752 SMILES Strings for Myeloperoxidase

Compound Name
SMILES String
CC[C@@H](N)c1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r,$;;;;;;;;;;;;;;;;HN;;;;;;$|
CC(N)c1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;;;;;;;;;;;;;;;HN;;;;;;$|
C[C@@H](N)c1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r,$;;;;;;;;;;;;;;;HN;;;;;;$|
C[C@H](N)c1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r,$;;;;;;;;;;;;;;;HN;;;;;;$|
CNC(C)c1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;HN;;;;;;;;;;;;;;;HN;;;;;;$|
CCNCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;;HN;;;;;;;;;;;;;;HN;;;;;;$|
NCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;;;;;;;;;;;;;;HN;;;;;;$|
CNCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;HN;;;;;;;;;;;;;;HN;;;;;;$|
O=c1[nH]c(=S)n(Cc2ccccc2CNCC2CCC2)c2cc[nH]c12 |$;;;;;;;;;;;;;;HN;;;;;;;;;HN;$|
O=c1[nH]c(=S)n(Cc2ccccc2CNC2CCC2)c2cc[nH]c12 |$;;;;;;;;;;;;;;HN;;;;;;;;HN;$|
O=c1[nH]c(=S)n(Cc2ccccc2CNC2CCCC2)c2cc[nH]c12 |$;;;;;;;;;;;;;;HN;;;;;;;;;HN;$|
CC(C)CNCc1ccccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;;;;HN;;;;;;;;;;;;;HN;;;;;;$|
CC(C)NCc1ccccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |$;;;HN;;;;;;;;;;;;;HN;;;;;;$|
NCc1cc(ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S)C(F)(F)F |$;;;;;;;;;;;;;HN;;;;;;;;;;$|
CNCc1cc(ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S)C(F)(F)F |$;HN;;;;;;;;;;;;;HN;;;;;;;;;;$|
Nc1cc(Cc2ccccc2)c2nn[nH]c2n1
Nc1cc(Cc2cccc(Cl)c2)c2nn[nH]c2n1
COc1ccc(Cc2cc(N)nc3[nH]nnc23)cc1
Nc1cc(Cc2ccccc2Cl)c2nn[nH]c2n1
Nc1cc(Cc2ccc3ccccc3c2)c2nn[nH]c2n1
Cc1cccc(Cc2cc(N)nc3[nH]nnc23)c1
Nc1cc(Cc2cc(ccc2F)C#N)c2nn[nH]c2n1
Cc1cccc(Cc2cc(N)nc3[nH]nnc23)c1F
COc1cc(C)ccc1Cc1cc(N)nc2[nH]nnc12
Nc1cc(Cc2ccc(cc2)-n2cccn2)c2nn[nH]c2n1
CC(C)(C)OC(=O)N1CCCc2cc(Cc3cc(N)nc4[nH]nnc34)ccc12
Nc1cc(Cc2cccc(c2)-c2cccc(F)c2)c2nn[nH]c2n1
Cc1ccc(cc1)-c1cccc(Cc2cc(N)nc3[nH]nnc23)c1
Nc1cc(Cc2cccc(Cc3ccccc3)c2)c2nn[nH]c2n1
Nc1cc(Cc2cccc(c2)-c2ccccc2)c2nn[nH]c2n1
