Compound Name

SMILES String

N[C@H](CCC(O)=O)C(O)=O

N[C@H](C[C@H](Cc1ccc2ccccc2c1)C(O)=O)C(O)=O

CCCCSc1nc(N)c2ncn(Cc3cccc(c3)[N+]([O-])=O)c2n1

CCCCOc1nc(N)c2[nH]c(=O)n(Cc3c(F)cccc3F)c2n1

CCCCSc1nc(N)c2nnn(Cc3c(F)cccc3F)c2n1

CCCCSc1nc2n(Cc3c(F)ccc(C)c3F)cnc2c(=O)[nH]1

CCCCSc1ncc2ncn(Cc3c(F)ccc(Cl)c3F)c2n1

CCCCOc1nc(c2c(n1)n(cn2)Cc3c(cccc3F)F)NCCN4CCOCC4

CCCCOc1nc(NCc2cccnc2)c2ncn(Cc3c(F)ccc(Cl)c3F)c2n1

CCCCOc1nc(NCc2ccccc2)c2ncn(Cc3c(F)ccc(C)c3F)c2n1

CCCCOc1nc(NC)c2ncn(Cc3c(F)cccc3F)c2n1

CC(NC(C)=O)Oc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1

CCCCNc1nc(N)c2ncn(Cc3c(F)cccc3F)c2n1

CCC(Oc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1)C(F)(F)C(F)(F)F

CCCCOc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1

CCCCSc1nc(N)c2ncn(Cc3c(F)ccc(C)c3F)c2n1

CCCCSc1nc(N)c2ncn(Cc3c(F)ccc(Cl)c3F)c2n1

CCCCSc1nc(N)c2ncn(Cc3c(F)cccc3F)c2n1

CCCCSc1nc(N)c2ncn(Cc3cc(ccc3OC)[N+]([O-])=O)c2n1

Cc1oc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)(=O)=O |(-3.85,-28.84,;-2.31,-28.84,;-1.41,-27.59,;.05,-28.06,;.05,-29.6,;-1.41,-30.08,;-1.88,-31.55,;-.97,-32.8,;.57,-32.8,;1.34,-34.14,;.57,-35.47,;1.34,-36.8,;2.88,-36.8,;3.65,-35.46,;5.18,-35.45,;5.94,-34.12,;5.16,-32.79,;5.92,-31.45,;3.63,-32.8,;2.88,-34.13,;-1.88,-34.06,;-3.36,-33.58,;-4.7,-34.34,;-4.7,-35.89,;-6.04,-36.65,;-7.58,-36.66,;-6.81,-37.99,;-6.04,-33.57,;-7.37,-34.34,;-6.04,-32.02,;-7.37,-31.26,;-4.7,-31.25,;-4.7,-29.7,;-3.36,-32.02,;1.29,-27.15,;2.62,-26.37,;.45,-25.87,;2.14,-28.44,)|

Cn1c(=O)n(CC2CC2)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3oc(cc3Cl)S(C)(=O)=O)c2c1=O |(15.9,-13.52,;17.24,-14.28,;17.24,-15.83,;15.9,-16.6,;18.57,-16.6,;18.57,-18.15,;17.23,-18.91,;15.7,-18.92,;16.46,-20.25,;19.92,-15.84,;21.39,-16.31,;22.3,-15.06,;23.85,-15.06,;24.62,-16.39,;23.84,-17.73,;24.61,-19.06,;26.16,-19.06,;26.92,-17.71,;28.46,-17.71,;29.22,-16.38,;28.44,-15.05,;29.2,-13.71,;26.91,-15.06,;26.15,-16.39,;21.39,-13.8,;21.86,-12.34,;23.33,-11.86,;23.32,-10.32,;21.86,-9.85,;20.96,-11.1,;19.42,-11.1,;24.57,-9.41,;25.89,-8.63,;23.72,-8.12,;25.42,-10.7,;19.92,-14.28,;18.57,-13.5,;18.57,-11.96,)|

Cn1c(=O)n(CC2CC2)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3ccc(o3)S(C)(=O)=O)c2c1=O

CC(C)CN1c2c(c(n(n2)Cc3cccc4c3cccc4)c5ccncc5)C(=O)N(C1=O)C

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)C#N |(17.56,4.29,;19.1,4.29,;20,5.54,;21.47,5.06,;21.47,3.52,;20,3.04,;19.53,1.58,;20.45,.33,;21.99,.33,;22.76,-1.01,;21.98,-2.34,;22.75,-3.67,;24.29,-3.67,;25.06,-2.32,;26.59,-2.32,;27.35,-.99,;26.57,.34,;27.33,1.68,;25.05,.33,;24.29,-1,;19.53,-.93,;18.06,-.45,;16.72,-1.22,;16.71,-2.76,;15.38,-3.52,;13.84,-3.53,;14.61,-4.86,;15.38,-.45,;14.05,-1.22,;15.38,1.1,;14.05,1.87,;16.72,1.88,;16.71,3.42,;18.06,1.1,;22.71,5.96,;23.96,6.86,)|

Cn1cc(cc1-c1n(Cc2cn(C)c3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)(=O)=O |(-3.41,-16.12,;-1.87,-16.12,;-.98,-14.87,;.49,-15.34,;.49,-16.88,;-.97,-17.36,;-1.44,-18.82,;-.53,-20.08,;1.01,-20.08,;1.78,-21.41,;1.16,-22.81,;2.3,-23.84,;2.14,-25.38,;3.63,-23.07,;5.09,-23.55,;6.23,-22.52,;5.91,-21.01,;7.05,-19.98,;4.45,-20.54,;3.31,-21.57,;-1.44,-21.33,;-2.92,-20.85,;-4.26,-21.62,;-4.26,-23.16,;-5.6,-23.93,;-7.14,-23.93,;-6.37,-25.27,;-5.6,-20.85,;-6.93,-21.62,;-5.6,-19.3,;-6.93,-18.54,;-4.26,-18.52,;-4.26,-16.98,;-2.92,-19.3,;1.73,-14.44,;2.97,-13.53,;.88,-13.15,;2.58,-15.72,)|

Cn1cc(cc1-c1n(Cc2c[nH]c3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)(=O)=O |(19.34,2.59,;20.88,2.59,;21.78,3.84,;23.24,3.37,;23.25,1.83,;21.78,1.35,;21.31,-.11,;22.22,-1.37,;23.76,-1.37,;24.53,-2.7,;23.91,-4.1,;25.06,-5.13,;26.39,-4.36,;27.85,-4.84,;28.99,-3.81,;28.66,-2.3,;29.81,-1.27,;27.21,-1.83,;26.07,-2.86,;21.31,-2.62,;19.84,-2.14,;18.5,-2.91,;18.49,-4.45,;17.16,-5.22,;15.62,-5.22,;16.39,-6.55,;17.16,-2.14,;15.83,-2.91,;17.16,-.59,;15.83,.18,;18.5,.19,;18.49,1.73,;19.84,-.59,;24.49,4.28,;25.73,5.19,;23.64,5.56,;25.34,2.99,)|

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)(=O)=O |(-3.7,2.05,;-2.16,2.05,;-1.26,3.29,;.2,2.82,;.21,1.29,;-1.26,.8,;-1.73,-.66,;-.82,-1.91,;.72,-1.91,;1.5,-3.25,;.72,-4.58,;1.49,-5.91,;3.04,-5.92,;3.8,-4.57,;5.33,-4.56,;6.1,-3.23,;5.31,-1.9,;6.07,-.56,;3.79,-1.92,;3.03,-3.24,;-1.73,-3.17,;-3.2,-2.69,;-4.55,-3.46,;-4.55,-5,;-5.89,-5.77,;-7.42,-5.77,;-6.66,-7.11,;-5.88,-2.69,;-7.22,-3.46,;-5.88,-1.14,;-7.22,-.37,;-4.55,-.36,;-4.55,1.18,;-3.2,-1.14,;1.45,3.73,;2.69,4.64,;.6,5.02,;2.3,2.45,)|

Cn1cc(cc1-c1n(Cc2c[nH]c3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)=O |(20.02,-45.88,;21.56,-45.88,;22.46,-44.63,;23.92,-45.1,;23.92,-46.64,;22.46,-47.12,;21.99,-48.58,;22.9,-49.83,;24.44,-49.83,;25.21,-51.17,;24.59,-52.57,;25.74,-53.6,;27.06,-52.83,;28.52,-53.3,;29.67,-52.28,;29.34,-50.77,;30.48,-49.74,;27.88,-50.3,;26.75,-51.33,;21.99,-51.09,;20.51,-50.61,;19.17,-51.38,;19.17,-52.92,;17.83,-53.68,;16.3,-53.69,;17.07,-55.02,;17.84,-50.61,;16.51,-51.38,;17.84,-49.06,;16.5,-48.29,;19.17,-48.28,;19.17,-46.74,;20.51,-49.06,;25.16,-44.19,;25.15,-42.65,;26.57,-44.81,)|

