279 SMILES Strings for Glycogen synthase kinase-3

Compound Name
SMILES String
Br.Br.C(\N=C1/NC(N(S1)c1ccccc1)c1ccccc1)c1ccccc1
Br.CCOC(=O)C\N=C1/NC(N(S1)c1ccccc1)c1ccccc1
BrC1=C(OCC(=O)NCc2ccccc2)C(=O)OC1c1ccccc1 |c:1|
Brc1ccc(cc1)-c1cc2[nH]ccnc2n1
C(c1c([nH]c2nccnc12)-c1ccccc1)c1ccccc1
CC(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cccc4CCOc34)c3cccc(C1)c23 |t:9|
CC(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cccc4OCOc34)c3cccc(C1)c23 |t:9|
CC(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cccc4ccoc34)c3cccc(C1)c23 |t:9|
CC(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cccc4ccsc34)c3cccc(C1)c23 |t:9|
CC(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:9|
CC(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cncc4ccoc34)c3cccc(C1)c23 |t:9|
CC(=O)NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:14.16,wD:7.6,(3.73,4.94,;3.72,3.71,;4.78,3.08,;2.38,2.95,;1.05,3.73,;1.06,4.97,;2.12,4.34,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
CC(C)C(=O)N1CCn2cc(C3=C(C(=O)NC3=O)C3=CN=[N+]4C=CC=CC34)c3cccc(C1)c23 |c:23,25,t:11,19,21|
CC(C)C(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:11|
CC(C)N(Cc1cn2cccc(C)c2n1)Cc1nc2ccccc2c(=O)[nH]1
CC(C)N(Cc1cn2ccccc2n1)Cc1nc2ccccc2c(=O)[nH]1
CC(C)c1c([nH]c2nccnc12)-c1ccc(Cl)cc1
CCC(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cncc4ccoc34)c3cccc(C1)c23 |t:10|
CCCCCCCc1c([nH]c2nccnc12)-c1ccc(OC)cc1
CCCCCNC(=O)c1n[nH]cc1NC(=O)c1c(OC)cccc1OC
CCCCc1c([nH]c2nccnc12)-c1ccc(Cl)cc1
CCCCc1c([nH]c2nccnc12)-c1ccc(O)cc1
CCCCc1c([nH]c2nccnc12)-c1ccc(OC)cc1
CCCc1c([nH]c2nccnc12)-c1ccc(O)cc1
CCCc1c([nH]c2nccnc12)-c1ccc(OC)cc1
CCN(CC)CCCNc1nc2ccccc2c2[nH]c3ccc(OC)cc3c12
CCN(Cc1cn2cccc(C)c2n1)Cc1nc2ccccc2c(=O)[nH]1
CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc([nH]c23)-c2ccsc2)cc1
CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(\C=C\c3ccccc3)o2)c1
CCSc1ccncc1NC(=O)c1ccnc2[nH]c(nc12)-c1ccc(cc1)N1CCCC1
CCc1ccccc1C(=O)Nc1c[nH]nc1C(=O)N[C@H]1CC[C@@H](CC1)OC |r,wU:19.20,wD:22.27,(12.1,-24.48,;11.3,-23.14,;12.06,-21.79,;11.27,-20.47,;12.02,-19.12,;13.57,-19.1,;14.35,-20.43,;13.59,-21.76,;14.37,-23.09,;13.62,-24.43,;15.91,-23.07,;16.7,-24.4,;16.26,-25.87,;17.53,-26.74,;18.75,-25.81,;18.23,-24.35,;19.01,-23.02,;18.24,-21.68,;20.55,-23.02,;21.32,-21.69,;20.56,-20.36,;21.34,-19.03,;22.88,-19.04,;23.64,-20.38,;22.87,-21.7,;23.66,-17.71,;25.2,-17.72,)|
CCn1cc(C2=C(C(=O)NC2=O)c2cccc(OCC[18F])c2)c2cc(F)ccc12 |t:5|
CN(C)C(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cccc4OCOc34)c3cccc(C1)c23 |t:11|
CN(C)C(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cccc4ccoc34)c3cccc(C1)c23 |t:11|
CN(C)C(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3ccn4ncccc34)c3cccc(C1)c23 |t:11|
CN(C)C(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:11|
CN(C)C(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cncc4ccoc34)c3cccc(C1)c23 |t:11|
CN(C)CCNC(=O)c1ccc(\C=N\Nc2ncnc3n(ncc23)-c2cccc3[nH]cnc23)cc1
CN(C)CCNC(=O)c1ccc(\C=N\Nc2ncnc3n(ncc23)-c2ccccc2)cc1
CN(C)S(=O)(=O)Oc1ccc(cc1)-c1[nH]c2nccnc2c1C
CN(C)c1ccc(cc1)-c1cc2[nH]ccnc2n1
CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1cccnc1
CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(3.45,3.56,;2.38,2.95,;1.05,3.73,;1.06,4.97,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
CNc1nccc(n1)-c1ccc(s1)C(=O)N[C@H](CN)Cc1ccc(Cl)cc1Cl
COC(=N)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1
COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4)c3c2s1
COC(=N)c1nc2ccc3ncnc(Nc4ccc5OCOc5c4)c3c2s1
COC(=O)c1n[nH]cc1NC(=O)c1c(OC)cccc1OC
COCCNC(=O)c1n[nH]cc1NC(=O)c1c(OC)cccc1OC
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)C1CCC(F)(F)CC1 |r,wU:5.8,wD:2.1,(18.39,-5.49,;16.85,-5.48,;16.07,-6.81,;14.53,-6.8,;13.74,-8.13,;14.51,-9.46,;16.05,-9.47,;16.83,-8.15,;13.74,-10.79,;12.2,-10.78,;11.43,-9.45,;11.42,-12.12,;11.94,-13.57,;10.71,-14.51,;9.44,-13.64,;9.88,-12.16,;9.1,-10.84,;7.56,-10.85,;6.8,-12.2,;6.77,-9.53,;7.53,-8.18,;6.75,-6.86,;5.21,-6.87,;5.2,-5.33,;3.87,-6.11,;4.45,-8.21,;5.23,-9.54,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)C1CCOCC1 |r,wU:5.8,wD:2.1,(18.39,-5.49,;16.85,-5.48,;16.07,-6.81,;14.53,-6.8,;13.74,-8.13,;14.51,-9.46,;16.05,-9.47,;16.83,-8.15,;13.74,-10.79,;12.2,-10.78,;11.43,-9.45,;11.42,-12.12,;11.94,-13.57,;10.71,-14.51,;9.44,-13.64,;9.88,-12.16,;9.1,-10.84,;7.56,-10.86,;6.8,-12.2,;6.77,-9.53,;7.53,-8.18,;6.75,-6.86,;5.21,-6.87,;4.45,-8.21,;5.23,-9.54,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)Cc1c(Cl)cccc1Cl |r,wU:5.8,wD:2.1,(18.39,-5.49,;16.85,-5.48,;16.07,-6.81,;14.53,-6.8,;13.74,-8.13,;14.51,-9.46,;16.05,-9.47,;16.83,-8.15,;13.74,-10.79,;12.2,-10.78,;11.43,-9.45,;11.42,-12.12,;11.94,-13.57,;10.72,-14.51,;9.45,-13.64,;9.88,-12.16,;9.1,-10.84,;7.56,-10.86,;6.8,-12.2,;6.77,-9.53,;5.23,-9.55,;4.49,-10.89,;5.28,-12.21,;2.95,-10.91,;2.16,-9.58,;2.92,-8.24,;4.46,-8.22,;5.22,-6.87,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)Cc1ccccc1F |r,wU:5.8,wD:2.1,(18.39,-5.49,;16.85,-5.48,;16.07,-6.81,;14.53,-6.8,;13.74,-8.13,;14.51,-9.46,;16.05,-9.47,;16.83,-8.15,;13.74,-10.79,;12.2,-10.78,;11.43,-9.45,;11.42,-12.12,;11.94,-13.57,;10.72,-14.51,;9.45,-13.64,;9.88,-12.16,;9.1,-10.84,;7.56,-10.86,;6.8,-12.2,;6.78,-9.53,;5.24,-9.55,;4.46,-8.22,;2.92,-8.24,;2.16,-9.58,;2.95,-10.91,;4.49,-10.89,;5.28,-12.21,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)Cc1ccccc1OC |r,wU:5.8,wD:2.1,(18.39,-5.49,;16.85,-5.48,;16.07,-6.81,;14.53,-6.8,;13.74,-8.13,;14.51,-9.46,;16.05,-9.47,;16.83,-8.15,;13.74,-10.79,;12.2,-10.78,;11.43,-9.45,;11.42,-12.12,;11.94,-13.57,;10.72,-14.51,;9.45,-13.64,;9.88,-12.16,;9.1,-10.84,;7.56,-10.86,;6.8,-12.2,;6.77,-9.53,;5.23,-9.55,;4.46,-8.22,;2.92,-8.24,;2.16,-9.58,;2.95,-10.91,;4.49,-10.89,;5.28,-12.21,;4.5,-13.55,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1c(C)nc2ccccn12 |r,wU:5.8,wD:2.1,(22.75,-5.31,;21.21,-5.3,;20.43,-6.63,;18.89,-6.62,;18.11,-7.95,;18.88,-9.28,;20.42,-9.29,;21.19,-7.97,;18.1,-10.61,;16.56,-10.61,;15.79,-9.27,;15.79,-11.94,;16.3,-13.39,;15.08,-14.33,;13.81,-13.46,;14.25,-11.99,;13.46,-10.66,;11.92,-10.68,;11.17,-12.02,;11.14,-9.35,;11.76,-7.93,;13.28,-7.6,;10.6,-6.91,;9.28,-7.7,;7.82,-7.24,;6.69,-8.28,;7.03,-9.79,;8.49,-10.24,;9.61,-9.2,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1c(OC)cc(OC)cc1OC |r,wU:5.8,wD:2.1,(25.2,-17.72,;23.66,-17.71,;22.88,-19.04,;21.34,-19.03,;20.56,-20.36,;21.32,-21.69,;22.87,-21.7,;23.64,-20.38,;20.55,-23.02,;19.01,-23.02,;18.24,-21.68,;18.23,-24.35,;18.75,-25.8,;17.53,-26.74,;16.26,-25.87,;16.7,-24.4,;15.91,-23.07,;14.37,-23.09,;13.62,-24.43,;13.59,-21.76,;12.06,-21.79,;11.3,-23.14,;12.09,-24.48,;11.27,-20.47,;12.02,-19.12,;11.23,-17.78,;9.68,-17.8,;13.56,-19.1,;14.35,-20.42,;15.9,-20.41,;16.67,-19.06,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1c(OC)cccc1OC |r,wU:5.8,wD:2.1,(25.2,-17.72,;23.66,-17.71,;22.88,-19.04,;21.34,-19.03,;20.56,-20.36,;21.32,-21.69,;22.87,-21.71,;23.64,-20.38,;20.55,-23.02,;19.01,-23.02,;18.24,-21.68,;18.24,-24.35,;18.75,-25.81,;17.53,-26.74,;16.26,-25.87,;16.7,-24.4,;15.91,-23.07,;14.37,-23.09,;13.62,-24.43,;13.59,-21.76,;12.06,-21.79,;11.3,-23.15,;12.1,-24.48,;11.27,-20.47,;12.02,-19.12,;13.57,-19.1,;14.35,-20.43,;15.9,-20.41,;16.67,-19.06,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1cc(Cl)cc(Cl)c1 |r,wU:5.8,wD:2.1,(46.69,-17.62,;45.15,-17.61,;44.37,-18.94,;42.83,-18.93,;42.04,-20.26,;42.81,-21.59,;44.35,-21.61,;45.13,-20.28,;42.04,-22.92,;40.5,-22.92,;39.73,-21.58,;39.72,-24.25,;40.24,-25.71,;39.02,-26.64,;37.75,-25.77,;38.18,-24.3,;37.4,-22.97,;35.86,-22.99,;35.1,-24.33,;35.08,-21.66,;35.84,-20.33,;35.05,-19,;35.81,-17.66,;33.51,-19.02,;32.76,-20.37,;31.22,-20.39,;33.54,-21.69,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1cc(F)cc(F)c1 |r,wU:5.8,wD:2.1,(25.2,-17.72,;23.66,-17.71,;22.88,-19.04,;21.34,-19.03,;20.56,-20.36,;21.32,-21.69,;22.87,-21.71,;23.64,-20.38,;20.55,-23.02,;19.01,-23.02,;18.24,-21.68,;18.24,-24.35,;18.75,-25.81,;17.53,-26.74,;16.26,-25.87,;16.7,-24.4,;15.91,-23.07,;14.37,-23.09,;13.62,-24.43,;13.59,-21.76,;12.06,-21.79,;11.27,-20.47,;9.71,-20.49,;12.02,-19.12,;13.57,-19.1,;14.33,-17.75,;14.35,-20.43,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1cc2ccccc2o1 |r,wU:5.8,wD:2.1,(46.69,-17.62,;45.15,-17.61,;44.37,-18.94,;42.83,-18.93,;42.04,-20.26,;42.81,-21.59,;44.35,-21.61,;45.13,-20.28,;42.04,-22.92,;40.5,-22.92,;39.73,-21.58,;39.72,-24.25,;40.24,-25.71,;39.02,-26.64,;37.75,-25.77,;38.18,-24.3,;37.4,-22.97,;35.86,-22.99,;35.1,-24.33,;35.08,-21.66,;33.54,-21.52,;33.21,-20.02,;31.86,-19.26,;31.85,-17.72,;33.17,-16.94,;34.51,-17.69,;34.53,-19.23,;35.69,-20.25,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1cc2ccccn2n1 |r,wU:5.8,wD:2.1,(46.69,-17.62,;45.15,-17.61,;44.37,-18.94,;42.83,-18.93,;42.04,-20.26,;42.81,-21.59,;44.35,-21.61,;45.13,-20.28,;42.04,-22.92,;40.5,-22.92,;39.73,-21.58,;39.72,-24.25,;40.24,-25.71,;39.02,-26.64,;37.75,-25.77,;38.18,-24.3,;37.4,-22.97,;35.86,-22.99,;35.1,-24.33,;35.08,-21.66,;33.54,-21.52,;33.21,-20.02,;31.86,-19.26,;31.85,-17.72,;33.17,-16.94,;34.51,-17.69,;34.53,-19.23,;35.69,-20.25,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1ccc(F)cc1F |r,wU:5.8,wD:2.1,(25.2,-17.72,;23.66,-17.71,;22.88,-19.04,;21.34,-19.03,;20.56,-20.36,;21.32,-21.69,;22.87,-21.71,;23.64,-20.38,;20.55,-23.02,;19.01,-23.02,;18.24,-21.68,;18.24,-24.35,;18.75,-25.81,;17.53,-26.74,;16.26,-25.87,;16.7,-24.4,;15.91,-23.07,;14.37,-23.09,;13.62,-24.43,;13.59,-21.76,;14.35,-20.43,;13.57,-19.1,;12.02,-19.12,;11.24,-17.79,;11.27,-20.47,;12.06,-21.79,;11.31,-23.13,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1ccc(OC(F)F)cc1 |r,wU:5.8,wD:2.1,(46.69,-17.62,;45.15,-17.61,;44.37,-18.94,;42.83,-18.93,;42.04,-20.26,;42.81,-21.59,;44.35,-21.61,;45.13,-20.28,;42.04,-22.92,;40.5,-22.92,;39.73,-21.58,;39.72,-24.25,;40.24,-25.71,;39.02,-26.64,;37.75,-25.77,;38.18,-24.3,;37.4,-22.97,;35.86,-22.99,;35.1,-24.33,;35.08,-21.66,;33.54,-21.69,;32.76,-20.37,;33.51,-19.02,;32.73,-17.69,;33.48,-16.35,;32.69,-15.03,;35.02,-16.33,;35.05,-19,;35.84,-20.33,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1ccc(cc1)N1CCCC1 |r,wU:5.8,wD:2.1,(46.69,-17.62,;45.15,-17.61,;44.37,-18.94,;42.83,-18.93,;42.04,-20.26,;42.81,-21.59,;44.35,-21.61,;45.13,-20.28,;42.04,-22.92,;40.5,-22.92,;39.73,-21.58,;39.72,-24.25,;40.24,-25.71,;39.02,-26.64,;37.75,-25.77,;38.18,-24.3,;37.4,-22.97,;35.86,-22.99,;35.1,-24.33,;35.08,-21.66,;33.54,-21.69,;32.76,-20.37,;33.51,-19.02,;35.05,-19,;35.84,-20.33,;32.73,-17.69,;33.33,-16.28,;32.18,-15.26,;30.85,-16.05,;31.19,-17.55,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1ccc(cc1)N1CCN(C)CC1 |r,wU:5.8,wD:2.1,(46.69,-17.62,;45.15,-17.61,;44.37,-18.94,;42.83,-18.93,;42.04,-20.26,;42.81,-21.59,;44.35,-21.61,;45.13,-20.28,;42.04,-22.92,;40.5,-22.92,;39.73,-21.58,;39.72,-24.25,;40.24,-25.71,;39.02,-26.64,;37.75,-25.77,;38.18,-24.3,;37.4,-22.97,;35.86,-22.99,;35.1,-24.33,;35.08,-21.66,;33.54,-21.69,;32.76,-20.37,;33.51,-19.02,;35.05,-19,;35.84,-20.33,;32.73,-17.69,;33.48,-16.35,;32.69,-15.03,;31.15,-15.04,;30.37,-13.72,;30.4,-16.39,;31.19,-17.71,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1ccc(o1)-c1ccccc1 |r,wU:5.8,wD:2.1,(22.74,-5.31,;21.2,-5.3,;20.43,-6.63,;18.88,-6.62,;18.1,-7.95,;18.87,-9.28,;20.41,-9.29,;21.18,-7.97,;18.09,-10.61,;16.55,-10.6,;15.79,-9.27,;15.78,-11.93,;16.3,-13.39,;15.07,-14.32,;13.8,-13.45,;14.24,-11.98,;13.46,-10.66,;11.92,-10.67,;11.16,-12.01,;11.13,-9.35,;11.75,-7.93,;10.6,-6.91,;9.28,-7.7,;9.61,-9.2,;7.85,-7.08,;7.67,-5.54,;6.25,-4.92,;5,-5.85,;5.18,-7.39,;6.6,-8.01,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1ccccc1 |r,wU:5.8,wD:2.1,(25.2,-17.72,;23.66,-17.71,;22.88,-19.04,;21.34,-19.03,;20.56,-20.36,;21.32,-21.69,;22.87,-21.71,;23.64,-20.38,;20.55,-23.02,;19.01,-23.02,;18.24,-21.68,;18.24,-24.35,;18.75,-25.81,;17.53,-26.74,;16.26,-25.87,;16.7,-24.4,;15.91,-23.07,;14.37,-23.09,;13.62,-24.43,;13.59,-21.76,;14.35,-20.43,;13.57,-19.1,;12.02,-19.12,;11.27,-20.47,;12.06,-21.79,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1ccccc1C(F)(F)F |r,wU:5.8,wD:2.1,(25.2,-17.72,;23.66,-17.71,;22.88,-19.04,;21.34,-19.03,;20.56,-20.36,;21.32,-21.69,;22.87,-21.71,;23.64,-20.38,;20.55,-23.02,;19.01,-23.02,;18.24,-21.68,;18.24,-24.35,;18.75,-25.81,;17.53,-26.74,;16.26,-25.87,;16.7,-24.4,;15.91,-23.07,;14.37,-23.09,;13.62,-24.43,;13.59,-21.76,;14.35,-20.43,;13.57,-19.1,;12.02,-19.12,;11.27,-20.47,;12.06,-21.79,;11.3,-23.14,;12.1,-24.48,;9.74,-23.17,;10.52,-24.49,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1ccccc1F |r,wU:5.8,wD:2.1,(25.2,-17.72,;23.66,-17.71,;22.88,-19.04,;21.34,-19.03,;20.56,-20.36,;21.32,-21.69,;22.87,-21.71,;23.64,-20.38,;20.55,-23.02,;19.01,-23.02,;18.24,-21.68,;18.24,-24.35,;18.75,-25.81,;17.53,-26.74,;16.26,-25.87,;16.7,-24.4,;15.91,-23.07,;14.37,-23.09,;13.62,-24.43,;13.59,-21.76,;14.35,-20.43,;13.57,-19.1,;12.02,-19.12,;11.27,-20.47,;12.06,-21.79,;11.3,-23.15,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1ccccc1Nc1cccc(C)c1C |r,wU:5.8,wD:2.1,(25.18,-17.71,;23.64,-17.7,;22.86,-19.02,;21.32,-19.01,;20.54,-20.34,;21.3,-21.67,;22.84,-21.68,;23.62,-20.36,;20.53,-23,;18.99,-23,;18.23,-21.66,;18.22,-24.33,;18.73,-25.78,;17.51,-26.72,;16.24,-25.85,;16.68,-24.37,;15.9,-23.05,;14.36,-23.07,;13.6,-24.41,;13.57,-21.74,;14.33,-20.41,;13.55,-19.08,;12.01,-19.1,;11.26,-20.45,;12.04,-21.77,;11.29,-23.12,;9.73,-23.15,;8.94,-21.81,;7.39,-21.83,;6.63,-23.19,;7.42,-24.52,;6.67,-25.88,;8.98,-24.5,;9.77,-25.84,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1ccccc1Nc1ccccc1 |r,wU:5.8,wD:2.1,(25.19,-17.72,;23.65,-17.71,;22.87,-19.03,;21.33,-19.02,;20.55,-20.36,;21.31,-21.68,;22.86,-21.7,;23.63,-20.37,;20.54,-23.01,;19,-23.01,;18.24,-21.67,;18.23,-24.34,;18.74,-25.79,;17.52,-26.73,;16.25,-25.86,;16.69,-24.39,;15.91,-23.06,;14.37,-23.08,;13.61,-24.42,;13.58,-21.75,;14.34,-20.42,;13.56,-19.09,;12.02,-19.11,;11.26,-20.46,;12.05,-21.78,;11.29,-23.13,;9.74,-23.16,;8.94,-21.82,;7.39,-21.85,;6.63,-23.2,;7.43,-24.54,;8.98,-24.51,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1ccccc1OC |r,wU:5.8,wD:2.1,(25.2,-17.72,;23.66,-17.71,;22.88,-19.04,;21.34,-19.03,;20.56,-20.36,;21.32,-21.69,;22.87,-21.71,;23.64,-20.38,;20.55,-23.02,;19.01,-23.02,;18.24,-21.68,;18.24,-24.35,;18.75,-25.81,;17.53,-26.74,;16.26,-25.87,;16.7,-24.4,;15.91,-23.07,;14.37,-23.09,;13.62,-24.43,;13.59,-21.76,;14.35,-20.43,;13.57,-19.1,;12.02,-19.12,;11.27,-20.47,;12.06,-21.79,;11.3,-23.15,;12.1,-24.48,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1cnc2ccccn12 |r,wU:5.8,wD:2.1,(22.75,-5.31,;21.21,-5.3,;20.43,-6.63,;18.89,-6.62,;18.11,-7.95,;18.88,-9.28,;20.42,-9.29,;21.19,-7.97,;18.1,-10.61,;16.56,-10.61,;15.8,-9.27,;15.79,-11.94,;16.3,-13.39,;15.08,-14.33,;13.81,-13.46,;14.25,-11.99,;13.46,-10.66,;11.92,-10.68,;11.17,-12.02,;11.14,-9.35,;11.76,-7.93,;10.6,-6.92,;9.28,-7.7,;7.82,-7.24,;6.69,-8.28,;7.03,-9.79,;8.49,-10.24,;9.61,-9.2,)|
CO[C@H]1CC[C@@H](CC1)NC(=O)c1n[nH]cc1NC(=O)c1ncoc1-c1ccccc1 |r,wU:5.8,wD:2.1,(22.74,-5.31,;21.2,-5.3,;20.43,-6.63,;18.88,-6.62,;18.1,-7.95,;18.87,-9.28,;20.41,-9.29,;21.18,-7.97,;18.09,-10.61,;16.55,-10.6,;15.79,-9.27,;15.78,-11.93,;16.3,-13.39,;15.07,-14.32,;13.8,-13.45,;14.24,-11.98,;13.46,-10.66,;11.92,-10.67,;11.16,-12.01,;11.13,-9.35,;11.75,-7.93,;10.6,-6.91,;9.28,-7.7,;9.61,-9.2,;8.51,-10.3,;7.01,-9.9,;5.91,-10.99,;6.31,-12.5,;7.81,-12.9,;8.91,-11.8,)|
COc1cc(OC)cc(c1)-c1cc2[nH]ccnc2n1
COc1cc(OC)cc(c1)-c1cn2cc(Cl)ccc2n1
COc1cc(cc(OC)c1OC)-c1cc2[nH]ccnc2n1
COc1cc(cc(OC)c1OC)-c1cn2cc(Cl)ccc2n1
COc1cc2Cc3c(Nc4cccc(F)c4)[nH]nc3-c2cc1OC
COc1ccc(CCC(=O)Nc2cccn3c2n[nH]c3=O)cc1
COc1ccc(CNC(=O)Nc2nc(C)c(s2)C(C)=O)cc1
COc1ccc(CNC(=O)Nc2ncc(s2)[N+]([O-])=O)cc1
COc1ccc(OCCNc2cc(C)cn3c2n[nH]c3=O)cc1
COc1ccc(OCCNc2cccn3c2n[nH]c3=O)cc1
COc1ccc(OCCn2nc3c(N)cccn3c2=O)cc1
COc1ccc(\C=C\c2ccc3ccc(C(O)=O)c(O)c3n2)cc1O
COc1ccc(cc1)-c1[nH]c2nccnc2c1C
COc1ccc(cc1)-c1[nH]c2nccnc2c1C(C)C
COc1ccc(cc1)-c1[nH]c2nccnc2c1CC1CC1
COc1ccc(cc1)-c1[nH]c2nccnc2c1CC1CCCCC1
COc1ccc(cc1)-c1[nH]c2nccnc2c1CC=C
COc1ccc(cc1)-c1[nH]c2nccnc2c1CCCCl
COc1ccc(cc1)-c1cc2[nH]ccnc2n1
COc1ccc(cc1)-c1ccc2nc(cn2c1)-c1ccc(O)c(c1)C(N)=O
COc1ccc(cc1)-c1ccnc2[nH]c(nc12)-c1ccc(cc1)C(=O)N1CCCCC1
COc1ccc(cc1)-c1cn2cc(Cl)ccc2n1
COc1ccc(cc1)-c1nc2nccc(C(=O)Nc3cnccc3C)c2[nH]1
COc1ccc(cc1)-c1nn(cc1C1OC(=O)C(O)=C1Br)-c1ccccc1 |c:20|
COc1ccc(cc1)-c1nn(cc1\C=C\C(=O)C(O)=O)-c1ccccc1
COc1ccc(cc1O)-c1cn2cc(Cl)ccc2n1
COc1ccc(cc1OC)-c1[nH]c2nccnc2c1C
COc1ccc(cc1OC)C1OC(=O)C(O)=C1I |c:16|
COc1ccc2c(c1)[nH]c1c(C)nccc21
COc1cccc(CCCNc2cc(Cl)cn3c2n[nH]c3=O)c1
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CC1
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCC1
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCCCC1
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCCCCC1
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(CC1)C(=O)OC(C)(C)C
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCN(Cc2ccccc2)C1
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCCCN(C)C
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCCN1CCCC1