Nc1cc(Cc2c(F)ccc(Cl)c2F)c2nn[nH]c2n1
Nc1cc(Cc2ccc3cc(F)ccc3c2)c2nn[nH]c2n1
Nc1cc(Cc2ccc3OCOc3c2)c2nn[nH]c2n1
Nc1cc(Cc2cc(Cl)ccc2F)c2nn[nH]c2n1
Nc1cc(Cc2ccc3CCCc3c2)c2nn[nH]c2n1
Nc1cc(Cc2ccccc2F)c2nn[nH]c2n1
Nc1cc(Cc2cccc(F)c2)c2nn[nH]c2n1
Nc1cc(Cc2cccc(c2)C#N)c2nn[nH]c2n1
Nc1cc(Cc2cccc(c2)C(F)(F)F)c2nn[nH]c2n1
Nc1cc(Cc2cccc(Oc3ccc(F)cc3)c2)c2nn[nH]c2n1
Nc1cc(Cc2ccc(F)cc2)c2nn[nH]c2n1
Nc1cc(Cc2cccc(OC(F)(F)F)c2)c2nn[nH]c2n1
Cc1cc(C)cc(Cc2cc(N)nc3[nH]nnc23)c1
Cc1nc(no1)-c1ccc(Cc2cc(N)nc3[nH]nnc23)cc1
Nc1cc(Cc2c(F)cccc2F)c2nn[nH]c2n1
Nc1cc(Cc2ccc(F)c(F)c2)c2nn[nH]c2n1
CC(C)(C)c1ccc(Cc2cc(N)nc3[nH]nnc23)cc1
Nc1cc(Cc2ccc(OC(F)(F)F)cc2)c2nn[nH]c2n1
Nc1cc(Cc2ccc(cc2)-c2ccccc2)c2nn[nH]c2n1
Nc1cc(Cc2ccccc2Cc2ccccc2)c2nn[nH]c2n1
Nc1cc(Cc2ccc(cc2)C(=O)c2ccccc2)c2nn[nH]c2n1
Nc1cc(Cc2cccc(c2)C(=O)c2ccccc2)c2nn[nH]c2n1
Nc1cc(Cc2ccc(cc2)-c2csnn2)c2nn[nH]c2n1
Nc1cc(Cc2cc(F)ccc2F)c2nn[nH]c2n1
Nc1cc(Cc2ccc(F)cc2F)c2nn[nH]c2n1
Nc1cc(Cc2cccc(F)c2F)c2nn[nH]c2n1
Nc1cc(Cc2cccc(Cl)c2F)c2nn[nH]c2n1
Nc1cc(Cc2cccc(c2)C(=O)NCc2ccccc2)c2nn[nH]c2n1
Nc1cc(Cc2cccc(c2)C(=O)NCCc2ccccc2)c2nn[nH]c2n1
Nc1cc(Cc2cccc(c2)-c2ccn(Cc3ccccc3)n2)c2nn[nH]c2n1
Nc1cc(Cc2cccc(OCc3ccccc3)c2)c2nn[nH]c2n1
Cc1cc(Cc2cc(N)nc3[nH]nnc23)ccc1F
COc1cccc(Cc2cc(N)nc3[nH]nnc23)n1
Nc1cc(Cc2cccc(c2)-n2cccn2)c2nn[nH]c2n1
Cc1cc(C)n(n1)-c1cccc(Cc2cc(N)nc3[nH]nnc23)c1
Cc1cccc(Cc2cc(N)nc3[nH]nnc23)n1
COc1ccc(cc1)-c1cccc(Cc2cc(N)nc3[nH]nnc23)n1
Nc1cc(Cc2cccnc2)c2nn[nH]c2n1
Nc1cc(Cc2cncc(Cl)c2)c2nn[nH]c2n1
Nc1cc(Cc2ccc(Oc3ccccc3)nc2)c2nn[nH]c2n1
Nc1cc(Cc2cccc3n(Cc4ccccc4)ccc23)c2nn[nH]c2n1
CCn1ccc2c(Cc3cc(N)nc4[nH]nnc34)cccc12
Nc1cc(Cc2cccc3n(Cc4cccc(c4)-c4ccccc4)ccc23)c2nn[nH]c2n1
Nc1cc(Cc2cccc3n(Cc4cccc(Cc5ccccc5)c4)ccc23)c2nn[nH]c2n1
Nc1cc(Cc2cccc3n(Cc4cccc(OCc5ccccc5)c4)ccc23)c2nn[nH]c2n1
Nc1cc(Cc2cccc3n(Cc4cccc(F)c4)ccc23)c2nn[nH]c2n1
Nc1cc(Cc2cccc3n(Cc4ccccc4)ncc23)c2nn[nH]c2n1
Nc1cc(Cc2cccc3nn(Cc4ccccc4)cc23)c2nn[nH]c2n1
Cn1ncc2ccc(Cc3cc(N)nc4[nH]nnc34)cc12
