635 SMILES Strings for Poly [ADP-ribose] polymerase tankyrase-1

Compound Name
SMILES String
Brc1ccc(CCNC(=O)c2ccccc2N2CCC(=O)NC2=O)cc1
Brc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Brc1cccc2NC(=O)C3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12
Brc1cccc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12
CC#CCOc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc3CCOCc3c(=O)[nH]2)CC1
CC#Cc1ccc2c(nc(CSc3ccc(cc3)C(O)=O)[nH]c2=O)c1C
CC#Cc1ccc2c(nc(CSc3ncccn3)[nH]c2=O)c1C
CC(=O)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
CC(=O)Nc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
CC(C)(C)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1
CC(C)(C)OC(=O)N1CCC2(CC1)CCN(CC2)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
CC(C)(C)OC(=O)N1CCC2(CCN(C2)C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1
CC(C)(C)OC(=O)N1CCC2(CCN(C2)C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
CC(C)(C)c1ccc(cc1)-c1nc2c3ccccc3sc2c(=O)[nH]1
CC(C)(C)c1ccc(cc1)-c1nc2ccc(F)cc2c(=O)[nH]1
CC(C)(C)c1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
CC(C)(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1
CC(C)(CC(=O)N1CCC(CC1)C(=O)c1ccc(cc1)C(O)=O)Cc1cc2ccccc2c(=O)[nH]1
CC(C)(CC(=O)N1CCC(CC1)C(=O)c1ccc(cc1)C(O)=O)Cc1nc2ccccc2c(=O)[nH]1
CC(C)(CC(=O)N1CCC(CC1)C(=O)c1cccc(c1)C(O)=O)Cc1cc2ccccc2c(=O)[nH]1
CC(C)(CC(=O)N1CCC(CC1)C(=O)c1cccc(c1)C(O)=O)Cc1nc2ccccc2c(=O)[nH]1
CC(C)(O)c1ccc(cc1)-c1nc2c(Cl)cccc2c(=O)[nH]1
CC(C)(O)c1ccc(cc1)-c1nc2c(F)cc(F)cc2c(=O)[nH]1
CC(C)(O)c1ccc(cc1)-c1nc2c(F)ccc(F)c2c(=O)[nH]1
CC(C)(O)c1ccc(cc1)-c1nc2c(F)cccc2c(=O)[nH]1
CC(C)(O)c1ccc(cc1)-c1nc2ccc(Cl)cc2c(=O)[nH]1
CC(C)(O)c1ccc(cc1)-c1nc2ccc(F)c(F)c2c(=O)[nH]1
CC(C)(O)c1ccc(cc1)-c1nc2ccc(F)cc2c(=O)[nH]1
CC(C)(O)c1ccc(cc1)-c1nc2cccc(Cl)c2c(=O)[nH]1
CC(C)(O)c1ccc(cc1)-c1nc2cccc(F)c2c(=O)[nH]1
CC(C)(O)c1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
CC(C)(O)c1ccc(nc1)-c1nc2ccc(F)cc2c(=O)[nH]1
CC(C)(OCCO)c1ccc(cc1)-c1nc2ccc(F)cc2c(=O)[nH]1
CC(C)C1Cc2nc(O)c(cc2CO1)C#N
CC(C)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1
CC(C)C[C@@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1nc2ccccc2c(=O)[nH]1
CC(C)C[C@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1nc2ccccc2c(=O)[nH]1
CC(C)N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1
CC(C)Oc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
CC(C)[C@@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1nc2ccccc2c(=O)[nH]1
CC(C)[C@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1nc2ccccc2c(=O)[nH]1
CC(C)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
CC(C)c1ccc(cc1)C1NC(=O)c2ccccc2N1
CC(C)c1cccc(Nc2nc3ccccc3n3nnnc23)c1
CC(C)n1cc(cn1)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2n(C)ccc2c(=O)[nH]1
CC(C)n1cc(cn1)C(=O)C1CCN(CC1)C(=O)CCCc1nc2n(C)ccc2c(=O)[nH]1
CC(C)n1cc2CN(Cc2n1)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
CC(N(C)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1)c1nc2CCOCc2c(=O)[nH]1
CC(N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1)c1ccc(F)cc1F
CC(N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1)c1cccs1
CC(N1CCN(CC1)c1nc2N(C)CCCc2c(=O)[nH]1)c1ncc(F)cn1 |w:1.0|
CC(N1CCN(CC1)c1nc2N(C)CCCc2c(=O)[nH]1)c1ncccn1
CC(N1CCN(CC1)c1nc2N(C)CCCc2c(=O)[nH]1)c1ncccn1 |w:1.0|
CC1CN(Cc2nnc(n12)C(F)(F)F)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
CC1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O
CCC(N1CCN(CC1)c1nc2N(C)CCCc2c(=O)[nH]1)c1ncccn1
CCC(N1CCN(CC1)c1nc2N(C)CCCc2c(=O)[nH]1)c1ncccn1 |w:2.1|
CCCN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1
CCCOc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
CCCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O
CCCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3Cl)C(=O)NC)cc2[nH]c1=O
CCCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3F)C(=O)NC)cc2[nH]c1=O
CCN(C(=O)N1CCC(CC1)C(=O)c1ccc2c(nn(C)c2c1)C(O)=O)c1ccc(OC)cc1
CCN(C(=O)N1CCC(CC1)C(=O)c1ccc2cc(C(O)=O)n(C)c2c1)c1ccc(OC)cc1
CCN(C(=O)N1CCC(CC1)C(=O)c1ccc2cnn(C)c2c1)c1ccc(cc1)C(O)=O
CCN(C(=O)N1CCC(CC1)C(=O)c1ccc2n(C)c(cc2c1)C(O)=O)c1ccc(OC)cc1
CCN(C(=O)N1CCC(CC1)C(=O)c1ccc2n(C)ncc2c1)c1ccc(cc1)C(O)=O
CCN(C(=O)N1CCC(CC1)C(=O)c1ccc2ncn(C)c2c1)c1ccc(cc1)C(O)=O
CCNC(=O)c1ccc(cn1)N1CCN(Cc2cnc3cc(CC)c(=O)[nH]c3c2)CC1
CCOc1ccc(cc1)-n1c(SCc2nc(no2)-c2ccc(OC)cc2)nnc1-c1ccncc1
CCOc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
CCOc1ccc(cc1F)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3nccnc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(1.18,-57.78,;2.08,-56.54,;3.59,-56.7,;4.49,-55.47,;6.01,-55.63,;6.9,-54.39,;6.29,-53.01,;4.77,-52.84,;3.87,-54.07,;7.18,-51.78,;6.71,-50.31,;7.95,-49.39,;9.21,-50.31,;10.68,-49.82,;12.05,-50.53,;12.76,-49.16,;11.38,-48.45,;14.23,-48.68,;14.56,-47.17,;13.41,-46.13,;16.03,-46.68,;16.34,-45.17,;17.81,-44.69,;18.97,-45.72,;18.65,-47.24,;19.79,-48.27,;19.48,-49.77,;18,-50.26,;16.86,-49.22,;17.18,-47.72,;8.73,-51.78,;9.63,-53.02,;9,-54.41,;9.9,-55.64,;11.41,-55.48,;12.03,-54.08,;11.13,-52.85,;11.75,-51.45,)|
CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(2.31,-18.95,;3.77,-18.47,;4.92,-19.5,;6.38,-19.02,;7.54,-20.05,;9,-19.57,;9.31,-18.07,;8.17,-17.04,;6.7,-17.51,;10.77,-17.6,;11.25,-16.13,;12.79,-16.13,;13.26,-17.6,;14.73,-18.07,;15.42,-19.45,;16.8,-18.75,;16.1,-17.38,;18.26,-19.23,;19.41,-18.2,;19.09,-16.69,;20.87,-18.67,;22,-17.64,;23.47,-18.11,;23.79,-19.62,;22.65,-20.65,;21.19,-20.18,;12.02,-18.5,;12.02,-20.04,;10.68,-20.81,;10.68,-22.34,;12.02,-23.12,;13.36,-22.34,;13.35,-20.8,;14.68,-20.03,)|
CC[C@@H](C)N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1 |r|
CC[C@H](C)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1 |r|
CC[C@H](C)N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1 |r|
CCc1cc(=O)[nH]c(CN2CCC(N3CCC(CC3)C(=O)c3ccc(OC)cc3)C2=O)n1
CCc1cc2cnc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O
CCc1cc2cnc(CN3CCN(CC3)c3ccc(nc3Cl)C(=O)NC)cc2[nH]c1=O
CCc1cc2cnc(CN3CCN(CC3)c3ccc(nc3F)C(=O)NC)cc2[nH]c1=O
CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O
CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3)C(N)=O)cc2[nH]c1=O
CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3C(F)(F)F)C(=O)NC)cc2[nH]c1=O
CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3C(F)F)C(=O)NC)cc2[nH]c1=O
CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3C)C(=O)NC)cc2[nH]c1=O
CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3Cl)C(=O)NC)cc2[nH]c1=O
CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3F)C(=O)NC)cc2[nH]c1=O
CCc1nc(ccc1N1CCN(Cc2ccc3nc(CC)c(=O)[nH]c3c2)CC1)C(=O)NC
CCc1nc2cc(F)c(CN3CCN(CC3)c3ccc(nc3F)C(=O)NC)cc2[nH]c1=O
CCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O
CCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3C(F)(F)F)C(=O)NC)cc2[nH]c1=O
CCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3C(F)F)C(=O)NC)cc2[nH]c1=O
CCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3C)C(=O)NC)cc2[nH]c1=O
CCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3Cl)C(=O)NC)cc2[nH]c1=O
CCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3F)C(=O)NC)cc2[nH]c1=O
CCn1cc(cn1)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2n(C)ccc2c(=O)[nH]1
CN(C(C)=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
CN(C)CCOc1cc2N(C)C(=O)C3(CCN(CC3)c3nc4N(C)CCCc4c(=O)[nH]3)c2c(F)c1
CN(C)Cc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2ccccc2c(=O)[nH]1
CN(C)c1cc2N(C)C(=O)C3(CCN(CC3)c3nc4N(C)CCCc4c(=O)[nH]3)c2c(F)c1
CN(C)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
CN(CCc1nc2ccccc2c(=O)[nH]1)C(=O)N1CCC(CC1)C(=O)c1cnn(C)c1
CN(Cc1ccc(cc1)-n1cccn1)C(=O)c1ccccc1N1CCC(=O)NC1=O
CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(F)cc2F
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OC1CCN(C)CC1)cc2F
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OCC(O)=O)cc2F
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OCCN1CCCC1)cc2F
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OCCN1CCCCC1)cc2F
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OCCN1CCN(C)CC1)cc2F
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OCCN1CCOCC1)cc2F
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OCCO)cc2F
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(cc2F)N1CCCCC1
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(cc2F)N1CCN(C)CC1
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(cc2F)N1CCNCC1
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(cc2F)N1CCOCC1
CN1CCC(CC1)c1ccc(cc1)-c1nc2c(C)cc(F)cc2c(=O)[nH]1
CN1CCCc2c1cc([nH]c2=O)-c1ccc(Br)cc1
CN1CCCc2c1cc([nH]c2=O)-c1ccc(Cl)cc1
CN1CCCc2c1cc([nH]c2=O)-c1ccc(cc1)C(F)(F)F
CN1CCCc2c1cc([nH]c2=O)-c1ccccc1
CN1CCCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CC#N)c1cc(F)cc(F)c21
CN1CCCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CC(F)(F)F)c1cc(F)cc(F)c21
CN1CCCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CC(O)=O)c1cc(F)cc(F)c21
CN1CCCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CC(O)CO)c1cc(F)cc(F)c21
CN1CCCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CC1COC1)c1cc(F)cc(F)c21
CN1CCCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CCO)c1cc(F)cc(F)c21
CN1CCCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CS(C)(=O)=O)c1cc(F)cc(F)c21
CN1CCCc2c1nc([nH]c2=O)N1CCC2(CN(CCO)c3cc(F)cc(F)c23)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccc2C#N)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccc2C)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccc2Cl)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccc2F)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ccccn2)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2cnccn2)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncc(C)cn2)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncc(Cl)cn2)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncc(F)cc2F)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncc(F)cn2)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncc(cn2)C(F)(F)F)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2nccc(C)n2)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2nccc(Cl)n2)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2nccc(n2)C(F)(F)F)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccc2Br)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccc2C#N)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccc2C)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccc2Cl)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccc2F)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccc2O)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2ncccn2)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2nccnc2C)CC1
CN1CCCc2c1nc([nH]c2=O)N1CCN(Cc2nccnc2Cl)CC1
CN1CCN(CC1)c1ccc(cc1)-c1nc2c(C)cc(F)cc2c(=O)[nH]1
CN1CCN(CC1)c1ccc(cc1)-c1nc2ccc(F)cc2c(=O)[nH]1
CN1CCN(CC1)c1nc2CCCCc2c(=O)[nH]1
CN1CCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CCO)c1cc(F)cc(F)c21
CN1CCc2c1nc([nH]c2=O)N1CCC2(CN(CCO)c3cc(F)cc(F)c23)CC1
CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(CC(F)(F)F)c(=O)[nH]c4c3)CC2)c(F)n1
CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(CC(F)F)c(=O)[nH]c4c3)CC2)c(F)n1
CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(CCF)c(=O)[nH]c4c3)CC2)c(F)n1
CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(c(=O)[nH]c4c3)C(F)(F)F)CC2)c(Cl)n1
CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(c(=O)[nH]c4c3)C(F)(F)F)CC2)c(F)n1
CNC(=O)c1ccc(cn1)N1CCN(Cc2ccc3nc(CC(F)(F)F)c(=O)[nH]c3c2)CC1
CNC(=O)c1ccc(cn1)N1CCN(Cc2ccc3nc(CC(F)F)c(=O)[nH]c3c2)CC1
CNC(=O)c1ccc(cn1)N1CCN(Cc2ccc3nc(CCF)c(=O)[nH]c3c2)CC1
CNC(=O)c1ccc(cn1)N1CCN(Cc2ccc3nc(c(=O)[nH]c3c2)C(C)(F)F)CC1
CNC(=O)c1ccc(cn1)N1CCN(Cc2ccc3nc(c(=O)[nH]c3c2)C(F)(F)F)CC1
CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
COC(=O)c1ccc(cc1)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2ccccc2c(=O)[nH]1
COC(=O)c1ccc(cc1C)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2c(C)cccc2c(=O)[nH]1
COC(=O)c1ccc(cc1C)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2ccccc2c(=O)[nH]1
COC(=O)c1cccc(c1)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2c(C)cccc2c(=O)[nH]1
COC(=O)c1cccc(c1)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2ccccc2c(=O)[nH]1
COC(=O)c1cccc(c1)C(=O)C1CCN(CC1)C(=O)C[C@@H](C)Cc1nc2c(C)cccc2c(=O)[nH]1
COC(=O)c1cccc(c1)C(=O)C1CCN(CC1)C(=O)C[C@H](C)Cc1nc2c(C)cccc2c(=O)[nH]1
COCC(=O)N1CCN(CC1)C(=O)[C@H]1CC[C@H](Cn2c(=O)n(C)c3ccc(OC)cc3c2=O)CC1 |r,wU:16.17,wD:13.13,(-16.01,5.07,;-16.01,3.84,;-14.68,3.07,;-14.68,1.53,;-15.75,.91,;-13.35,.75,;-13.35,-.79,;-12.02,-1.56,;-10.68,-.79,;-10.68,.75,;-12.02,1.52,;-9.35,-1.56,;-9.34,-2.79,;-8.01,-.78,;-6.68,-1.55,;-5.34,-.78,;-5.35,.76,;-4.02,1.54,;-2.68,.77,;-2.68,-.77,;-3.75,-1.39,;-1.33,-1.54,;-1.33,-2.77,;,-.77,;1.33,-1.54,;2.66,-.77,;2.66,.77,;4,1.54,;5.06,.92,;1.33,1.54,;,.77,;-1.33,1.54,;-1.33,2.77,;-6.69,1.53,;-8.02,.76,)|
COCCN(C)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
COCCN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(OC)cc1
COCCN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)c1nnc(o1)-c1ccccc1
COCCN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(F)cc2F
COCCNC(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
COCCOC(C)(C)c1ccc(cc1)-c1nc2ccc(F)cc2c(=O)[nH]1
COCCOc1cc2N(C)C(=O)C3(CCN(CC3)c3nc4N(C)CCCc4c(=O)[nH]3)c2c(F)c1
COCCOc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
COc1cc(CC=C)cc(c1O)-c1cc(CC=C)cc(O)c1O
COc1cc2N(C)C(=O)C3(CCN(CC3)c3nc4N(C)CCCc4c(=O)[nH]3)c2c(F)c1
COc1cc2ncnc(N3CCC(CN4Cc5ccccc5NC4=O)CC3)c2cc1OC
COc1ccc(CN(Cc2nc3CCOCc3c(=O)[nH]2)C(=O)CN2CCC(CC2)C(=O)c2ccc(F)cc2)cc1
COc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(CC3)C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2)cc1
COc1ccc(cc1)-c1cc(=O)c2ccc(O)cc2o1
COc1ccc(cc1)-c1cc2N(C)CCCc2c(=O)[nH]1
COc1ccc(cc1)-c1cnn(c1)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
COc1ccc(cc1)-c1nc(O)c2cccc(OC)c2n1
COc1ccc(cc1)-c1nc(O)c2ccccc2n1
COc1ccc(cc1)-c1nc2c(C)cccc2c(=O)[nH]1
COc1ccc(cc1)-c1nnc(o1)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
COc1ccc(cc1)-c1noc(CSc2nnc(-c3ccncc3)n2-c2ccc(OC)cc2)n1
