249 SMILES Strings for Histone-lysine N-methyltransferase, H3 lysine-79 specific

Compound Name
SMILES String
NC(CCSCC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
CN(C)CC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
CC(C)N(C)CC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
CN(CCNC(=O)OCC1c2ccccc2-c2ccccc12)CC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
CN(CCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1OC([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r|
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1OC([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r|
CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r|
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r|
CC(C)N(CCCNC(=O)Nc1nc2ccc(cc2[nH]1)C(C)(C)C)CC1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r|
CC(C)(C)c1ccc(NC(=O)NCCCNC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)n2ccc3c(N)ncnc23)cc1 |r|
CC(=O)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1ccc2c(N)ncnc12 |r|
CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
CC(C)N(CC1OC([C@@H](O)C1O)n1cnc2c(N)ncnc12)C1CC(CCc2nc3ccc(cc3[nH]2)C(C)(C)C)C1 |r,wD:8.8,(-11.05,-1.3,;-9.51,-1.3,;-8.74,.03,;-8.74,-2.64,;-9.51,-3.97,;-11.05,-3.97,;-11.96,-2.72,;-13.42,-3.2,;-13.42,-4.74,;-14.67,-5.65,;-11.96,-5.22,;-11.48,-6.68,;-14.67,-2.3,;-14.67,-.76,;-16.13,-.28,;-17.04,-1.53,;-18.57,-1.69,;-19.47,-.44,;-19.19,-3.09,;-18.29,-4.34,;-16.76,-4.18,;-16.13,-2.77,;-7.2,-2.64,;-6.11,-1.55,;-5.02,-2.64,;-3.48,-2.64,;-2.71,-1.3,;-1.17,-1.3,;-.27,-2.55,;1.2,-2.07,;2.53,-2.84,;3.86,-2.07,;3.86,-.53,;2.53,.24,;1.2,-.53,;-.27,-.06,;5.2,.24,;6.53,1.01,;5.97,-1.1,;4.43,1.57,;-6.11,-3.73,)|
CC(C)N(CC1OC([C@H](O)C1O)n1cnc2c(N)ncnc12)C1CC(CCc2nc3ccc(cc3[nH]2)C(C)(C)C)C1 |r,wU:8.8,(-11.05,-1.3,;-9.51,-1.3,;-8.74,.03,;-8.74,-2.64,;-9.51,-3.97,;-11.05,-3.97,;-11.96,-2.72,;-13.42,-3.2,;-13.42,-4.74,;-14.67,-5.65,;-11.96,-5.22,;-11.48,-6.68,;-14.67,-2.3,;-14.67,-.76,;-16.13,-.28,;-17.04,-1.53,;-18.57,-1.69,;-19.47,-.44,;-19.19,-3.09,;-18.29,-4.34,;-16.76,-4.18,;-16.13,-2.77,;-7.2,-2.64,;-6.11,-1.55,;-5.02,-2.64,;-3.48,-2.64,;-2.71,-1.3,;-1.17,-1.3,;-.27,-2.55,;1.2,-2.07,;2.53,-2.84,;3.86,-2.07,;3.86,-.53,;2.53,.24,;1.2,-.53,;-.27,-.06,;5.2,.24,;6.53,1.01,;5.97,-1.1,;4.43,1.57,;-6.11,-3.73,)|
CC(C)N(CC1OC([C@@H](O)C1O)n1cnc2c(N)ncnc12)C1CC(CCc2nc3cc(c(Cl)cc3[nH]2)C(F)(F)F)C1 |r,wD:8.8,(-11.05,-1.3,;-9.51,-1.3,;-8.74,.03,;-8.74,-2.64,;-9.51,-3.97,;-11.05,-3.97,;-11.96,-2.72,;-13.42,-3.2,;-13.42,-4.74,;-14.67,-5.65,;-11.96,-5.22,;-11.48,-6.68,;-14.67,-2.3,;-14.67,-.76,;-16.13,-.28,;-17.04,-1.53,;-18.57,-1.69,;-19.47,-.44,;-19.19,-3.09,;-18.29,-4.34,;-16.76,-4.18,;-16.13,-2.77,;-7.2,-2.64,;-6.11,-1.55,;-5.02,-2.64,;-3.48,-2.64,;-2.71,-1.3,;-1.17,-1.3,;-.27,-2.55,;1.2,-2.07,;2.53,-2.84,;3.86,-2.07,;3.86,-.53,;5.2,.24,;2.53,.24,;1.2,-.53,;-.27,-.06,;5.2,-2.84,;5.2,-4.38,;6.53,-2.07,;6.53,-3.61,;-6.11,-3.73,)|
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OC=O |r|
CN(CCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1OC(C(O)[C@@H]1O)n1ccc2c(N)ncnc12 |r|
CC(C)N(C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)C4CC(C4)CCc5[nH]c6ccc(cc6n5)C(C)(C)C
COc1cc2nc(nc(NCCCCCN3CCCC3)c2cc1OC)N1CCCC1
CC(C)[N@](CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cc(c4c3ncnc4N)Br)O)O
CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O
N[C@@H](CCCN(CCI)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4N)O)O
c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)N
Clc1ccccc1-n1ccc2ccc(NC(=O)NCC(=O)NCCCN[C@@H]3CCCN(C3)c3ncnc4[nH]ccc34)cc12 |r|