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)=O |(-3.28,-44.41,;-1.74,-44.41,;-.84,-43.17,;.62,-43.64,;.63,-45.17,;-.84,-45.66,;-1.31,-47.12,;-.4,-48.37,;1.14,-48.37,;1.92,-49.71,;1.14,-51.04,;1.91,-52.37,;3.46,-52.37,;4.22,-51.03,;5.75,-51.02,;6.52,-49.69,;5.73,-48.36,;6.49,-47.02,;4.21,-48.38,;3.45,-49.7,;-1.31,-49.63,;-2.78,-49.15,;-4.13,-49.92,;-4.13,-51.46,;-5.47,-52.23,;-7,-52.23,;-6.24,-53.57,;-5.46,-49.15,;-6.8,-49.92,;-5.46,-47.6,;-6.8,-46.83,;-4.13,-46.82,;-4.13,-45.28,;-2.78,-47.6,;1.87,-42.73,;1.86,-41.18,;3.28,-43.35,)|

Cn1cc(nc1-c1n(Cc2c[nH]c3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)(=O)=O |(18.81,-30.49,;20.35,-30.49,;21.25,-29.25,;22.71,-29.72,;22.71,-31.25,;21.25,-31.74,;20.78,-33.2,;21.69,-34.45,;23.23,-34.45,;24,-35.79,;23.38,-37.19,;24.52,-38.22,;25.85,-37.45,;27.31,-37.92,;28.45,-36.9,;28.13,-35.39,;29.27,-34.36,;26.67,-34.92,;25.54,-35.94,;20.78,-35.71,;19.3,-35.23,;17.96,-36,;17.96,-37.54,;16.62,-38.3,;15.08,-38.31,;15.85,-39.64,;16.63,-35.23,;15.29,-36,;16.63,-33.68,;15.29,-32.91,;17.96,-32.9,;17.96,-31.36,;19.3,-33.68,;23.95,-28.81,;25.19,-27.9,;23.1,-27.52,;24.8,-30.1,)|

Cn1cc(nc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)(=O)=O |(-3.71,-29.79,;-2.17,-29.79,;-1.27,-28.54,;.2,-29.01,;.2,-30.55,;-1.27,-31.03,;-1.74,-32.49,;-.82,-33.75,;.72,-33.75,;1.49,-35.08,;.72,-36.41,;1.48,-37.75,;3.03,-37.75,;3.79,-36.4,;5.33,-36.4,;6.09,-35.07,;5.31,-33.74,;6.07,-32.4,;3.78,-33.75,;3.02,-35.08,;-1.74,-35,;-3.21,-34.52,;-4.56,-35.29,;-4.56,-36.83,;-5.9,-37.6,;-7.43,-37.61,;-6.66,-38.94,;-5.89,-34.52,;-7.23,-35.29,;-5.89,-32.97,;-7.23,-32.21,;-4.56,-32.19,;-4.56,-30.65,;-3.21,-32.97,;1.44,-28.1,;2.68,-27.19,;.59,-26.81,;2.29,-29.39,)|

CONS(=O)(=O)c1cc(-c2n(Cc3ccnc4ccc(Cl)cc34)nc3n(CC4CC4)c(=O)n(C)c(=O)c23)n(C)c1 |(24.98,-9.2,;26.32,-9.96,;26.33,-11.5,;25,-12.28,;24.16,-10.99,;25.85,-13.57,;23.76,-13.19,;23.76,-14.73,;22.3,-15.21,;21.83,-16.67,;22.74,-17.93,;24.28,-17.93,;25.05,-19.26,;24.28,-20.59,;25.05,-21.93,;26.59,-21.93,;27.36,-20.58,;28.89,-20.58,;29.65,-19.24,;28.87,-17.92,;29.63,-16.58,;27.34,-17.93,;26.59,-19.26,;21.83,-19.18,;20.35,-18.7,;19.01,-19.47,;19.01,-21.01,;17.67,-21.78,;16.13,-21.78,;16.9,-23.12,;17.67,-18.7,;16.34,-19.47,;17.67,-17.15,;16.34,-16.38,;19.01,-16.37,;19.01,-14.83,;20.35,-17.15,;21.4,-13.96,;19.86,-13.97,;22.3,-12.72,)|

CONS(=O)(=O)c1cc(-c2n(Cc3c[nH]c4ccc(Cl)cc34)nc3n(CC4CC4)c(=O)n(C)c(=O)c23)n(C)c1 |(3.98,-13.58,;3.97,-12.04,;2.63,-11.28,;1.3,-12.06,;.46,-10.78,;2.15,-13.35,;.06,-12.97,;.06,-14.51,;-1.4,-14.99,;-1.87,-16.45,;-.96,-17.71,;.58,-17.71,;1.35,-19.04,;.73,-20.44,;1.87,-21.47,;3.2,-20.7,;4.66,-21.18,;5.8,-20.15,;5.48,-18.64,;6.62,-17.61,;4.02,-18.17,;2.89,-19.2,;-1.87,-18.96,;-3.35,-18.48,;-4.69,-19.25,;-4.69,-20.79,;-6.03,-21.56,;-7.56,-21.56,;-6.8,-22.9,;-6.02,-18.48,;-7.36,-19.25,;-6.02,-16.93,;-7.36,-16.16,;-4.69,-16.15,;-4.69,-14.61,;-3.35,-16.93,;-2.3,-13.75,;-3.84,-13.75,;-1.4,-12.5,)|

CNS(=O)(=O)c1cc(-c2n(Cc3c[nH]c4ccc(Cl)cc34)nc3n(CC4CC4)c(=O)n(C)c(=O)c23)n(C)c1 |(26.84,5.41,;25.5,6.17,;24.18,5.39,;23.33,6.68,;25.03,4.1,;22.94,4.48,;22.94,2.94,;21.48,2.46,;21.01,1,;21.92,-.25,;23.46,-.25,;24.23,-1.59,;23.61,-2.99,;24.75,-4.02,;26.08,-3.25,;27.54,-3.72,;28.68,-2.7,;28.36,-1.19,;29.5,-.16,;26.9,-.72,;25.76,-1.74,;21.01,-1.51,;19.53,-1.03,;18.19,-1.8,;18.19,-3.34,;16.85,-4.1,;15.31,-4.11,;16.08,-5.44,;16.85,-1.03,;15.52,-1.8,;16.85,.52,;15.52,1.29,;18.19,1.3,;18.19,2.84,;19.53,.52,;20.58,3.71,;19.04,3.71,;21.48,4.95,)|

CNS(=O)(=O)c1cc(-c2n(Cc3ccnc4ccc(Cl)cc34)nc3n(CC4CC4)c(=O)n(C)c(=O)c23)n(C)c1 |(3.07,6.21,;3.08,4.67,;1.76,3.89,;.91,5.17,;2.61,2.6,;.51,2.98,;.52,1.44,;-.95,.96,;-1.42,-.51,;-.51,-1.76,;1.03,-1.76,;1.8,-3.1,;1.03,-4.43,;1.8,-5.76,;3.34,-5.76,;4.11,-4.42,;5.64,-4.41,;6.4,-3.08,;5.62,-1.75,;6.38,-.41,;4.09,-1.76,;3.34,-3.09,;-1.42,-3.02,;-2.9,-2.54,;-4.24,-3.3,;-4.24,-4.85,;-5.58,-5.61,;-7.11,-5.62,;-6.35,-6.95,;-5.57,-2.53,;-6.91,-3.3,;-5.57,-.98,;-6.91,-.22,;-4.24,-.21,;-4.24,1.34,;-2.9,-.98,;-1.85,2.2,;-3.39,2.2,;-.95,3.45,)|

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(N)(=O)=O |(20.38,-43.46,;21.92,-43.46,;22.82,-42.22,;24.28,-42.69,;24.28,-44.23,;22.82,-44.71,;22.35,-46.17,;23.26,-47.43,;24.8,-47.43,;25.57,-48.76,;24.8,-50.09,;25.57,-51.42,;27.11,-51.43,;27.88,-50.08,;29.41,-50.07,;30.17,-48.74,;29.39,-47.41,;30.15,-46.07,;27.86,-47.43,;27.11,-48.75,;22.35,-48.68,;20.87,-48.2,;19.53,-48.97,;19.52,-50.51,;18.19,-51.28,;16.65,-51.28,;17.42,-52.62,;18.19,-48.2,;16.86,-48.97,;18.19,-46.65,;16.86,-45.88,;19.53,-45.87,;19.52,-44.33,;20.87,-46.65,;25.52,-41.78,;26.85,-41,;24.68,-40.49,;26.37,-43.07,)|

