170 SMILES Strings for Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2

Compound Name
SMILES String
COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3Cl)NC(=O)c4ccco4
Cc1ccc(o1)C(=O)Nc2ccc(cc2)C(=O)NCC3(CCOCC3)c4ccc(cc4)OC
COc1ccc(cc1)C(=O)Nc1ccc(C(=O)NCC2(CCOCC2)c2ccc(OC)cc2)c(Cl)c1
Cc1ncc(o1)C(=O)Nc2ccc(c(c2)Cl)C(=O)NCC3(CCOCC3)c4ccc(cc4)OC
COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N(c3ccccc3Cl)c4ccncn4
COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3)NC(=O)c4ccco4
COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)CCCc1cn2cc(F)cc2c(=O)[nH]1
COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)CCCc1cn2c(C)ccc2c(=O)[nH]1
CC(C)n1cc(cn1)C(=O)C1CCN(CC1)C(=O)CCCc1nc2n(C)ccc2c(=O)[nH]1
Cc1ccc2n1nc(CCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C#N)[nH]c2=O
COc1ccc(cc1C)C(=O)C1CCN(CC1)C(=O)CCCc1nc2c(C)scc2c(=O)[nH]1
COc1ccc(cn1)C(=O)C1CCN(CC1)C(=O)CCCc1cn2cc(F)cc2c(=O)[nH]1
c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F
CC(C)(C)c1ccc(cc1)-c1nc2c3ccccc3sc2c(=O)[nH]1
c1ccc(cc1)\C=C\C(=O)O
CC(C)(CO)C1Cc2[nH]c(=O)c3ccccc3c2CO1
CC(C)C1Cc2[nH]c(=O)c3cccnc3c2CO1
O=C(C1COC1)N1CCC(CC1)C1Cc2[nH]c(=O)c3ccccc3c2CO1
CS(=O)(=O)N1CCC(C1)C1Cc2[nH]c(=O)c3ccccc3c2CO1
CC(C)C1Cc2[nH]c(=O)c3cccc(C)c3c2CO1
Cc1cccc2c1c1COC(Cc1[nH]c2=O)C(C)(C)CO
CC(C)C1Cc2[nH]c(=O)c3ccccc3c2CO1
CC(C)(C)C1Cc2[nH]c(=O)c3ccccc3c2CO1
c1ccc2c(c1)C(=NNC2=O)Cc3cccc(c3)C(=O)N4CCN(CC4)c5c(cccn5)C#N
c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C5CC5)F
C[C@H]1Cn2c(CN1C(=O)c1cccc(c1)C(F)(F)c1n[nH]c(=O)c3ccccc13)nnc2C(C)(F)F |r|
CC(C)(C)c1ccc(cc1)-c1nc2ccc(F)cc2c(=O)[nH]1
Cc1cccc2c1nc([nH]c2=O)-c1ccc(cc1)C(C)(C)O
CC(C)(O)c1ccc(nc1)-c1nc2ccc(F)cc2c(=O)[nH]1
O=c1[nH]c(nc2ccccc12)-c1ccc2OCOc2c1
CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
CC(C)(O)c1ccc(cc1)-c1nc2cccc(Cl)c2c(=O)[nH]1
CC(C)(O)c1ccc(cc1)-c1nc2ccc(F)cc2c(=O)[nH]1
CC(C)(O)c1ccc(cc1)-c1nc2c(F)cccc2c(=O)[nH]1
CC(C)(O)c1ccc(cc1)-c1nc2c(Cl)cccc2c(=O)[nH]1
COc1cccc2c1nc([nH]c2=O)-c1ccc(cc1)C(C)(C)O
CC(C)(c1ccc(cc1)C2=Nc3c(cc(cc3F)F)C(=O)N2)O
CC(C)(O)c1ccc(cc1)-c1nc2c(F)ccc(F)c2c(=O)[nH]1
CC(C)(OCCO)c1ccc(cc1)-c1nc2ccc(F)cc2c(=O)[nH]1
CN1CCN(CC1)c1ccc(cc1)-c1nc2ccc(F)cc2c(=O)[nH]1
Fc1cc(F)c2nc([nH]c(=O)c2c1)-c1ccc(cc1)C1CCNCC1
Cc1cc(F)cc2c1nc([nH]c2=O)-c1ccc(cc1)C1CCNCC1
CN1CCC(CC1)c1ccc(cc1)-c1nc2c(F)cc(F)cc2c(=O)[nH]1
COc1ccc(cc1)-c1nc(O)c2ccccc2n1
COCCOC(C)(C)c1ccc(cc1)-c1nc2ccc(F)cc2c(=O)[nH]1
CC(C)(O)c1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Cc1cc(F)cc2c1nc([nH]c2=O)-c1ccc(cc1)C(C)(C)O
CC(C)(O)c1ccc(cc1)-c1nc2cccc(F)c2c(=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
Cc1cc(F)cc2c1nc([nH]c2=O)-c1ccc(cc1)C(C)(C)OCCO
CN1CCN(CC1)c1ccc(cc1)-c1nc2c(C)cc(F)cc2c(=O)[nH]1
CN1CCC(CC1)c1ccc(cc1)-c1nc2c(C)cc(F)cc2c(=O)[nH]1