Clc1ccccc1-n1ccc2ccc(NC(=O)NCC(=O)NCCCCN[C@@H]3CCCN(C3)c3ncnc4[nH]ccc34)cc12 |r|
CN(CCCNC(=O)CNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1)[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12 |r|
CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(-c3cccnc3C)c2c1)[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12 |r,wU:30.32,(40.26,-16.4,;40.26,-17.94,;41.59,-18.71,;42.93,-17.94,;44.26,-18.71,;45.59,-17.94,;46.93,-18.71,;46.93,-20.25,;48.26,-17.94,;49.59,-18.71,;50.93,-17.94,;50.93,-16.4,;52.26,-18.71,;53.6,-17.95,;53.59,-16.41,;54.92,-15.64,;56.26,-16.41,;57.73,-15.93,;58.64,-17.18,;60.18,-17.18,;57.73,-18.43,;58.21,-19.89,;57.17,-21.03,;57.65,-22.5,;59.16,-22.82,;60.19,-21.66,;59.71,-20.2,;60.74,-19.06,;56.26,-17.95,;54.93,-18.72,;38.93,-18.71,;37.59,-17.93,;36.26,-18.71,;36.26,-20.25,;37.59,-21.01,;38.93,-20.24,;37.59,-22.55,;38.93,-23.31,;38.93,-24.86,;37.6,-25.63,;36.26,-24.86,;34.8,-25.34,;33.89,-24.1,;34.79,-22.85,;36.26,-23.32,)|
NC(=O)CNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1
CN[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12 |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
COC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC)ccc2[nH]1
c1cc(cc(c1)C(=O)N)CCN(CCC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:22.24,5.4,7.12,wD:24.27,10.11,8.8,(-3.22,.18,;-1.89,.95,;-1.89,2.49,;-.55,.18,;.78,.95,;2.11,.18,;3.36,1.09,;4.61,.18,;4.13,-1.28,;4.9,-2.61,;2.59,-1.28,;1.82,-2.61,;5.38,1.52,;4.47,2.76,;5.38,4.01,;6.84,3.53,;8.17,4.3,;8.17,5.84,;9.51,3.53,;9.51,1.99,;8.17,1.22,;6.84,1.99,;-.55,-1.36,;.54,-2.44,;-.55,-3.53,;-.55,-5.07,;-1.89,-5.84,;-3.22,-5.07,;-3.24,-3.61,;-4.89,-3.22,;-5.66,-1.89,;-7.2,-1.89,;-7.97,-3.22,;-7.2,-4.56,;-5.66,-4.56,;-4.63,-5.7,;-7.97,-.55,;-8.74,.78,;-9.51,-.55,;-7.2,.78,;-1.64,-2.44,)|
[H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@H](C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C(C)C |r|
[H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@H](C)NC1CC(CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:3.8,18.21,wD:4.4,6.7,1.0,(13.46,-41.16,;13.46,-42.7,;14.7,-41.79,;15.95,-42.69,;15.48,-44.16,;16.39,-45.4,;13.94,-44.16,;13.04,-45.41,;17.42,-42.21,;17.89,-40.74,;19.42,-40.74,;19.91,-42.2,;21.32,-42.83,;22.57,-41.91,;21.49,-44.35,;20.24,-45.27,;18.83,-44.64,;18.67,-43.11,;12.07,-42.05,;12.13,-40.51,;10.63,-42.59,;9.53,-41.5,;9.52,-39.96,;7.98,-39.97,;6.88,-38.89,;7.27,-37.4,;6.18,-36.33,;6.4,-34.81,;5.03,-34.13,;4.62,-32.65,;3.14,-32.26,;2.06,-33.37,;2.47,-34.84,;3.95,-35.22,;4.66,-36.58,;2.72,-30.78,;1.28,-31.3,;1.55,-29.79,;3.8,-29.69,;7.99,-41.52,)|
[H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@H](C)N(C1CCC1)C1CC(CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:3.8,18.21,wD:4.4,6.7,1.0,(58.79,-35.33,;58.79,-36.88,;60.04,-35.97,;61.29,-36.87,;60.81,-38.34,;61.72,-39.57,;59.27,-38.34,;58.38,-39.59,;62.75,-36.39,;63.22,-34.92,;64.76,-34.92,;65.24,-36.38,;66.65,-37,;67.9,-36.09,;66.82,-38.53,;65.58,-39.44,;64.17,-38.81,;64,-37.29,;57.4,-36.23,;57.47,-34.69,;55.96,-36.77,;54.86,-35.68,;54.86,-34.14,;53.31,-34.15,;53.32,-35.69,;55.96,-38.31,;54.87,-39.4,;55.97,-40.49,;55.97,-42.03,;54.64,-42.8,;54.64,-44.33,;53.4,-45.24,;53.88,-46.7,;53.12,-48.02,;53.88,-49.35,;55.42,-49.34,;56.18,-48.02,;55.41,-46.7,;55.89,-45.24,;53.11,-50.67,;54.44,-51.44,;53.11,-52.2,;51.58,-50.68,;57.06,-39.4,)|
CC(C)[N@](CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
