [C][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc3cc(=O)n14.c14ccccc1.C3(F)(F)F.CC2.S25 |
45677 | N#Cc1cnn2c(-c3ccc(-n4cncn4)cc3)ccnc12 | [N][#C][C][C][=N][N][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][C][=N][C][=Ring2][Ring1][Ring2][Ring1][P] | N#Cc1cnn2c6ccnc12.c16ccc5cc1.n15cncn1 |
45678 | Cc1nnc(-c2cnn(C)c2N)n1Cc1ccccc1 | [C][C][=N][N][=C][Branch1][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nnc5n13.c15cnn(C)c1N.c14ccccc1.C34 |
45679 | Cc1nnc(-c2cnn(C)c2N)n1Cc1ccc(F)cc1 | [C][C][=N][N][=C][Branch1][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][N][Ring1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nnc5n13.c15cnn(C)c1N.c14ccc(F)cc1.C34 |
45680 | Cc1nnc(-c2cnn(C)c2N)n1Cc1ccc2c(c1)OCO2 | [C][C][=N][N][=C][Branch1][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][N][Ring1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.Cc1nnc5n13.c15cnn(C)c1N.C34 |
45681 | c1cc(-c2ccc3c(c2)OCO3)nc(Cn2cncn2)n1 | [C][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=N][Ring2][Ring1][Branch1] | c16ccc2c(c1)OCO2.c1cc6nc5n1.n14cncn1.C45 |
45682 | Fc1ccc(OCc2nccc(-c3ccc4c(c3)OCO4)n2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][N][O][C][C][=N][C][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | c18ccc2c(c1)OCO2.Fc1ccc6cc1.c17nccc8n1.O56.C57 |
45683 | Fc1ccc(OCc2nccc(-c3ccc(-n4cncn4)cc3)n2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][#C][O][C][C][=N][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][=N][Ring1][P][C][=C][Ring2][Ring1][=Branch2] | Fc1ccc6cc1.c17nccc9n1.c19ccc8cc1.n18cncn1.O56.C57 |
45684 | Cn1c(O)c(C(=O)Cn2ccnc2)c(=O)n(C)c1=O | [C][N][C][Branch1][C][O][=C][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][P][=O] | Cn1c(O)c3c(=O)n(C)c1=O.n14ccnc1.C3(=O)C4 |
45685 | COc1ccc(-c2csc(-n3cccn3)n2)cc1 | [C][O][C][=C][C][=C][Branch1][P][C][=C][S][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S] | c14ccc6cc1.c16csc5n1.n15cccn1.CO4 |
45686 | COc1ccc(-c2c(C)nc3c(-c4ccccn4)cnn3c2N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][Branch1][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][N][Ring1][O][C][=Ring1][S][N][C][=C][Ring2][Ring1][#Branch1] | c17c(C)nc2c6cnn2c1N.c15ccc7cc1.c16ccccn1.CO5 |
45687 | COc1cc2c(cc1OC)C1Cc3c(cnn3C)C(=O)N1CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][C][Ring2][Ring1][Ring1] | c14cc2c(cc15)C1Cc3c(cnn3C)C(=O)N1CC2.CO4.O5C |
45688 | CCNC(=O)Nc1nnc(SCc2cccc(OC)c2)s1 | [C][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][S][Ring1][#C] | c19cccc5c1.c18nnc%10s1.C34=O.CC6.N36.N48.S7%10.C79.O5C |
45689 | CCNC(=O)Nc1nnc(SCc2cccc(F)c2)s1 | [C][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][=C] | c18cccc(F)c1.c17nnc9s1.C34=O.CC5.N35.N47.S69.C68 |
45691 | CC(=O)Nc1nnc(SCc2cccc(C(F)(F)F)c2)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Branch1][S][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][S][Ring1][P] | c16cccc7c1.c15nnc8s1.C7(F)(F)F.CC3=O.N35.S48.C46 |
45692 | Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1ccccc1 | [C][C][=C][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][NH1][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1c2c(=O)[nH]n1S(=O)(=O)c1ccccc1.C2CO |