COc1ccc(cc1)-c1noc(CSc2nnc(C)n2-c2ccc(OC)cc2)n1
COc1ccc(cc1)-n1c(SCc2nc(no2)-c2ccc(C)cc2)nnc1-c1ccncc1
COc1ccc(cc1)-n1c(SCc2nc(no2)-c2ccccc2)nnc1-c1ccncc1
COc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC(F)F)Cc2nc3CCOCc3c(=O)[nH]2)CC1
COc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc3CCCCCc3c(=O)[nH]2)CC1
COc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc3CCCCc3c(=O)[nH]2)CC1
COc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc3CCOCc3c(=O)[nH]2)CC1
COc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2cc3CCOCc3c(=O)[nH]2)CC1
COc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2cc3CCOCc3c(=O)o2)CC1
COc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc(C)c(C)c(=O)[nH]2)CC1
COc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc3CCCCCc3c(=O)[nH]2)CC1
COc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc3CCCCc3c(=O)[nH]2)CC1
COc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc3CCCc3c(=O)[nH]2)CC1
COc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)CCC(C)(C)c1nc2ccccc2c(=O)[nH]1
COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)CCCc1cn2c(C)ccc2c(=O)[nH]1
COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)CCCc1cn2cc(F)cc2c(=O)[nH]1
COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)COCc1nc2c(F)cc(F)cc2c(=O)[nH]1
COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)COCc1nc2ccccc2c(=O)[nH]1
COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)N(C)CCc1nc2ccccc2c(=O)[nH]1
COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(CC(=O)Nc2nnc3SCCn23)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(CC(=O)Nc2nnc3ccccn23)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(CC(=O)Nc2nncc3OCCCc23)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(CC(=O)Nc2nnnn2C)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(CC(=O)Nc2noc3ccccc23)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(CC(=O)Nc2noc3ncccc23)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2cc3ccccc(=O)c3[nH]2)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2ccc(Cl)c(c2)C#N)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2cccc(Cl)c2C#N)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2cccc(Cl)c2[N+]#[C-])C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc(C)c(C)c(=O)[nH]2)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc(C)cc(=O)[nH]2)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc3CCCc3c(=O)[nH]2)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc3ccccc(=O)c3[nH]2)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc3ccsc3c(=O)[nH]2)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc3n(C)ncc3c(=O)[nH]2)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc3sc(C)cc3c(=O)[nH]2)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2ncc(C)c(=O)[nH]2)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nccc(=O)[nH]2)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1CCCN(CCC2NC(=O)C3=C(CCOC3)N2)C1=O |r,t:29|
COc1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1CCCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O |r|
COc1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1CCN(CC(=O)Nc2nnc3SCCn23)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1CCN(Cc2cc3ccccc(=O)c3[nH]2)C1=O |r|
COc1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O |r|
COc1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1CCN(Cc2nc3ccccc(=O)c3[nH]2)C1=O |r|
COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCCN(CCC2NC(=O)C3=C(CCOC3)N2)C1=O |r,t:29|
COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O |r|
COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(CC(=O)Nc2nnc3SCCn23)C1=O
COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2cc3ccccc(=O)c3[nH]2)C1=O |r|
COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O |r|
COc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2nc3ccccc(=O)c3[nH]2)C1=O |r|
COc1ccc(cc1)C(=O)Nc1ccc(C(=O)NCC2(CCOCC2)c2ccc(OC)cc2)c(Cl)c1
COc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)N(c1ccncn1)c1ccccc1Cl
COc1ccc(cc1)C(N)=O
COc1ccc(cc1)C1(CNC(=O)c2ccc(NC(=O)c3ccc(C)o3)cc2)CCOCC1
COc1ccc(cc1)C1(CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)CCOCC1
COc1ccc(cc1)C1(CNC(=O)c2ccc(NC(=O)c3ccco3)cc2Cl)CCOCC1
COc1ccc(cc1)C1(CNC(=O)c2ccc(NC(=O)c3cnc(C)o3)cc2Cl)CCOCC1
COc1ccc(cc1)N1CCN(CC1)c1nc2CCC(F)(F)Cc2c(=O)[nH]1
COc1ccc(cc1)N1CCN(CC1)c1nc2CCCCc2c(=O)[nH]1
COc1ccc(cc1)N1CCN(CC1)c1nc2CCOCc2c(=O)[nH]1
COc1ccc(cc1)N1CCN(CC1)c1nc2CCSCc2c(=O)[nH]1
COc1ccc(cc1C)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
COc1ccc(cc1C)C(=O)C1CCN(CC1)C(=O)CCCc1nc2c(C)scc2c(=O)[nH]1
COc1ccc(cc1C)C(=O)C1CCN(CC1)[C@@H]1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O |r|
COc1ccc(cc1C)C(=O)C1CCN(CC1)[C@@H]1CCN(Cc2nc3ccccc(=O)c3[nH]2)C1=O |r|
COc1ccc(cc1C)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O |r|
COc1ccc(cc1C)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2nc3ccccc(=O)c3[nH]2)C1=O |r|
COc1ccc(cc1Cl)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
COc1ccc(cc1OC)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
COc1ccc(cn1)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2n(C)ccc2c(=O)[nH]1
COc1ccc(cn1)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2n(C)ncc2c(=O)[nH]1
COc1ccc(cn1)C(=O)C1CCN(CC1)C(=O)CCCc1cn2cc(F)cc2c(=O)[nH]1
COc1ccc(cn1)C(=O)C1CCN(CC1)C(=O)COCc1nc2c(F)cc(F)cc2c(=O)[nH]1
COc1ccc(cn1)C(=O)C1CCN(CC1)C(=O)COCc1nc2ccccc2c(=O)[nH]1
COc1ccc2C(=O)C3(Cc2c1)CCN(CC(=O)N(CC(F)F)Cc1nc2CCOCc2c(=O)[nH]1)CC3
COc1ccc2C(=O)C3(Cc2c1)CCN(CC(=O)N(CC1CC1)Cc1nc2CCOCc2c(=O)[nH]1)CC3
COc1ccc2C(=O)C3(Cc2c1)CCN(CC3)C1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O
COc1ccc2C(=O)C3(Cc2c1)CCN(CC3)[C@@H]1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O
COc1ccc2C(=O)C3(Cc2c1)CCN(CC3)[C@H]1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O
COc1ccc2C(=O)CC(CC(=O)N3CCN(CC3)C(=O)c3ccccc3N3CCC(=O)NC3=O)c2c1
COc1ccc2C(=O)CC(CC(=O)NCCNC(=O)c3ccccc3N3CCC(=O)NC3=O)c2c1
COc1ccc2C(=O)CC(CC(=O)N[C@@H](CNC(=O)c3ccccc3N3CCC(=O)NC3=O)C(N)=O)c2c1 |r|
COc1ccc2N(CCCc2c1)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
COc1ccc2c(n[nH]c2c1)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
COc1cccc(CN(Cc2nc3CCOCc3c(=O)[nH]2)C(=O)CN2CCC(CC2)C(=O)c2ccc(F)cc2)c1
COc1cccc(c1)C(=O)C1CCN(CC(=O)N(CC(F)F)Cc2nc3CCOCc3c(=O)[nH]2)CC1
COc1cccc(c1)N1CCN(CC1)c1nc2CCCCc2c(=O)[nH]1
COc1cccc(c1)N1CCN(CC1)c1nc2CCSCc2c(=O)[nH]1
COc1cccc2c(O)nc(nc12)-c1ccc(N)cc1
COc1cccc2c(O)nc(nc12)-c1ccc(cc1)[N+]([O-])=O
COc1cccc2c(O)nc(nc12)-c1ccccc1
COc1cccc2c1nc([nH]c2=O)-c1ccc(Br)cc1
COc1cccc2c1nc([nH]c2=O)-c1ccc(C)cc1
COc1cccc2c1nc([nH]c2=O)-c1ccc(Cl)cc1
COc1cccc2c1nc([nH]c2=O)-c1ccc(F)cc1
COc1cccc2c1nc([nH]c2=O)-c1ccc(cc1)C(C)(C)O
COc1cccc2c1nc([nH]c2=O)-c1ccc(cc1)C(F)(F)F