Cn1ncc2cc(Cc3cc(N)nc4[nH]nnc34)ccc12
CC(C)Cn1c2nc[nH]c2c(=O)[nH]c1=S
c1cc(ccc1CN2c3c([nH]cn3)C(=O)NC2=S)F
O=c1[nH]c(=S)n(CC2CCCO2)c2nc[nH]c12
O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12 |r|
COCCN1c2c([nH]cn2)C(=O)NC1=S
CCOC(C)Cn1c2nc[nH]c2c(=O)[nH]c1=S
CCO[C@H](C)Cn1c2nc[nH]c2c(=O)[nH]c1=S |r|
CCO[C@@H](C)Cn1c2nc[nH]c2c(=O)[nH]c1=S |r|
c1ccc(c(c1)C(=O)NO)O
c1c(cc(cc1C(F)(F)F)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)NO
ONC(=O)c1ccc(Cc2ccccc2)cc1O
ONC(=O)c1c[nH]c(NCc2ccccc2)nc1=O
Nc1cc(Cc2cnn(c2)-c2ccc(F)cc2)c2nn[nH]c2n1
Nc1cc(Cc2cnn(c2)-c2ccccc2)c2nn[nH]c2n1
Nc1cc(Cc2cnn(Cc3ccccc3)c2)c2nn[nH]c2n1
Nc1cc(Cc2cn(Cc3ccccc3)nn2)c2nn[nH]c2n1
Nc1cc(Cc2cnn(c2)C2CCC2)c2nn[nH]c2n1
Nc1cc(Cc2cnn(Cc3ccc4CNCCc4c3)c2)c2nn[nH]c2n1
Nc1cc(Cc2cnn(Cc3ccc(CNC4CC4)cc3)c2)c2nn[nH]c2n1
Nc1cc(Cc2cnn(Cc3cccc(c3)C3CCNC3)c2)c2nn[nH]c2n1
Nc1cc(Cc2cnn(Cc3ccc4CNCC(F)(F)c4c3)c2)c2nn[nH]c2n1
Nc1cc(C2CCNCc3cccc(Oc4cccc(Cn5cc2cn5)c4)c3)c2nn[nH]c2n1
Nc1cc(C2CCNCc3cccc(COc4cccc(Cn5cc2cn5)c4)c3)c2nn[nH]c2n1
Nc1cc(C2CCNCCc3cccc(Oc4cccc(Cn5cc2cn5)c4)c3)c2nn[nH]c2n1
Nc1cc([C@H]2CCNCCc3cccc(Oc4cccc(Cn5cc2cn5)c4)c3)c2nn[nH]c2n1 |r|
Nc1cc([C@@H]2CCNCCc3cccc(Oc4cccc(Cn5cc2cn5)c4)c3)c2nn[nH]c2n1 |r|
CN1CCC(c2cnn(Cc3cccc(Oc4cccc(C1)c4)c3)c2)c1cc(N)nc2[nH]nnc12
C[C@H]1Cc2cccc(Oc3cccc(Cn4cc(cn4)C(CCN1)c1cc(N)nc4[nH]nnc14)c3)c2 |r|
C[C@@H]1Cc2cccc(Oc3cccc(Cn4cc(cn4)C(CCN1)c1cc(N)nc4[nH]nnc14)c3)c2 |r|
Nc1cc(C2CCNCc3cccc(OCc4cccc(Cn5cc2cn5)c4)c3)c2nn[nH]c2n1
C[C@H]1Oc2cccc(Cn3cc(cn3)C(CCNCc3cccc1c3)c1cc(N)nc3[nH]nnc13)c2 |r|
Nc1cc(C2CCN[C@H](CO)Cc3cccc(Oc4cccc(Cn5cc2cn5)c4)c3)c2nn[nH]c2n1 |r|
Nc1cc(C2CCNCc3cc(F)cc(OCc4cccc(Cn5cc2cn5)c4)c3)c2nn[nH]c2n1
COc1ccc2CNCCC(c3cnn(Cc4cccc(COc1c2)c4)c3)c1cc(N)nc2[nH]nnc12
Nc1cc(C2CCNCc3ccc(F)c(OCc4cccc(Cn5cc2cn5)c4)c3)c2nn[nH]c2n1
Nc1cc(C2CCNCc3cc(Cl)cc(OCc4cccc(Cn5cc2cn5)c4)c3)c2nn[nH]c2n1
Nc1cc(C2CCNCCc3cccc(OCc4cccc(Cn5cc2cn5)c4)c3)c2nn[nH]c2n1
Nc1cc(C2CCNCCCOc3cccc(Cn4cc2cn4)c3)c2nn[nH]c2n1