45693 | Cc1ccc(-n2cc(C(=O)c3ccccc3O)cn2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=C][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc6cc1.c15ccccc1O.n16cc4cn1.C45=O |
45694 | O=C(CC1Sc2ccccc2NC1=O)NCc1cccc(Cl)c1 | [O][=C][Branch1][P][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | C15Sc2ccccc2NC1=O.c16cccc(Cl)c1.O=C3C5.N34.C46 |
45695 | O=c1[nH]nc(-c2ccc3c(c2)CCC3)c2ccccc12 | [O][=C][NH1][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | O=c1[nH]nc4c2ccccc12.c14ccc2c(c1)CCC2 |
45696 | COc1cccc(Cn2c(=O)c3ccccc3n3nc(C)cc23)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][=C][Ring1][#C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | n15c(=O)c2ccccc2n2nc(C)cc12.c14cccc6c1.CO4.C56 |
45697 | N#Cc1cnn2ccc(-c3ccc4c(c3)CCC4)nc12 | [N][#C][C][C][=N][N][C][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=N][C][=Ring2][Ring1][C][Ring1][#C] | N#Cc1cnn2ccc5nc12.c15ccc2c(c1)CCC2 |
45698 | CSc1nc2nc(-c3ccc4c(c3)CCC4)ccn2n1 | [C][S][C][N][=C][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][N][Ring1][#C][N][=Ring2][Ring1][C] | c15nc2nc6ccn2n1.c16ccc2c(c1)CCC2.CS5 |
45699 | COc1ccc(CN2CCc3c(C)nc4ncnn4c32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][#Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | N16CCc2c(C)nc3ncnn3c21.c15ccc7cc1.CO5.C67 |
45700 | COc1ccc(Cn2nc(C)n(-c3cccc(F)c3)c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][N][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1] | n15nc(C)n7c1=O.c14ccc6cc1.c17cccc(F)c1.CO4.C56 |
45701 | Cc1n[nH]c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl | [C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][N][Branch1][C][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | Cc1n[nH]c(=O)n1N(C)c1ncc2cc1Cl.C2(F)(F)F |
45702 | Cc1nn(Cc2ccc(Cl)cc2)c(=O)n1-c1cccc(F)c1 | [C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1nn3c(=O)n15.c14ccc(Cl)cc1.c15cccc(F)c1.C34 |
45703 | Nc1nc(Sc2ccc(F)cc2)c2nc[nH]c2n1 | [N][C][=N][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P] | Nc1nc3c2nc[nH]c2n1.c14ccc(F)cc1.S34 |
45704 | Cc1nn(-c2cccc3cccnc23)c(=O)c2ccccc12 | [C][C][=N][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | Cc1nn4c(=O)c2ccccc12.c14cccc2cccnc12 |
45705 | CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3[nH]ncc23)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc(S5(=O)=O)cc1.c17cccc2[nH]ncc12.CC4=O.N46.N57 |
45706 | O=C(Nc1cccc2[nH]ncc12)NC1CCCCC1 | [O][=C][Branch1][#C][N][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | c15cccc2[nH]ncc12.C16CCCCC1.O=C34.N35.N46 |
45707 | Cc1nc(-n2cc(-c3ccccc3)nn2)nc2c1CCCC2 | [C][C][=N][C][Branch2][Ring1][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][=N][C][=C][Ring1][P][C][C][C][C][Ring1][=Branch1] | Cc1nc4nc2c1CCCC2.n14cc5nn1.c15ccccc1 |
45708 | Cc1ccc(-n2c(C)nn(Cc3ccc(Cl)cc3)c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][Branch1][C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | n16c(C)nn4c1=O.Cc1ccc6cc1.c15ccc(Cl)cc1.C45 |