Cn1cc(nc1-c1n(Cc2c[nH]c3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(N)(=O)=O |(-4.37,-43.05,;-2.83,-43.05,;-1.93,-41.81,;-.47,-42.28,;-.47,-43.81,;-1.93,-44.3,;-2.4,-45.76,;-1.49,-47.01,;.05,-47.01,;.82,-48.34,;.2,-49.75,;1.34,-50.78,;2.67,-50.01,;4.13,-50.48,;5.27,-49.45,;4.95,-47.95,;6.09,-46.91,;3.49,-47.48,;2.36,-48.5,;-2.4,-48.27,;-3.88,-47.79,;-5.22,-48.55,;-5.22,-50.09,;-6.56,-50.86,;-8.09,-50.86,;-7.33,-52.2,;-6.55,-47.78,;-7.89,-48.55,;-6.55,-46.24,;-7.89,-45.47,;-5.22,-45.46,;-5.22,-43.92,;-3.88,-46.24,;.77,-41.37,;2.1,-40.59,;-.07,-40.08,;1.62,-42.65,)|

Cc1oc(cc1-c1n(Cc2cn(C)c3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)S(C)(=O)=O |(19.66,-27.53,;21.2,-27.53,;22.1,-26.29,;23.56,-26.76,;23.57,-28.29,;22.1,-28.77,;21.63,-30.24,;22.54,-31.49,;24.08,-31.49,;24.85,-32.82,;24.23,-34.23,;25.38,-35.26,;25.22,-36.79,;26.71,-34.49,;28.16,-34.96,;29.31,-33.93,;28.98,-32.43,;30.12,-31.39,;27.52,-31.96,;26.39,-32.98,;21.63,-32.74,;20.16,-32.27,;18.81,-33.03,;18.81,-34.57,;17.47,-35.34,;15.94,-35.34,;16.71,-36.68,;17.48,-32.26,;16.15,-33.03,;17.48,-30.71,;16.14,-29.95,;18.81,-29.94,;18.81,-28.4,;20.16,-30.71,;24.8,-25.85,;26.13,-25.07,;23.96,-24.56,;25.65,-27.13,)|

CCCCSc1nc(N)c2ncn(Cc3ccc(cc3)[N+]([O-])=O)c2n1

CCCCSc1nc(NCCN2CCOCC2)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1

CCCCSc1nc(N2CCN(C)CC2)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1

CCCCSc1nc(N2CC(O)C2)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1

CCCCSc1nc(N(C)C)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1

CCCCSc1nc(NC)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1

CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1

CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2n1

CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3c(F)cccc3F)c2n1

CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3cc(OC)cc(OC)c3)c2n1

CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(CCCC)c2n1

Nc1nc(SCCc2ccccc2)nc2n(Cc3ccccc3)c(=O)c(=O)[nH]c12

Nc1nc(SC2CCCC2)nc2n(Cc3ccccc3)c(=O)c(=O)[nH]c12

CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(Cc3ccccc3)c2n1

Nc1nc(SCc2ccccc2)nc2n(Cc3ccccc3)c(=O)c(=O)[nH]c12

NC1=Nc2ccccc2C(=NC1c1cccs1)c1ccccc1 |c:10,t:1|

CNC1=Nc2ccccc2C(=NC1c1cccs1)c1ccccc1 |c:11,t:2|

CCNC1=Nc2ccccc2C(=NC1c1cccs1)c1ccccc1 |c:12,t:3|

CCCNC1=Nc2ccccc2C(=NC1c1cccs1)c1ccccc1 |c:13,t:4|

C1CC1NC1=Nc2ccccc2C(=NC1c1cccs1)c1ccccc1 |c:14,t:5|

COCCNC1=Nc2ccccc2C(=NC1c1cccs1)c1ccccc1 |c:14,t:5|

c1ccc(cc1)C2=N[C@@H](C(=Nc3c2cccc3)N4CC(C4)O)c5cccs5

C1CCN(C1)C1=Nc2ccccc2C(=NC1c1cccs1)c1ccccc1 |c:15,t:6|

CNC1=Nc2ccc(Cl)cc2C(=NC1c1cccs1)c1ccccc1 |c:12,t:2|

CNC1=Nc2ncccc2C(=NC1c1cccs1)c1ccccc1 |c:11,t:2|

C\[NH+]=C1\[N-]c2c(ccc[n+]2[O-])C(=NC1c1cccs1)c1ccccc1 |c:12|

CNC1=Nc2nc(C)ccc2C(=NC1c1cccs1)c1ccccc1 |c:12,t:2|

CNC1=Nc2cncnc2C(=NC1c1cccs1)c1ccccc1 |c:11,t:2|

CNC1=Nc2ncccc2C(=NC1c1cccs1)c1cccs1 |c:11,t:2|

CNC1=Nc2ncccc2C(=NC1c1cccs1)c1ccco1 |c:11,t:2|

CNC1=Nc2ncccc2C(=NC1c1cccs1)c1nccs1 |c:11,t:2|

CNC1=Nc2ncccc2C(=NC1c1cccs1)c1ncco1 |c:11,t:2|

CNC1=Nc2ncccc2C(=NC1c1cccs1)c1cc[nH]c1 |c:11,t:2|

CNC1=Nc2ncccc2C(=NC1c1cccs1)C1CCCC1 |c:11,t:2|

CNC1=Nc2ncccc2C(=NC1c1cccs1)c1ccns1 |c:11,t:2|

CNC1=Nc2ncccc2C(=NC1c1sccc1Cl)c1ccco1 |c:11,t:2|

CNC1=Nc2ncccc2C(=NC1c1cc(cs1)C#CC(C)O)c1ccco1 |c:11,t:2|

CNC1=Nc2ncccc2C(=NC1c1cncs1)c1ccco1 |c:11,t:2|

CNC1=Nc2ncccc2C(=NC1c1ccns1)c1ccco1 |c:11,t:2|

CNC1=Nc2ncccc2C(=NC1c1ccco1)c1ccco1 |c:11,t:2|

C(CC(=O)O)[C@@H](C(=O)O)N

CC(=O)c1cc(-c2n(Cc3ccnc4ccc(Cl)cc34)nc3n(CC4CC4)c(=O)n(C)c(=O)c23)n(C)c1 |(37.58,2.53,;36.35,3.45,;36.54,4.98,;34.93,2.85,;34.59,1.35,;33.05,1.22,;32.26,-.1,;33.16,-1.35,;34.7,-1.35,;35.47,-2.68,;34.7,-4.01,;35.47,-5.34,;37.01,-5.34,;37.78,-4,;39.3,-3.99,;40.06,-2.66,;39.29,-1.34,;40.04,0,;37.76,-1.35,;37.01,-2.67,;32.26,-2.59,;30.79,-2.12,;29.46,-2.88,;29.46,-4.42,;28.13,-5.19,;26.59,-5.19,;27.36,-6.53,;28.13,-2.12,;26.8,-2.89,;28.13,-.58,;26.8,.19,;29.46,.2,;29.46,1.74,;30.79,-.58,;32.45,2.63,;30.95,2.98,;33.61,3.64,)|

Cn1cc(nc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)C#N |(12.52,-13.08,;14.02,-13.42,;15.18,-12.41,;16.51,-13.21,;16.16,-14.71,;14.62,-14.84,;13.83,-16.16,;14.73,-17.4,;16.27,-17.4,;17.04,-18.74,;16.27,-20.07,;17.04,-21.4,;18.58,-21.4,;19.35,-20.05,;20.88,-20.05,;21.64,-18.72,;20.86,-17.4,;21.62,-16.06,;19.33,-17.41,;18.58,-18.73,;13.83,-18.65,;12.36,-18.18,;11.03,-18.94,;11.03,-20.48,;9.7,-21.25,;8.16,-21.25,;8.93,-22.59,;9.7,-18.17,;8.37,-18.95,;9.7,-16.63,;8.37,-15.87,;11.03,-15.86,;11.03,-14.32,;12.36,-16.63,;17.92,-12.61,;19.33,-12,)|

Cc1cc(oc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)C#N |(31.68,-12.9,;33.19,-13.24,;34.35,-12.23,;35.67,-13.02,;35.32,-14.53,;33.79,-14.66,;32.99,-15.98,;33.9,-17.22,;35.44,-17.22,;36.21,-18.56,;35.43,-19.89,;36.2,-21.22,;37.75,-21.22,;38.51,-19.87,;40.04,-19.87,;40.8,-18.54,;40.02,-17.21,;40.78,-15.87,;38.49,-17.23,;37.74,-18.55,;32.99,-18.47,;31.52,-17.99,;30.19,-18.75,;30.19,-20.29,;28.86,-21.06,;27.32,-21.07,;28.09,-22.4,;28.87,-17.99,;27.53,-18.76,;28.87,-16.45,;27.53,-15.69,;30.19,-15.67,;30.19,-14.13,;31.52,-16.45,;37.08,-12.42,;38.5,-11.82,)|