COc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12 |r,wU:28.32,wD:25.25,(50.15,-14.41,;51.48,-15.19,;51.48,-16.72,;50.15,-17.49,;50.15,-19.04,;51.49,-19.81,;52.83,-19.04,;54.17,-19.81,;54.17,-21.35,;52.84,-22.12,;51.51,-21.35,;50.18,-22.12,;50.18,-23.66,;51.52,-24.43,;52.85,-23.65,;54.19,-24.42,;55.53,-25.18,;51.54,-25.97,;50.13,-26.67,;53.12,-26.1,;51.37,-27.42,;55.51,-19.03,;56.85,-19.8,;55.51,-17.47,;56.84,-16.7,;58.17,-17.47,;58.17,-19.01,;59.5,-19.78,;60.83,-19.01,;60.83,-17.47,;59.49,-16.69,;62.17,-19.78,;62.17,-21.32,;63.5,-19.01,;64.83,-19.78,;64.83,-21.32,;66.16,-22.09,;67.49,-21.32,;67.49,-19.77,;66.16,-19.01,;54.15,-16.7,;54.15,-15.15,;52.82,-17.48,)|
COc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(O)=O)c(=O)c12 |r,wU:28.32,wD:25.25,(55.37,-28.24,;56.7,-29.01,;56.71,-30.55,;55.38,-31.32,;55.38,-32.86,;56.71,-33.63,;58.05,-32.87,;59.39,-33.63,;59.4,-35.17,;58.07,-35.95,;56.73,-35.18,;55.4,-35.95,;55.41,-37.49,;56.75,-38.26,;58.07,-37.48,;59.42,-38.24,;60.76,-39,;56.76,-39.79,;55.35,-40.49,;58.35,-39.93,;56.6,-41.24,;60.74,-32.86,;62.07,-33.62,;60.73,-31.3,;62.06,-30.53,;63.4,-31.29,;63.39,-32.84,;64.72,-33.6,;66.06,-32.84,;66.05,-31.29,;64.72,-30.52,;67.39,-33.61,;68.72,-32.84,;67.39,-35.15,;59.38,-30.52,;59.37,-28.98,;58.04,-31.31,)|
COc1ccccc1C(=O)C1CCN(CC(=O)N(CC(F)F)Cc2nc3CCOCc3c(=O)[nH]2)CC1
COc1ccccc1C1=CCN(CC1)c1nc2CCCCc2c(=O)[nH]1 |t:9|
COc1ccccc1C1CCN(CC1)c1nc2CCCCc2c(=O)[nH]1
COc1ccccc1CN1CCN(CC1)c1nc2N(C)CCCc2c(=O)[nH]1
COc1ccccc1N1CCC(CC1)c1nc2CCCCc2c(=O)[nH]1
COc1ccccc1N1CCCN(CC1)c1nc2CCCCc2c(=O)[nH]1
COc1ccccc1N1CCN(CC1)C1=NC2CCCCCC2C(=O)N1 |t:16|
COc1ccccc1N1CCN(CC1)c1nc2CCC(C)(C)Cc2c(=O)[nH]1
COc1ccccc1N1CCN(CC1)c1nc2CCC(C)Cc2c(=O)[nH]1
COc1ccccc1N1CCN(CC1)c1nc2CCC(F)(F)Cc2c(=O)[nH]1
COc1ccccc1N1CCN(CC1)c1nc2CCCCc2c(=O)[nH]1
COc1ccccc1N1CCN(CC1)c1nc2CCN(C)Cc2c(=O)[nH]1
COc1ccccc1N1CCN(CC1)c1nc2CCNCc2c(=O)[nH]1
COc1ccccc1N1CCN(CC1)c1nc2CCOCc2c(=O)[nH]1
COc1ccccc1N1CCN(CC1)c1nc2CCSCc2c(=O)[nH]1
COc1ccccc1N1CCN(CC1)c1nc2CC[S+]([O-])Cc2c(=O)[nH]1
COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
COc1ccccc1NC(=O)c1ccc(NC(=O)N2CCN(CC2)C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)cc1
COc1cccnc1CN1CCN(CC1)c1nc2N(C)CCCc2c(=O)[nH]1
COc1ccnc(CN2CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)n1
COc1ncc(cc1C)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2n(C)ncc2c(=O)[nH]1
CS(=O)(=O)c1ccc(nc1)-c1nnc(\C=C\c2nnc(o2)-c2ccc(cc2)C#N)n1-c1ccccc1Cl |(62.04,-5.04,;60.89,-4.01,;60.11,-2.67,;61.66,-2.66,;59.43,-4.48,;58.27,-3.45,;56.81,-3.93,;56.5,-5.43,;57.64,-6.47,;59.11,-5.99,;55.04,-5.91,;54.56,-7.37,;53.02,-7.37,;52.55,-5.91,;51.08,-5.43,;49.94,-6.46,;48.47,-5.99,;48,-4.52,;46.46,-4.52,;45.98,-5.98,;47.23,-6.89,;44.52,-6.46,;43.37,-5.43,;41.92,-5.9,;41.6,-7.41,;42.74,-8.44,;44.2,-7.96,;40.13,-7.89,;38.67,-8.37,;53.79,-5,;53.8,-3.47,;55.13,-2.69,;55.13,-1.14,;53.79,-.38,;52.46,-1.15,;52.46,-2.7,;51.13,-3.46,)|
C[C@@H](C1CC1)N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1 |r|
C[C@@H](CC(=O)N1CCC(CC1)C(=O)c1cccc(c1)C(O)=O)Cc1nc2c(C)cc(F)cc2c(=O)[nH]1
C[C@@H](CC(=O)N1CCC(CC1)C(=O)c1cccc(c1)C(O)=O)Cc1nc2c(C)cccc2c(=O)[nH]1
C[C@@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1cc2ccccc2c(=O)[nH]1
C[C@@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1nc2c(C)cc(F)cc2c(=O)[nH]1
C[C@@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1nc2ccccc2c(=O)[nH]1
C[C@@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(c1)C(C)C)Cc1nc2ccccc2c(=O)[nH]1
C[C@@H](COCCC(=O)N1CCN(CC1)c1ncc(cn1)C(F)(F)F)Nc1cn[nH]c(=O)c1C(F)(F)F |r|
C[C@@H](N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1)c1ccc(F)cc1 |r|
C[C@@H](N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1)c1ccccc1 |r|
C[C@@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r|
C[C@@]1(CCCN1)c1nc2c(cccc2[nH]1)C(N)=O
C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r|
C[C@H](C1CC1)N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1 |r|
C[C@H](CC(=O)N1CCC(CC1)C(=O)c1cccc(c1)C(O)=O)Cc1nc2c(C)cc(F)cc2c(=O)[nH]1
C[C@H](CC(=O)N1CCC(CC1)C(=O)c1cccc(c1)C(O)=O)Cc1nc2c(C)cccc2c(=O)[nH]1
C[C@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1cc2ccccc2c(=O)[nH]1
C[C@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1nc2c(C)cc(F)cc2c(=O)[nH]1
C[C@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(C)c1)Cc1nc2ccccc2c(=O)[nH]1
C[C@H](CC(=O)N1CCC(CC1)C(=O)c1cnn(c1)C(C)C)Cc1nc2ccccc2c(=O)[nH]1
C[C@H](N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1)c1ccc(F)cc1 |r|
C[C@H](N(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1)c1ccccc1 |r|
C[C@H]1CN(C[C@@H](C)N1)c1cc(C)c(cn1)-c1ccc(cc1)-c1nc2n(C)ccc2c(=O)[nH]1 |r|
C[C@H]1CN(C[C@@H](C)N1)c1cc2N(C)C(=O)C3(CCN(CC3)c3nc4N(C)CCCc4c(=O)[nH]3)c2c(F)c1 |r|
C[C@H]1CN(C[C@@H](C)O1)c1cc2N(C)C(=O)C3(CCN(CC3)c3nc4N(C)CCCc4c(=O)[nH]3)c2c(F)c1 |r|
C[C@H]1Cn2c(CN1C(=O)c1cccc(c1)C(F)(F)c1n[nH]c(=O)c3ccccc13)nnc2C(C)(F)F |r|
C[C@]12CCCN1Cc1n[nH]c(=O)c3cc(F)cc4[nH]c2c1c34 |r|
Cc1c(F)ccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12 |r,wU:28.32,wD:25.25,(27.49,-28.12,;27.49,-29.66,;26.16,-30.43,;24.83,-29.65,;26.16,-31.97,;27.49,-32.74,;28.83,-31.97,;30.17,-32.74,;30.18,-34.28,;28.85,-35.06,;27.51,-34.28,;26.18,-35.06,;26.19,-36.6,;27.53,-37.36,;28.86,-36.59,;30.2,-37.35,;31.54,-38.11,;27.54,-38.9,;26.13,-39.6,;29.13,-39.04,;27.38,-40.35,;31.52,-31.96,;32.85,-32.73,;31.51,-30.41,;32.84,-29.63,;34.18,-30.4,;34.18,-31.94,;35.5,-32.71,;36.84,-31.94,;36.84,-30.4,;35.5,-29.63,;38.17,-32.71,;38.17,-34.25,;39.51,-31.94,;40.84,-32.72,;40.83,-34.25,;42.17,-35.03,;43.5,-34.26,;43.5,-32.71,;42.16,-31.94,;30.16,-29.63,;30.16,-28.09,;28.83,-30.42,)|
Cc1c(F)ccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(O)=O)c(=O)c12 |r,wU:28.32,wD:25.25,(15.29,-18.93,;15.3,-20.47,;13.97,-21.24,;12.63,-20.47,;13.96,-22.79,;15.3,-23.56,;16.63,-22.78,;17.96,-23.55,;17.95,-25.09,;16.62,-25.86,;15.29,-25.08,;13.96,-25.85,;13.95,-27.39,;15.29,-28.16,;16.62,-27.4,;17.95,-28.15,;19.29,-28.93,;15.29,-29.7,;13.96,-30.48,;16.63,-30.48,;15.28,-31.24,;19.3,-22.79,;20.64,-23.56,;19.3,-21.24,;20.64,-20.47,;21.98,-21.25,;21.96,-22.79,;23.29,-23.55,;24.62,-22.8,;24.63,-21.26,;23.3,-20.47,;25.95,-23.57,;25.95,-25.12,;27.29,-22.82,;17.96,-20.46,;17.96,-18.92,;16.63,-21.24,)|
Cc1c(ccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12)C(N)=O |r,wU:27.31,wD:24.24,(6.24,-43.47,;6.25,-45.01,;4.92,-45.78,;4.92,-47.32,;6.25,-48.09,;7.59,-47.33,;8.93,-48.1,;8.94,-49.64,;7.61,-50.41,;6.27,-49.64,;4.94,-50.41,;4.95,-51.95,;6.29,-52.72,;7.62,-51.94,;8.96,-52.7,;10.3,-53.47,;6.3,-54.26,;4.89,-54.96,;7.89,-54.39,;6.14,-55.7,;10.28,-47.32,;11.61,-48.09,;10.27,-45.76,;11.6,-44.99,;12.94,-45.75,;12.93,-47.3,;14.26,-48.06,;15.6,-47.3,;15.6,-45.75,;14.26,-44.98,;16.93,-48.07,;16.93,-49.61,;18.27,-47.3,;19.6,-48.07,;19.59,-49.61,;20.93,-50.38,;22.26,-49.61,;22.26,-48.06,;20.92,-47.3,;8.92,-44.99,;8.92,-43.44,;7.58,-45.77,;3.59,-45.01,;3.59,-43.47,;2.25,-45.78,)|
Cc1cc(F)cc2c1nc([nH]c2=O)-c1ccc(cc1)C(C)(C)O
Cc1cc(F)cc2c1nc([nH]c2=O)-c1ccc(cc1)C(C)(C)OCCO
Cc1cc(NCCc2ccc(O)cc2)c2nncn2n1
Cc1cc(ccc1C(O)=O)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2c(C)cccc2c(=O)[nH]1
Cc1cc(ccc1C(O)=O)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2ccccc2c(=O)[nH]1