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCCN1CCOCC1
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCc1ccccc1
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCc1ccccn1
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NCc1ncccc1C
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)NN1CCOCC1
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)N[C@H]1CC[C@H](O)CC1 |r,wU:24.26,wD:21.22,(5.66,-21.58,;7.2,-21.55,;7.95,-20.21,;7.16,-18.89,;7.92,-17.54,;9.46,-17.52,;10.24,-18.85,;11.78,-18.83,;12.54,-17.49,;9.48,-20.19,;10.27,-21.51,;9.51,-22.85,;11.81,-21.49,;12.59,-22.82,;12.15,-24.29,;13.42,-25.16,;14.65,-24.23,;14.13,-22.77,;14.9,-21.44,;14.14,-20.1,;16.44,-21.45,;17.22,-20.11,;18.76,-20.13,;19.53,-18.81,;18.77,-17.47,;19.55,-16.14,;17.23,-17.46,;16.45,-18.79,)|
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)Nc1ccccc1
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)Nc1ccccn1
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)Nc1ccncc1
COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(O)=O
COc1cccc(c1)-c1cc2[nH]ccnc2n1
COc1cccc(c1)-c1cn2cc(Cl)ccc2n1
COc1cccc(c1)-n1ncc2c(N\N=C\c3ccc(F)cc3)ncnc12
COc1cccc(c1)-n1ncc2c(N\N=C\c3ccc(cc3)C(=O)NCCN(C)C)ncnc12
COc1cccc(c1)-n1ncc2c(N\N=C\c3ccc(cc3)C(O)=O)ncnc12
COc1cccc(c1)-n1ncc2c(N\N=C\c3ccc(cc3)S(C)(=O)=O)ncnc12
COc1cccc(c1)-n1ncc2c(N\N=C\c3ccncc3)ncnc12
COc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccccc3)c(N)c12 |(2.87,-6.42,;4.21,-7.18,;5.54,-6.4,;5.53,-4.87,;6.86,-4.1,;8.2,-4.85,;8.2,-6.39,;6.87,-7.16,;6.87,-8.7,;5.54,-9.47,;4.21,-8.69,;2.87,-7.92,;5.54,-11.02,;4.21,-11.79,;6.87,-11.79,;8.21,-11.02,;9.68,-11.5,;10.59,-10.24,;12.13,-10.24,;12.9,-8.91,;12.91,-11.57,;12.13,-12.91,;12.9,-14.24,;14.44,-14.24,;15.21,-12.89,;14.44,-11.57,;9.68,-8.99,;10.16,-7.52,;8.21,-9.47,)|
COc1ccccc1-c1cc2[nH]ccnc2n1
CS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(1.06,4.97,;1.05,3.73,;1.93,3.21,;2.12,4.34,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;2.34,1.32,;2.39,2.86,;3.74,3.59,;5.05,2.78,;5.01,1.24,;3.65,.51,;3.61,-.72,;3.79,5.12,;5.05,5.94,;4.63,7.43,;3.1,7.48,;2.12,8.67,;.58,8.39,;.06,6.95,;-1.15,6.73,;1.06,5.75,;2.58,6.04,)|
CS(=O)(=O)c1ccc(\C=N\Nc2ncnc3n(ncc23)-c2cccc3[nH]cnc23)cc1
C[n+]1c2ccccc2[n+]2[nH]c3ccccc3n12
Cc1c([nH]c2nccnc12)-c1ccc(Cl)cc1
Cc1c([nH]c2nccnc12)-c1ccc(O)cc1
Cc1cc(Nc2cc(nc3ccccc23)-c2ccccc2)[nH]n1
Cc1cc(Nc2nc(nc3ccccc23)-c2ccccc2)[nH]n1
Cc1cc(Nc2nc(nc3ccccc23)-c2ccccc2)no1
Cc1ccc(cc1)-c1cc2[nH]ccnc2n1
Cc1cnc(Nc2nc(nc3ccccc23)-c2ccccc2)s1
Cc1n[nH]c(Nc2nc(nc3ccccc23)-c2ccccc2)n1
Cc1nc[nH]c1[C@@H]1N(Cc2nc3ccccc3[nH]2)CCc2[nH]cnc12 |r|
Cc1nc[nH]c1[C@H]1N(Cc2nc3ccccc3[nH]2)CCc2[nH]cnc12 |r|
Cc1nn(c(C)c1C1OC(=O)C(O)=C1Br)-c1ccccc1 |c:13|
Cc1nn(c(C)c1C1OC(=O)C(O)=C1Cl)-c1ccccc1 |c:13|
Cc1nn(c(C)c1C1OC(=O)C(O)=C1I)-c1ccccc1 |c:13|
Cc1nn(c(C)c1\C=C(/Br)C(O)=O)-c1ccccc1
Cc1nn(c(C)c1\C=C(/I)c1nc2ccccc2[nH]c1=O)-c1ccccc1
Cc1nnc(o1)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:6.6,wD:13.16,(7.33,-.85,;6.11,-.67,;5.4,.7,;3.88,.44,;3.68,-1.07,;5.04,-1.77,;2.26,-1.79,;2.12,-3.4,;.73,-4.07,;-.57,-3.2,;-.48,-1.66,;.83,-1.64,;.86,-3.35,;.93,-.96,;.98,.59,;-.32,1.41,;-.27,2.95,;-1.57,3.76,;-2.93,3.04,;-2.99,1.5,;-1.68,.68,;-1.73,-.55,;-1.52,5.3,;-2.72,6.2,;-2.2,7.65,;-.67,7.61,;.39,8.73,;1.9,8.35,;2.32,6.87,;3.52,6.58,;1.24,5.75,;-.25,6.13,)|
Cc1noc(n1)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.16,wD:6.6,(4.75,4.05,;3.52,4.21,;2.78,5.56,;1.27,5.27,;1.1,3.76,;2.47,3.09,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Cl.CN(CCCc1ccccn1)c1cc(C)cn2c1n[nH]c2=O
Cl.COc1cc(CCCNc2cc(C)cn3c2n[nH]c3=O)ccn1
Cl.Cc1cc(CCCNc2cc(Cl)cn3c2n[nH]c3=O)ccn1
Cl.Cc1cc(NCCCN2CCNCC2)c2n[nH]c(=O)n2c1
Cl.Cc1cc(NCCCc2ccc(C)nc2)c2n[nH]c(=O)n2c1
Cl.Cc1cc(NCCCc2ccc(N)cc2)c2n[nH]c(=O)n2c1
Cl.Cc1cc(NCCCc2ccccn2)c2n[nH]c(=O)n2c1
Cl.Cc1cc(NCCCc2cccnc2)c2n[nH]c(=O)n2c1
Cl.Cc1cc(NCCCc2ccnc(Cl)c2)c2n[nH]c(=O)n2c1
Cl.Cc1cc(NCCCc2ccncc2)c2n[nH]c(=O)n2c1
Cl.Cc1cc(NCCCn2ccnc2)c2n[nH]c(=O)n2c1
Cl.Cc1ccc(CCCNc2cc(Cl)cn3c2n[nH]c3=O)cn1
Cl.Cl.Brc1ccc2\C(C(=O)Nc2c1)=C1\Nc2ccccc2\C\1=N/OCCN1CCNCC1
Cl.Clc1cc(NCCCc2cccc(OCCN3CCOCC3)c2)c2n[nH]c(=O)n2c1
Cl.Clc1cc(NCCCc2cccnc2)c2n[nH]c(=O)n2c1
Cl.Clc1cc(NCCCc2ccnc(Cl)c2)c2n[nH]c(=O)n2c1
Cl.Clc1cc(NCCCc2ccncc2)c2n[nH]c(=O)n2c1