CC(C)Cn1c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cc(cn3C)C#N)c2c(=O)n(C)c1=O |(-8.95,-32.97,;-7.61,-33.74,;-7.62,-35.27,;-6.28,-32.97,;-6.28,-31.43,;-4.95,-30.67,;-3.48,-31.15,;-2.58,-29.9,;-1.04,-29.9,;-.27,-31.23,;-1.04,-32.56,;-.27,-33.89,;1.27,-33.9,;2.04,-32.55,;3.57,-32.54,;4.33,-31.21,;3.55,-29.89,;4.31,-28.55,;2.02,-29.9,;1.27,-31.22,;-3.48,-28.65,;-2.69,-27.33,;-1.15,-27.2,;-.8,-25.7,;-2.13,-24.91,;-3.29,-25.92,;-4.79,-25.57,;.61,-25.11,;2.03,-24.51,;-4.95,-29.13,;-6.28,-28.35,;-6.28,-26.81,;-7.61,-29.13,;-8.94,-28.36,;-7.61,-30.67,;-8.94,-31.44,)|

CC(C)Cn1c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cncn3C)c2c(=O)n(C)c1=O |(10.21,-35.14,;10.21,-33.6,;8.87,-32.83,;11.54,-32.83,;11.54,-31.29,;12.87,-30.53,;14.34,-31.01,;15.24,-29.76,;16.78,-29.76,;17.55,-31.09,;16.78,-32.42,;17.55,-33.76,;19.09,-33.76,;19.86,-32.41,;21.39,-32.4,;22.15,-31.08,;21.37,-29.75,;22.13,-28.41,;19.84,-29.76,;19.09,-31.09,;14.34,-28.51,;15.13,-27.2,;16.67,-27.06,;17.02,-25.56,;15.69,-24.77,;14.53,-25.78,;13.03,-25.43,;12.87,-28.99,;11.54,-28.21,;11.54,-26.67,;10.21,-28.99,;8.88,-28.22,;10.21,-30.53,;8.88,-31.3,)|

Cc1oc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12)C#N |(31.11,-26.6,;32.61,-26.95,;33.77,-25.94,;35.09,-26.73,;34.75,-28.23,;33.21,-28.37,;32.41,-29.68,;33.32,-30.93,;34.86,-30.93,;35.63,-32.26,;34.86,-33.59,;35.63,-34.92,;37.17,-34.93,;37.94,-33.58,;39.46,-33.57,;40.22,-32.24,;39.45,-30.92,;40.2,-29.58,;37.92,-30.93,;37.17,-32.26,;32.42,-32.18,;30.95,-31.7,;29.62,-32.46,;29.62,-34,;28.29,-34.77,;26.75,-34.78,;27.52,-36.11,;28.29,-31.7,;26.96,-32.47,;28.29,-30.16,;26.95,-29.39,;29.62,-29.38,;29.62,-27.84,;30.95,-30.16,;36.5,-26.13,;37.92,-25.53,)|

Cc1c[nH]nc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12 |(-4.59,-40.17,;-3.09,-40.52,;-1.93,-39.51,;-.61,-40.3,;-.96,-41.8,;-2.49,-41.94,;-3.29,-43.25,;-2.38,-44.5,;-.84,-44.5,;-.07,-45.83,;-.84,-47.16,;-.07,-48.49,;1.47,-48.49,;2.23,-47.15,;3.76,-47.14,;4.52,-45.81,;3.74,-44.49,;4.5,-43.15,;2.22,-44.5,;1.46,-45.82,;-3.29,-45.75,;-4.75,-45.27,;-6.08,-46.03,;-6.08,-47.57,;-7.42,-48.34,;-8.96,-48.35,;-8.19,-49.68,;-7.41,-45.27,;-8.74,-46.04,;-7.41,-43.73,;-8.75,-42.96,;-6.08,-42.95,;-6.08,-41.41,;-4.75,-43.73,)|

Cn1cnnc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12 |(13.36,-40.21,;14.86,-40.56,;16.02,-39.55,;17.35,-40.34,;17,-41.84,;15.46,-41.98,;14.67,-43.29,;15.57,-44.54,;17.11,-44.54,;17.88,-45.87,;17.11,-47.2,;17.88,-48.54,;19.42,-48.54,;20.19,-47.19,;21.72,-47.18,;22.48,-45.86,;21.7,-44.53,;22.46,-43.19,;20.17,-44.54,;19.42,-45.87,;14.67,-45.79,;13.2,-45.31,;11.87,-46.07,;11.87,-47.61,;10.54,-48.38,;9,-48.39,;9.77,-49.72,;10.54,-45.31,;9.21,-46.08,;10.54,-43.77,;9.21,-43,;11.87,-42.99,;11.87,-41.45,;13.2,-43.77,)|

CC(C)Cn1c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cccn3C)c2c(=O)n(C)c1=O |(27.59,-46.96,;28.92,-47.73,;28.91,-49.26,;30.26,-46.96,;30.26,-45.42,;31.59,-44.66,;33.05,-45.14,;33.96,-43.89,;35.5,-43.89,;36.27,-45.22,;35.5,-46.55,;36.27,-47.89,;37.81,-47.89,;38.57,-46.54,;40.1,-46.53,;40.86,-45.21,;40.08,-43.88,;40.84,-42.54,;38.56,-43.89,;37.81,-45.22,;33.05,-42.64,;33.85,-41.33,;35.38,-41.19,;35.73,-39.69,;34.41,-38.9,;33.25,-39.91,;31.75,-39.56,;31.59,-43.12,;30.26,-42.34,;30.26,-40.8,;28.93,-43.12,;27.59,-42.35,;28.93,-44.66,;27.59,-45.43,)|

Cc1sc(N)nc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12 |(-3.9,3.89,;-2.4,3.54,;-1.24,4.55,;.08,3.76,;1.5,4.36,;-.26,2.26,;-1.8,2.13,;-2.6,.81,;-1.69,-.44,;-.15,-.44,;.62,-1.77,;-.15,-3.1,;.62,-4.43,;2.16,-4.43,;2.92,-3.09,;4.45,-3.08,;5.21,-1.75,;4.43,-.43,;5.19,.91,;2.91,-.44,;2.16,-1.76,;-2.6,-1.68,;-4.06,-1.21,;-5.39,-1.97,;-5.39,-3.51,;-6.73,-4.28,;-8.26,-4.28,;-7.5,-5.62,;-6.72,-1.21,;-8.05,-1.98,;-6.72,.33,;-8.06,1.1,;-5.39,1.11,;-5.39,2.65,;-4.06,.33,)|

Cc1nc(N)sc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12 |(13.51,4.25,;15.02,3.9,;16.18,4.91,;17.5,4.12,;18.92,4.72,;17.15,2.62,;15.62,2.48,;14.82,1.17,;15.73,-.08,;17.27,-.08,;18.04,-1.41,;17.27,-2.74,;18.03,-4.07,;19.58,-4.08,;20.34,-2.73,;21.87,-2.72,;22.63,-1.39,;21.85,-.07,;22.61,1.27,;20.33,-.08,;19.57,-1.41,;14.82,-1.33,;13.35,-.85,;12.02,-1.61,;12.02,-3.15,;10.69,-3.92,;9.15,-3.93,;9.92,-5.26,;10.7,-.85,;9.36,-1.62,;10.7,.69,;9.36,1.46,;12.02,1.47,;12.02,3.01,;13.35,.69,)|

Cn1ncnc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12 |(32.1,4.36,;33.6,4.01,;34.77,5.02,;36.09,4.23,;35.74,2.73,;34.21,2.59,;33.41,1.28,;34.32,.03,;35.86,.03,;36.63,-1.3,;35.85,-2.63,;36.62,-3.97,;38.16,-3.97,;38.93,-2.62,;40.46,-2.61,;41.22,-1.29,;40.44,.04,;41.2,1.38,;38.91,.03,;38.16,-1.3,;33.41,-1.22,;31.94,-.74,;30.61,-1.5,;30.61,-3.04,;29.28,-3.81,;27.74,-3.82,;28.51,-5.15,;29.28,-.74,;27.95,-1.51,;29.28,.8,;27.95,1.57,;30.61,1.58,;30.61,3.12,;31.94,.8,)|