COCCOc1cc2N(C)C(=O)C3(CCN(CC3)c3nc4N(C)CCCc4c(=O)[nH]3)c2c(F)c1
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(cc2F)N1CCNCC1
CN1CCCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CCO)c1cc(F)cc(F)c21
CN1CCCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CC1COC1)c1cc(F)cc(F)c21
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OC1CCN(C)CC1)cc2F
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,)|
CN1CCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CCO)c1cc(F)cc(F)c21
c1c(cc(c2c1N(CC23CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CCO)F)F
OCCN1C(=O)C2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(F)cc2F
Cc1cccc2c1nc([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
Cn1ccc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CCO)c1cc(F)cc(F)c21
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(F)cc2F
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#N)c1cc(F)cc(F)c21
CN1CCCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CC(O)=O)c1cc(F)cc(F)c21
COc1cc2N(C)C(=O)C3(CCN(CC3)c3nc4N(C)CCCc4c(=O)[nH]3)c2c(F)c1
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OCCO)cc2F
CN(C)CCOc1cc2N(C)C(=O)C3(CCN(CC3)c3nc4N(C)CCCc4c(=O)[nH]3)c2c(F)c1
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OCCN1CCCC1)cc2F
CN(C)c1cc2N(C)C(=O)C3(CCN(CC3)c3nc4N(C)CCCc4c(=O)[nH]3)c2c(F)c1
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)N1CCOCC1
CN1CCCc2c1nc([nH]c2=O)N1CCC2(CN(CCO)c3cc(F)cc(F)c23)CC1
CN1CCc2c1nc([nH]c2=O)N1CCC2(CN(CCO)c3cc(F)cc(F)c23)CC1
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(OCC(O)=O)cc2F
C[C@@H]1CN(C[C@@H](O1)C)c2cc3c(c(c2)F)C4(CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5)C(=O)N3C
CN1CCCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CS(C)(=O)=O)c1cc(F)cc(F)c21
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OCCN1CCN(C)CC1)cc2F
COCCN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(F)cc2F
CN1CCCc2c1nc([nH]c2=O)N1CCC2(CC1)C(=O)N(CC(O)CO)c1cc(F)cc(F)c21
CN1C(=O)C2(CCN(CC2)c2nc3N(C)CCCc3c(=O)[nH]2)c2c1cc(OCCN1CCOCC1)cc2F
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|
Cc1cccc2c1nc([nH]c2=O)N1CCC2(CN(CCO)c3cc(F)cc(F)c23)CC1
Clc1cc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c2c(Cl)c1
O=C1Nc2cccc(C#N)c2C11CCN(CC1)c1nc2CCCCc2c(=O)[nH]1
COc1ccccc1N1CCN(CC1)c1nc2CCSCc2c(=O)[nH]1
COc1ccccc1N1CCN(CC1)c1nc2CCNCc2c(=O)[nH]1
O=c1[nH]c(nc2CCCCc12)N1CCC2(CC1)OCc1ccccc21
COc1ccccc1N2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3
COc1ccc(cc1)N1CCN(CC1)c1nc2CCCCc2c(=O)[nH]1
COc1ccc(cc1)N1CCN(CC1)c1nc2CCSCc2c(=O)[nH]1
COc1ccc(cc1)N1CCN(CC1)c1nc2CCOCc2c(=O)[nH]1
COc1ccccc1N1CCN(CC1)c1nc2CCC(F)(F)Cc2c(=O)[nH]1
COc1ccccc1N1CCN(CC1)c1nc2CCC(C)Cc2c(=O)[nH]1
COc1ccccc1N1CCN(CC1)C1=NC2CCCCCC2C(=O)N1 |t:16|