Nc1cc(C2CCNC3CCC(CC3)COc3cccc(Cn4cc2cn4)c3)c2nn[nH]c2n1 |(-4.53,-6.28,;-3.2,-5.51,;-3.2,-3.97,;-1.86,-3.2,;-1.86,-1.66,;-.53,-.89,;.8,-1.66,;2.14,-.89,;5.57,1.94,;4.09,2.33,;2.6,1.94,;1.83,3.28,;3.31,2.89,;4.8,3.28,;.49,2.51,;.09,3.99,;-1.39,4.39,;-1.79,5.88,;-3.28,6.28,;-4.37,5.19,;-3.97,3.7,;-5.06,2.61,;-4.66,1.13,;-3.2,.65,;-3.2,-.89,;-4.66,-1.37,;-5.57,-.12,;-2.48,3.3,;-.53,-3.97,;.94,-3.49,;1.84,-4.74,;.94,-5.99,;-.53,-5.51,;-1.86,-6.28,)|
Nc1cc(C2CCNCC3(CC3)COc3cccc(Cn4cc2cn4)c3)c2nn[nH]c2n1
Nc1cc([C@H]2CCNCC3(CC3)COc3cccc(Cn4cc2cn4)c3)c2nn[nH]c2n1 |r|
Nc1cc([C@@H]2CCNCC3(CC3)COc3cccc(Cn4cc2cn4)c3)c2nn[nH]c2n1 |r|
Nc1cc(C2CCNCC3(CCCC3)COc3cccc(Cn4cc2cn4)c3)c2nn[nH]c2n1
Nc1cc(C2CCNCc3cc(COc4cccc(Cn5cc2cn5)c4)cc(OC(F)(F)F)c3)c2nn[nH]c2n1
Nc1cc(C2CCNCc3ccc(F)c(COc4ccc(F)c(Cn5cc2cn5)c4)c3)c2nn[nH]c2n1
Nc1cc([C@@H]2CCN[C@H]3C[C@H](Cc4ccccc4)[C@@H](C3)Oc3cccc(Cn4cc2cn4)c3)c2nn[nH]c2n1 |r|
c1ccc(cc1)C[C@H]2C[C@H]3C[C@H]2Oc4cccc(c4)Cn5cc(cn5)[C@H](CCN3)c6cc(nc7c6nn[nH]7)N
Nc1cc(C2CCNC34CCC(CC3)([C@H](C4)Oc3cccc(Cn4cc2cn4)c3)c2ccccc2)c2nn[nH]c2n1 |r,wD:14.15,(-2.43,-8.47,;-1.1,-7.7,;-1.1,-6.16,;.24,-5.39,;.24,-3.85,;1.57,-3.08,;1.57,-1.54,;2.9,-.77,;2.9,.77,;4.24,1.54,;4.24,3.08,;2.9,3.85,;3.67,2.52,;2.13,2.1,;1.57,3.08,;1.57,1.54,;.28,3.46,;-1.26,3.46,;-2.35,4.55,;-3.84,4.15,;-4.24,2.66,;-3.15,1.57,;-3.55,.08,;-2.9,-1.31,;-1.38,-1.6,;-1.19,-3.13,;-2.59,-3.78,;-3.64,-2.66,;-1.66,1.97,;2.9,5.39,;1.57,6.16,;1.57,7.7,;2.9,8.47,;4.24,7.7,;4.24,6.16,;1.57,-6.16,;3.04,-5.68,;3.94,-6.93,;3.04,-8.18,;1.57,-7.7,;.24,-8.47,)|
Nc1cc(C2CCNC34CCC(CC3)([C@@H](C4)Oc3cccc(Cn4cc2cn4)c3)c2ccccc2)c2nn[nH]c2n1 |r,wU:14.15,(-2.41,-8.47,;-1.08,-7.7,;-1.08,-6.16,;.26,-5.39,;.26,-3.85,;1.59,-3.08,;1.59,-1.54,;2.92,-.77,;2.92,.77,;4.26,1.54,;4.26,3.08,;2.92,3.85,;3.69,2.52,;2.21,2.12,;1.59,3.08,;1.59,1.54,;.26,3.85,;-1.28,3.59,;-2.37,4.67,;-3.86,4.28,;-4.26,2.79,;-3.17,1.7,;-3.58,.39,;-2.54,-1.06,;-1.08,-1.54,;-1.08,-3.08,;-2.54,-3.56,;-3.45,-2.31,;-1.68,2.1,;2.92,5.39,;4.26,6.16,;4.26,7.7,;2.92,8.47,;1.59,7.7,;1.59,6.16,;1.59,-6.16,;3.05,-5.68,;3.96,-6.93,;3.05,-8.18,;1.59,-7.7,;.26,-8.47,)|