[H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@H](C)N(C1CC(CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1)C1CC(CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:3.8,18.21,wD:4.4,6.7,1.0,(35.12,-40.86,;35.12,-42.41,;36.37,-41.49,;37.62,-42.4,;37.14,-43.88,;38.06,-45.11,;35.6,-43.88,;34.7,-45.13,;39.09,-41.92,;39.56,-40.45,;41.1,-40.44,;41.59,-41.91,;43,-42.53,;44.25,-41.62,;43.17,-44.06,;41.92,-44.98,;40.51,-44.35,;40.34,-42.82,;33.72,-41.76,;33.79,-40.21,;32.28,-42.3,;32.28,-43.85,;31.19,-44.94,;32.28,-46.04,;32.28,-47.58,;30.95,-48.35,;30.95,-49.89,;29.71,-50.79,;30.2,-52.26,;29.43,-53.58,;30.2,-54.91,;31.74,-54.91,;32.5,-53.58,;31.73,-52.26,;32.21,-50.79,;29.42,-56.24,;30.75,-57.01,;29.42,-57.78,;27.89,-56.25,;33.38,-44.94,;31.18,-41.21,;31.17,-39.66,;29.62,-39.67,;28.53,-38.59,;28.91,-37.1,;27.82,-36.02,;28.04,-34.5,;26.67,-33.81,;26.26,-32.33,;24.77,-31.94,;23.69,-33.05,;24.1,-34.52,;25.59,-34.91,;26.29,-36.27,;24.35,-30.46,;22.9,-30.97,;23.18,-29.46,;25.44,-29.36,;29.63,-41.22,)|
N[C@@H](CCCN(CCI)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12)C(O)=O |r|
CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CN(CCI)CCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12 |r|
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC=C)ncnc12 |r|
CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CN(CCCNC(=O)Nc2ccc(cc2)C(C)(C)C)C(C)C)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)Nc2cccc3ccccc23)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(F)cc2F)[C@@H](O)[C@H]1O |r|
CCc1cccc(NC(=O)NCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)c1 |r|
CCc1ccccc1NC(=O)NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(I)cc2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(Br)cc2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(Cl)cc2)[C@@H](O)[C@H]1O |r|
CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(cc2)C(C)(C)C)[C@@H](O)[C@H]1O |r|
CC(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)cc1 |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCCNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O |r|
c1ccc(cc1)NC(=O)NCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)NC2CCCCC2)[C@@H](O)[C@H]1O |r|
CCCNC(=O)NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)NCc2ccco2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)NCc2ccccc2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCOC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCCC(=O)Nc2ccccc2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)c2ccc3ccccc3c2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)c2ccccc2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)Cc2ccccc2)[C@@H](O)[C@H]1O |r|
CC(C)N(CCCNC(=O)OCc1ccccc1)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
CCOC(=O)NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCCNC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNCCCNC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O |r|
CC(C)(C)OC(=O)NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Nc1cccc(CN(CC=C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)c1 |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNCc2ccco2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNCc2cccs2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNCc2ccncc2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNCc2ccccn2)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCc2ccccc2)[C@@H](O)[C@H]1O
Nc1cccc(SC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)c1 |r|
C#CCNC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCO)[C@@H](O)[C@H]1O