45709 | Cc1nn(Cc2ccccc2)c(=O)n1-c1ccc(F)cc1 | [C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nn3c(=O)n15.c15ccc(F)cc1.c14ccccc1.C34 |
45710 | CCOC(=O)Cn1nc(C)n(-c2ccc(F)cc2)c1=O | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][=O] | n15nc(C)n6c1=O.c16ccc(F)cc1.C3(=O)C5.CC4.O34 |
45711 | Cc1nn(Cc2ccc(Cl)cc2)c(=O)n1-c1ccc(F)cc1 | [C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nn3c(=O)n15.c14ccc(Cl)cc1.c15ccc(F)cc1.C34 |
45712 | Cc1ccc(CNC(=O)Cc2noc3ccccc23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c16noc2ccccc12.Cc1ccc7cc1.C4(=O)C6.C57.N45 |
45713 | O=C(Cc1noc2ccccc12)NCc1cccc(Cl)c1 | [O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15noc2ccccc12.c16cccc(Cl)c1.O=C3C5.N34.C46 |
45714 | CCOC(=O)c1sc(Cc2nc(O)cs2)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][N][C][C][=N][C][Branch1][C][O][=C][S][Ring1][=Branch1][=N][C][=Ring1][N][C] | c15sc6nc1C.c17nc(O)cs1.C35=O.CC4.O34.C67 |
45715 | Oc1csc(Cc2nc(C(F)(F)F)cs2)n1 | [O][C][=C][S][C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][=N][Ring1][#C] | Oc1csc3n1.c14nc5cs1.C5(F)(F)F.C34 |
45717 | Cc1ccc(-c2csc(Cc3nc(O)cs3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][S][C][Branch1][N][C][C][=N][C][Branch1][C][O][=C][S][Ring1][=Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C] | Cc1ccc6cc1.c16csc4n1.c15nc(O)cs1.C45 |
45718 | O=C(c1cnn(-c2cccc(F)c2)c1)c1ccccc1O | [O][=C][Branch2][Ring1][Branch1][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | c15cccc(F)c1.c14ccccc1O.c13cnn5c1.O=C34 |
45719 | CCOC(=O)c1csc(Cc2nc(O)cs2)n1 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][N][C][C][=N][C][Branch1][C][O][=C][S][Ring1][=Branch1][=N][Ring1][N] | c15csc6n1.c17nc(O)cs1.C35=O.CC4.O34.C67 |
45720 | CC(=O)c1sc(Cc2nc(O)cs2)nc1C | [C][C][=Branch1][C][=O][C][S][C][Branch1][N][C][C][=N][C][Branch1][C][O][=C][S][Ring1][=Branch1][=N][C][=Ring1][N][C] | c13sc4nc1C.c15nc(O)cs1.CC3=O.C45 |
45721 | Oc1csc(Cc2nc(-c3ccccc3)cs2)n1 | [O][C][=C][S][C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][=N][Ring1][P] | Oc1csc4n1.c15nc6cs1.c16ccccc1.C45 |
45722 | COc1ccc(C2COc3ccccc3C(=O)N2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][Ring2][Ring1][C] | C15COc2ccccc2C(=O)N1.c14ccc5cc1.CO4 |
45723 | O=C1OCC2=C1C(c1ccccc1)c1cc3c(cc1N2)OCO3 | [O][=C][O][C][C][=C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][N][Ring1][S][O][C][O][Ring1][Branch2] | O=C1OCC2=C1C(c1ccccc1)c1cc3c(cc1N2)OCO3 |
45724 | COC(=O)c1ccc2nc(-c3ccc(S(C)(=O)=O)cc3)cn2c1 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][N][Ring1][#C][C][=Ring2][Ring1][Ring1] | c15ccc2nc6cn2c1.c16ccc(S(C)(=O)=O)cc1.C45=O.CO4 |
45725 | O=S(=O)(Nc1ccc2ocnc2c1)c1cccs1 | [O][=S][=Branch1][C][=O][Branch1][#C][N][C][=C][C][=C][O][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] | c14ccc2ocnc2c1.O=S3(=O)c1cccs1.N34 |
45726 | O=C(Nc1ccccc1)Nc1ccc2ocnc2c1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][O][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2ocnc2c1.c15ccccc1.O=C34.N35.N46 |