Cc1[nH]cnc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12 |(-4.07,-11.02,;-2.57,-11.37,;-1.41,-10.36,;-.09,-11.15,;-.44,-12.65,;-1.97,-12.79,;-2.77,-14.1,;-1.86,-15.35,;-.32,-15.35,;.45,-16.68,;-.32,-18.01,;.45,-19.35,;1.99,-19.35,;2.75,-18,;4.28,-17.99,;5.04,-16.67,;4.26,-15.34,;5.02,-14,;2.74,-15.35,;1.99,-16.68,;-2.77,-16.6,;-4.23,-16.12,;-5.56,-16.88,;-5.56,-18.42,;-6.9,-19.19,;-8.44,-19.2,;-7.67,-20.53,;-6.89,-16.12,;-8.23,-16.89,;-6.89,-14.58,;-8.23,-13.81,;-5.56,-13.8,;-5.56,-12.26,;-4.23,-14.58,)|

Cn1cncc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC#C)c(=O)c12 |(11.26,-9.68,;12.8,-9.68,;13.7,-8.44,;15.16,-8.91,;15.16,-10.45,;13.7,-10.92,;13.23,-12.37,;14.14,-13.62,;15.68,-13.62,;16.45,-14.96,;15.68,-16.29,;16.45,-17.63,;17.99,-17.63,;18.76,-16.28,;20.29,-16.27,;21.05,-14.94,;20.27,-13.61,;21.03,-12.27,;18.74,-13.63,;17.99,-14.95,;13.23,-14.87,;11.76,-14.4,;10.43,-15.16,;10.43,-16.7,;9.09,-17.47,;7.55,-17.48,;8.32,-18.81,;9.1,-14.39,;7.76,-15.17,;9.1,-12.85,;7.76,-12.08,;7.76,-10.54,;7.75,-9.01,;10.43,-12.07,;10.43,-10.53,;11.76,-12.85,)|

Cn1cncc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC#CCO)c(=O)c12 |(30.7,-12.2,;32.2,-12.55,;33.36,-11.54,;34.68,-12.33,;34.33,-13.83,;32.8,-13.97,;32,-15.28,;32.91,-16.53,;34.45,-16.53,;35.22,-17.86,;34.45,-19.19,;35.22,-20.53,;36.76,-20.53,;37.52,-19.18,;39.05,-19.17,;39.81,-17.85,;39.03,-16.52,;39.79,-15.18,;37.51,-16.53,;36.75,-17.86,;32,-17.78,;30.54,-17.3,;29.21,-18.06,;29.21,-19.6,;27.87,-20.37,;26.33,-20.38,;27.1,-21.71,;27.88,-17.3,;26.54,-18.07,;27.88,-15.76,;26.54,-14.99,;26.54,-13.45,;26.52,-11.91,;26.51,-10.37,;27.84,-9.59,;29.21,-14.98,;29.21,-13.44,;30.54,-15.76,)|

Cn1cncc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC=C)c(=O)c12 |(-3.64,-25.96,;-2.14,-26.3,;-.97,-25.29,;.35,-26.08,;-0,-27.59,;-1.53,-27.72,;-2.33,-29.04,;-1.42,-30.28,;.12,-30.28,;.89,-31.62,;.11,-32.95,;.88,-34.28,;2.42,-34.28,;3.19,-32.93,;4.72,-32.93,;5.48,-31.6,;4.7,-30.27,;5.46,-28.93,;3.17,-30.29,;2.42,-31.61,;-2.33,-31.53,;-3.8,-31.05,;-5.13,-31.81,;-5.13,-33.35,;-6.46,-34.12,;-8,-34.13,;-7.23,-35.46,;-6.46,-31.05,;-7.79,-31.82,;-6.46,-29.51,;-7.79,-28.75,;-7.8,-27.21,;-9.13,-26.44,;-5.13,-28.73,;-5.13,-27.19,;-3.8,-29.51,)|

CC#CCn1c(=O)n(CC2CC2)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cncn3C)c2c1=O |(9.77,-25.41,;9.78,-26.95,;9.8,-28.49,;9.8,-30.03,;11.14,-30.8,;11.14,-32.34,;9.81,-33.11,;12.47,-33.1,;12.47,-34.64,;11.13,-35.41,;9.59,-35.42,;10.36,-36.75,;13.8,-32.34,;15.26,-32.82,;16.17,-31.57,;17.71,-31.57,;18.48,-32.9,;17.71,-34.23,;18.48,-35.57,;20.02,-35.57,;20.78,-34.22,;22.31,-34.21,;23.07,-32.89,;22.29,-31.56,;23.05,-30.22,;20.77,-31.57,;20.01,-32.9,;15.26,-30.32,;16.06,-29.01,;17.59,-28.87,;17.94,-27.37,;16.62,-26.58,;15.46,-27.59,;13.96,-27.24,;13.8,-30.8,;12.47,-30.02,;12.47,-28.48,)|

Cn1cncc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC3CC3)c(=O)c12 |(33.55,-26.78,;35.05,-27.13,;36.21,-26.12,;37.53,-26.91,;37.19,-28.41,;35.65,-28.54,;34.86,-29.86,;35.76,-31.11,;37.3,-31.11,;38.07,-32.44,;37.3,-33.77,;38.07,-35.1,;39.61,-35.1,;40.38,-33.76,;41.9,-33.75,;42.66,-32.42,;41.89,-31.1,;42.65,-29.76,;40.36,-31.11,;39.61,-32.43,;34.86,-32.35,;33.39,-31.88,;32.06,-32.64,;32.06,-34.18,;30.73,-34.95,;29.19,-34.95,;29.96,-36.29,;30.73,-31.88,;29.4,-32.65,;30.73,-30.34,;29.4,-29.57,;29.39,-28.03,;30.15,-26.7,;28.61,-26.7,;32.06,-29.56,;32.06,-28.02,;33.39,-30.34,)|

CCn1c(=O)n(CC2CC2)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cncn3C)c2c1=O |(-8.44,-41.43,;-8.44,-42.97,;-7.1,-43.74,;-7.1,-45.28,;-8.43,-46.05,;-5.77,-46.04,;-5.77,-47.58,;-7.11,-48.35,;-8.65,-48.36,;-7.88,-49.69,;-4.44,-45.28,;-2.98,-45.76,;-2.07,-44.51,;-.53,-44.51,;.24,-45.84,;-.53,-47.17,;.24,-48.51,;1.78,-48.51,;2.54,-47.16,;4.07,-47.15,;4.83,-45.83,;4.05,-44.5,;4.81,-43.16,;2.53,-44.51,;1.78,-45.84,;-2.98,-43.26,;-2.18,-41.95,;-.65,-41.81,;-.3,-40.31,;-1.62,-39.52,;-2.78,-40.53,;-4.28,-40.18,;-4.44,-43.74,;-5.77,-42.96,;-5.77,-41.42,)|

Cn1cncc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC#CCN3CCOCC3)c(=O)c12 |(33.19,-42.5,;34.69,-42.85,;35.85,-41.84,;37.17,-42.63,;36.83,-44.13,;35.29,-44.27,;34.5,-45.58,;35.4,-46.83,;36.94,-46.83,;37.71,-48.16,;36.94,-49.49,;37.71,-50.83,;39.25,-50.83,;40.02,-49.48,;41.54,-49.47,;42.3,-48.15,;41.53,-46.82,;42.28,-45.48,;40,-46.83,;39.25,-48.16,;34.5,-48.08,;33.03,-47.6,;31.7,-48.36,;31.7,-49.9,;30.37,-50.67,;28.83,-50.68,;29.6,-52.01,;30.37,-47.6,;29.04,-48.37,;30.37,-46.06,;29.04,-45.29,;29.01,-43.75,;29.02,-42.21,;29.03,-40.67,;30.36,-39.91,;31.68,-40.69,;33.02,-39.93,;33.03,-38.39,;31.7,-37.61,;30.36,-38.37,;31.7,-45.28,;31.7,-43.74,;33.03,-46.06,)|

CC(C)n1c(=O)n(CC2CC2)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cncn3C)c2c1=O |(-7.2,2.23,;-7.19,.69,;-8.53,-.09,;-5.86,-.08,;-5.86,-1.62,;-7.19,-2.39,;-4.53,-2.38,;-4.53,-3.92,;-5.86,-4.69,;-7.4,-4.7,;-6.63,-6.03,;-3.2,-1.62,;-1.73,-2.1,;-.83,-.85,;.71,-.85,;1.48,-2.18,;.71,-3.51,;1.48,-4.85,;3.02,-4.85,;3.79,-3.5,;5.32,-3.49,;6.08,-2.16,;5.3,-.84,;6.06,.5,;3.77,-.85,;3.02,-2.18,;-1.73,.4,;-.94,1.71,;.6,1.85,;.95,3.35,;-.38,4.14,;-1.54,3.13,;-3.04,3.48,;-3.2,-.08,;-4.53,.7,;-4.53,2.24,)|

