82 SMILES Strings for Scytalone dehydratase

Compound Name
SMILES String
C[C@H](COc1cc(F)ccc1Cl)NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1 |r,wU:15.15,18.20,wD:1.0,(41.6,-11.34,;41.61,-12.88,;42.95,-13.63,;44.28,-12.85,;45.62,-13.6,;45.63,-15.14,;46.97,-15.89,;46.99,-17.43,;48.3,-15.11,;48.28,-13.56,;46.94,-12.81,;46.91,-11.27,;40.29,-13.66,;38.95,-12.9,;38.93,-11.36,;37.62,-13.68,;37.61,-15.22,;36.53,-14.78,;35.44,-13.7,;34.1,-14.46,;34.34,-12.6,;36.53,-12.6,)|
C[C@@H](NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1)c1ccc(Br)cc1 |r,wU:5.4,8.9,wD:1.0,(24.86,-34.05,;24.87,-35.59,;23.55,-36.37,;22.21,-35.62,;22.19,-34.08,;20.88,-36.4,;20.87,-37.93,;19.8,-37.5,;18.7,-36.41,;17.36,-37.17,;17.6,-35.31,;19.79,-35.32,;26.22,-36.34,;26.22,-37.88,;27.56,-38.64,;28.89,-37.85,;30.23,-38.61,;28.87,-36.31,;27.53,-35.56,)|
C[C@@H](NC(=O)[C@@]1(C[C@@](C)(Cl)C1)C(F)(F)F)c1ccc(Cl)cc1 |r,wU:7.8,wD:1.0,5.4,(29.18,-22.69,;29.2,-24.23,;27.87,-25.01,;26.53,-24.26,;26.51,-22.72,;25.2,-25.04,;24.09,-26.11,;23.02,-25,;21.92,-26.08,;21.68,-24.22,;24.14,-23.93,;25.97,-26.37,;25.21,-27.71,;26.74,-27.7,;27.44,-26.76,;30.54,-24.99,;31.85,-24.2,;33.19,-24.95,;33.21,-26.5,;34.56,-27.25,;31.89,-27.28,;30.55,-26.52,)|
CC[C@]1(O)C[C@](C)(C1)C(=O)N[C@H](C)c1ccc(Br)cc1 |r,wU:5.8,2.2,wD:11.12,(36.99,-50.83,;38.3,-51.64,;39.65,-50.87,;38.55,-49.78,;40.73,-49.78,;41.83,-50.86,;41.81,-52.4,;40.74,-51.96,;43.15,-50.08,;43.13,-48.54,;44.49,-50.84,;45.82,-50.05,;45.8,-48.51,;47.16,-50.81,;47.17,-52.35,;48.51,-53.1,;49.83,-52.32,;51.18,-53.07,;49.81,-50.77,;48.47,-50.02,)|
CC(C)C(C)(NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)C#N |r|
C[C@@H](NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1)c1cccc2ccccc12 |r,wU:5.4,8.9,wD:1.0,(25.24,-2.35,;25.25,-3.89,;23.93,-4.68,;22.59,-3.92,;22.57,-2.38,;21.26,-4.7,;21.25,-6.24,;20.18,-5.8,;19.08,-4.71,;17.74,-5.48,;17.98,-3.62,;20.17,-3.62,;26.6,-4.65,;26.6,-6.19,;27.94,-6.94,;29.27,-6.16,;29.25,-4.61,;30.57,-3.83,;30.54,-2.29,;29.19,-1.54,;27.88,-2.33,;27.91,-3.86,)|
C[C@@H](NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1)c1ccc(Cl)cc1Cl |r,wU:5.4,8.9,wD:1.0,(10.61,-1.98,;10.62,-3.52,;9.3,-4.3,;7.96,-3.55,;7.94,-2.01,;6.63,-4.33,;6.62,-5.86,;5.55,-5.43,;4.45,-4.34,;3.11,-5.1,;3.35,-3.24,;5.54,-3.25,;11.97,-4.27,;11.97,-5.81,;13.31,-6.57,;14.64,-5.78,;15.98,-6.54,;14.62,-4.24,;13.28,-3.49,;13.25,-1.95,)|