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCCC(O)=O)[C@@H](O)[C@H]1O
NCCCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
NCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12)C(O)=O |r|
CC(C)(C)CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
CC(C)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
CC(C)(C)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
CCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
CC(C)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]1O |r|
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC3CC3)ncnc12)C(O)=O |r|
N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC=C)ncnc12)C(O)=O |r|
CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccnc(c1)N1CCN(C)CC1
CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(C)CC1
CC(C)n1ncc2c(cc(cc12)-c1ccc(nc1)N1CCN(C)CC1)C(=O)NCc1c(C)cc(C)[nH]c1=O
c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N)Br
Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
CC(C)(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)cc1 |r|
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC1=C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r,t:23|
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
CC(C)(C)c1ccc(cc1)NC(=O)NCCCN(C)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CC(C)N(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C1CC(CCc2nc3ccc(cc3[nH]2)C(C)(C)C)C1 |r,wU:7.12,5.4,wD:10.11,8.8,(17.44,-23.16,;18.74,-23.98,;20.1,-23.26,;18.69,-25.52,;19.97,-26.37,;21.35,-25.69,;21.85,-24.23,;23.39,-24.25,;23.84,-25.72,;25.3,-26.21,;22.59,-26.61,;22.57,-28.15,;24.31,-23.01,;23.41,-21.76,;24.32,-20.51,;25.79,-20.99,;27.12,-20.22,;27.11,-18.68,;28.45,-20.99,;28.46,-22.54,;27.12,-23.31,;25.79,-22.54,;17.35,-26.28,;15.88,-25.87,;15.47,-27.36,;14.13,-28.12,;12.8,-27.34,;11.46,-28.11,;11.51,-29.65,;10.06,-30.17,;9.48,-31.58,;7.97,-31.79,;7.02,-30.57,;7.61,-29.15,;9.13,-28.95,;9.99,-27.68,;5.48,-30.57,;4.71,-29.24,;4.71,-31.91,;3.94,-30.56,;16.95,-27.77,)|
CN(C)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
CC(C)N(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
N[C@@H](CCN(CCI)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
CN(CCCNC(=O)OCC1c2ccccc2-c2ccccc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)ncnc12 |r|
C(=C/c1nn2c(nnc2s1)-c1ccccc1)\c1ccco1
Cc1cccc(c1)-c1nnc2sc(\C=C\c3ccco3)nn12
CN(C)c1ccc(cc1)-c1nnc2sc(\C=C\c3ccco3)nn12
C(=C/c1nn2c(nnc2s1)-c1ccncc1)\c1ccco1
NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
COc1ccccc1-c1nnc2sc(\C=C\c3ccco3)nn12
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
Nc1[nH]c2ccc(OCc3ccccc3)cc2c1C#N
CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12
Cn1c(N)c(C#N)c2cc(OCc3ccccc3)ccc12
Cn1c(N)c(C#N)c2cc(OCc3cccc(N)c3)ccc12
NCC(=O)Nc1ccc(Oc2ccc3n(CC4CC4)c(N)c(C#N)c3c2)cc1
N[C@H](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1 |r|
c1cc(ccc1NC(=O)[C@H](CO)N)Oc2ccc3c(c2)c(c([nH]3)N)C#N
Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12
Fc1cccc(c1)-c1nn2c(Cn3nnc4ccccc34)nnc2s1
Cc1ccc(cc1C)-c1nn2c(Cn3cnc4ccccc34)nnc2s1
Brc1cccc(c1)-c1nn2c(Cn3cnc4ccccc34)nnc2s1
C(c1nn2c(Cn3nnc4ccccc34)nnc2s1)c1ccccc1
CC(C)(C)c1ccc(cc1)-c1nn2c(Cn3nnc4ccccc34)nnc2s1
C(c1nnc2sc(nn12)-c1ccc2OCCOc2c1)n1nnc2ccccc12
C(c1nnc2sc(nn12)-c1ccc2OCOc2c1)n1nnc2ccccc12
COc1cccc(c1)-c1nn2c(Cn3nnc4ccccc34)nnc2s1
Fc1ccc(cc1)-c1nn2c(Cn3nnc4ccccc34)nnc2s1
Cc1cc(Nc2ccc3nc(C)cc(O)c3c2)nc(Nc2ccc3nc(C)cc(O)c3c2)n1
Cc1cc(N)c2cc(Nc3ccnc(Nc4ccc5nc(C)cc(N)c5c4)n3)ccc2n1
COc1cc(C)nc2ccc(Nc3cc(C)nc(Nc4ccc5nc(C)cc(OC)c5c4)n3)cc12