CC(C#C)n1c(=O)n(CC2CC2)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cncn3C)c2c1=O |(12.68,3.01,;12.68,1.47,;11.35,.7,;10.01,-.06,;14.02,.71,;14.02,-.83,;12.68,-1.6,;15.34,-1.59,;15.34,-3.13,;14.01,-3.9,;12.47,-3.91,;13.24,-5.24,;16.67,-.83,;18.14,-1.31,;19.05,-.06,;20.59,-.06,;21.36,-1.4,;20.58,-2.73,;21.35,-4.06,;22.89,-4.06,;23.66,-2.71,;25.19,-2.71,;25.95,-1.38,;25.17,-.05,;25.93,1.29,;23.64,-.07,;22.89,-1.39,;18.14,1.18,;18.94,2.5,;20.47,2.63,;20.82,4.13,;19.5,4.93,;18.34,3.92,;16.83,4.26,;16.67,.71,;15.34,1.49,;15.34,3.03,)|

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC#CCn3cncn3)c(=O)c12)C#N |(34.36,2.12,;35.86,1.77,;37.02,2.78,;38.34,1.99,;38,.49,;36.46,.35,;35.67,-.96,;36.57,-2.21,;38.11,-2.21,;38.88,-3.54,;38.11,-4.87,;38.88,-6.21,;40.42,-6.21,;41.19,-4.86,;42.71,-4.85,;43.47,-3.53,;42.7,-2.2,;43.45,-.86,;41.17,-2.21,;40.42,-3.54,;35.67,-3.46,;34.2,-2.98,;32.87,-3.74,;32.87,-5.28,;31.54,-6.05,;30,-6.06,;30.77,-7.39,;31.54,-2.98,;30.21,-3.75,;31.54,-1.44,;30.21,-.67,;30.2,.87,;30.19,2.41,;30.18,3.95,;31.5,4.73,;32.91,4.12,;33.93,5.27,;33.15,6.6,;31.64,6.27,;32.87,-.66,;32.87,.88,;34.2,-1.44,;39.76,2.59,;41.17,3.19,)|

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC#C)c(=O)c12)C#N |(-4.86,-12.02,;-3.36,-12.36,;-2.2,-11.35,;-.87,-12.15,;-1.22,-13.65,;-2.76,-13.78,;-3.55,-15.1,;-2.65,-16.34,;-1.11,-16.34,;-.34,-17.68,;-1.11,-19.01,;-.34,-20.34,;1.2,-20.34,;1.97,-18.99,;3.49,-18.99,;4.25,-17.66,;3.48,-16.33,;4.24,-14.99,;1.95,-16.35,;1.2,-17.67,;-3.55,-17.59,;-5.02,-17.11,;-6.35,-17.87,;-6.35,-19.41,;-7.68,-20.18,;-9.22,-20.19,;-8.45,-21.53,;-7.68,-17.11,;-9.01,-17.88,;-7.68,-15.57,;-9.01,-14.81,;-9.02,-13.27,;-9.03,-11.72,;-6.35,-14.79,;-6.35,-13.25,;-5.02,-15.57,;.54,-11.55,;1.95,-10.94,)|

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC#CCN3CCOCC3)c(=O)c12)C#N |(14.03,-12.75,;15.53,-13.09,;16.69,-12.08,;18.01,-12.88,;17.66,-14.38,;16.13,-14.51,;15.33,-15.83,;16.24,-17.07,;17.78,-17.07,;18.55,-18.41,;17.78,-19.74,;18.55,-21.07,;20.09,-21.07,;20.85,-19.72,;22.38,-19.72,;23.14,-18.39,;22.36,-17.07,;23.12,-15.73,;20.84,-17.08,;20.09,-18.4,;15.33,-18.32,;13.87,-17.85,;12.54,-18.61,;12.54,-20.15,;11.2,-20.92,;9.66,-20.92,;10.43,-22.26,;11.21,-17.84,;9.88,-18.62,;11.21,-16.3,;9.87,-15.54,;9.87,-14,;9.86,-12.45,;9.84,-10.91,;11.17,-10.13,;12.5,-10.9,;13.82,-10.13,;13.82,-8.58,;12.48,-7.82,;11.14,-8.6,;12.54,-15.53,;12.54,-13.99,;13.87,-16.3,;19.42,-12.28,;20.84,-11.68,)|

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC#N)c(=O)c12)C#N |(33.54,-11.99,;35.04,-12.34,;36.2,-11.33,;37.52,-12.12,;37.17,-13.62,;35.64,-13.76,;34.84,-15.07,;35.75,-16.32,;37.29,-16.32,;38.06,-17.65,;37.29,-18.98,;38.06,-20.32,;39.6,-20.32,;40.36,-18.97,;41.89,-18.96,;42.65,-17.64,;41.87,-16.31,;42.63,-14.97,;40.35,-16.32,;39.59,-17.65,;34.84,-17.57,;33.38,-17.09,;32.05,-17.85,;32.05,-19.39,;30.71,-20.16,;29.17,-20.17,;29.94,-21.5,;30.72,-17.09,;29.39,-17.86,;30.72,-15.55,;29.38,-14.78,;29.38,-13.24,;29.37,-11.71,;32.05,-14.77,;32.05,-13.23,;33.38,-15.55,;38.93,-11.52,;40.35,-10.92,)|

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC#CCO)c(=O)c12)C#N |(-5.1,-25.48,;-3.6,-25.83,;-2.44,-24.82,;-1.12,-25.61,;-1.46,-27.11,;-3,-27.24,;-3.79,-28.56,;-2.89,-29.81,;-1.35,-29.81,;-.58,-31.14,;-1.35,-32.47,;-.58,-33.8,;.96,-33.8,;1.73,-32.46,;3.25,-32.45,;4.01,-31.12,;3.24,-29.8,;3.99,-28.46,;1.71,-29.81,;.96,-31.13,;-3.79,-31.05,;-5.26,-30.58,;-6.59,-31.34,;-6.59,-32.88,;-7.92,-33.65,;-9.46,-33.66,;-8.69,-34.99,;-7.92,-30.58,;-9.25,-31.35,;-7.92,-29.04,;-9.25,-28.27,;-9.26,-26.73,;-9.27,-25.19,;-9.28,-23.65,;-7.96,-22.86,;-6.59,-28.26,;-6.59,-26.72,;-5.26,-29.04,;.3,-25.01,;1.71,-24.41,)|

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC3CC3)c(=O)c12)C#N |(14.84,-25.21,;16.35,-25.56,;17.51,-24.54,;18.83,-25.34,;18.48,-26.84,;16.95,-26.97,;16.15,-28.29,;17.06,-29.54,;18.6,-29.54,;19.37,-30.87,;18.59,-32.2,;19.36,-33.53,;20.91,-33.53,;21.67,-32.19,;23.2,-32.18,;23.96,-30.85,;23.18,-29.53,;23.94,-28.19,;21.66,-29.54,;20.9,-30.86,;16.15,-30.78,;14.68,-30.31,;13.35,-31.07,;13.35,-32.61,;12.02,-33.38,;10.48,-33.38,;11.25,-34.72,;12.03,-30.3,;10.69,-31.08,;12.03,-28.76,;10.69,-28,;10.68,-26.46,;11.44,-25.13,;9.9,-25.13,;13.35,-27.99,;13.35,-26.45,;14.68,-28.76,;20.24,-24.74,;21.66,-24.14,)|

CCn1c(=O)n(CC2CC2)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cc(cn3C)C#N)c2c1=O |(30.23,-27.35,;30.24,-28.89,;31.57,-29.66,;31.57,-31.2,;30.24,-31.97,;32.9,-31.96,;32.9,-33.5,;31.57,-34.27,;30.03,-34.28,;30.8,-35.61,;34.23,-31.2,;35.7,-31.68,;36.6,-30.43,;38.14,-30.43,;38.91,-31.76,;38.14,-33.09,;38.91,-34.43,;40.45,-34.43,;41.22,-33.08,;42.74,-33.07,;43.5,-31.75,;42.73,-30.42,;43.49,-29.08,;41.2,-30.43,;40.45,-31.76,;35.7,-29.18,;36.49,-27.87,;38.03,-27.73,;38.37,-26.23,;37.05,-25.44,;35.89,-26.45,;34.39,-26.1,;39.79,-25.63,;41.2,-25.03,;34.23,-29.66,;32.9,-28.88,;32.9,-27.34,)|

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC=C)c(=O)c12)C#N |(-4.42,-41.12,;-2.92,-41.47,;-1.76,-40.46,;-.44,-41.25,;-.79,-42.75,;-2.32,-42.89,;-3.12,-44.2,;-2.21,-45.45,;-.67,-45.45,;.1,-46.78,;-.67,-48.11,;.1,-49.45,;1.64,-49.45,;2.4,-48.1,;3.93,-48.09,;4.69,-46.77,;3.91,-45.44,;4.67,-44.1,;2.39,-45.45,;1.64,-46.78,;-3.12,-46.7,;-4.58,-46.22,;-5.91,-46.98,;-5.91,-48.52,;-7.25,-49.29,;-8.79,-49.3,;-8.02,-50.63,;-7.24,-46.22,;-8.57,-46.99,;-7.24,-44.68,;-8.58,-43.91,;-8.58,-42.37,;-9.92,-41.61,;-5.91,-43.9,;-5.91,-42.36,;-4.58,-44.68,;.97,-40.65,;2.39,-40.05,)|