C[C@@H](NC(=O)[C@@]1(C)C[C@@](C)(O)C1)c1ccc(Br)cc1 |r,wU:5.4,8.9,wD:1.0,(40.13,-40.58,;40.15,-42.12,;38.82,-42.91,;37.48,-42.15,;37.47,-40.61,;36.16,-42.93,;36.14,-44.47,;35.07,-44.03,;33.98,-42.94,;32.88,-41.85,;32.64,-43.71,;35.06,-41.85,;41.49,-42.88,;41.5,-44.41,;42.84,-45.17,;44.17,-44.39,;45.51,-45.14,;44.15,-42.84,;42.8,-42.09,)|
CC[C@@]1(C[C@@](C)(Cl)C1)C(=O)N[C@H](C)c1ccc(Br)cc1 |r,wU:2.8,4.5,wD:11.12,(22.61,-45.48,;21.28,-44.7,;21.3,-43.16,;20.21,-44.26,;19.11,-43.18,;17.77,-43.94,;18.01,-42.08,;20.2,-42.08,;22.62,-42.38,;22.6,-40.84,;23.96,-43.14,;25.29,-42.36,;25.27,-40.82,;26.63,-43.11,;26.64,-44.65,;27.98,-45.4,;29.3,-44.62,;30.65,-45.37,;29.28,-43.07,;27.94,-42.32,)|
C[C@@H](NC(=O)[C@]1(C)C[C@@](Cl)(CCl)C1)c1ccc(Br)cc1 |r,wU:8.9,wD:5.4,1.0,(9.94,-41.23,;9.96,-42.77,;8.63,-43.55,;7.29,-42.8,;7.27,-41.26,;5.97,-43.58,;5.95,-45.11,;4.88,-44.67,;3.78,-43.59,;2.68,-42.49,;2.44,-44.35,;1.11,-43.57,;4.87,-42.5,;11.3,-43.52,;11.31,-45.06,;12.65,-45.82,;13.97,-45.03,;15.32,-45.79,;13.95,-43.48,;12.61,-42.74,)|
C[C@@H](NC(=O)C1(Cl)CC(C)(Cl)C1)c1ccc(Br)cc1 |r,wD:1.0,(8.76,-34.34,;8.77,-35.88,;7.45,-36.66,;6.11,-35.9,;6.09,-34.36,;4.78,-36.68,;4.77,-38.22,;3.69,-37.78,;2.6,-36.7,;1.26,-37.46,;1.5,-35.6,;3.69,-35.6,;10.12,-36.63,;10.12,-38.17,;11.46,-38.93,;12.79,-38.14,;14.13,-38.9,;12.77,-36.59,;11.43,-35.84,)|
C[C@@H](NC(=O)C1(C)CC(F)(F)C1)c1ccc(Br)cc1 |r|
C[C@H](COc1ccccc1F)NC(=O)[C@@]1(C[C@@](C)(Cl)C1)C(F)(F)F |r,wU:16.18,wD:14.14,1.0,(25.38,-23.54,;25.39,-25.08,;26.73,-25.83,;28.05,-25.06,;29.39,-25.81,;29.4,-27.35,;30.74,-28.11,;32.07,-27.32,;32.05,-25.77,;30.7,-25.03,;30.68,-23.48,;24.06,-25.86,;22.71,-25.11,;22.7,-23.56,;21.38,-25.89,;20.27,-26.95,;19.21,-25.84,;18.1,-26.92,;17.87,-25.07,;20.32,-24.78,;22.17,-27.21,;22.95,-28.54,;23.71,-27.19,;21.41,-28.55,)|
C[C@@H](NC(=O)[C@@]1(C[C@@](C)(Cl)C1)C(F)(F)F)c1ccc(Br)cc1 |r,wU:7.8,wD:5.4,1.0,(24.57,-11.74,;24.59,-13.28,;23.26,-14.06,;21.92,-13.31,;21.9,-11.77,;20.59,-14.09,;19.48,-15.16,;18.41,-14.05,;17.31,-15.13,;17.07,-13.27,;19.53,-12.98,;21.68,-15.17,;21.28,-16.66,;23.16,-14.77,;22.77,-16.26,;25.93,-14.04,;25.93,-15.57,;27.28,-16.33,;28.6,-15.54,;29.95,-16.3,;28.58,-14,;27.24,-13.25,)|
C[C@@H](NC(=O)[C@]1(C[C@@](C)(Cl)C1)C(F)(F)F)c1ccc(Br)cc1 |wU:5.4,wD:7.7,1.0,(6.11,-1.45,;6.11,-2.99,;4.79,-3.76,;3.47,-2.99,;3.47,-1.45,;1.92,-2.99,;.83,-4.07,;-.25,-2.98,;-1.03,-1.65,;-1.34,-4.05,;.84,-1.9,;2.32,-4.47,;2.71,-5.97,;1.28,-5.9,;3.92,-5.2,;7.45,-3.76,;7.45,-5.3,;8.79,-6.07,;10.12,-5.3,;11.45,-6.07,;10.12,-3.76,;8.79,-2.99,)|