COc1ccccc1N1CCN(CC1)c1nc2CCN(C)Cc2c(=O)[nH]1
COc1ccccc1N1CCC(CC1)c1nc2CCCCc2c(=O)[nH]1
COc1ccccc1C1CCN(CC1)c1nc2CCCCc2c(=O)[nH]1
O=c1[nH]c(nc2CCCCc12)N1CCC2(COc3ccccc23)CC1
O=c1[nH]c(nc2CCCCc12)N1CCC2(CNc3ccccc23)CC1
O=C1Nc2ccccc2C11CCN(CC1)c1nc2CCCCc2c(=O)[nH]1
O=c1[nH]c(nc2CCCCc12)N1CCC2(CC1)NCc1ccccc21
Fc1cccc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12
Fc1ccc2c(NCC22CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c1
Brc1cccc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12
O=c1[nH]c(nc2CCCCc12)N1CCC2(CNc3cccc(C#N)c23)CC1
Fc1cccc2NC(=O)C3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12
Clc1cccc2NC(=O)C3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12
Clc1ccc2c(NC(=O)C22CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c1
Brc1cccc2NC(=O)C3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c12
OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2ccccc12
OCCN1C(=O)C2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2ccccc12
OCCN1C(=O)C2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cccc2F
OCCN1C(=O)C2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cccc2Cl
COc1cccc(c1)N1CCN(CC1)c1nc2CCCCc2c(=O)[nH]1
Oc1nc(nc2CCCCc12)N1CCN(CC1)c1ccccc1
COc1ccccc1N1CCN(CC1)c1nc2CCOCc2c(=O)[nH]1
COc1ccccc1N1CCN(CC1)c1nc2CCC(C)(C)Cc2c(=O)[nH]1
COc1ccccc1N1CCN(CC1)c1nc2CC[S+]([O-])Cc2c(=O)[nH]1
c1ccc2c(c1)C3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)C(=O)O2
O=C1NC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2ccccc12
Fc1cc2NCC3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c2c(F)c1
Fc1ccc2c(NC(=O)C22CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c1
Clc1cc2NC(=O)C3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c2c(Cl)c1
OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(Cl)cc2Cl
OCCN1C(=O)C2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cc(Cl)cc2Cl
O=C1OC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2ccccc12
c1cc2c(c(c1)Cl)C3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CN2
Fc1cc2NC(=O)C3(CCN(CC3)c3nc4CCCCc4c(=O)[nH]3)c2c(F)c1
COc1cccc(c1)N1CCN(CC1)c1nc2CCSCc2c(=O)[nH]1
COc1ccccc1C1=CCN(CC1)c1nc2CCCCc2c(=O)[nH]1 |t:9|
Clc1ccc2c(NCC22CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c1
OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cccc2Cl
COc1ccccc1N1CCCN(CC1)c1nc2CCCCc2c(=O)[nH]1
OCCN1CC2(CCN(CC2)c2nc3CCCCc3c(=O)[nH]2)c2c1cccc2F
COc1ccc(cc1)N1CCN(CC1)c1nc2CCC(F)(F)Cc2c(=O)[nH]1
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,)|
CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(2.01,-4.77,;3.48,-4.3,;4.62,-5.33,;6.09,-4.85,;7.24,-5.88,;8.7,-5.4,;9.02,-3.9,;7.87,-2.87,;6.41,-3.34,;10.48,-3.42,;10.95,-1.96,;12.49,-1.96,;12.97,-3.42,;14.43,-3.9,;15.13,-5.28,;16.5,-4.58,;15.8,-3.21,;17.97,-5.06,;19.11,-4.02,;18.79,-2.52,;20.58,-4.5,;21.71,-3.47,;23.17,-3.94,;23.5,-5.45,;22.35,-6.48,;22.67,-7.97,;21.54,-9,;20.08,-8.53,;19.76,-7.03,;20.89,-6.01,;11.72,-4.33,;11.73,-5.87,;10.39,-6.64,;10.39,-8.17,;11.72,-8.95,;13.06,-8.17,;13.06,-6.63,;14.39,-5.86,)|
Fc1ccccc1-n1c(nnc1-c1nccs1)[C@H]1C[C@@H](C1)NC(=O)c1ccnc2cccnc12 |r,wU:19.24,wD:17.19,(40.76,-5.91,;39.43,-6.69,;39.43,-8.22,;38.09,-9,;36.76,-8.23,;36.76,-6.69,;38.1,-5.92,;38.09,-4.38,;39.34,-3.48,;38.86,-2.01,;37.32,-2.01,;36.85,-3.48,;35.39,-3.95,;34.14,-3.05,;32.89,-3.95,;33.37,-5.42,;34.91,-5.42,;40.8,-3.96,;41.5,-5.33,;42.87,-4.63,;42.17,-3.26,;44.34,-5.11,;45.48,-4.08,;45.16,-2.57,;46.95,-4.55,;48.08,-3.52,;49.54,-3.99,;49.87,-5.51,;48.72,-6.54,;49.04,-8.03,;47.91,-9.06,;46.45,-8.59,;46.13,-7.09,;47.26,-6.06,)|
CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(60.08,-4.37,;61.23,-5.39,;61.62,-6.88,;60.14,-6.48,;62.7,-4.92,;63.85,-5.95,;65.31,-5.47,;65.63,-3.97,;64.48,-2.94,;63.02,-3.41,;67.09,-3.5,;67.56,-2.03,;69.1,-2.03,;69.58,-3.5,;71.04,-3.97,;71.74,-5.35,;73.11,-4.65,;72.42,-3.28,;74.58,-5.13,;75.73,-4.1,;75.4,-2.59,;77.19,-4.57,;78.32,-3.54,;79.79,-4.01,;80.11,-5.52,;78.97,-6.56,;79.29,-8.05,;78.16,-9.08,;76.69,-8.61,;76.37,-7.1,;77.51,-6.08,;68.33,-4.4,;68.34,-5.94,;67,-6.71,;67,-8.25,;68.33,-9.02,;69.67,-8.24,;69.67,-6.7,;71,-5.93,)|
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,)|
Fc1ccccc1-n1c(nnc1-c1nccs1)[C@H]1C[C@@H](C1)NC(=O)c1ccccn1 |r,wU:19.24,wD:17.19,(41.59,-20.45,;40.25,-21.22,;40.26,-22.76,;38.92,-23.54,;37.59,-22.76,;37.59,-21.23,;38.92,-20.46,;38.92,-18.92,;40.17,-18.02,;39.69,-16.55,;38.15,-16.55,;37.67,-18.02,;36.21,-18.49,;34.97,-17.59,;33.72,-18.49,;34.2,-19.96,;35.74,-19.95,;41.63,-18.49,;42.33,-19.87,;43.7,-19.17,;43,-17.8,;45.17,-19.65,;46.31,-18.62,;45.99,-17.11,;47.77,-19.09,;48.91,-18.06,;50.37,-18.53,;50.7,-20.04,;49.55,-21.07,;48.09,-20.6,)|
CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(59.94,-18.38,;61.09,-19.41,;61.48,-20.89,;60,-20.49,;62.55,-18.93,;63.71,-19.97,;65.17,-19.48,;65.48,-17.98,;64.34,-16.95,;62.88,-17.43,;66.94,-17.51,;67.42,-16.05,;68.96,-16.05,;69.43,-17.51,;70.9,-17.99,;71.6,-19.36,;72.97,-18.66,;72.27,-17.29,;74.43,-19.14,;75.58,-18.11,;75.26,-16.6,;77.04,-18.59,;78.17,-17.55,;79.64,-18.02,;79.96,-19.54,;78.82,-20.57,;77.36,-20.09,;68.19,-18.42,;68.19,-19.95,;66.85,-20.72,;66.85,-22.26,;68.19,-23.03,;69.53,-22.25,;69.52,-20.72,;70.85,-19.94,)|