Cc1cc(Nc2ccc3nc(C)cc(N)c3c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1
Cc1cc(N)c2cc(Nc3cc(Nc4ccc5nc(C)cc(N)c5c4)ncn3)ccc2n1
CC(CNC(=O)Nc1ccc(cc1)C(C)(C)C)CN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
COc1nc(Nc2cc(ccc2N[C@@H](c2cccc(Cl)c2F)c2ncccc2F)S(C)(=O)=O)nc(OC)n1 |r|
NS(=O)(=O)c1ccc(NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
CS(=O)(=O)c1ccc(NC(c2cccc(Cl)c2)c2ccccn2)c(c1)[N+]([O-])=O
CS(=O)(=O)c1ccc(N[C@H](c2cccc(Cl)c2)c2ccccn2)c(Nc2ncccn2)c1 |r|
CS(=O)(=O)c1ccc(N[C@H](c2ccccn2)c2cccc(Cl)c2F)c(Nc2ncccn2)c1 |r|
CS(=O)(=O)c1ccc(N[C@H](c2ccccn2)c2cccc(Cl)c2F)c(Nc2nccc(n2)C(N)=O)c1 |r|
COc1nc(nc(n1)N2CCNCC2)Nc3cc(ccc3N[C@@H](c4cccc5c4OC(O5)(F)F)c6c(cccn6)Cl)S(=O)(=O)C
COc1nc(nc(n1)Nc2cc(ccc2N[C@@H](c3cccc4c3OC(O4)(F)F)c5c(cccn5)Cl)S(=O)(=O)N)N
CS(=O)(=O)c1ccc(N[C@@H](c2cccc(Cl)c2F)c2ncccc2F)c(Nc2ncccn2)c1 |r|
CS(=O)(=O)c1ccc(c(c1)Nc2ncccn2)N[C@@H](c3cccc(c3)Cl)c4ccccn4
COc1nc(Nc2cc(ccc2N[C@@H](c2cccc3OC(F)(F)Oc23)c2ncccc2Cl)S(C)(=O)=O)nc(OC)n1 |r|
c1cc(cc(c1)C(=O)N)C#C[C@@H](CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CN(c1ccc2c(c1)c(ccn2)OC)c3c(cccc3Cl)Cl
Cc1ncc(cn1)C#CCN(c1ccc2ncn(C)c(=O)c2c1)c1c(Cl)cccc1Cl
Cn1cnc2ccc(cc2c1=O)N(CC#Cc1cccnc1)c1c(Cl)cccc1Cl
Nc1ncnc2ccc(cc12)N(CC#CC(O)c1nccn1CCO)c1c(Cl)cccc1Cl
Cc1ccc(nc1)C#CCN(c1ccc2ncnc(N)c2c1)c1c(Cl)cccc1Cl
CN(c1ccc2ncccc2c1)c1c(Cl)cccc1Cl
CC(=O)Nc1cncc(c1)-c1cc(c[nH]1)C(=O)c1c(Cl)cccc1Cl
Nc1ncnc2ccc(cc12)N(CC#C)c1c(Cl)cccc1Cl
CNC(=O)c1cc(c[nH]1)C(=O)c2c(cccc2Cl)Cl
c1cc(c(c(c1)Cl)C(=O)c2ccc3c(c2)cccn3)Cl
Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Br)c(C#N)c12 |r|
NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 |r|
c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)F
C#Cc1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
Nc1ncnc2n(nc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N)C#N
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Cl)c2c(N)ncnc12 |r|
Nc1ncnc2n(cc(C#N)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Nc1ncnc2n(cc(-c3ncco3)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
CNc1ccnc(Nc2ccc3sc(Cl)c(-c4cc(cnc4Cl)-c4c(C)ncn(C)c4=O)c3c2)n1 |(34.66,-43.04,;33.33,-43.82,;33.34,-45.35,;34.68,-46.12,;34.68,-47.66,;33.35,-48.43,;32.02,-47.66,;30.69,-48.43,;29.36,-47.67,;29.35,-46.12,;28.02,-45.36,;26.69,-46.13,;25.23,-45.65,;24.32,-46.89,;22.78,-46.88,;25.22,-48.14,;24.74,-49.6,;23.23,-49.91,;22.75,-51.37,;23.77,-52.52,;25.29,-52.2,;25.76,-50.74,;27.27,-50.42,;21.24,-51.68,;20.76,-53.14,;21.78,-54.29,;19.25,-53.46,;18.22,-52.31,;18.71,-50.84,;17.68,-49.69,;20.22,-50.53,;20.7,-49.07,;26.69,-47.67,;28.02,-48.44,;32.01,-46.13,)|
CNc1ccnc(Nc2ccc3cc(C)n(-c4cccnc4Cl)c3c2)n1 |(40.94,-15.9,;39.61,-16.67,;39.62,-18.21,;40.96,-18.98,;40.97,-20.52,;39.63,-21.29,;38.31,-20.53,;36.97,-21.3,;35.64,-20.53,;35.63,-18.98,;34.3,-18.22,;32.97,-18.99,;31.51,-18.51,;30.6,-19.76,;29.06,-19.76,;31.5,-21,;31.03,-22.47,;29.52,-22.78,;29.04,-24.24,;30.07,-25.39,;31.58,-25.07,;32.06,-23.61,;33.56,-23.28,;32.97,-20.53,;34.3,-21.3,;38.29,-18.99,)|
Clc1ccccc1-c1nnnn1CC(=O)NNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1
CCNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1
Cc1cc2ccc(Nc3nc(=O)cc[nH]3)cc2n1-c1cccnc1Cl |(1.3,-32.33,;2.84,-32.33,;3.75,-31.09,;5.21,-31.57,;6.54,-30.79,;7.87,-31.56,;7.88,-33.11,;9.21,-33.87,;10.55,-33.1,;10.53,-31.57,;11.87,-30.8,;11.87,-29.26,;13.2,-31.57,;13.2,-33.11,;11.87,-33.88,;6.54,-33.88,;5.21,-33.11,;3.74,-33.58,;3.27,-35.04,;1.76,-35.36,;1.28,-36.82,;2.31,-37.97,;3.82,-37.64,;4.3,-36.18,;5.8,-35.86,)|