C[C@@H](NC(=O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl |r|
C[C@H](COc1cc(F)ccc1F)NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1 |r,wU:15.15,18.20,wD:1.0,(25.12,-11.31,;25.14,-12.85,;26.48,-13.61,;27.81,-12.82,;29.15,-13.58,;29.16,-15.12,;30.5,-15.87,;30.51,-17.41,;31.82,-15.09,;31.8,-13.54,;30.46,-12.79,;30.44,-11.25,;23.81,-13.64,;22.47,-12.88,;22.45,-11.34,;21.15,-13.66,;21.13,-15.2,;20.06,-14.76,;18.97,-13.68,;17.63,-14.44,;17.87,-12.58,;20.05,-12.58,)|
C[C@@H](NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1)c1ccc2ccccc2c1 |r,wU:5.4,8.9,wD:1.0,(40.37,-2.17,;40.39,-3.71,;39.06,-4.5,;37.72,-3.74,;37.71,-2.2,;36.4,-4.52,;36.39,-6.06,;35.31,-5.62,;34.22,-4.54,;32.88,-5.3,;33.12,-3.44,;35.3,-3.44,;41.73,-4.47,;41.74,-6.01,;43.08,-6.76,;44.41,-5.98,;45.75,-6.73,;47.08,-5.93,;47.05,-4.38,;45.7,-3.64,;44.38,-4.43,;43.04,-3.68,)|
C[C@@H](NC(=O)[C@]1(C)C[C@](O)(C1)C#C)c1ccc(Br)cc1 |r,wU:5.4,8.8,wD:1.0,(29.6,-48.09,;29.62,-49.63,;28.29,-50.42,;26.95,-49.66,;26.93,-48.12,;25.63,-50.44,;25.61,-51.98,;24.53,-49.36,;23.44,-50.45,;22.34,-49.36,;24.54,-51.54,;22.1,-51.22,;20.78,-51.99,;30.96,-50.39,;30.97,-51.93,;32.31,-52.68,;33.63,-51.9,;34.98,-52.65,;33.61,-50.35,;32.27,-49.6,)|
C[C@@H](NC(=O)C1CCC1)c1ccc(Br)cc1 |r|
COc1cc(Br)ccc1C(C)NC(=O)[C@@]1(C)C[C@@](C)(Cl)C1 |r,wU:14.14,17.19,(13.59,-9.79,;12.27,-10.58,;12.29,-12.12,;13.63,-12.87,;13.65,-14.42,;15,-15.17,;12.33,-15.2,;10.99,-14.45,;10.98,-12.91,;9.64,-12.15,;9.62,-10.61,;8.31,-12.94,;6.97,-12.18,;6.95,-10.64,;5.65,-12.96,;5.63,-14.5,;4.56,-14.06,;3.46,-12.97,;2.12,-13.74,;2.36,-11.88,;4.55,-11.88,)|
C[C@@H](NC(=O)[C@]1(C)C[C@@](C)(O)C1)c1ccc(Br)cc1 |r,wU:8.9,wD:5.4,1.0,(11.75,-47.57,;11.77,-49.11,;10.44,-49.9,;9.1,-49.14,;9.08,-47.6,;7.78,-49.92,;7.76,-51.46,;6.69,-51.02,;5.6,-49.94,;4.25,-50.7,;4.5,-48.84,;6.68,-48.84,;13.11,-49.87,;13.12,-51.41,;14.46,-52.16,;15.78,-51.38,;17.13,-52.13,;15.76,-49.83,;14.42,-49.08,)|
C[C@@H](NC(=O)[C@@]1(C)C[C@@](Cl)(CCl)C1)c1ccc(Br)cc1 |r,wU:5.4,8.9,wD:1.0,(40.03,-33.88,;40.05,-35.42,;38.72,-36.2,;37.38,-35.45,;37.37,-33.91,;36.06,-36.23,;36.04,-37.76,;34.97,-37.32,;33.88,-36.24,;32.54,-37,;32.78,-35.14,;33.17,-33.65,;34.96,-35.15,;41.39,-36.17,;41.4,-37.71,;42.74,-38.47,;44.07,-37.68,;45.41,-38.44,;44.05,-36.13,;42.7,-35.39,)|