CS(=O)(=O)c1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2cccc3cccnc23)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(3.37,-31.64,;4.51,-32.66,;4.91,-34.15,;3.42,-33.75,;5.98,-32.19,;7.13,-33.22,;8.59,-32.74,;8.91,-31.24,;7.76,-30.21,;6.3,-30.68,;10.37,-30.77,;10.84,-29.3,;12.38,-29.3,;12.86,-30.77,;14.32,-31.24,;15.02,-32.62,;16.39,-31.92,;15.69,-30.55,;17.86,-32.4,;19,-31.37,;18.68,-29.86,;20.47,-31.84,;21.6,-30.81,;23.06,-31.28,;23.39,-32.79,;22.24,-33.82,;22.56,-35.32,;21.43,-36.34,;19.97,-35.87,;19.65,-34.37,;20.79,-33.35,;11.61,-31.67,;11.62,-33.21,;10.28,-33.98,;10.28,-35.52,;11.61,-36.29,;12.95,-35.51,;12.95,-33.97,;14.28,-33.2,)|
Fc1ccccc1-n1c(nnc1-c1ccccn1)[C@H]1C[C@@H](C1)NC(=O)c1ccccn1 |r,wU:20.25,wD:18.20,(41.95,-34.29,;40.62,-35.07,;40.62,-36.6,;39.29,-37.38,;37.95,-36.61,;37.95,-35.07,;39.29,-34.3,;39.29,-32.77,;40.53,-31.86,;40.06,-30.4,;38.52,-30.4,;38.04,-31.86,;36.58,-32.33,;36.26,-33.84,;34.81,-34.32,;33.65,-33.28,;33.97,-31.78,;35.44,-31.3,;42,-32.34,;42.69,-33.71,;44.07,-33.01,;43.37,-31.64,;45.53,-33.49,;46.67,-32.46,;46.35,-30.95,;48.14,-32.94,;49.27,-31.9,;50.73,-32.37,;51.06,-33.89,;49.91,-34.92,;48.46,-34.44,)|
Fc1ccc(nc1)C(=O)N[C@H]1C[C@@H](C1)c1nnc(-c2ccccn2)n1-c1ccccc1F |r,wU:10.10,wD:12.15,(79.97,-33.96,;78.51,-33.48,;78.18,-31.97,;76.72,-31.5,;75.59,-32.53,;75.9,-34.04,;77.36,-34.51,;74.12,-32.06,;73.8,-30.55,;72.98,-33.09,;71.51,-32.61,;70.14,-33.31,;69.44,-31.93,;70.81,-31.24,;67.98,-31.46,;67.5,-29.99,;65.96,-29.99,;65.49,-31.46,;64.03,-31.93,;63.71,-33.43,;62.25,-33.91,;61.1,-32.88,;61.42,-31.37,;62.88,-30.9,;66.73,-32.36,;66.74,-33.9,;65.4,-34.67,;65.4,-36.2,;66.73,-36.98,;68.07,-36.2,;68.07,-34.66,;69.4,-33.89,)|
Fc1ccccc1-n1c(nnc1-c1ccccn1)[C@H]1C[C@@H](C1)NC(=O)c1ccnc2cccnc12 |r,wU:20.25,wD:18.20,(12.3,-48.1,;10.97,-48.87,;10.97,-50.41,;9.63,-51.19,;8.3,-50.42,;8.3,-48.88,;9.64,-48.11,;9.63,-46.57,;10.88,-45.67,;10.4,-44.2,;8.86,-44.2,;8.39,-45.67,;6.93,-46.14,;6.61,-47.64,;5.15,-48.12,;4,-47.09,;4.32,-45.58,;5.78,-45.11,;12.34,-46.14,;13.04,-47.52,;14.41,-46.82,;13.71,-45.45,;15.88,-47.3,;17.02,-46.27,;16.7,-44.76,;18.49,-46.74,;19.62,-45.71,;21.08,-46.18,;21.41,-47.69,;20.26,-48.72,;20.59,-50.22,;19.45,-51.24,;17.99,-50.77,;17.67,-49.27,;18.81,-48.25,)|
Fc1cnc2c(ccnc2c1)C(=O)N[C@H]1C[C@@H](C1)c1nnc(-c2ccccn2)n1-c1ccccc1F |r,wU:14.15,wD:16.20,(49.33,-53.53,;49.01,-52.02,;47.54,-51.55,;47.22,-50.05,;48.36,-49.03,;48.04,-47.52,;49.17,-46.49,;50.64,-46.96,;50.96,-48.47,;49.82,-49.5,;50.14,-50.99,;46.58,-47.05,;46.26,-45.54,;45.43,-48.08,;43.97,-47.6,;42.59,-48.3,;41.9,-46.92,;43.27,-46.23,;40.43,-46.45,;39.96,-44.98,;38.42,-44.98,;37.94,-46.45,;36.48,-46.92,;36.16,-48.42,;34.71,-48.9,;33.55,-47.87,;33.87,-46.36,;35.34,-45.89,;39.19,-47.35,;39.19,-48.89,;37.85,-49.66,;37.85,-51.19,;39.19,-51.97,;40.52,-51.19,;40.52,-49.65,;41.85,-48.88,)|
Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:13.16,wD:11.11,(61.71,-45.23,;62.85,-46.26,;62.53,-47.77,;63.69,-48.8,;65.14,-48.32,;65.46,-46.82,;64.32,-45.78,;66.92,-46.34,;67.39,-44.88,;68.93,-44.88,;69.41,-46.34,;70.88,-46.82,;71.57,-48.2,;72.95,-47.5,;72.25,-46.12,;74.41,-47.97,;75.55,-46.94,;75.23,-45.44,;77.02,-47.42,;78.15,-46.39,;79.61,-46.86,;79.94,-48.37,;78.79,-49.4,;77.34,-48.92,;68.16,-47.25,;68.17,-48.78,;66.83,-49.55,;66.83,-51.09,;68.17,-51.86,;69.5,-51.08,;69.5,-49.55,;70.83,-48.77,)|
Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccc(F)cn2)n1-c1ccccc1F |r,wU:13.16,wD:11.11,(3.03,-2.98,;4.17,-4.01,;3.84,-5.52,;5,-6.55,;6.46,-6.07,;6.78,-4.57,;5.64,-3.53,;8.23,-4.1,;8.72,-2.63,;10.26,-2.63,;10.73,-4.1,;12.19,-4.57,;12.89,-5.95,;14.26,-5.25,;13.57,-3.88,;15.73,-5.73,;16.88,-4.69,;16.56,-3.19,;18.34,-5.17,;19.48,-4.14,;20.94,-4.61,;21.26,-6.12,;22.73,-6.59,;20.12,-7.16,;18.66,-6.67,;9.48,-5,;9.49,-6.53,;8.15,-7.31,;8.15,-8.85,;9.48,-9.61,;10.82,-8.84,;10.82,-7.3,;12.15,-6.53,)|
Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccc1F |r,wU:13.16,wD:11.11,(30.75,-2.43,;31.9,-3.46,;31.58,-4.97,;32.74,-6,;34.2,-5.52,;34.51,-4.02,;33.36,-2.98,;35.97,-3.55,;36.44,-2.08,;37.99,-2.08,;38.46,-3.55,;39.93,-4.02,;40.63,-5.4,;42,-4.7,;41.3,-3.33,;43.47,-5.18,;44.61,-4.15,;44.29,-2.64,;46.07,-4.62,;47.21,-3.59,;48.67,-4.06,;49,-5.57,;47.86,-6.61,;48.18,-8.1,;47.04,-9.13,;45.58,-8.66,;45.26,-7.16,;46.4,-6.13,;37.22,-4.45,;37.22,-5.99,;35.88,-6.76,;35.88,-8.3,;37.22,-9.07,;38.55,-8.29,;38.55,-6.76,;39.88,-5.98,)|
Cc1cccc(n1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cc(F)cnc23)n1-c1ccccc1F |r,wU:13.16,wD:11.11,(56.93,-1.9,;58.08,-2.94,;57.76,-4.45,;58.91,-5.48,;60.37,-5,;60.69,-3.49,;59.54,-2.46,;62.15,-3.02,;62.62,-1.56,;64.16,-1.56,;64.63,-3.02,;66.1,-3.5,;66.8,-4.87,;68.18,-4.18,;67.47,-2.8,;69.64,-4.65,;70.78,-3.62,;70.46,-2.12,;72.25,-4.1,;73.38,-3.07,;74.85,-3.53,;75.17,-5.05,;74.03,-6.08,;74.35,-7.57,;73.22,-8.6,;73.54,-10.11,;71.75,-8.13,;71.43,-6.63,;72.57,-5.61,;63.39,-3.93,;63.4,-5.47,;62.06,-6.23,;62.06,-7.77,;63.4,-8.55,;64.73,-7.77,;64.72,-6.23,;66.06,-5.46,)|
FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(3.4,-17.85,;3.08,-19.35,;1.62,-19.84,;4.23,-20.38,;5.69,-19.91,;6.84,-20.94,;8.3,-20.46,;8.62,-18.96,;7.48,-17.92,;6.01,-18.4,;10.08,-18.49,;10.56,-17.02,;12.1,-17.02,;12.57,-18.49,;14.04,-18.96,;14.74,-20.34,;16.1,-19.63,;15.41,-18.27,;17.57,-20.12,;18.72,-19.08,;18.4,-17.58,;20.18,-19.56,;21.32,-18.53,;22.78,-19,;23.1,-20.51,;21.96,-21.54,;20.5,-21.06,;11.32,-19.39,;11.33,-20.92,;9.99,-21.7,;9.99,-23.23,;11.32,-24,;12.66,-23.23,;12.66,-21.69,;13.99,-20.91,)|
FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccc(F)cn2)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(29.13,-19.08,;30.59,-18.6,;30.91,-17.09,;31.73,-19.63,;33.2,-19.15,;34.35,-20.18,;35.81,-19.7,;36.13,-18.2,;34.98,-17.16,;33.52,-17.64,;37.59,-17.73,;38.06,-16.26,;39.6,-16.26,;40.08,-17.73,;41.55,-18.2,;42.24,-19.58,;43.62,-18.88,;42.92,-17.51,;45.08,-19.36,;46.23,-18.33,;45.9,-16.82,;47.69,-18.8,;48.82,-17.77,;50.28,-18.24,;50.62,-19.75,;52.08,-20.22,;49.47,-20.79,;48.01,-20.31,;38.84,-18.63,;38.84,-20.17,;37.5,-20.94,;37.5,-22.48,;38.84,-23.25,;40.18,-22.47,;40.17,-20.93,;41.5,-20.16,)|
FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cccnc23)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(56.99,-19.42,;58.46,-18.93,;58.77,-17.42,;59.6,-19.97,;61.07,-19.49,;62.22,-20.52,;63.68,-20.04,;64,-18.54,;62.86,-17.5,;61.39,-17.98,;65.46,-18.06,;65.94,-16.6,;67.48,-16.6,;67.95,-18.06,;69.42,-18.54,;70.12,-19.92,;71.49,-19.21,;70.79,-17.85,;72.95,-19.7,;74.1,-18.66,;73.78,-17.15,;75.57,-19.14,;76.7,-18.11,;78.17,-18.58,;78.49,-20.09,;77.34,-21.12,;77.66,-22.62,;76.54,-23.64,;75.07,-23.17,;74.75,-21.67,;75.88,-20.64,;66.7,-18.97,;66.71,-20.5,;65.37,-21.28,;65.37,-22.82,;66.7,-23.58,;68.04,-22.81,;68.04,-21.27,;69.37,-20.49,)|
FC(F)Oc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccnc3cc(F)cnc23)n1-c1ccccc1F |r,wU:16.19,wD:14.14,(3.21,-31.82,;2.9,-33.33,;1.43,-33.8,;4.05,-34.35,;5.51,-33.88,;6.66,-34.91,;8.12,-34.43,;8.45,-32.92,;7.3,-31.89,;5.83,-32.37,;9.91,-32.45,;10.38,-30.99,;11.92,-30.99,;12.39,-32.45,;13.86,-32.93,;14.56,-34.31,;15.93,-33.61,;15.23,-32.24,;17.4,-34.08,;18.54,-33.05,;18.23,-31.55,;20.01,-33.53,;21.15,-32.5,;22.61,-32.96,;22.94,-34.48,;21.79,-35.51,;22.11,-37.01,;20.98,-38.04,;21.31,-39.54,;19.51,-37.56,;19.19,-36.06,;20.33,-35.04,;11.15,-33.36,;11.15,-34.9,;9.81,-35.66,;9.81,-37.2,;11.15,-37.98,;12.49,-37.2,;12.48,-35.66,;13.82,-34.89,)|
Cn1c2cc(ccc2n([C@H]2C[C@@H](C2)c2nnc(-c3ccncn3)n2-c2ccccc2Cl)c1=O)C#N |r,wU:9.9,wD:11.14,(75.94,-33.54,;74.47,-34.03,;74,-35.49,;74.76,-36.82,;74.01,-38.14,;72.46,-38.15,;71.69,-36.82,;72.46,-35.49,;71.97,-34.04,;70.5,-33.55,;69.13,-34.26,;68.43,-32.88,;69.81,-32.19,;66.97,-32.4,;66.49,-30.94,;64.95,-30.94,;64.47,-32.4,;63.01,-32.88,;62.69,-34.38,;61.23,-34.86,;60.07,-33.83,;60.4,-32.32,;61.87,-31.84,;65.72,-33.31,;65.72,-34.84,;64.38,-35.62,;64.38,-37.16,;65.72,-37.93,;67.06,-37.15,;67.05,-35.61,;68.39,-34.83,;73.22,-33.12,;73.22,-31.57,;74.78,-39.47,;75.56,-40.81,)|
Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2oc1=O)C#N |r,wU:20.25,wD:18.20,(12.5,-48.86,;11.17,-49.64,;11.18,-51.18,;9.83,-51.96,;8.5,-51.19,;8.5,-49.65,;9.84,-48.87,;9.83,-47.33,;11.07,-46.43,;10.6,-44.96,;9.06,-44.96,;8.58,-46.43,;7.12,-46.9,;6.81,-48.41,;5.34,-48.89,;4.19,-47.86,;4.51,-46.35,;5.97,-45.87,;12.54,-46.91,;13.25,-48.29,;14.62,-47.58,;13.92,-46.21,;16.09,-48.06,;16.57,-49.52,;15.81,-50.85,;16.57,-52.18,;18.12,-52.17,;18.89,-50.85,;18.11,-49.52,;18.59,-48.05,;17.35,-47.14,;17.34,-45.6,;18.91,-53.5,;19.68,-54.84,)|