Cc1ccc(NC(=O)[C@H]2CC[C@H](Cn3c(=O)n(Cc4cccc(c4C#N)C(F)(F)F)c4cccc(C)c4c3=O)CC2)cn1 |r,wU:8.7,wD:11.11,(22.02,-20.64,;20.69,-19.87,;20.69,-18.32,;19.35,-17.56,;18.03,-18.33,;16.7,-17.56,;15.36,-18.32,;15.36,-19.86,;14.03,-17.55,;12.69,-18.32,;11.36,-17.56,;11.37,-16.01,;10.03,-15.25,;8.7,-16.02,;8.71,-17.57,;10.04,-18.34,;7.36,-18.35,;7.37,-19.89,;6.03,-20.67,;4.7,-19.9,;3.37,-20.67,;3.37,-22.21,;4.72,-22.98,;6.04,-22.2,;7.39,-22.96,;8.73,-23.72,;4.73,-24.52,;3.32,-25.22,;6.32,-24.65,;4.57,-25.96,;6.02,-17.59,;4.68,-18.35,;3.35,-17.58,;3.35,-16.04,;4.68,-15.27,;4.67,-13.73,;6.01,-16.03,;7.35,-15.24,;7.34,-13.7,;12.69,-15.24,;14.03,-16.01,;18.02,-19.87,;19.35,-20.64,)|
Cc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(CC3)C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2)cc1
Cc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Cc1ccc(cc1)-c1cc(=O)c2ccccc2o1
Cc1ccc(cc1)-c1cc2cnccc2c(=O)[nH]1
Cc1ccc(cc1)-c1nc2c(C)cccc2c(=O)[nH]1
Cc1ccc(cc1)-c1nc2c(O)cccc2c(=O)[nH]1
Cc1ccc(cc1)-c1nc2c3ccccc3sc2c(=O)[nH]1
Cc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Cc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
Cc1ccc2c(nc(CSc3ncccn3)[nH]c2=O)c1C
Cc1ccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c2c1C |r,wU:26.30,wD:23.23,(48.53,-30.7,;49.87,-31.47,;49.87,-33.01,;51.2,-33.78,;52.54,-33.02,;53.88,-33.78,;53.88,-35.32,;52.55,-36.1,;51.22,-35.33,;49.89,-36.1,;49.89,-37.64,;51.24,-38.41,;52.56,-37.63,;53.91,-38.39,;55.25,-39.16,;51.25,-39.95,;49.84,-40.65,;52.83,-40.08,;51.09,-41.39,;55.23,-33.01,;56.56,-33.77,;55.22,-31.45,;56.55,-30.68,;57.89,-31.44,;57.88,-32.99,;59.21,-33.75,;60.55,-32.99,;60.54,-31.44,;59.21,-30.67,;61.88,-33.76,;61.88,-35.3,;63.21,-32.99,;64.55,-33.76,;64.54,-35.3,;65.87,-36.07,;67.21,-35.3,;67.2,-33.75,;65.87,-32.99,;53.87,-30.67,;53.86,-29.13,;52.53,-31.46,;51.2,-30.7,;51.19,-29.16,)|
Cc1ccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(O)=O)c(=O)c2c1C |r,wU:26.30,wD:23.23,(51.3,-45.79,;52.63,-46.56,;52.63,-48.1,;53.96,-48.87,;55.3,-48.11,;56.64,-48.88,;56.65,-50.41,;55.32,-51.19,;53.98,-50.42,;52.65,-51.19,;52.66,-52.73,;54,-53.5,;55.33,-52.72,;56.67,-53.48,;58.01,-54.25,;54.01,-55.04,;52.6,-55.74,;55.6,-55.17,;53.85,-56.48,;57.99,-48.1,;59.32,-48.86,;57.98,-46.54,;59.31,-45.77,;60.65,-46.53,;60.64,-48.08,;61.97,-48.84,;63.31,-48.08,;63.31,-46.53,;61.97,-45.76,;64.64,-48.85,;65.97,-48.08,;64.64,-50.39,;56.63,-45.77,;56.62,-44.22,;55.29,-46.55,;53.96,-45.79,;53.95,-44.25,)|
Cc1ccc2n1cc([nH]c2=O)-c1ccc(cc1)C(C)(C)O
Cc1ccc2n1nc(CCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C#N)[nH]c2=O
Cc1cccc(Cn2c3cccc(C)c3c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c2=O)c1C#N |r,wU:22.26,wD:19.19,(51.99,-26.08,;51.98,-24.54,;50.63,-23.77,;50.63,-22.23,;51.96,-21.46,;53.29,-22.23,;54.62,-21.46,;54.62,-19.92,;53.28,-19.15,;51.94,-19.92,;50.6,-19.14,;50.61,-17.6,;51.93,-16.83,;51.93,-15.29,;53.27,-17.59,;54.61,-16.81,;54.6,-15.26,;55.96,-17.58,;57.29,-16.81,;58.62,-17.57,;58.62,-19.12,;59.95,-19.89,;61.28,-19.12,;61.28,-17.58,;59.95,-16.8,;62.62,-19.89,;62.62,-21.43,;63.95,-19.12,;65.28,-19.89,;65.28,-21.43,;66.61,-22.2,;67.95,-21.43,;67.94,-19.88,;66.61,-19.12,;55.96,-19.14,;57.3,-19.91,;53.3,-23.76,;54.65,-24.53,;55.98,-25.29,)|
Cc1cccc(Nc2nc3ccccc3n3nnnc23)c1
Cc1cccc2c1nc(CC(C)(C)CC(=O)N1CCC(CC1)C(=O)c1cccc(c1)C(O)=O)[nH]c2=O
Cc1cccc2c1nc(CCC(=O)Nc1ccc(cc1)C(=O)Nc1cccc3cccnc13)[nH]c2=O
Cc1cccc2c1nc(CCC(O)=O)[nH]c2=O
Cc1cccc2c1nc([nH]c2=O)-c1ccc(Br)cc1
Cc1cccc2c1nc([nH]c2=O)-c1ccc(CN)cc1
Cc1cccc2c1nc([nH]c2=O)-c1ccc(CNC(=O)OCc2ccccc2)cc1
Cc1cccc2c1nc([nH]c2=O)-c1ccc(Cl)cc1
Cc1cccc2c1nc([nH]c2=O)-c1ccc(F)cc1
Cc1cccc2c1nc([nH]c2=O)-c1ccc(N)cc1
Cc1cccc2c1nc([nH]c2=O)-c1ccc(O)cc1
Cc1cccc2c1nc([nH]c2=O)-c1ccc(cc1)C(C)(C)O
Cc1cccc2c1nc([nH]c2=O)-c1ccc(cc1)C(F)(F)F
Cc1cccc2c1nc([nH]c2=O)-c1ccc(cc1)[N+]([O-])=O
Cc1cccc2c1nc([nH]c2=O)-c1ccccc1
Cc1cccc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CCO)c1cc(F)cc(F)c21
Cc1cccc2c1nc([nH]c2=O)N1CCC2(CN(CCO)c3cc(F)cc(F)c23)CC1
Cc1cccc2n(Cc3cccc(Cl)c3C#N)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12 |r,wU:24.28,wD:21.21,(2.22,-29.02,;2.22,-30.56,;.89,-31.33,;.89,-32.87,;2.22,-33.64,;3.56,-32.88,;4.9,-33.64,;4.91,-35.18,;3.58,-35.96,;2.24,-35.19,;.91,-35.96,;.92,-37.5,;2.26,-38.27,;2.27,-39.81,;3.59,-37.49,;4.93,-38.25,;6.27,-39.01,;6.25,-32.87,;7.58,-33.63,;6.24,-31.31,;7.57,-30.54,;8.91,-31.3,;8.91,-32.85,;10.23,-33.61,;11.57,-32.84,;11.57,-31.3,;10.23,-30.53,;12.9,-33.62,;12.9,-35.16,;14.24,-32.85,;15.57,-33.62,;15.56,-35.16,;16.9,-35.93,;18.23,-35.16,;18.23,-33.61,;16.9,-32.85,;4.89,-30.53,;4.89,-28.99,;3.56,-31.32,)|
Cc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12 |r,wU:27.31,wD:24.24,(4.19,-28.22,;4.2,-29.76,;2.87,-30.54,;2.87,-32.08,;4.2,-32.85,;5.54,-32.08,;6.88,-32.85,;6.88,-34.39,;5.55,-35.16,;4.22,-34.39,;2.89,-35.17,;2.89,-36.71,;4.24,-37.47,;5.56,-36.7,;6.91,-37.46,;8.25,-38.22,;4.25,-39.01,;2.84,-39.71,;5.83,-39.15,;4.09,-40.46,;8.22,-32.07,;9.56,-32.84,;8.22,-30.52,;9.55,-29.74,;10.89,-30.51,;10.88,-32.05,;12.21,-32.82,;13.55,-32.05,;13.54,-30.51,;12.21,-29.74,;14.88,-32.82,;14.88,-34.36,;16.21,-32.05,;17.55,-32.82,;17.54,-34.36,;18.87,-35.13,;20.21,-34.37,;20.2,-32.82,;18.87,-32.05,;6.87,-29.74,;6.86,-28.19,;5.53,-30.53,)|
Cc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccnnc3)c(=O)c12 |r,wU:27.31,wD:24.24,(49.57,-1.24,;49.58,-2.78,;48.25,-3.55,;48.25,-5.1,;49.58,-5.87,;50.92,-5.1,;52.26,-5.87,;52.27,-7.41,;50.93,-8.18,;49.6,-7.41,;48.27,-8.19,;48.27,-9.73,;49.62,-10.49,;50.94,-9.72,;52.29,-10.48,;53.63,-11.24,;49.63,-12.03,;48.22,-12.73,;51.22,-12.17,;49.47,-13.48,;53.61,-5.09,;54.94,-5.86,;53.6,-3.54,;54.93,-2.76,;56.27,-3.53,;56.26,-5.07,;57.59,-5.84,;58.93,-5.07,;58.93,-3.53,;57.59,-2.76,;60.26,-5.84,;60.26,-7.38,;61.59,-5.07,;62.93,-5.84,;64.25,-5.07,;65.59,-5.84,;65.59,-7.38,;64.25,-8.15,;62.92,-7.38,;52.25,-2.76,;52.24,-1.21,;50.91,-3.55,)|
Cc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3cnn(C)c3)c(=O)c12 |r,wU:27.31,wD:24.24,(27.54,-13.77,;27.54,-15.31,;26.21,-16.08,;26.21,-17.63,;27.54,-18.4,;28.88,-17.63,;30.23,-18.4,;30.23,-19.94,;28.9,-20.71,;27.56,-19.94,;26.23,-20.71,;26.24,-22.25,;27.58,-23.02,;28.91,-22.24,;30.25,-23.01,;31.59,-23.77,;27.59,-24.56,;26.18,-25.26,;29.18,-24.69,;27.43,-26.01,;31.57,-17.62,;32.91,-18.39,;31.56,-16.06,;32.89,-15.29,;34.23,-16.06,;34.23,-17.6,;35.55,-18.37,;36.89,-17.6,;36.89,-16.06,;35.55,-15.28,;38.22,-18.37,;38.22,-19.91,;39.56,-17.6,;40.89,-18.37,;42.3,-17.74,;43.33,-18.88,;42.56,-20.22,;43.18,-21.62,;41.05,-19.89,;30.21,-15.29,;30.21,-13.74,;28.88,-16.08,)|
Cc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(O)=O)c(=O)c12 |r,wU:27.31,wD:24.24,(38.6,-28.72,;38.6,-30.26,;37.27,-31.03,;37.27,-32.58,;38.61,-33.35,;39.94,-32.58,;41.29,-33.35,;41.29,-34.89,;39.96,-35.66,;38.63,-34.89,;37.3,-35.66,;37.3,-37.2,;38.64,-37.97,;39.97,-37.19,;41.31,-37.96,;42.65,-38.72,;38.65,-39.51,;37.25,-40.21,;40.24,-39.64,;38.49,-40.96,;42.63,-32.57,;43.97,-33.34,;42.62,-31.01,;43.96,-30.24,;45.29,-31.01,;45.29,-32.55,;46.62,-33.32,;47.95,-32.55,;47.95,-31.01,;46.61,-30.23,;49.28,-33.32,;50.62,-32.55,;49.28,-34.86,;41.27,-30.24,;41.27,-28.69,;39.94,-31.02,)|