Cc1cc2ccc(Nc3cccnn3)cc2n1-c1cccnc1Cl |(13.78,-32.25,;15.32,-32.25,;16.23,-31,;17.69,-31.48,;19.02,-30.71,;20.36,-31.47,;20.36,-33.02,;21.7,-33.79,;23.03,-33.02,;24.36,-33.79,;25.69,-33.01,;25.69,-31.47,;24.35,-30.7,;23.02,-31.48,;19.02,-33.79,;17.69,-33.02,;16.22,-33.5,;15.75,-34.96,;14.24,-35.28,;13.76,-36.74,;14.79,-37.89,;16.3,-37.56,;16.78,-36.1,;18.28,-35.78,)|
CNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4ccccc4)c3c2)n1 |(17.24,-40.96,;15.91,-41.73,;15.92,-43.27,;17.27,-44.04,;17.27,-45.58,;15.94,-46.35,;14.61,-45.59,;13.28,-46.36,;11.94,-45.59,;11.93,-44.04,;10.6,-43.28,;9.27,-44.05,;7.81,-43.57,;6.9,-44.82,;5.36,-44.82,;7.8,-46.06,;7.33,-47.53,;8.36,-48.67,;7.89,-50.13,;6.37,-50.45,;5.34,-49.31,;5.82,-47.84,;4.79,-46.7,;3.29,-47.01,;2.26,-45.86,;.76,-46.18,;.28,-47.64,;1.31,-48.79,;2.82,-48.47,;9.27,-45.59,;10.6,-46.36,;14.6,-44.05,)|
CNc1ccnc(Nc2ccc3cc(C)n(-c4ccccc4Oc4cnc5n(C)cnc5c4)c3c2)n1 |(29.26,-10.25,;27.93,-11.02,;27.94,-12.56,;29.28,-13.33,;29.28,-14.87,;27.95,-15.64,;26.62,-14.88,;25.29,-15.64,;23.96,-14.88,;23.95,-13.33,;22.62,-12.56,;21.29,-13.34,;19.82,-12.85,;18.9,-14.1,;17.36,-14.08,;19.8,-15.36,;19.31,-16.81,;20.33,-17.95,;19.85,-19.4,;18.34,-19.72,;17.32,-18.56,;17.81,-17.11,;16.79,-15.96,;15.29,-16.26,;14.81,-17.71,;13.31,-18.01,;12.29,-16.86,;10.74,-16.84,;9.83,-18.07,;10.28,-15.37,;11.54,-14.47,;12.78,-15.39,;14.28,-15.1,;21.28,-14.89,;22.62,-15.65,;26.61,-13.34,)|
c1ccc(c(c1)OCc2nnnn2CC(=O)NNC(=O)Nc3ccc(cc3)Cl)Cl
Clc1ccc(NC(=O)NNC(=O)Cn2nnc(COc3ccccc3Cl)n2)cc1
Cc1cc2ccc(NC3=NC(=O)CN3)cc2n1-c1cccnc1Cl |t:8,(27.3,-32.29,;28.84,-32.29,;29.74,-31.05,;31.2,-31.52,;32.53,-30.75,;33.87,-31.51,;33.87,-33.06,;35.21,-33.83,;36.54,-33.06,;36.7,-31.52,;38.2,-31.19,;38.83,-29.79,;38.98,-32.53,;37.95,-33.67,;32.54,-33.83,;31.2,-33.06,;29.74,-33.54,;29.26,-35,;27.76,-35.31,;27.28,-36.78,;28.31,-37.93,;29.82,-37.6,;30.29,-36.14,;31.8,-35.82,)|
Cc1cc2ccc(Nc3nccc(N)n3)cc2n1-c1cccnc1Cl |(14.33,-21.14,;15.87,-21.14,;16.78,-19.9,;18.24,-20.38,;19.57,-19.6,;20.9,-20.37,;20.91,-21.92,;22.24,-22.68,;23.58,-21.91,;24.9,-22.68,;26.24,-21.91,;26.23,-20.37,;24.89,-19.6,;24.88,-18.06,;23.56,-20.38,;19.57,-22.69,;18.24,-21.92,;16.77,-22.39,;16.3,-23.85,;14.79,-24.17,;14.31,-25.63,;15.34,-26.78,;16.85,-26.45,;17.32,-24.99,;18.83,-24.67,)|
CNc1ccnc(Nc2ccc3cc(C)n(-c4cc(cnc4Cl)-c4c(C)ccn(C)c4=O)c3c2)n1 |(56.02,-27.64,;54.69,-28.42,;54.7,-29.96,;56.04,-30.73,;56.05,-32.27,;54.71,-33.04,;53.39,-32.27,;52.05,-33.04,;50.72,-32.27,;50.71,-30.72,;49.38,-29.96,;48.05,-30.74,;46.59,-30.26,;45.68,-31.5,;44.14,-31.5,;46.58,-32.75,;46.11,-34.21,;44.6,-34.53,;44.12,-35.99,;45.15,-37.14,;46.66,-36.81,;47.14,-35.35,;48.64,-35.03,;42.63,-36.31,;42.15,-37.77,;43.18,-38.92,;40.64,-38.08,;39.61,-36.93,;40.1,-35.47,;39.07,-34.32,;41.6,-35.16,;42.08,-33.69,;48.05,-32.27,;49.38,-33.05,;53.37,-30.73,)|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNCc2ccc(o2)-c2cc(ccc2Cl)C(F)(F)F)[C@@H](O)[C@H]1O
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNCc2ccc(OCC(=O)Nc3ccccn3)cc2)[C@@H](O)[C@H]1O
N[C@@H](Cc1ccc(cc1)C(=O)c1ccccc1)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 |r|
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNCc2ccc(OCC(=O)Nc3nccs3)cc2)[C@@H](O)[C@H]1O
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CNCc2ccc(OCc3ccccc3)cc2)[C@@H](O)[C@H]1O
N[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Cc1ccc(NC(=O)c2ncn(CC(=O)NCc3nc4ccccc4[nH]3)n2)cc1C
Cc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4OCOc4c3)n2)cc1C
O=C(Nc1ccn(CCCNCc2ccc3OCOc3c2)c(=O)n1)OCc1ccccc1