45727 | O=c1[nH]nc(CNc2ccc(Cl)cc2)c2ccccc12 | [O][=C][NH1][N][=C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | O=c1[nH]nc5c2ccccc12.c14ccc(Cl)cc1.C35.N34 |
45728 | Cc1nc(N)nc(C)c1C(=O)NCc1ccccc1 | [C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc(N)nc(C)c14.c15ccccc1.C24=O.N23.C35 |
45729 | CN(C)C(=O)c1cn(Cc2cccnc2)c(=O)c2ccccc12 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | c14cn5c(=O)c2ccccc12.c16cccnc1.CN3C.C34=O.C56 |
45731 | O=C(c1ccccc1)n1cc(-c2ccccn2)c(N2CCOCC2)n1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][P] | O=C4n1cc5c3n1.c14ccccc1.c15ccccn1.N13CCOCC1 |
45732 | CC(=O)n1cc(-c2ccccn2)c(N2CCOCC2)n1 | [C][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][P] | CC(=O)n1cc4c3n1.c14ccccn1.N13CCOCC1 |
45733 | COC(=O)Nc1cn(Cc2cccnc2)c(=O)c2ccccc12 | [C][O][C][=Branch1][C][=O][N][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | c15cn6c(=O)c2ccccc12.c17cccnc1.C34=O.CO3.N45.C67 |
45734 | CN(C)n1ccc2nc3oc4ccccc4c(=O)c3cc2c1=O | [C][N][Branch1][C][C][N][C][=C][C][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][C][=C][Ring1][#C][C][Ring2][Ring1][Ring1][=O] | CN(C)n1ccc2nc3oc4ccccc4c(=O)c3cc2c1=O |
45735 | N#Cc1ccccc1NCc1n[nH]c(=O)c2ccccc12 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c15n[nH]c(=O)c2ccccc12.N#Cc1ccccc14.N34.C35 |
45736 | CN(C=C1OC(=O)c2ccccc21)c1ccccc1 | [C][N][Branch2][Ring1][C][C][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | CN3C=C1OC(=O)c2ccccc21.c13ccccc1 |
45738 | CCC(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3)CC2)c1 | [C][C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring1] | N14CCN5CC1.c17c[nH]c6c1.c15ccccc1.CCC7=O.C46=O |
45739 | CNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c[nH]1 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][NH1][Ring1][=C] | c16ccc(Cl)cc1.c14cc5c[nH]1.C34=O.C56=O.CN3 |
45740 | CN(C)C(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)c[nH]1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][NH1][Ring1][#C] | c16ccc(Cl)cc1Cl.c14cc5c[nH]1.CN3C.C34=O.C56=O |
45741 | COC(=O)Cc1c(C(=O)OC)nnn1-c1ccc(C(F)(F)F)cc1 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][=N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c15c4nnn17.c17ccc6cc1.C2(=O)C5.C6(F)(F)F.C34=O.CO2.O3C |
45742 | CSc1nc2nccc(-c3ccc(Br)cc3)n2n1 | [C][S][C][N][=C][N][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][Ring1][=N][N][=Ring1][S] | c14nc2nccc5n2n1.c15ccc(Br)cc1.CS4 |
45743 | COc1ccc(-c2ccnc3nc(SC)nn23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=N][C][=N][C][Branch1][Ring1][S][C][=N][N][Ring1][O][Ring1][#Branch1][C][=C][Ring1][P] | c16ccnc2nc5nn12.c14ccc6cc1.CO4.S5C |
45744 | O=c1[nH]nc2ccc(Sc3cccc(C(F)(F)F)c3)nn12 | [O][=C][NH1][N][=C][C][=C][C][Branch2][Ring1][Ring2][S][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][N][Ring2][Ring1][Ring2][Ring1][P] | O=c1[nH]nc2ccc5nn12.c16cccc4c1.C4(F)(F)F.S56 |
45745 | O=c1[nH]nc2ccc(SCc3cccc(C(F)(F)F)c3)nn12 | [O][=C][NH1][N][=C][C][=C][C][Branch2][Ring1][Branch1][S][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][N][Ring2][Ring1][Branch1][Ring2][Ring1][C] | O=c1[nH]nc2ccc7nn12.c15cccc6c1.C6(F)(F)F.S47.C45 |