Cc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@H](CC3)C(O)=O)c(=O)c12 |r,wD:24.24,27.31,(17.04,-20.13,;17.04,-21.67,;15.72,-22.44,;15.71,-23.99,;17.05,-24.75,;18.38,-23.98,;19.71,-24.75,;19.71,-26.29,;18.37,-27.06,;17.04,-26.28,;15.71,-27.05,;15.7,-28.59,;17.04,-29.36,;18.38,-28.59,;19.71,-29.35,;21.04,-30.12,;17.04,-30.89,;18.38,-31.67,;17.03,-32.43,;15.71,-31.67,;21.05,-23.98,;22.38,-24.75,;21.05,-22.44,;22.39,-21.67,;23.72,-22.45,;23.7,-23.98,;25.02,-24.75,;26.36,-24,;26.37,-22.46,;25.04,-21.67,;27.7,-24.77,;27.69,-26.31,;29.04,-24.02,;19.72,-21.66,;19.72,-20.12,;18.38,-22.44,)|
Cc1cccc2n(Cc3ccccc3C#N)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12 |r,wU:23.27,wD:20.20,(28.1,-43.61,;28.1,-45.15,;26.78,-45.92,;26.77,-47.46,;28.11,-48.23,;29.45,-47.47,;30.79,-48.23,;30.79,-49.77,;29.46,-50.55,;28.13,-49.78,;26.8,-50.55,;26.8,-52.09,;28.15,-52.86,;29.47,-52.08,;30.82,-52.84,;32.15,-53.61,;32.13,-47.46,;33.47,-48.22,;32.13,-45.9,;33.46,-45.13,;34.79,-45.89,;34.79,-47.44,;36.12,-48.2,;37.45,-47.44,;37.45,-45.89,;36.12,-45.12,;38.79,-48.21,;38.79,-49.75,;40.12,-47.44,;41.45,-48.21,;41.45,-49.75,;42.78,-50.52,;44.12,-49.75,;44.11,-48.2,;42.78,-47.44,;30.78,-45.12,;30.77,-43.58,;29.44,-45.91,)|
Cc1ccccc1NC(=O)c1ccc(NC(=O)N2CCN(CC2)C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)cc1
Cc1ccccc1Nc1nc2ccccc2n2nnnc12
Cc1ccnc2c(NC(=O)c3ccc(cc3)-n3c(O)c4[C@H]5C[C@H](C=C5)c4c3O)cccc12 |r,c:24|
Cl.Cc1cc(F)cc2c1nc([nH]c2=O)-c1ccc(cc1)C1CCNCC1
Cl.Fc1cc(F)c2nc([nH]c(=O)c2c1)-c1ccc(cc1)C1CCNCC1
Clc1cc2NC(=O)C3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c2c(Cl)c1
Clc1cc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c2c(Cl)c1
Clc1ccc(CCNC(=O)c2ccccc2N2CCC(=O)NC2=O)c(Cl)c1
Clc1ccc(CCNC(=O)c2ccccc2N2CCC(=O)NC2=O)cc1
Clc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Clc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Clc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
Clc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O
Clc1ccc2c(NC(=O)C22CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c1
Clc1ccc2c(NCC22CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c1
Clc1cccc2CN(CCc12)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
Clc1cccc2NC(=O)C3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12
Clc1cccc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12
Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)|
Clc1cncc(-c2ccc(cc2)N2CCOCC2)c1N1CCC2(CCNC2=O)CC1
Cn1c(nc(=O)c2cccnc12)-c1ccc(Cl)cc1Cl
Cn1cc(cn1)-c1ccc(cc1)-c1cncc(Cl)c1N1CCC2(CCNC2=O)CC1
Cn1cc(cn1)C(=O)C1CCN(CC1)C(=O)C(C)(C)CCc1nc2ccccc2c(=O)[nH]1
Cn1cc(cn1)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1cc2ccccc2c(=O)[nH]1
Cn1cc(cn1)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2ccccc2c(=O)[nH]1
Cn1cc(cn1)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2n(C)ccc2c(=O)[nH]1
Cn1cc(cn1)C(=O)C1CCN(CC1)C(=O)CC(C)(C)Cc1nc2n(C)ncc2c(=O)[nH]1
Cn1cc(cn1)C(=O)C1CCN(CC1)C(=O)CC1(Cc2nc3ccccc3c(=O)[nH]2)CC1
Cn1cc(cn1)C(=O)C1CCN(CC1)C(=O)CCC(C)(C)c1nc2ccccc2c(=O)[nH]1
Cn1cc(cn1)C(=O)C1CCN(CC1)C(=O)COCc1nc2c(F)cccc2c(=O)[nH]1
Cn1cc(cn1)C(=O)C1CCN(CC1)C(=O)COCc1nc2ccccc2c(=O)[nH]1
Cn1ccc(n1)C(=O)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Cn1ccc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CCO)c1cc(F)cc(F)c21
Cn1ccc2c1nc([nH]c2=O)N1CCC2(CN(CCO)c3cc(F)cc(F)c23)CC1
Cn1cnc(c1)C(=O)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Cn1cncc1C(=O)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
FC(F)(F)Oc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc3CCOCc3c(=O)[nH]2)CC1
FC(F)(F)c1ccc(cc1)-c1nc2CCSC(=O)c2c(=O)[nH]1
FC(F)(F)c1ccc(cc1)-c1nc2CCSCc2c(=O)[nH]1
FC(F)(F)c1ccc(cc1)-c1nc2CSCCc2c(=O)[nH]1
FC(F)(F)c1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
FC(F)(F)c1cccc(Cn2c3cccc(Cl)c3c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c2=O)c1C#N |r,wU:25.29,wD:22.22,(24.7,-26.2,;26.11,-25.5,;27.7,-25.64,;25.95,-26.95,;26.1,-23.96,;24.75,-23.2,;24.75,-21.66,;26.08,-20.88,;27.41,-21.65,;28.75,-20.88,;28.74,-19.34,;27.4,-18.57,;26.06,-19.34,;24.73,-18.57,;24.73,-17.02,;26.06,-16.25,;26.06,-14.72,;27.39,-17.02,;28.73,-16.23,;28.72,-14.68,;30.08,-17.01,;31.41,-16.23,;32.75,-17,;32.74,-18.54,;34.07,-19.31,;35.41,-18.54,;35.41,-17,;34.07,-16.23,;36.74,-19.31,;36.74,-20.85,;38.07,-18.54,;39.41,-19.31,;39.4,-20.85,;40.73,-21.62,;42.07,-20.85,;42.07,-19.31,;40.73,-18.54,;30.09,-18.56,;31.42,-19.33,;27.42,-23.19,;28.77,-23.95,;30.11,-24.71,)|
FC(F)(F)c1cccc(Cn2c3ccccc3c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c2=O)c1C#N |r,wU:24.28,wD:21.21,(48.5,-12.23,;49.91,-11.53,;51.49,-11.66,;49.75,-12.97,;49.9,-9.99,;48.55,-9.22,;48.55,-7.68,;49.88,-6.91,;51.21,-7.68,;52.54,-6.9,;52.54,-5.36,;51.2,-4.6,;49.86,-5.36,;48.52,-4.59,;48.53,-3.05,;49.86,-2.28,;51.19,-3.04,;52.53,-2.25,;52.52,-.71,;53.88,-3.03,;55.21,-2.26,;56.55,-3.02,;56.54,-4.57,;57.87,-5.33,;59.2,-4.57,;59.2,-3.02,;57.87,-2.25,;60.54,-5.34,;60.54,-6.88,;61.87,-4.57,;63.21,-5.34,;63.2,-6.88,;64.53,-7.65,;65.87,-6.88,;65.86,-5.33,;64.53,-4.57,;53.88,-4.59,;55.22,-5.35,;51.22,-9.21,;52.57,-9.97,;53.91,-10.73,)|
FC(F)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(Cl)cc1
FC(F)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1
FC(F)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(OC(F)(F)F)cc1
FC(F)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(cc1)C(F)(F)F
FC(F)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1cccc(OC(F)(F)F)c1
FC(F)CN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccccc1
FCCN(Cc1nc2CCOCc2c(=O)[nH]1)C(=O)CN1CCC(CC1)C(=O)c1ccc(F)cc1
Fc1cc(ccc1Nc1nc2ccccc2n2nnnc12)C(=O)N1CCOCC1
Fc1cc2NC(=O)C3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c2c(F)c1
Fc1cc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c2c(F)c1
Fc1ccc(CN(Cc2nc3CCOCc3c(=O)[nH]2)C(=O)CN2CCC(CC2)C(=O)c2ccc(F)cc2)cc1
Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)C(=O)Nc1ccc(cc1)C(F)(F)F
Fc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(CC3)C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2)cc1
Fc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
Fc1ccc(cc1)-c1cc(=O)c2ccccc2o1
Fc1ccc(cc1)-c1nnc(o1)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC#C)Cc2nc3CCOCc3c(=O)[nH]2)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC#N)Cc2nc3CCOCc3c(=O)[nH]2)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(CC2CC2)Cc2nc3CCOCc3c(=O)[nH]2)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(C[C@@H]2CCCO2)Cc2nc3CCOCc3c(=O)[nH]2)CC1 |r|
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(C[C@H]2CCCO2)Cc2nc3CCOCc3c(=O)[nH]2)CC1 |r|