O=C(Nc1ccn(CCCN2CCC(CC2)c2ccccc2)c(=O)n1)OCc1ccccc1
Cc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4[nH]ncc4c3)n2)cc1C
Cc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4c(N)nccc4c3)n2)cc1C
Cc1ccc(NC(=O)c2ncn(CC(=O)NCCn3ccc4c(N)ncnc34)n2)cc1C
Cc1ccc(NC(=O)c2ncn(CC(=O)NCCn3cnc4[nH]ccc4c3=O)n2)cc1C
CC(C)(C)c1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4OCOc4c3)n2)cc1
CC(C)(C)c1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4[nH]ncc4c3)n2)cc1
CC(C)(C)c1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4c(N)nccc4c3)n2)cc1
CC(C)(C)c1ccc(NC(=O)c2ncn(CC(=O)NCCn3ccc4c(N)ncnc34)n2)cc1
O=C(Cn1cnc(n1)C(=O)NC1CCCCC1)NCc1ccc2OCOc2c1
O=C(Cn1cnc(n1)C(=O)NC1CCCCC1)NCc1ccc2[nH]ncc2c1
Nc1nccc2cc(CNC(=O)Cn3cnc(n3)C(=O)NC3CCCCC3)ccc12
Nc1ncnc2n(CCNC(=O)Cn3cnc(n3)C(=O)NC3CCCCC3)ccc12
Cc1ccc2nc(NC(=O)c3ncn(CC(=O)NCc4ccc5OCOc5c4)n3)[nH]c2c1
Nc1cccc2c(cccc12)S(=O)(=O)NCc1ccccc1
CN1CCN(CC1)c1ccc(cc1NC(=O)c1cc(N)c(F)c(C)c1Cl)-n1cc(nn1)C(=O)NCCCN1CCOCC1
CN(C)C(=O)c1ccc(cc1)-c1cc(Nc2ncnc(Cl)c2N)c(cc1F)N1CCN(C)CC1
COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CCCc4ccccc4)CC3)c2cc1OC
COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCCN(C)C)nc2cc1OCc1ccccc1
N[C@@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
N[C@H](CC[C@H](N)C(O)=O)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12 |r|
N[C@@H](CCCN(CCI)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C(O)=O |r|
CNc1ncnc2n(cnc12)[C@H]1O[C@@H](CN(CCI)CCC[C@H](N)C(O)=O)[C@H](O)[C@@H]1O |r|
N[C@@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cc(Br)c2c(N)ncnc12)C(O)=O |r|
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cc(Br)c2c(N)ncnc12 |r|
N[C@@H](CCSC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cc(C#N)c2c(N)ncnc12)C(O)=O |r|
CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(-c3cccnc3)c2c1)[C@@H]1CCCC(C1)c1ncnc2[nH]ccc12 |r|
CC(C)(C)c1ccc(CC(=O)c2ncn(CC(=O)NCCn3ccc4c(N)ncnc34)n2)cc1
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1ccc2c(N)ncnc12 |r|
CC(C)N(C[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)n1cnc2c(N)ncnc12)C1CC(CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:5.4,7.12,wD:8.8,10.11,(-4.59,1.12,;-3.05,1.12,;-2.28,2.45,;-2.28,-.21,;-3.05,-1.55,;-4.59,-1.55,;-5.62,-.4,;-7.02,-1.03,;-6.86,-2.56,;-7.95,-3.65,;-5.35,-2.88,;-4.59,-4.21,;-8.29,-.15,;-8.4,1.38,;-9.89,1.75,;-10.71,.44,;-12.23,.17,;-13.22,1.35,;-12.75,-1.29,;-11.75,-2.46,;-10.24,-2.19,;-9.71,-.73,;-.74,-.21,;.37,.89,;1.46,-.2,;3,-.2,;3.77,1.14,;5.31,1.14,;6.22,2.38,;7.68,1.91,;9.01,2.67,;10.34,1.9,;10.35,.37,;9.02,-.4,;7.68,.37,;6.22,-.11,;11.68,2.67,;11.68,4.21,;12.45,1.34,;13.22,2.67,;.35,-1.3,)|
CNc1ncnc2n(cnc12)[C@H]1O[C@@H](CSCC[C@H](N)C(O)=O)[C@H](O)[C@@H]1O |r|
COc1cc(ccc1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O)[C@H]1Oc2c(cc(CCCO)cc2O)[C@@H]1CO |r|
CC(C)N(C[C@H]1C[C@H]([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12)[C@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:7.12,5.4,24.27,wD:10.11,8.8,22.24,(-4.23,1.42,;-3.15,2.51,;-3.54,4,;-1.66,2.11,;-.57,3.2,;.92,2.8,;2.16,3.71,;3.41,2.8,;2.93,1.34,;3.7,0,;1.39,1.34,;.62,0,;4.9,3.2,;5.45,4.64,;6.99,4.56,;7.39,3.07,;8.76,2.37,;10.09,3.14,;8.84,.83,;7.55,-.01,;6.18,.69,;6.1,2.23,;-1.26,.62,;-2.03,-.71,;-.67,-1.49,;-.28,-2.98,;-1.36,-4.07,;-2.85,-3.67,;-3.4,-2.23,;-4.94,-2.31,;-6.03,-1.22,;-7.52,-1.63,;-7.91,-3.11,;-6.82,-4.2,;-5.34,-3.8,;-4.05,-4.64,;-8.61,-.54,;-10.09,-.94,;-8.21,.95,;-9.69,.55,;.1,-.16,)|