C[C@@H](NC(=O)[C@@]1(C[C@@](C)(Cl)C1)C(F)(F)F)c1ccc(Cl)cc1Cl |r,wU:7.8,wD:5.4,1.0,(9.6,-20.54,;9.61,-22.08,;8.29,-22.87,;6.95,-22.11,;6.93,-20.57,;5.62,-22.9,;4.51,-23.96,;3.44,-22.85,;2.34,-23.93,;2.1,-22.07,;4.55,-21.79,;6.7,-23.98,;6.31,-25.47,;8.19,-23.58,;7.79,-25.07,;10.95,-22.84,;10.96,-24.38,;12.3,-25.13,;13.63,-24.35,;14.97,-25.1,;13.61,-22.8,;12.27,-22.05,;12.24,-20.51,)|
CCC1(C(C)C1(Cl)Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1
C[C@@H](NC(=O)[C@H]1C[C@@](C)(Cl)C1)c1ccc(Br)cc1 |r,wU:5.4,7.8,wD:1.0,(7.79,-27.66,;7.81,-29.2,;6.48,-29.98,;5.14,-29.23,;5.12,-27.69,;3.82,-30.01,;2.73,-31.11,;1.64,-30.02,;.3,-30.78,;.54,-28.92,;2.72,-28.93,;9.15,-29.96,;9.16,-31.49,;10.5,-32.25,;11.82,-31.46,;13.17,-32.22,;11.8,-29.92,;10.46,-29.17,)|
C[C@@H](NC(=O)C1(Cl)CC(Cl)(Cl)C1)c1ccc(Br)cc1 |r|
C[C@H](COc1ccccc1)NC(=O)[C@@H](C#N)C(C)(C)C
CC[C@@]1(C(C)C1(Cl)Cl)C(=O)N[C@H](C)COc1cc(F)ccc1F
C[C@H](COc1cccc(F)c1)NC(=O)[C@@H](C#N)C(C)(C)C
CC[C@@]1(C(C)C1(Cl)Cl)C(=O)NCCCc1ccccc1
CC[C@@]1(C(C)C1(Cl)Cl)C(=O)N[C@H](C)COc1ccc(F)cc1
CC[C@@]1(C(C)C1(Cl)Cl)C(=O)N[C@H](C)COc1ccccc1
CC[C@@]1(C(C)C1(Cl)Cl)C(=O)NCCOc1ccccc1
CC[C@@]1(C(C)C1(Cl)Cl)C(=O)NC(C)COc1ccccc1
CC[C@@]1(C(C)C1(Cl)Cl)C(=O)N[C@H](C)COc1ccccc1F
C[C@H](COc1ccccc1)NC(=O)[C@H](C#N)C(C)(C)C
CC(COc1cccc(F)c1)NC(=O)[C@@H](C#N)C(C)(C)C
C[C@@H](COc1cc(F)ccc1F)NC(=O)[C@H](C#N)C(C)(C)C
C[C@H](COc1cc(F)ccc1F)NC(=O)[C@@H](C#N)C(C)(C)C
CC[C@@]1(C(C)C1(Cl)Cl)C(=O)NC(C)CCc1ccccc1
C[C@H](COc1cc(F)ccc1F)NC(=O)C(C#N)C(C)(C)C
C[C@H](c1ccc(cc1)Br)NC(=O)c2cc(ccc2O)F
CC(COc1ccccc1F)NC(=O)C(C#N)C(C)(C)C
C[C@H](COc1ccccc1)NC(=O)c1cc(F)ccc1O
CC[C@@]1(C(C)C1(Cl)Cl)C(=O)N[C@H](C)COc1cccc(F)c1
C[C@H](COc1cc(F)ccc1F)NC(=O)[C@H](C#N)C(C)(C)C
CC[C@@]1(C(C)C1(Cl)Cl)C(=O)N[C@H](C)COc1cccc(F)c1F
CC(C)(C)C(C#N)C(=O)NCCCc1ccccc1
C[C@@H](COc1cc(F)ccc1F)NC(=O)[C@@H](C#N)C(C)(C)C
C[C@H](COc1ccccc1F)NC(=O)[C@@H](C#N)C(C)(C)C
C[C@H](COc1ccc(F)cc1)NC(=O)C(C#N)C(C)(C)C
CC(COc1ccccc1)NC(=O)C(C#N)C(C)(C)C
CC[C@@]1(C(C)C1(Cl)Cl)C(=O)N[C@@H](C)COc1cc(F)ccc1F
CC(CCc1ccccc1)NC(=O)C(C#N)C(C)(C)C
C[C@H](COc1cccc(F)c1F)NC(=O)[C@@H](C#N)C(C)(C)C
CC(C)C(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1C#N)c1ccccc1
C[C@@H](NC(=O)C(C#N)C1CC1)[C@@H](Oc1cc(F)ccc1F)c1ccccc1
CCC(C#N)C(=O)N[C@H](C)COc1cc(F)ccc1F
CC(C)C(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1F)c1ccccc1