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2ccc(s2)C#N)Cc2nc3CCOCc3c(=O)[nH]2)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2ccc(s2)S(=O)(=O)N2CCOCC2)Cc2nc3CCOCc3c(=O)[nH]2)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2cccc(F)c2)Cc2nc3CCOCc3c(=O)[nH]2)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2ccccc2)Cc2nc3CCOCc3c(=O)[nH]2)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2ccccn2)Cc2nc3CCOCc3c(=O)[nH]2)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2cccnc2)Cc2nc3CCOCc3c(=O)[nH]2)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2cccs2)Cc2nc3CCOCc3c(=O)[nH]2)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2ccncc2)Cc2nc3CCOCc3c(=O)[nH]2)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2nc3CCOCc3c(=O)[nH]2)CC(F)(F)F)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2nc3CCOCc3c(=O)[nH]2)Cc2ccc(F)cc2F)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2nc3CCOCc3c(=O)[nH]2)Cc2ccccc2F)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)N(Cc2nc3ccccc3s2)Cc2nc3CCOCc3c(=O)[nH]2)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc3CCCCc3c(=O)[nH]2)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
Fc1ccc(cc1)C(=O)C1CCN(CC1)C1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O
Fc1ccc(cc1)C(=O)C1CCN(CC1)[C@@H]1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O |r|
Fc1ccc(cc1)C(=O)C1CCN(CC1)[C@H]1CCN(Cc2nc3CCOCc3c(=O)[nH]2)C1=O |r|
Fc1ccc2C(=O)C3(Cc2c1)CCN(CC(=O)N(CC1CC1)Cc1nc2CCOCc2c(=O)[nH]1)CC3
Fc1ccc2C(=O)C3(Cc2c1)CCN(CC(=O)NCc1nc2CCOCc2c(=O)[nH]1)CC3
Fc1ccc2c(NC(=O)C22CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c1
Fc1ccc2c(NCC22CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c1
Fc1ccc2c(n[nH]c2c1)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
Fc1ccc2c(noc2c1)C1CCN(CC(=O)NCc2nc3CCOCc3c(=O)[nH]2)CC1
Fc1cccc2NC(=O)C3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12
Fc1cccc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12
Fc1cccc2n(Cc3cccc(c3C#N)C(F)(F)F)c(=O)n(C[C@H]3CC[C@@H](CC3)C(=O)Nc3ccncc3)c(=O)c12 |r,wU:27.31,wD:24.24,(3.85,-14.07,;3.85,-15.61,;2.52,-16.38,;2.52,-17.92,;3.85,-18.69,;5.19,-17.93,;6.53,-18.7,;6.53,-20.24,;5.2,-21.01,;3.87,-20.24,;2.54,-21.01,;2.54,-22.55,;3.89,-23.32,;5.21,-22.54,;6.56,-23.3,;7.9,-24.07,;3.9,-24.86,;2.49,-25.56,;5.48,-24.99,;3.74,-26.3,;7.87,-17.92,;9.21,-18.69,;7.87,-16.36,;9.2,-15.59,;10.54,-16.35,;10.53,-17.9,;11.86,-18.66,;13.2,-17.9,;13.19,-16.35,;11.86,-15.58,;14.53,-18.67,;14.53,-20.21,;15.86,-17.9,;17.2,-18.67,;17.19,-20.21,;18.52,-20.98,;19.86,-20.21,;19.85,-18.66,;18.52,-17.9,;6.52,-15.59,;6.51,-14.04,;5.18,-16.37,)|
Fc1ccccc1COc1ccc2c(c1)c(=O)[nH][nH]c2=O
Fc1ccccc1NC(=O)c1ccc(NC(=O)N2CCN(CC2)C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)cc1
N#Cc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
N(c1ccccc1)c1nc2ccccc2n2nnnc12
NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
NC(=O)c1ccc(OCC2CCC2)cc1
NC(=O)c1ccc(OCc2ccccc2F)cc1
NC(=O)c1ccc(Oc2ccc(C=O)cc2)cc1
NC(=O)c1ccc(Oc2ccc(cc2)C#N)cc1
NC(=O)c1ccc(Oc2ccc(cc2)C(N)=O)cc1
NC(=O)c1ccc(Oc2ccc(cc2)C(O)=O)cc1
NC(=O)c1ccc(Oc2cccc(c2)C(=O)N2CCC(O)(CC2)c2ccc(F)cc2)cc1
NC(=O)c1ccc(Oc2cccc(c2)C(N)=O)cc1
NC(=O)c1cccc(NC(=O)\C=C/C(=O)N2CCC(CC2)c2ccc(F)cc2)c1
NC(=O)c1cccc(NC(=O)\C=C/C(=O)N2CCC(Cc3ccccc3)CC2)c1
NC(=O)c1cccc(NC(=O)\C=C/C(=O)N2CCCC(C2)c2ccccc2)c1
NC(=O)c1cccc(NC(=O)\C=C/C(=O)N2CCN(CC2)c2ccc(Cl)cc2)c1
NC(=O)c1cccc(NC(=O)\C=C/C(=O)N2CCN(CC2)c2ccc(F)cc2)c1
NC(=O)c1cccc(NC(=O)\C=C/C(=O)N2CCN(CC2)c2ccc(cc2)-c2ccccc2)c1
NC(=O)c1cccc(NC(=O)\C=C/C(=O)N2CCN(CC2)c2ccccc2)c1
NC(=O)c1cccc(NC(=O)\C=C/C(=O)N2CCN(CC2)c2ccccc2F)c1
NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(cc1)C(=O)N1CCN(CC1)c1nc2ccccc2[nH]1
NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(cc1)C(=O)N1CCn2c(C1)nnc2C(F)(F)F
NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(cc1)C(=O)NCCc1nc2c(cccc2[nH]1)C(N)=O
NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Nc1ccc(cc1)-c1nc(O)c2cccc(O)c2n1
Nc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Nc1ccc(cc1)C(=O)Nc1cccc2cccnc12
O=C(C1CC1)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
O=C(C1CCOCC1)N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
O=C(CCc1cnccn1)N1CCc2cccc3C(=O)NCC1c23
O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(cc1)C(=O)Nc1cccc2cccnc12
O=C(CN1CCC(CC1)C(=O)N1CCc2ccccc2C1)NCc1nc2CCOCc2c(=O)[nH]1
O=C(CN1CCC(CC1)C(=O)c1ccc(OC2CCOCC2)cc1)NCc1nc2CCOCc2c(=O)[nH]1
O=C(CN1CCC(CC1)C(=O)c1ccc(OCC2CC2)cc1)NCc1nc2CCOCc2c(=O)[nH]1
O=C(CN1CCC(CC1)C(=O)c1ccc(OCC2CCC2)cc1)NCc1nc2CCOCc2c(=O)[nH]1
O=C(CN1CCC(CC1)C(=O)c1ccc(OCCC2CC2)cc1)NCc1nc2CCOCc2c(=O)[nH]1
O=C(CN1CCC(CC1)C(=O)c1ccc(OCc2ccccc2)cc1)N(CC1CC1)Cc1nc2CCOCc2c(=O)[nH]1
O=C(CN1CCC(CC1)C(=O)c1ccc2OCCc2c1)NCc1nc2CCOCc2c(=O)[nH]1
O=C(CN1CCC(CC1)C(=O)c1ccc2OCOc2c1)NCc1nc2CCOCc2c(=O)[nH]1
O=C(CN1CCC(CC1)C(=O)c1ccccn1)N(CC1CC1)Cc1nc2CCOCc2c(=O)[nH]1
O=C(CN1CCC(CC1)c1nnc(o1)-c1ccccc1)NCc1nc2CCOCc2c(=O)[nH]1
O=C(CN1CCC(CC1)n1c2ccccc2[nH]c1=O)NCc1nc2CCOCc2c(=O)[nH]1
O=C(CN1CCC(CC1)n1cc(cn1)-c1ccccc1)NCc1nc2CCOCc2c(=O)[nH]1
O=C(CN1CCC2(CC1)CCc1ccccc1C2=O)NCc1nc2CCOCc2c(=O)[nH]1
O=C(CN1CCN(CCSc2nc3ccccc3c(=O)[nH]2)CC1)N1CCC2(CC1)CC(=O)c1ccccc1O2
O=C(COc1cccc2c1cc[nH]c2=O)c1ccccc1
O=C(Cc1cccnc1)N1CCc2cccc3C(=O)NCC1c23
O=C(N1CCCCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
O=C(N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)c1c[nH]cn1
O=C(N1CCN(CC1)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)c1cc[nH]n1
O=C(N1CCN(CC1)C(=O)c1ncccn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
O=C(N1CCN(CC1)C1CCOCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
O=C(N1CCN(CC1)c1ccccn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
O=C(N1CCN(CC1)c1cccnc1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
O=C(N1CCN(CC1)c1ccncc1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
O=C(N1CCN(CC1)c1ccncn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
O=C(N1CCN(CC1)c1ncccc1C#N)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
O=C(N1CCN(CC1)c1ncccn1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
O=C(N1CCNCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
O=C(N1CCOCC1)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
O=C(N1CCOCC1)c1cccc(Nc2nc3ccccc3n3nnnc23)c1
O=C(NCCc1ccccc1)c1ccccc1N1CCC(=O)NC1=O
O=C(NCCc1nc(no1)-c1ccccn1)c1ccccc1N1CCC(=O)NC1=O
O=C(NCc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1)OCc1ccccc1
O=C(NCc1ccc(cc1)-n1cccn1)c1ccccc1N1CCC(=O)NC1=O
O=C(Nc1cccc2c1cc[nH]c2=O)[C@H]1CCCNC1 |r|
O=C(Nc1ccncc1)[C@H]1CC[C@H](Cn2c(=O)n(Cc3ccccc3C#N)c3[nH]cnc3c2=O)CC1 |r,wU:9.9,wD:12.13,(37.39,-7.41,;37.39,-5.87,;38.72,-5.1,;40.05,-5.87,;40.05,-7.41,;41.38,-8.18,;42.71,-7.42,;42.71,-5.87,;41.38,-5.1,;36.05,-5.1,;34.72,-5.87,;33.39,-5.1,;33.39,-3.56,;32.06,-2.79,;30.73,-3.57,;30.73,-5.12,;32.07,-5.89,;29.39,-5.9,;29.39,-7.44,;28.06,-8.21,;26.73,-7.44,;25.4,-8.22,;25.4,-9.76,;26.74,-10.52,;28.07,-9.75,;29.41,-10.51,;30.75,-11.27,;28.05,-5.13,;26.57,-5.61,;25.66,-4.35,;26.57,-3.1,;28.05,-3.58,;29.37,-2.79,;29.37,-1.24,;34.72,-2.79,;36.05,-3.56,)|
O=C(Nc1ccncc1)[C@H]1CC[C@H](Cn2c(=O)n(Cc3ccccc3C#N)c3ccccc3c2=O)CC1 |r,wU:9.9,wD:12.13,(37.04,-7.34,;37.04,-5.8,;38.38,-5.03,;39.71,-5.81,;39.71,-7.34,;41.04,-8.11,;42.37,-7.35,;42.37,-5.8,;41.04,-5.03,;35.71,-5.03,;34.38,-5.8,;33.05,-5.03,;33.05,-3.49,;31.72,-2.72,;30.38,-3.5,;30.39,-5.05,;31.73,-5.82,;29.05,-5.83,;29.05,-7.37,;27.72,-8.14,;26.39,-7.37,;25.05,-8.15,;25.06,-9.69,;26.4,-10.45,;27.73,-9.68,;29.07,-10.44,;30.41,-11.2,;27.7,-5.06,;26.37,-5.83,;25.03,-5.06,;25.03,-3.52,;26.36,-2.74,;27.7,-3.51,;29.03,-2.72,;29.03,-1.17,;34.37,-2.72,;35.71,-3.49,)|