CC(C)N(C[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)c1ccc2c(N)ncnn12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:10.11,8.8,22.24,24.27,wD:7.12,5.4,(-4.23,1.42,;-3.15,2.51,;-3.54,4,;-1.66,2.11,;-.57,3.2,;.92,2.8,;2.16,3.71,;3.41,2.8,;2.93,1.34,;3.7,0,;1.39,1.34,;.62,0,;4.9,3.2,;5.45,4.64,;6.99,4.56,;7.39,3.07,;8.76,2.37,;10.09,3.14,;8.84,.83,;7.55,-.01,;6.18,.69,;6.1,2.23,;-1.26,.62,;-2.03,-.71,;-.67,-1.49,;-.28,-2.98,;-1.36,-4.07,;-2.85,-3.67,;-3.4,-2.23,;-4.94,-2.31,;-6.03,-1.22,;-7.52,-1.63,;-7.91,-3.11,;-6.82,-4.2,;-5.34,-3.8,;-4.05,-4.64,;-8.61,-.54,;-10.09,-.94,;-8.21,.95,;-9.69,.55,;.1,-.16,)|
CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1C[C@](O)([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12 |r|
CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1C[C@H]([C@H](O)[C@@H]1O)c1cnn2c(N)ccnc12 |r|
CC(C)N(C[C@H]1C[C@H]([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12)[C@@H]1C[C@H](CCc2nc3cc(ccc3[nH]2)C(C)(C)C)C1 |r,wU:7.12,5.4,22.24,24.27,wD:10.11,8.8,(-4.23,1.42,;-3.15,2.51,;-3.54,4,;-1.66,2.11,;-.57,3.2,;.92,2.8,;2.16,3.71,;3.41,2.8,;2.93,1.34,;3.7,0,;1.39,1.34,;.62,0,;4.9,3.2,;5.45,4.64,;6.99,4.56,;7.39,3.07,;8.76,2.37,;10.09,3.14,;8.84,.83,;7.55,-.01,;6.18,.69,;6.1,2.23,;-1.26,.62,;-2.03,-.71,;-.67,-1.49,;-.28,-2.98,;-1.36,-4.07,;-2.85,-3.67,;-3.4,-2.23,;-4.94,-2.31,;-6.03,-1.22,;-7.52,-1.63,;-7.91,-3.11,;-6.82,-4.2,;-5.34,-3.8,;-4.05,-4.64,;-8.61,-.54,;-10.09,-.94,;-8.21,.95,;-9.69,.55,;.1,-.16,)|
CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1C[C@H]([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12 |r|
CC(C)N(CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C[C@H]1C[C@H]([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12 |r,TLB:18:13:20:17.19.16,18:17:20:12.14.13,THB:16:15:12:18.17.19,16:17:12:20.15.14|
CN(CCCNC(=O)Nc1ccccc1)C[C@H]1C[C@H]([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12 |r|
Nc1ncnn2c(ccc12)[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O |r|
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1C[C@H]([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12 |r|
CCN(CCNC(=O)Nc1ccc(cc1)C(C)(C)C)c1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1
Cc1cc(Nc2ccc3nc(C)cc(N)c3c2)nc(NCCCCCCNC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)n1
Brc1ccc(NC(=O)COC(=O)c2cc(n[nH]2)-c2ccoc2)cc1
CC(C)CCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(cn1CC1CCCCC1)-c1ccccc1 |r|
CN(C)C1CCC(CC1)C1(C)Oc2c(O1)c(C)c(cc2Br)C(=O)NCc1c(C)cc(C)[nH]c1=O |(2.94,-8.67,;1.46,-8.27,;.37,-9.36,;1.06,-6.79,;2.15,-5.7,;1.75,-4.21,;.26,-3.81,;-.83,-4.9,;-.43,-6.39,;-.14,-2.32,;1.4,-2.32,;-1.67,-2.17,;-1.99,-.66,;-.66,.11,;.49,-.92,;-.66,1.66,;.67,2.43,;-2,2.43,;-3.34,1.66,;-3.34,.11,;-4.67,-.66,;-2,3.97,;-3.33,4.74,;-.66,4.74,;-.66,6.28,;.67,7.05,;.67,8.59,;-.66,9.36,;2,9.36,;3.34,8.59,;4.67,9.36,;3.34,7.05,;2,6.28,;2,4.74,)|
CN(C)[C@H]1CC[C@@H](CC1)[C@@]1(C)Oc2c(O1)c(C)c(cc2Cl)C(=O)NCc1c(C)cc(C)[nH]c1=O |r,wU:6.6,wD:9.10,3.2,(5.78,-4.8,;4.69,-5.89,;5.09,-7.38,;3.2,-5.49,;2.8,-4.01,;1.32,-3.61,;.23,-4.7,;.63,-6.18,;2.11,-6.58,;-1.26,-4.3,;-2.03,-5.63,;-2.79,-4.14,;-3.11,-2.63,;-1.78,-1.86,;-.63,-2.89,;-1.78,-.32,;-.44,.45,;-3.11,.45,;-4.45,-.32,;-4.45,-1.86,;-5.78,-2.63,;-3.11,1.99,;-4.45,2.76,;-1.78,2.76,;-1.78,4.3,;-.44,5.07,;-.44,6.61,;-1.78,7.38,;.89,7.38,;2.22,6.61,;3.56,7.38,;2.22,5.07,;.89,4.3,;.89,2.76,)|
CC(C)(C)c1ccc(cc1)NC(=O)NCCCNC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cc(c4c3ncnc4N)Br)O)O
Cc1ccc(cc1)NC(=O)NCCC[N@](C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C(C)C
CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n(ncc12)C(C)C)-c1ccc(nc1)N1CCN(CC1)C(C)C