45746 | N#Cc1c(Sc2ccccc2)nc2sccn12 | [N][#C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][S][C][=C][N][Ring1][#C][Ring1][Branch1] | N#Cc1c3nc2sccn12.c14ccccc1.S34 |
45747 | COC(=O)C1=C(C)N(CCc2c[nH]c3ccc(OC)cc23)C(=O)C1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][C][=C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2] | C4(=O)C1=C(C)N6C(=O)C1.c17c[nH]c2ccc5cc12.C6C7.CO4.O5C |
45748 | CCOC(=O)CS(=O)(=O)c1ccc(OC)cc1 | [C][C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | C2(=O)CS(=O)(=O)c1ccc4cc1.CC3.O23.O4C |
45749 | O=C(c1ccc(-n2ccnc2)cc1)c1ccc(-n2ccnc2)cc1 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O] | c13ccc5cc1.c14ccc6cc1.n15ccnc1.n16ccnc1.O=C34 |
45750 | O=c1c2ccccc2oc2nc(-c3cccnc3)ccc12 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring1][N] | O=c1c2ccccc2oc2nc4ccc12.c14cccnc1 |
45751 | O=S(=O)(NCc1ccccc1-n1ccnc1)c1ccc(Cl)cc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=S3(=O)c1ccc(Cl)cc1.c14ccccc15.n15ccnc1.N23.C24 |
45752 | O=c1c2ccccc2oc2nc(-c3ccncc3)ccc12 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring1][N] | O=c1c2ccccc2oc2nc4ccc12.c14ccncc1 |
45754 | Nc1nccc(-c2cnc3sc4ccccc4n3c2=O)n1 | [N][C][=N][C][=C][C][Branch2][Ring1][Branch1][C][=C][N][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Ring1][=N][=O][=N][Ring2][Ring1][Ring2] | c15cnc2sc3ccccc3n2c1=O.Nc1nccc5n1 |
45755 | O=S(=O)(CC=Cc1ccccc1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S(=O)(CC=2)c1ccccc1.C=2c1ccccc1 |
45756 | O=c1c2ccccc2oc2nc(=O)n(-c3ccccc3)cc12 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][Ring1][=N] | O=c1c2ccccc2oc2nc(=O)n4cc12.c14ccccc1 |
45757 | Cc1ccc(-n2cc3c(=O)c4ccccc4oc3nc2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=N][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] | n15cc2c(=O)c3ccccc3oc2nc1=O.Cc1ccc5cc1 |
45758 | CN(C(=O)c1ccc(Cl)cc1)c1c2c(nn1C)CCCC2 | [C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][=Branch2] | c14c2c(nn1C)CCCC2.c15ccc(Cl)cc1.CN34.C35=O |
45759 | Cc1snc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)c1C#N | [C][C][S][N][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring1][P][C][#N] | Cc1snc(S(=O)(=O)C3)c1C#N.c13ccc(Cl)cc1Cl |
45760 | CCN(CC)C(=O)c1cc2c(=O)c3cc(Cl)ccc3oc2nc1C | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=Ring1][N][N][=C][Ring1][S][C] | c17cc2c(=O)c3cc(Cl)ccc3oc2nc1C.N456.C47=O.CC5.C6C |
45761 | Cc1snc(S(=O)(=O)Cc2c(F)cccc2Cl)c1C#N | [C][C][S][N][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][P][C][#N] | Cc1snc(S(=O)(=O)C3)c1C#N.c13c(F)cccc1Cl |
45762 | Cc1snc(S(=O)(=O)Cc2ccc(Cl)cc2)c1C#N | [C][C][S][N][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][S][C][#N] | Cc1snc(S(=O)(=O)C3)c1C#N.c13ccc(Cl)cc1 |
45763 | Cc1ccc(CS(=O)(=O)c2nsc(C)c2C#N)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][C] | C3S(=O)(=O)c1nsc(C)c1C#N.Cc1ccc3cc1 |
45764 | CN(C)c1nnnn1-c1ccc(Oc2ccccc2)cc1 | [C][N][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c16ccc3cc1.c15nnnn16.c14ccccc1.CN5C.O34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.