O=C(Nc1ccncc1)[C@H]1CC[C@H](Cn2c(=O)n(Cc3ccccc3C#N)c3cccnc3c2=O)CC1 |r,wU:9.9,wD:12.13,(14.67,-7.68,;14.67,-6.14,;16,-5.37,;17.33,-6.14,;17.33,-7.68,;18.66,-8.45,;20,-7.68,;19.99,-6.13,;18.66,-5.37,;13.33,-5.37,;12,-6.13,;10.67,-5.37,;10.68,-3.82,;9.34,-3.06,;8.01,-3.83,;8.01,-5.39,;9.35,-6.16,;6.67,-6.17,;6.67,-7.71,;5.34,-8.48,;4.01,-7.71,;2.68,-8.48,;2.68,-10.02,;4.03,-10.79,;5.35,-10.01,;6.7,-10.77,;8.04,-11.54,;5.33,-5.4,;3.99,-6.16,;2.66,-5.39,;2.66,-3.85,;3.99,-3.08,;5.32,-3.84,;6.66,-3.06,;6.65,-1.51,;12,-3.05,;13.33,-3.82,)|
O=C(Nc1ccncc1)[C@H]1CC[C@H](Cn2c(=O)n(Cc3ccccc3C#N)c3cnccc3c2=O)CC1 |r,wU:9.9,wD:12.13,(62.29,-50.17,;62.29,-48.63,;63.62,-47.86,;64.96,-48.64,;64.95,-50.17,;66.28,-50.95,;67.62,-50.18,;67.62,-48.63,;66.28,-47.86,;60.96,-47.86,;59.62,-48.63,;58.29,-47.87,;58.3,-46.32,;56.96,-45.55,;55.63,-46.33,;55.64,-47.88,;56.97,-48.65,;54.29,-48.66,;54.3,-50.2,;52.96,-50.98,;51.63,-50.21,;50.3,-50.98,;50.3,-52.52,;51.65,-53.29,;52.97,-52.51,;54.32,-53.27,;55.66,-54.03,;52.95,-47.89,;51.61,-48.66,;50.28,-47.89,;50.28,-46.35,;51.61,-45.58,;52.94,-46.34,;54.28,-45.55,;54.27,-44.01,;59.62,-45.55,;60.96,-46.32,)|
O=C(OCc1ccccc1)N1CCN(CCSc2nc3ccccc3c(=O)[nH]2)CC1
O=C1CCCN1c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
O=C1COCCN1c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
O=C1NC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2ccccc12
O=C1Nc2cc(CN3CCN(CC3)c3ccc(cn3)C#N)ccc2C2NCCCC12
O=C1Nc2cccc(C#N)c2C11CCN(CC1)c1nc2CCCCc2c(=O)[nH]1
O=C1Nc2ccccc2C11CCN(CC1)c1nc2CCCCc2c(=O)[nH]1
O=C1OC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2ccccc12
O=C1Oc2ccccc2C11CCN(CC1)c1nc2CCCCc2c(=O)[nH]1
O=c1[nH][nH]c(=O)c2cc(OCC3CCCCC3)ccc12
O=c1[nH][nH]c(=O)c2cc(OCc3ccsc3)ccc12
O=c1[nH]c(SCCN2CCN(CC2)c2ccccn2)nc2ccccc12
O=c1[nH]c(SCCN2CCN(CCCOc3ccc(cc3)-c3ccccc3)CC2)nc2ccccc12
O=c1[nH]c(SCCN2CCN(CCCc3nc(no3)-c3ccccc3)CC2)nc2ccccc12
O=c1[nH]c(SCCN2CCN(CCSc3nc4ccccc4c(=O)[nH]3)CC2)nc2ccccc12
O=c1[nH]c(cc2c3ccccc3sc12)-c1ccccc1
O=c1[nH]c(cc2ccncc12)-c1ccccc1
O=c1[nH]c(cc2ncccc12)-c1ccccc1
O=c1[nH]c(cc2ncccc12)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:13|
O=c1[nH]c(nc2CCCCc12)N1CCC2(CC1)NCc1ccccc21
O=c1[nH]c(nc2CCCCc12)N1CCC2(CC1)OCc1ccccc21
O=c1[nH]c(nc2CCCCc12)N1CCC2(CNc3cccc(C#N)c23)CC1
O=c1[nH]c(nc2CCCCc12)N1CCC2(CNc3ccccc23)CC1
O=c1[nH]c(nc2CCCCc12)N1CCC2(COc3ccccc23)CC1
O=c1[nH]c(nc2CCCCc12)N1CCN(Cc2ccncc2)CC1
O=c1[nH]c(nc2ccccc12)-c1ccc2OCOc2c1
O=c1[nH]c2ccccc2c2c3ccccc3sc12
O=c1[nH]nc2[nH]c(CN3Cc4ccccc4C3)nc3cccc1c23
O=c1cc(oc2ccccc12)-c1ccccc1
OC(=O)C(F)(F)F.CN1CCC(CC1)c1ccc(cc1)-c1nc2c(F)cc(F)cc2c(=O)[nH]1
OC(=O)CCc1nc(O)c2ccccc2n1
OC(=O)[C@H]1CC[C@H](Cn2c(=O)n(Cc3cccc(c3C#N)C(F)(F)F)c3cccc(Cl)c3c2=O)CC1 |r,wU:3.2,wD:6.6,(31.87,-47.93,;30.54,-48.7,;30.54,-50.24,;29.21,-47.93,;27.87,-48.7,;26.54,-47.93,;26.55,-46.39,;25.21,-45.62,;23.88,-46.4,;23.89,-47.95,;25.22,-48.72,;22.54,-48.73,;22.55,-50.27,;21.22,-51.04,;19.88,-50.27,;18.55,-51.05,;18.56,-52.59,;19.9,-53.35,;21.23,-52.58,;22.57,-53.34,;23.91,-54.1,;19.91,-54.89,;18.5,-55.59,;21.5,-55.03,;19.75,-56.34,;21.2,-47.96,;19.86,-48.73,;18.53,-47.96,;18.53,-46.42,;19.86,-45.65,;19.86,-44.11,;21.2,-46.41,;22.53,-45.62,;22.53,-44.08,;27.87,-45.62,;29.21,-46.39,)|
OC(=O)[C@H]1CC[C@H](Cn2c(=O)n(Cc3cccc(c3C#N)C(F)(F)F)c3cccc(F)c3c2=O)CC1 |r,wU:3.2,wD:6.6,(16.02,-47.52,;14.69,-48.29,;14.69,-49.83,;13.35,-47.52,;12.02,-48.29,;10.69,-47.52,;10.7,-45.98,;9.36,-45.21,;8.03,-45.99,;8.04,-47.54,;9.37,-48.31,;6.69,-48.32,;6.7,-49.86,;5.36,-50.63,;4.03,-49.86,;2.7,-50.63,;2.7,-52.17,;4.05,-52.94,;5.37,-52.16,;6.72,-52.93,;8.06,-53.69,;4.06,-54.48,;2.65,-55.18,;5.64,-54.61,;3.9,-55.93,;5.35,-47.55,;4.01,-48.32,;2.68,-47.55,;2.68,-46,;4.01,-45.23,;4.01,-43.7,;5.34,-46,;6.68,-45.21,;6.67,-43.66,;12.02,-45.21,;13.35,-45.98,)|
OC(=O)[C@H]1CC[C@H](Cn2c(=O)n(Cc3cccc(c3C#N)C(F)(F)F)c3ccccc3c2=O)CC1 |r,wU:3.2,wD:6.6,(28.1,-25.27,;28.1,-23.73,;29.44,-22.98,;26.77,-22.95,;25.43,-23.71,;24.11,-22.94,;24.12,-21.4,;22.79,-20.63,;21.46,-21.4,;21.46,-22.94,;22.79,-23.71,;20.12,-23.71,;20.11,-25.25,;18.78,-26.02,;17.45,-25.24,;16.11,-26.01,;16.11,-27.55,;17.45,-28.31,;18.78,-27.55,;20.11,-28.31,;21.45,-29.08,;17.45,-29.85,;18.79,-30.63,;16.12,-30.63,;17.44,-31.39,;18.79,-22.94,;17.45,-23.71,;16.12,-22.94,;16.12,-21.4,;17.45,-20.63,;18.79,-21.39,;20.12,-20.62,;20.12,-19.08,;25.45,-20.63,;26.78,-21.41,)|
OC(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
OCCN1C(=O)C2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(Cl)cc2Cl
OCCN1C(=O)C2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
OCCN1C(=O)C2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cccc2Cl
OCCN1C(=O)C2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cccc2F
OCCN1C(=O)C2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2ccccc12
OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(Cl)cc2Cl
OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cccc2Cl
OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cccc2F
OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2ccccc12
Oc1c2[C@@H]3C[C@H](C=C3)c2c(O)n1-c1ccc(cc1)C(=O)Nc1cccc2cccnc12 |r,c:6|
Oc1c2[C@H]3C[C@H](C=C3)c2c(O)n1-c1ccc(cc1)C(=O)Nc1cccc2cccnc12 |r,c:6|
Oc1cc(CC=C)cc(c1O)-c1cc(CC=C)ccc1O
Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Oc1ccc(cc1)-c1nc(O)c2cccc(O)c2n1
Oc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Oc1ccc(cc1O)-c1cc(=O)c2ccccc2o1
Oc1ccc2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Oc1cccc(c1)-c1cc(=O)c2ccc(O)cc2o1
Oc1cccc(c1)-c1cc(=O)c2ccccc2o1
Oc1cccc2c(O)nc(nc12)-c1ccc(cc1)C(F)(F)F
Oc1cccc2c(O)nc(nc12)-c1ccc(cc1)[N+]([O-])=O
Oc1cccc2c(O)nc(nc12)-c1ccccc1
Oc1cccc2c1nc([nH]c2=O)-c1ccc(Br)cc1
Oc1cccc2c1nc([nH]c2=O)-c1ccc(Cl)cc1
Oc1cccc2c1nc([nH]c2=O)-c1ccc(F)cc1
Oc1nc(nc2CCCCc12)N1CCN(CC1)c1ccccc1
Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Oc1nc(nc2ccccc12)-c1ccc(F)cc1
Oc1nc(nc2ccccc12)-c1ccccc1
[H][C@@]12[C@H]3C[C@H](C=C3)[C@]1([H])C(=O)C(C2=O)c1ccc(cc1)C(=O)Nc1cccc2cccnc12 |r,c:5|
[H][C@]1(Cn2c(=O)n(Cc3ccccc3C#N)c3ccccc3c2=O)CC[C@@]([H])(CC1)C(=O)NCc1ccccc1 |r,wU:1.1,26.29,wD:1.0,26.33,(-1.18,-1.6,;0,-2.59,;-1.54,-2.59,;-2.31,-1.26,;-3.85,-1.26,;-4.61,-2.59,;-4.62,.07,;-6.15,.07,;-6.92,1.4,;-6.15,2.74,;-6.92,4.07,;-8.46,4.07,;-9.23,2.74,;-8.46,1.4,;-9.23,.07,;-10,-1.26,;-3.85,1.41,;-4.62,2.74,;-3.85,4.08,;-2.31,4.08,;-1.54,2.74,;-2.31,1.41,;-1.54,.07,;,.07,;.77,-1.25,;2.31,-1.25,;3.08,-2.59,;3.94,-3.87,;2.31,-3.92,;.77,-3.92,;4.62,-2.59,;5.38,-1.26,;5.38,-3.92,;6.92,-3.92,;7.69,-2.59,;6.92,-1.25,;7.69,.08,;9.23,.08,;10,-1.25,;9.23,-2.59,)|
[H][C@]12CC[C@]([H])(C1)[C@@]1([H])C(=O)N(C(=O)[C@@]21[H])c1ccc(cc1)C(=O)Nc1cccc2cccnc12 |r|
[H][C@]12C[C@]([H])(C=C1)[C@]1([H])C(=O)N(C(=O)[C@]21[H])c1ccc(cc1)C(=O)Nc1cccc2cccnc12 |r,c:5|
[O-][N+](=O)c1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1