Cl.Nc1cc(CCCNc2cc(Cl)cn3c2n[nH]c3=O)ccn1
Cl\C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]c1=O
Clc1ccc(\C=C(/I)c2nc3ccccc3[nH]c2=O)cc1
Clc1ccc(cc1)-c1[nH]c2nccnc2c1CC1CCCCC1
Clc1ccc(cc1)-c1[nH]c2nccnc2c1Cc1ccccc1
Cn1c(nc(cc1=O)-c1ccncn1)N1CCO[C@H](C1)c1ccc(F)cc1 |r|
Cn1cc(C2=C(C(=O)NC2=O)c2ccc(Cl)cc2Cl)c2ccccc12 |t:4|
Cn1ccc2c(cccc12)C1=C(C(=O)NC1=O)c1cn2CCNCc3cccc1c23 |t:12|
FC(F)(F)c1ccc(cc1)-c1cc2[nH]ccnc2n1
FC(F)(F)c1ccc(cc1)-c1nc2c(ccnc2[nH]1)C(=O)NCCCn1ccnc1
FC(F)(F)c1ccc(cc1)-c1nc2c(ccnc2[nH]1)S(=O)(=O)NCCCn1ccnc1
Fc1cc(F)c(cc1NCc1cnc(Nc2ccccn2)s1)C(=O)NC1CC1
Fc1ccc(\C=N\Nc2ncnc3n(ncc23)-c2cccc3[nH]cnc23)cc1
Fc1ccc(\C=N\Nc2ncnc3n(ncc23)-c2ccccc2)cc1
Fc1ccc(cc1)-c1cc2[nH]ccnc2n1
Fc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4Cn4oc(=O)[nH]c4=O)n3)c2c1 |r,wU:15.14,wD:22.24,(-5.47,-.22,;-5.12,-1.4,;-6.19,-2.51,;-5.76,-4.01,;-4.26,-4.36,;-3.53,-5.71,;-2.01,-5.43,;-1.83,-3.93,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;.93,-.95,;.98,.59,;-.33,1.41,;-1.7,.63,;-3.03,1.41,;-3.03,2.98,;-1.7,3.76,;-2.37,2.68,;-.96,1.7,;-.29,2.98,;1.05,3.73,;2.38,2.95,;2.5,1.43,;4,1.09,;4.49,-.04,;4.79,2.42,;3.77,3.57,;4.03,4.78,;-.42,-1.67,;-3.19,-3.25,;-3.61,-1.77,)|
Fc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4c4nc(=O)o[nH]4)n3)c2c1 |r,wU:22.24,wD:15.14,(3.52,6.58,;2.32,6.87,;1.9,8.35,;.39,8.73,;-.67,7.61,;-2.2,7.65,;-2.72,6.2,;-1.52,5.3,;-1.57,3.76,;-2.93,3.04,;-2.99,1.5,;-1.68,.68,;-1.73,-.55,;-.32,1.41,;.98,.59,;.93,-.96,;-.48,-1.66,;-.57,-3.2,;.73,-4.07,;2.12,-3.4,;.86,-3.35,;.83,-1.64,;2.26,-1.79,;3.68,-1.07,;5.04,-1.77,;6.11,-.67,;7.33,-.85,;5.4,.7,;3.88,.44,;-.27,2.95,;-.25,6.13,;1.24,5.75,)|
Fc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4c4nnn[nH]4)n3)c2c1 |r,wU:15.14,wD:22.24,(-5.47,-.22,;-5.12,-1.4,;-6.19,-2.51,;-5.76,-4.01,;-4.26,-4.36,;-3.53,-5.71,;-2.01,-5.43,;-1.83,-3.93,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;.93,-.95,;.98,.59,;-.33,1.41,;-1.7,.63,;-3.03,1.41,;-3.03,2.98,;-1.7,3.76,;-2.37,2.68,;-.96,1.7,;-.29,2.98,;1.1,3.76,;2.47,3.09,;3.52,4.21,;2.78,5.56,;1.27,5.27,;-.42,-1.67,;-3.19,-3.25,;-3.61,-1.77,)|
I\C(=C/c1ccccc1)c1nc2ccccc2[nH]c1=O
N#Cc1ccc(cc1)-c1cc2[nH]ccnc2n1
N(\N=C\c1ccncc1)c1ncnc2n(ncc12)-c1cccc2[nH]cnc12
N(\N=C\c1ccncc1)c1ncnc2n(ncc12)-c1ccccc1
N(c1cc[nH]n1)c1nc(nc2ccccc12)-c1ccccc1
N(c1nc[nH]n1)c1nc(nc2ccccc12)-c1ccccc1
NC(=O)c1cc(ccc1O)-c1cn2cc(Br)ccc2n1
NC(=O)c1cc(ccc1O)-c1cn2cc(Cl)ccc2n1
NC(=O)c1cc(ccc1O)-c1cn2cc(F)ccc2n1
NC(=O)c1cc(ccc1O)-c1cn2cc(I)ccc2n1
NC(=O)c1cc(ccc1O)-c1cn2cc(N)ccc2n1
NC(=O)c1cc(ccc1O)-c1cn2cc(O)ccc2n1
NC(=O)c1cc(ccc1O)-c1cn2cc(ccc2n1)-c1ccc(cc1)[N+]([O-])=O
NC(=O)c1cc(ccc1O)-c1cn2ccccc2n1
NC(=O)c1cc(ccc1O)-c1cn2ccncc2n1
NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccccn1)-c1ccc2OCCOc2c1
NC(=O)c1cccc(c1)-c1cn2cc(Cl)ccc2n1
NC1=NC(=O)C(S1)=Cc1ccc2ncccc2c1 |w:7.8,t:1|
NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(1.06,4.97,;1.05,3.73,;1.93,3.21,;2.12,4.34,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;2.34,1.32,;2.39,2.86,;3.74,3.59,;5.05,2.78,;5.01,1.24,;3.65,.51,;3.61,-.72,;3.79,5.12,;5.05,5.94,;4.63,7.43,;3.1,7.48,;2.12,8.67,;.58,8.39,;.06,6.95,;-1.15,6.73,;1.06,5.75,;2.58,6.04,)|
Nc1c(sc2nc(N)c(C#N)c(-c3ccccc3Br)c12)C(=O)c1cccc(Cl)c1 |(50.21,-49.5,;49.73,-50.97,;50.65,-52.22,;49.74,-53.48,;48.26,-53,;46.93,-53.77,;45.59,-53,;44.26,-53.77,;45.6,-51.45,;44.26,-50.67,;42.93,-49.9,;46.92,-50.68,;46.91,-49.15,;48.25,-48.38,;48.24,-46.84,;46.91,-46.07,;45.57,-46.85,;45.58,-48.39,;44.25,-49.17,;48.26,-51.45,;52.19,-52.22,;52.96,-50.89,;52.96,-53.56,;52.18,-54.89,;52.95,-56.22,;54.49,-56.22,;55.26,-54.88,;56.8,-54.87,;54.49,-53.55,)|
Nc1c(sc2nc(N)c(C#N)c(-c3ccccc3Cl)c12)C(=O)c1cccc(Cl)c1 |(27.03,-4.45,;26.56,-5.91,;27.47,-7.17,;26.56,-8.42,;25.08,-7.94,;23.75,-8.72,;22.42,-7.94,;21.08,-8.71,;22.42,-6.4,;21.08,-5.62,;19.75,-4.85,;23.75,-5.63,;23.74,-4.1,;25.07,-3.32,;25.07,-1.78,;23.73,-1.02,;22.4,-1.8,;22.41,-3.33,;21.08,-4.11,;25.08,-6.39,;29.01,-7.17,;29.78,-5.83,;29.78,-8.5,;29,-9.83,;29.77,-11.17,;31.32,-11.17,;32.08,-9.82,;33.62,-9.82,;31.31,-8.5,)|