CC#CCn1c(=O)n(CC2CC2)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cc(cn3C)C#N)c2c1=O |(10.14,-38.47,;10.15,-40.01,;10.16,-41.56,;10.17,-43.1,;11.5,-43.86,;11.5,-45.4,;10.17,-46.17,;12.83,-46.16,;12.83,-47.7,;11.5,-48.47,;9.96,-48.48,;10.73,-49.82,;14.16,-45.4,;15.63,-45.88,;16.54,-44.63,;18.08,-44.63,;18.85,-45.97,;18.07,-47.3,;18.84,-48.63,;20.38,-48.63,;21.15,-47.28,;22.68,-47.28,;23.44,-45.95,;22.66,-44.62,;23.42,-43.28,;21.13,-44.64,;20.38,-45.96,;15.63,-43.39,;16.43,-42.07,;17.96,-41.94,;18.31,-40.44,;16.99,-39.64,;15.82,-40.65,;14.32,-40.31,;19.72,-39.84,;21.14,-39.23,;14.16,-43.86,;12.83,-43.08,;12.83,-41.54,)|

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C3CC3)c(=O)c12)C#N |(33.45,-40.51,;34.95,-40.86,;36.11,-39.85,;37.43,-40.64,;37.09,-42.14,;35.55,-42.27,;34.76,-43.59,;35.66,-44.84,;37.2,-44.84,;37.97,-46.17,;37.2,-47.5,;37.97,-48.83,;39.51,-48.83,;40.28,-47.49,;41.8,-47.48,;42.56,-46.15,;41.79,-44.83,;42.55,-43.49,;40.26,-44.84,;39.51,-46.16,;34.76,-46.08,;33.29,-45.61,;31.96,-46.37,;31.96,-47.91,;30.63,-48.68,;29.09,-48.68,;29.86,-50.02,;30.63,-45.61,;29.3,-46.38,;30.63,-44.07,;29.3,-43.3,;28.52,-41.97,;27.75,-43.31,;31.96,-43.29,;31.96,-41.75,;33.29,-44.07,;38.85,-40.04,;40.26,-39.44,)|

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CCO)c(=O)c12)C#N |(-3.63,3.59,;-2.13,3.24,;-.97,4.25,;.35,3.46,;.01,1.96,;-1.53,1.82,;-2.32,.51,;-1.42,-.74,;.12,-.74,;.89,-2.07,;.12,-3.4,;.89,-4.74,;2.43,-4.74,;3.2,-3.39,;4.72,-3.38,;5.48,-2.06,;4.71,-.73,;5.47,.61,;3.18,-.74,;2.43,-2.07,;-2.32,-1.99,;-3.79,-1.51,;-5.12,-2.27,;-5.12,-3.81,;-6.45,-4.58,;-7.99,-4.59,;-7.22,-5.92,;-6.45,-1.51,;-7.78,-2.28,;-6.45,.03,;-7.78,.8,;-7.79,2.34,;-9.13,3.1,;-5.12,.81,;-5.12,2.35,;-3.79,.03,;1.77,4.06,;3.18,4.66,)|

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC#CCn3cccn3)c(=O)c12)C#N |(13.57,2.5,;15.07,2.15,;16.23,3.16,;17.55,2.37,;17.21,.87,;15.67,.73,;14.87,-.58,;15.78,-1.83,;17.32,-1.83,;18.09,-3.16,;17.32,-4.49,;18.09,-5.82,;19.63,-5.83,;20.39,-4.48,;21.92,-4.47,;22.68,-3.14,;21.9,-1.82,;22.66,-.48,;20.38,-1.83,;19.63,-3.16,;14.87,-3.08,;13.41,-2.6,;12.08,-3.36,;12.08,-4.9,;10.74,-5.67,;9.21,-5.68,;9.98,-7.01,;10.75,-2.6,;9.42,-3.37,;10.75,-1.06,;9.41,-.29,;9.41,1.25,;9.4,2.79,;9.38,4.33,;10.71,5.11,;10.85,6.65,;12.35,6.98,;13.13,5.65,;12.11,4.5,;12.08,-.28,;12.08,1.26,;13.41,-1.06,;18.96,2.97,;20.38,3.57,)|

CC(C#C)n1c(=O)n(CC2CC2)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cc(cn3C)C#N)c2c1=O |(29.34,1.4,;29.35,-.14,;28.02,-.91,;26.68,-1.67,;30.69,-.9,;30.69,-2.44,;29.35,-3.21,;32.01,-3.2,;32.01,-4.74,;30.68,-5.51,;29.14,-5.52,;29.91,-6.86,;33.34,-2.44,;34.81,-2.92,;35.72,-1.67,;37.26,-1.67,;38.03,-3.01,;37.25,-4.34,;38.02,-5.67,;39.57,-5.67,;40.33,-4.32,;41.86,-4.32,;42.62,-2.99,;41.84,-1.66,;42.6,-.32,;40.31,-1.68,;39.56,-3,;34.81,-.43,;35.61,.89,;37.14,1.02,;37.49,2.52,;36.17,3.32,;35,2.31,;33.5,2.65,;38.9,3.12,;40.32,3.73,;33.34,-.9,;32.01,-.12,;32.01,1.42,)|

CC(C)n1c(=O)n(CC2CC2)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cc(cn3C)C#N)c2c1=O |(-9.09,-13.47,;-9.08,-15.01,;-10.42,-15.78,;-7.75,-15.78,;-7.75,-17.32,;-9.08,-18.09,;-6.42,-18.08,;-6.42,-19.62,;-7.75,-20.39,;-9.29,-20.39,;-8.52,-21.73,;-5.09,-17.32,;-3.62,-17.79,;-2.72,-16.55,;-1.18,-16.55,;-.41,-17.88,;-1.18,-19.21,;-.41,-20.54,;1.13,-20.54,;1.9,-19.2,;3.43,-19.19,;4.19,-17.86,;3.41,-16.54,;4.17,-15.2,;1.88,-16.55,;1.13,-17.87,;-3.62,-15.3,;-2.83,-13.98,;-1.29,-13.85,;-.94,-12.35,;-2.27,-11.56,;-3.43,-12.57,;-4.93,-12.22,;.47,-11.75,;1.88,-11.15,;-5.09,-15.78,;-6.42,-15,;-6.42,-13.46,)|

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC#CCn3ccnc3)c(=O)c12)C#N |(12.81,-12.63,;14.32,-12.98,;15.48,-11.97,;16.8,-12.76,;16.45,-14.26,;14.92,-14.4,;14.12,-15.71,;15.03,-16.96,;16.57,-16.96,;17.34,-18.29,;16.56,-19.62,;17.33,-20.95,;18.88,-20.96,;19.64,-19.61,;21.17,-19.6,;21.93,-18.27,;21.15,-16.95,;21.91,-15.61,;19.62,-16.96,;18.87,-18.28,;14.12,-18.21,;12.65,-17.73,;11.32,-18.49,;11.32,-20.03,;9.99,-20.8,;8.45,-20.81,;9.22,-22.14,;10,-17.73,;8.66,-18.5,;10,-16.19,;8.66,-15.42,;8.65,-13.88,;8.64,-12.34,;8.63,-10.8,;9.96,-10.02,;10.1,-8.47,;11.6,-8.14,;12.38,-9.47,;11.36,-10.62,;11.32,-15.41,;11.32,-13.87,;12.65,-16.19,;18.21,-12.16,;19.63,-11.56,)|

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CCn3ccnn3)c(=O)c12)C#N |(-3.21,-26.99,;-1.71,-27.33,;-.55,-26.32,;.77,-27.12,;.43,-28.62,;-1.11,-28.75,;-1.9,-30.07,;-1,-31.31,;.54,-31.31,;1.31,-32.65,;.54,-33.98,;1.31,-35.31,;2.85,-35.31,;3.62,-33.96,;5.14,-33.96,;5.9,-32.63,;5.13,-31.31,;5.88,-29.97,;3.6,-31.32,;2.85,-32.64,;-1.9,-32.56,;-3.37,-32.09,;-4.7,-32.85,;-4.7,-34.39,;-6.03,-35.15,;-7.57,-35.16,;-6.8,-36.5,;-6.03,-32.08,;-7.36,-32.86,;-6.03,-30.54,;-7.36,-29.78,;-7.37,-28.24,;-8.7,-27.47,;-10.12,-28.1,;-11.15,-26.96,;-10.39,-25.62,;-8.88,-25.94,;-4.7,-29.77,;-4.7,-28.23,;-3.37,-30.54,;2.19,-26.52,;3.6,-25.92,)|