Clc1ccccc1-n1c(nnc1C12CC(C1)(C2)n1c2ccc(cc2[nH]c1=O)C#N)-c1ccncn1 |(37.98,-49.76,;36.64,-50.53,;36.66,-52.07,;35.31,-52.85,;33.97,-52.08,;33.97,-50.53,;35.31,-49.77,;35.31,-48.23,;34.06,-47.32,;34.54,-45.85,;36.08,-45.85,;36.55,-47.32,;38.02,-47.8,;38.73,-49.18,;40.1,-48.48,;39.4,-47.11,;38.91,-48.53,;41.56,-48.95,;42.05,-50.41,;41.28,-51.74,;42.05,-53.07,;43.59,-53.07,;44.36,-51.74,;43.59,-50.41,;44.07,-48.94,;42.82,-48.04,;42.82,-46.49,;44.38,-54.4,;45.15,-55.73,;32.6,-47.8,;32.28,-49.3,;30.82,-49.78,;29.67,-48.75,;29.99,-47.24,;31.45,-46.76,)|
Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)NC(=O)c1ccccn1 |r,wU:20.25,wD:18.20,(68.32,-51.25,;66.99,-52.03,;66.99,-53.57,;65.65,-54.34,;64.31,-53.57,;64.31,-52.03,;65.65,-51.26,;65.65,-49.72,;66.9,-48.82,;66.43,-47.35,;64.88,-47.35,;64.4,-48.82,;62.94,-49.29,;62.62,-50.79,;61.16,-51.27,;60,-50.24,;60.33,-48.73,;61.8,-48.25,;68.37,-49.29,;69.07,-50.67,;70.44,-49.97,;69.74,-48.6,;71.91,-50.45,;73.05,-49.43,;72.74,-47.92,;74.51,-49.91,;75.64,-48.88,;77.1,-49.35,;77.42,-50.86,;76.28,-51.89,;74.82,-51.41,)|
Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)NC(=O)c1ccnc2cccnc12 |r,wU:20.25,wD:18.20,(11.34,-6.67,;10,-7.45,;10,-8.99,;8.66,-9.76,;7.32,-8.99,;7.32,-7.45,;8.66,-6.68,;8.66,-5.14,;9.91,-4.23,;9.44,-2.76,;7.89,-2.76,;7.41,-4.23,;5.95,-4.71,;5.63,-6.21,;4.17,-6.69,;3.01,-5.66,;3.34,-4.15,;4.81,-3.67,;11.38,-4.71,;12.08,-6.09,;13.45,-5.38,;12.76,-4.01,;14.92,-5.87,;16.07,-4.84,;15.75,-3.34,;17.53,-5.32,;18.66,-4.3,;20.12,-4.77,;20.44,-6.28,;19.29,-7.3,;19.6,-8.79,;18.47,-9.81,;17.01,-9.34,;16.7,-7.84,;17.84,-6.82,)|
CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)n2c3ccc(cc3[nH]c2=O)C#N)n1-c1ccccc1Cl |r,wU:15.18,wD:13.13,(29.39,-5.09,;30.85,-4.61,;31.99,-5.63,;33.45,-5.15,;34.61,-6.18,;36.07,-5.7,;36.38,-4.2,;35.24,-3.16,;33.77,-3.64,;37.84,-3.72,;38.32,-2.26,;39.86,-2.26,;40.34,-3.72,;41.8,-4.2,;42.51,-5.58,;43.88,-4.87,;43.18,-3.51,;45.35,-5.36,;45.83,-6.81,;45.07,-8.14,;45.83,-9.47,;47.38,-9.47,;48.15,-8.14,;47.37,-6.82,;47.85,-5.35,;46.61,-4.44,;46.6,-2.89,;48.17,-10.8,;48.94,-12.13,;39.09,-4.63,;39.1,-6.17,;37.76,-6.94,;37.76,-8.48,;39.1,-9.25,;40.44,-8.47,;40.43,-6.94,;41.76,-6.16,)|
Fc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(68.41,-6.37,;67.08,-7.14,;67.09,-8.68,;65.75,-9.45,;64.41,-8.68,;64.41,-7.14,;65.75,-6.37,;65.75,-4.83,;66.99,-3.93,;66.51,-2.46,;64.97,-2.46,;64.5,-3.93,;63.03,-4.4,;62.72,-5.9,;61.26,-6.38,;60.1,-5.35,;60.42,-3.84,;61.89,-3.36,;68.46,-4.4,;69.16,-5.78,;70.53,-5.08,;69.83,-3.71,;72,-5.56,;72.48,-7.01,;71.72,-8.35,;72.49,-9.67,;74.03,-9.67,;74.8,-8.34,;74.02,-7.02,;74.5,-5.55,;73.26,-4.64,;73.25,-3.1,;74.82,-11,;75.59,-12.33,)|
O=c1[nH]nc2[nH]c(CN3Cc4ccccc4C3)nc3cccc1c23