Nc1c(sc2nc(N)c(C#N)c(-c3ccccc3Cl)c12)C(=O)c1cccc(c1)C#N |(27.74,-14.77,;27.26,-16.24,;28.17,-17.49,;27.26,-18.75,;25.79,-18.27,;24.45,-19.04,;23.12,-18.27,;21.78,-19.04,;23.12,-16.72,;21.78,-15.94,;20.45,-15.17,;24.45,-15.95,;24.44,-14.42,;25.77,-13.64,;25.77,-12.11,;24.43,-11.34,;23.1,-12.12,;23.11,-13.66,;21.78,-14.43,;25.78,-16.72,;29.71,-17.49,;30.48,-16.16,;30.48,-18.82,;29.71,-20.15,;30.48,-21.49,;32.02,-21.49,;32.79,-20.14,;32.01,-18.82,;34.32,-20.14,;35.86,-20.13,)|
Nc1c(sc2nc(N)c(C#N)c(-c3ccccc3I)c12)C(=O)c1ccc(Cl)cc1 |(23.63,-18.92,;23.15,-20.39,;24.07,-21.64,;23.15,-22.9,;21.68,-22.42,;20.35,-23.19,;19.01,-22.42,;17.67,-23.19,;19.02,-20.88,;17.69,-20.12,;16.35,-19.35,;20.34,-20.1,;20.33,-18.57,;21.67,-17.8,;21.66,-16.26,;20.33,-15.49,;18.99,-16.27,;19,-17.81,;17.67,-18.59,;21.68,-20.87,;25.61,-21.64,;26.37,-20.3,;26.38,-22.97,;25.61,-24.31,;26.39,-25.64,;27.93,-25.63,;28.71,-26.96,;28.69,-24.28,;27.92,-22.96,)|
Nc1c(sc2nc(N)c(C#N)c(-c3ccccc3I)c12)C(=O)c1cccc(Cl)c1 |(12,-38.21,;11.52,-39.68,;12.44,-40.93,;11.53,-42.18,;10.05,-41.71,;8.72,-42.48,;7.38,-41.71,;6.05,-42.47,;7.39,-40.16,;6.05,-39.38,;4.72,-38.61,;8.71,-39.39,;8.7,-37.86,;10.04,-37.08,;10.03,-35.55,;8.7,-34.78,;7.36,-35.56,;7.37,-37.1,;6.04,-37.87,;10.05,-40.15,;13.98,-40.93,;14.75,-39.6,;14.75,-42.26,;13.97,-43.59,;14.74,-44.93,;16.28,-44.93,;17.05,-43.58,;18.59,-43.58,;16.28,-42.26,)|
Nc1ccc(cc1Br)-c1cn2cc(Cl)ccc2n1
Nc1cccn2c1n[nH]c2=O
Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12
O=C(C1CCOCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:15|
O=C(N1CCCCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:15|
O=C(N1CCCCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4cccnn34)c3cccc(C1)c23 |t:15|
O=C(N1CCCCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4cnccn34)c3cccc(C1)c23 |t:15|
O=C(N1CCCCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ncccn34)c3cccc(C1)c23 |t:15|
O=C(N1CCCCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cncc4ccoc34)c3cccc(C1)c23 |t:15|
O=C(N1CCOCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3ccn4ncccc34)c3cccc(C1)c23 |t:15|
O=C(N1CCOCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:15|
O=C(N1CCOCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccncn34)c3cccc(C1)c23 |t:15|
O=C(N1CCOCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4cnccn34)c3cccc(C1)c23 |t:15|
O=C(N1CCOCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ncccn34)c3cccc(C1)c23 |t:15|
O=C(N1CCOCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cncc4ccoc34)c3cccc(C1)c23 |t:15|
O=C(NC[C@H]1CCC[C@@H](CNC(=O)N=c2[nH]c3ccccc3[nH]2)C1)N=c1[nH]c2ccccc2[nH]1 |r,wU:8.8,4.3,(15.85,-18.13,;15.08,-16.8,;13.54,-16.8,;12.77,-18.13,;11.23,-18.13,;10.46,-19.46,;8.92,-19.46,;8.15,-18.13,;8.92,-16.81,;8.15,-15.47,;6.61,-15.48,;5.84,-14.15,;6.6,-12.81,;4.3,-14.15,;3.52,-12.82,;1.98,-12.67,;1.66,-11.16,;.32,-10.38,;.32,-8.84,;1.65,-8.07,;2.99,-8.83,;2.99,-10.38,;4.14,-11.41,;10.46,-16.79,;15.85,-15.46,;17.39,-15.46,;18.3,-16.7,;19.77,-16.22,;21.09,-16.99,;22.42,-16.22,;22.42,-14.68,;21.09,-13.92,;19.77,-14.69,;18.3,-14.21,)|
O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1 |w:13.15,t:2|
O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)SC1=Cc1ccc2ncccc2c1 |w:16.19,t:2|
O=C1NC(=O)C(=C1c1ccn2ncccc12)c1cn2CCNCc3cccc1c23 |c:5|
O=C1NC(=O)C(=C1c1cn2CCNCc3cccc1c23)c1ccc2COCc2c1 |c:5|
O=C1NC(=O)C(=C1c1cn2CCNCc3cccc1c23)c1ccc2OCOc2c1 |c:5|
O=C1NC(=O)C(=C1c1cn2CCNCc3cccc1c23)c1cccc2CCOc12 |c:5|
O=C1NC(=O)C(=C1c1cn2CCNCc3cccc1c23)c1cccc2OCCc12 |c:5|
O=C1NC(=O)C(=C1c1cn2CCNCc3cccc1c23)c1cccc2OCOc12 |c:5|
O=C1NC(=O)C(=C1c1cn2CCNCc3cccc1c23)c1cccc2cc[nH]c12 |c:5|
O=C1NC(=O)C(=C1c1cn2CCNCc3cccc1c23)c1cccc2ccoc12 |c:5|
O=C1NC(=O)C(=C1c1cn2CCNCc3cccc1c23)c1cccc2ccsc12 |c:5|
O=C1NC(=O)C(=C1c1cn2CCNCc3cccc1c23)c1cccc2occc12 |c:5|
O=C1NC(=O)C(=C1c1cn2CCNCc3cccc1c23)c1cccc2sccc12 |c:5|
O=C1NC(=O)C(=C1c1cn2CCNCc3cccc1c23)c1cnc2ccccn12 |c:5|
O=C1NC(=O)C(=C1c1cn2CCNCc3cccc1c23)c1cnc2cccnn12 |c:5|
O=C1NC(=O)C(=C1c1cn2CCNCc3cccc1c23)c1cnc2ccncn12 |c:5|
O=C1NC(=O)C(=C1c1cn2CCNCc3cccc1c23)c1cnc2cnccn12 |c:5|
O=C1NC(=O)C(=C1c1cn2CCNCc3cccc1c23)c1cnc2ncccn12 |c:5|
O=C1NC(=O)C(=C1c1cn2CCNCc3cccc1c23)c1cncc2ccoc12 |c:5|
O=C1NC(=O)C(=C1c1coc2ccccc12)c1cn2CCNCc3cccc1c23 |c:5|
O=C1NC(Nc2ccccc2)=N\C1=C\c1ccc2OCOc2c1 |c:11|
OC(=O)C(=O)\C=C\c1cn(nc1-c1ccc(Br)cc1)-c1ccccc1
OC(=O)C(=O)\C=C\c1cn(nc1-c1ccccc1)-c1ccccc1
OC(=O)C(\Br)=C\c1ccc(Cl)cc1
OC(=O)C(\Br)=C\c1cn(nc1-c1ccc(Br)cc1)-c1ccccc1
OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:3.2,wD:10.12,(15.61,-25.66,;14.11,-26.02,;13.05,-24.9,;13.67,-27.49,;14.73,-28.62,;14.29,-30.09,;12.8,-30.45,;11.74,-29.34,;12.83,-28.23,;13.22,-29.72,;12.18,-27.86,;11.12,-26.75,;9.63,-27.1,;9.19,-28.58,;7.69,-28.94,;6.63,-27.82,;7.06,-26.35,;8.56,-25.99,;9,-24.51,;7.25,-30.41,;8.2,-31.63,;7.32,-32.91,;5.84,-32.47,;4.53,-33.27,;3.18,-32.54,;3.14,-31,;1.79,-30.27,;4.45,-30.19,;5.8,-30.93,)|
OC(=O)c1ccc(\C=N\Nc2ncnc3n(ncc23)-c2cccc3[nH]cnc23)cc1
OC(=O)c1ccc2ccc(nc2c1O)C(=O)NCc1ccc(O)cc1O
OC1=C(Br)C(OC1=O)c1ccc(Cl)cc1 |c:1|
OC1=C(Br)C(OC1=O)c1ccccc1 |c:1|
OC1=C(Br)C(OC1=O)c1cn(nc1-c1ccc(Br)cc1)-c1ccccc1 |c:1|
OC1=C(Br)C(OC1=O)c1cn(nc1-c1ccccc1)-c1ccccc1 |c:1|
OC1=C(I)C(OC1=O)c1ccc(Cl)cc1 |c:1|
OC1=C(I)C(OC1=O)c1ccccc1 |c:1|
OCCCn1ccc2c(cccc12)C1=C(C(=O)NC1=O)c1cn2CCNCc3cccc1c23 |t:15|
OP(O)(=O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.15,wD:6.5,(3.73,4.94,;3.72,3.71,;4.79,4.32,;4.78,3.08,;2.38,2.95,;1.05,3.73,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.02,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.83,-3.93,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.12,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
OP(O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:11.13,wD:4.3,(1.06,4.97,;1.05,3.73,;2.12,4.34,;1.93,3.21,;-.29,2.98,;-1.7,3.76,;-3.03,2.98,;-3.03,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;2.34,1.32,;2.39,2.86,;3.74,3.59,;5.05,2.78,;5.01,1.24,;3.65,.51,;3.61,-.72,;3.79,5.12,;5.05,5.94,;4.63,7.43,;3.1,7.48,;2.12,8.67,;.58,8.39,;.06,6.95,;-1.15,6.73,;1.06,5.75,;2.58,6.04,)|
O\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Cl)c(Cl)cc12
Oc1cc([nH]n1)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:6.6,wD:13.16,(7.34,-.85,;6.12,-.67,;5.04,-1.77,;3.68,-1.07,;3.89,.44,;5.4,.7,;2.26,-1.79,;2.13,-3.4,;.73,-4.07,;-.57,-3.2,;-.48,-1.66,;.83,-1.64,;.86,-3.36,;.93,-.96,;.98,.59,;-.32,1.41,;-.27,2.95,;-1.58,3.76,;-2.94,3.04,;-2.99,1.5,;-1.68,.69,;-1.73,-.55,;-1.52,5.3,;-2.72,6.2,;-2.21,7.66,;-.67,7.61,;.39,8.73,;1.9,8.35,;2.32,6.88,;3.52,6.58,;1.25,5.75,;-.25,6.14,)|
Oc1cc(no1)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.16,wD:6.6,(4.75,4.05,;3.53,4.21,;2.47,3.09,;1.1,3.76,;1.27,5.28,;2.79,5.56,;-.29,2.98,;-1.7,3.76,;-3.04,2.98,;-3.04,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.03,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.84,-3.94,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.13,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Oc1cc(on1)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wU:13.16,wD:6.6,(4.75,4.05,;3.53,4.21,;2.47,3.09,;1.1,3.76,;1.27,5.28,;2.79,5.56,;-.29,2.98,;-1.7,3.76,;-3.04,2.98,;-3.04,1.41,;-1.7,.63,;-.96,1.7,;-2.37,2.68,;-.33,1.41,;.98,.59,;.93,-.95,;-.42,-1.67,;-.48,-3.21,;.83,-4.03,;2.19,-3.3,;2.24,-1.76,;3.33,-1.18,;-1.84,-3.94,;-2.01,-5.43,;-3.53,-5.71,;-4.26,-4.36,;-5.76,-4.01,;-6.19,-2.51,;-5.13,-1.4,;-5.47,-.22,;-3.61,-1.77,;-3.19,-3.25,)|
Oc1ccc(cc1)-c1[nH]c2nccnc2c1CC1CC1
Oc1ccc(cc1)-c1cc2[nH]ccnc2n1
Oc1ccc(cc1)-c1cn2cc(Cl)ccc2n1
Oc1ccc2[nH]c3c(c2c1)c1ccc(O)cc1oc3=O
Oc1ccc2c3c4ccccc4[nH]c3c(=O)oc2c1
Oc1ccccc1-c1cc2[nH]ccnc2n1
[11CH3]Oc1ccc2c(NC(=O)Nc3cccc(c3)C(F)(F)F)ccnc2c1
[H][C@]1(C(C)O)C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wD:11.13,1.0,TLB:2:1:7.6:9.10,THB:12:11:7.6:9.10,(-.64,1.54,;.13,.87,;1.58,1.51,;1.76,2.72,;2.54,.74,;1.38,,;2.86,.48,;2.23,-.94,;,-.67,;-.29,-2.25,;1.15,-1.65,;-1.3,.28,;-2.82,.5,;-3.77,-.71,;-3.2,-2.14,;-4.15,-3.35,;-5.67,-3.13,;-6.25,-1.7,;-5.29,-.49,;-5.75,.65,;-3.58,-4.78,;-4.4,-6.03,;-3.42,-7.22,;-2,-6.66,;-.62,-7.36,;.67,-6.49,;.57,-4.96,;1.59,-4.27,;-.83,-4.26,;-2.1,-5.13,)|
[H][C@]1(C(O)CO)C2CCC(CC2)[C@@H]1Nc1nc(ncc1F)-c1c[nH]c2ncc(F)cc12 |r,wD:12.14,1.0,TLB:2:1:8.7:10.11,THB:13:12:8.7:10.11,(-.64,1.55,;.13,.87,;1.58,1.51,;2.6,.82,;1.69,3.04,;2.79,3.59,;1.39,,;2.86,.48,;2.23,-.94,;,-.67,;-.29,-2.25,;1.15,-1.65,;-1.3,.28,;-2.82,.5,;-3.77,-.71,;-3.2,-2.14,;-4.15,-3.35,;-5.68,-3.13,;-6.25,-1.7,;-5.3,-.49,;-5.76,.65,;-3.58,-4.78,;-4.4,-6.04,;-3.43,-7.23,;-2,-6.66,;-.62,-7.36,;.67,-6.49,;.57,-4.96,;1.59,-4.28,;-.83,-4.26,;-2.1,-5.13,)|
[O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
c1c(nc2ncc[nH]c12)-c1ccccc1