CCC(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1C#N)c1ccccc1
CCC(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1
C[C@@H](C(c1ccccc1)c2ccccc2)Nc3c4cc(c(cc4ncn3)F)F
C[C@H](COc1cc(F)ccc1F)NC(=O)C(C#N)C1CC1
CCC(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1F)c1ccccc1
CC(C)C(C#N)C(=O)N[C@H](C)[C@@H](Oc1ccccc1C#N)c1ccccc1
C[C@@H](NC(=O)C(C#N)C(C)(C)C)[C@@H](Oc1ccccc1C#N)c1ccccc1
CC(C)C(C#N)C(=O)N[C@H](C)COc1cc(F)ccc1F
c1ccc(cc1)C(CCNc2c3ccccc3nnc2C#N)c4ccccc4
CCC(C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(Br)ccc1C#N)c1ccccc1
CCC(C#N)C(=O)N[C@H](C)[C@@H](Oc1ccccc1C#N)c1ccccc1
C[C@@H](NC(=O)C1(CC(C)(Cl)C1)C(F)(F)F)c1ccc(Br)cc1 |wD:1.0,(6.11,-1.45,;6.11,-2.99,;4.79,-3.76,;3.47,-2.99,;3.47,-1.45,;1.92,-2.99,;.84,-1.9,;-.25,-2.98,;-1.03,-1.65,;-1.34,-4.05,;.83,-4.07,;2.32,-4.47,;2.71,-5.97,;1.28,-5.9,;3.92,-5.2,;7.45,-3.76,;7.45,-5.3,;8.79,-6.07,;10.12,-5.3,;11.45,-6.07,;10.12,-3.76,;8.79,-2.99,)|
C[C@H](COc1ccccc1F)NC(=O)C1(CC(C)(Cl)C1)C(F)(F)F |wD:1.0,(-.05,-3.06,;-.05,-4.6,;1.28,-5.36,;2.61,-4.59,;3.95,-5.36,;3.95,-6.9,;5.27,-7.65,;6.61,-6.88,;6.59,-5.34,;5.26,-4.57,;5.24,-3.03,;-1.38,-5.37,;-2.72,-4.6,;-2.72,-3.06,;-4.26,-4.59,;-5.35,-5.66,;-6.44,-4.57,;-7.53,-5.66,;-7.21,-3.24,;-5.35,-3.5,;-3.87,-6.07,;-4.9,-7.49,;-2.27,-6.78,;-3.47,-7.55,)|
CC(NC(=O)C1(CC(C)(Cl)C1)C(F)(F)F)c1ccc(Oc2ccccc2)cc1 |(14.95,-14.15,;14.95,-15.69,;13.61,-16.46,;12.29,-15.69,;12.29,-14.15,;10.75,-15.67,;9.66,-14.58,;8.57,-15.66,;7.48,-16.75,;7.8,-14.32,;9.66,-16.75,;11.13,-17.16,;11.53,-18.64,;10.11,-18.59,;12.75,-17.88,;16.28,-16.44,;17.61,-15.67,;18.94,-16.44,;18.94,-18,;20.28,-18.77,;21.6,-18,;21.6,-16.46,;22.94,-15.7,;24.27,-16.47,;24.27,-18.01,;22.94,-18.78,;17.61,-18.77,;16.28,-18,)|
CC(CCc1ccccc1)NC(=O)C1(CC(C)(Cl)C1)C(F)(F)F |(-.05,-3.06,;-.05,-4.6,;1.28,-5.36,;2.61,-4.59,;3.95,-5.36,;5.26,-4.57,;6.59,-5.34,;6.61,-6.88,;5.27,-7.65,;3.95,-6.9,;-1.38,-5.37,;-2.72,-4.6,;-2.72,-3.06,;-4.26,-4.59,;-5.35,-5.66,;-6.44,-4.57,;-7.53,-5.66,;-7.21,-3.24,;-5.35,-3.5,;-3.87,-6.07,;-4.9,-7.49,;-2.27,-6.78,;-3.47,-7.55,)|
CC(C)NC(=O)c1cc(F)ccc1O
CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1
Fc1ccc(F)c(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccccc3)cc2)c1 |w:22.22|
C(CNc1ccnc2ccccc12)Cc1ccccc1
Oc1ccccc1C(=O)NCCCc1ccccc1
C(CNc1nccc2ccccc12)Cc1ccccc1
C(CNc1ncnc2ccccc12)Cc1ccccc1