Cn1cc(nc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC#C)c(=O)c12)C#N |(12.9,-27.98,;14.4,-28.32,;15.56,-27.31,;16.88,-28.11,;16.54,-29.61,;15,-29.74,;14.2,-31.06,;15.11,-32.3,;16.65,-32.3,;17.42,-33.64,;16.65,-34.97,;17.42,-36.3,;18.96,-36.3,;19.73,-34.95,;21.25,-34.95,;22.01,-33.62,;21.23,-32.3,;21.99,-30.96,;19.71,-32.31,;18.96,-33.63,;14.21,-33.55,;12.74,-33.08,;11.41,-33.84,;11.41,-35.38,;10.07,-36.15,;8.54,-36.15,;9.31,-37.49,;10.08,-33.07,;8.75,-33.85,;10.08,-31.53,;8.74,-30.77,;8.74,-29.23,;8.73,-27.68,;11.41,-30.76,;11.41,-29.22,;12.74,-31.53,;18.29,-27.51,;19.71,-26.91,)|

Cn1cc(nc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC3CC3)c(=O)c12)C#N |(31.96,-27.17,;33.46,-27.52,;34.62,-26.51,;35.94,-27.3,;35.6,-28.8,;34.06,-28.94,;33.26,-30.25,;34.17,-31.5,;35.71,-31.5,;36.48,-32.83,;35.71,-34.16,;36.48,-35.5,;38.02,-35.5,;38.79,-34.15,;40.31,-34.14,;41.07,-32.81,;40.3,-31.49,;41.05,-30.15,;38.77,-31.5,;38.02,-32.83,;33.27,-32.75,;31.8,-32.27,;30.47,-33.03,;30.47,-34.57,;29.13,-35.34,;27.6,-35.35,;28.37,-36.68,;29.14,-32.27,;27.81,-33.04,;29.14,-30.73,;27.8,-29.96,;27.8,-28.42,;28.56,-27.09,;27.02,-27.09,;30.47,-29.95,;30.47,-28.41,;31.8,-30.73,;37.35,-26.7,;38.77,-26.1,)|

CCn1c(=O)n(CC2CC2)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3nc(cn3C)C#N)c2c1=O |(-8.79,-41.77,;-8.79,-43.31,;-7.45,-44.08,;-7.45,-45.62,;-8.78,-46.39,;-6.12,-46.38,;-6.12,-47.92,;-7.46,-48.69,;-9,-48.7,;-8.23,-50.03,;-4.79,-45.62,;-3.33,-46.1,;-2.42,-44.85,;-.88,-44.85,;-.11,-46.19,;-.88,-47.51,;-.11,-48.85,;1.43,-48.85,;2.19,-47.5,;3.72,-47.49,;4.48,-46.17,;3.7,-44.84,;4.46,-43.5,;2.18,-44.86,;1.43,-46.18,;-3.33,-43.6,;-2.53,-42.29,;-1,-42.15,;-.65,-40.65,;-1.97,-39.86,;-3.13,-40.87,;-4.63,-40.52,;.76,-40.05,;2.18,-39.45,;-4.79,-44.08,;-6.12,-43.3,;-6.12,-41.76,)|

Cn1cc(nc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CC=C)c(=O)c12)C#N |(12.66,-40.8,;14.16,-41.15,;15.32,-40.14,;16.64,-40.93,;16.3,-42.43,;14.76,-42.57,;13.96,-43.88,;14.87,-45.13,;16.41,-45.13,;17.18,-46.47,;16.41,-47.79,;17.18,-49.13,;18.72,-49.13,;19.49,-47.78,;21.01,-47.77,;21.77,-46.45,;20.99,-45.12,;21.75,-43.78,;19.47,-45.14,;18.72,-46.46,;13.96,-46.38,;12.5,-45.9,;11.17,-46.66,;11.17,-48.2,;9.83,-48.97,;8.3,-48.98,;9.07,-50.31,;9.84,-45.9,;8.51,-46.67,;9.84,-44.36,;8.5,-43.59,;8.5,-42.05,;7.16,-41.29,;11.17,-43.58,;11.17,-42.04,;12.5,-44.36,;18.05,-40.33,;19.47,-39.73,)|

Cn1cc(nc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C3CC3)c(=O)c12)C#N |(31.87,-39.79,;33.37,-40.13,;34.54,-39.12,;35.86,-39.92,;35.51,-41.42,;33.97,-41.55,;33.18,-42.87,;34.08,-44.11,;35.62,-44.11,;36.39,-45.45,;35.62,-46.78,;36.39,-48.11,;37.93,-48.11,;38.7,-46.76,;40.23,-46.76,;40.99,-45.43,;40.21,-44.1,;40.97,-42.76,;38.68,-44.12,;37.93,-45.44,;33.18,-45.36,;31.71,-44.88,;30.38,-45.64,;30.38,-47.19,;29.05,-47.95,;27.51,-47.96,;28.28,-49.3,;29.05,-44.88,;27.72,-45.65,;29.05,-43.34,;27.72,-42.58,;26.94,-41.25,;26.17,-42.58,;30.38,-42.56,;30.38,-41.02,;31.71,-43.34,;37.27,-39.32,;38.68,-38.71,)|

CC(C)CN1c2c(c(n(n2)Cc3cccc4c3cccc4)c5cncn5C)C(=O)N(C1=O)C

Cn1cncc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C)c(=O)c12 |(-4.9,-12.42,;-3.4,-12.77,;-2.23,-11.76,;-.91,-12.55,;-1.26,-14.05,;-2.79,-14.19,;-3.59,-15.5,;-2.68,-16.75,;-1.14,-16.75,;-.37,-18.08,;-1.15,-19.41,;-.38,-20.74,;1.16,-20.75,;1.93,-19.4,;3.46,-19.39,;4.22,-18.06,;3.44,-16.74,;4.2,-15.4,;1.91,-16.75,;1.16,-18.07,;-3.59,-18,;-5.06,-17.52,;-6.39,-18.28,;-6.39,-19.82,;-7.72,-20.59,;-9.26,-20.6,;-8.49,-21.93,;-7.72,-17.52,;-9.05,-18.29,;-7.72,-15.98,;-9.05,-15.21,;-6.39,-15.2,;-6.39,-13.66,;-5.06,-15.98,)|

Cn1cc(cc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(CCn3cccn3)c(=O)c12)C#N |(32.7,-12.31,;34.2,-12.65,;35.36,-11.64,;36.68,-12.43,;36.33,-13.94,;34.8,-14.07,;34,-15.39,;34.91,-16.63,;36.45,-16.63,;37.22,-17.97,;36.45,-19.3,;37.22,-20.63,;38.76,-20.63,;39.52,-19.28,;41.05,-19.28,;41.81,-17.95,;41.03,-16.62,;41.79,-15.28,;39.51,-16.64,;38.76,-17.96,;34,-17.88,;32.54,-17.4,;31.21,-18.16,;31.21,-19.7,;29.87,-20.47,;28.33,-20.48,;29.1,-21.81,;29.88,-17.4,;28.55,-18.17,;29.88,-15.86,;28.54,-15.09,;28.54,-13.55,;27.2,-12.79,;25.79,-13.43,;24.75,-12.29,;25.52,-10.95,;27.03,-11.27,;31.21,-15.08,;31.21,-13.54,;32.54,-15.86,;38.09,-11.83,;39.51,-11.23,)|

Cn1cncc1-c1n(Cc2ccnc3ccc(Cl)cc23)nc2n(CC3CC3)c(=O)n(C3CC3)c(=O)c12 |(14.08,-41.22,;15.58,-41.57,;16.75,-40.56,;18.07,-41.35,;17.72,-42.85,;16.18,-42.99,;15.39,-44.3,;16.29,-45.55,;17.83,-45.55,;18.6,-46.89,;17.83,-48.21,;18.6,-49.55,;20.14,-49.55,;20.91,-48.2,;22.44,-48.19,;23.2,-46.87,;22.42,-45.54,;23.18,-44.2,;20.89,-45.55,;20.14,-46.88,;15.39,-46.8,;13.92,-46.32,;12.59,-47.08,;12.59,-48.62,;11.26,-49.39,;9.72,-49.4,;10.49,-50.73,;11.26,-46.32,;9.93,-47.09,;11.26,-44.78,;9.93,-44.01,;9.15,-42.69,;8.38,-44.02,;12.59,-44,;12.59,-42.46,;13.92,-44.78,)|

N[C@H](C[C@H](C(O)=O)c1cccc(c1)-c1ccco1)C(O)=O |r|

N[C@H](C[C@H](C(O)=O)c1ccc(NC(=O)Nc2ccccc2)cc1)C(O)=O |r|