Nc1cc(C2CCNC34CCC(CC3)([C@H](C4)Oc3cccc(CCn4cc2cn4)c3)c2ccccc2)c2nn[nH]c2n1 |r,wD:14.15,(-2.26,-9.27,;-.92,-8.5,;-.92,-6.96,;.41,-6.19,;.41,-4.65,;1.74,-3.88,;1.74,-2.34,;3.08,-1.57,;3.08,1.57,;4.41,2.34,;4.41,3.88,;3.08,4.65,;3.85,3.32,;2.36,2.92,;1.74,3.88,;1.74,2.34,;0,5.21,;-1.74,4.07,;-3.08,4.84,;-4.41,4.07,;-4.41,2.53,;-3.08,1.76,;-2.25,.5,;-3.73,-.45,;-2.39,-1.87,;-.92,-2.34,;-.92,-3.88,;-2.39,-4.36,;-3.29,-3.11,;-1.74,2.53,;3.08,6.19,;4.41,6.96,;4.41,8.5,;3.08,9.27,;1.74,8.5,;1.74,6.96,;1.74,-6.96,;3.21,-6.49,;4.11,-7.73,;3.21,-8.98,;1.74,-8.5,;.41,-9.27,)|
Nc1cc(C2CCNCCc3cccc(c3)-c3cccc(Cn4cc2cn4)c3)c2nn[nH]c2n1
Nc1cc(C2CCN3C[C@H](Cc4ccccc4)[C@@H](C3)Oc3cccc(Cn4cc2cn4)c3)c2nn[nH]c2n1 |r|
Nc1cc(C2CCN[C@H]3CC[C@H](C3)COc3cccc(Cn4cc2cn4)c3)c2nn[nH]c2n1 |r|
Nc1cc(C2CCNCC(=O)N(CCc3ccccc3)Cc3cccc(Cn4cc2cn4)c3)c2nn[nH]c2n1
Nc1cc(C2CCN3C[C@H](COc4cccc(Cn5cc2cn5)c4)[C@H](C3)c2ccccc2)c2nn[nH]c2n1 |r|
NC(=O)CN1CCC(c2cnn(Cc3cccc(Oc4cccc(CC1)c4)c3)c2)c1cc(N)nc2[nH]nnc12
Nc1cc(C2CCNCC(F)(F)c3cccc(Oc4cccc(Cn5cc2cn5)c4)c3)c2nn[nH]c2n1
COCCN1CCC(c2cnn(Cc3cccc(Oc4cccc(CC1)c4)c3)c2)c1cc(N)nc2[nH]nnc12
Nc1cc(SCc2ccccc2)c2nn[nH]c2n1
Nc1cc(SCc2ccccc2Cl)c2nn[nH]c2n1
Nc1cc(SCc2ccccc2C(F)(F)F)c2nn[nH]c2n1
Nc1cc(SCc2cccc(F)c2)c2nn[nH]c2n1
Nc1cc(SCc2ccc(OC(F)(F)F)cc2)c2nn[nH]c2n1
Nc1cc(SCc2ccc(Cl)cc2)c2nn[nH]c2n1
COc1ccc(CSc2cc(N)nc3[nH]nnc23)cc1
Nc1cc(SCc2c(F)cccc2F)c2nn[nH]c2n1
Nc1cc(SCc2c(Cl)cccc2Cl)c2nn[nH]c2n1
Nc1cc(SCc2cc(ccc2C#N)-n2cccn2)c2nn[nH]c2n1
Nc1cc(SC(CCCNCc2ccccc2)c2ccccc2)c2nn[nH]c2n1
Nc1cc(SCc2cccc(CN3CCCC3)c2)c2nn[nH]c2n1
Cn1nc(c(F)c1CSc1cc(N)nc2[nH]nnc12)-c1ccccc1
CS(=O)(=O)c1cc(Cl)ccc1CSc1cc(N)nc2[nH]nnc12
Nc1cc(SCc2cc(F)ccc2F)c2nn[nH]c2n1
Nc1cc(SCc2cc(F)ccc2C#N)c2nn[nH]c2n1
Nc1cc(SCc2c(F)cc(Cl)cc2F)c2nn[nH]c2n1
Nc1cc(SCc2ccccc2OC(F)(F)F)c2nn[nH]c2n1
CS(=O)(=O)c1cc(Br)cc(F)c1CSc1cc(N)nc2[nH]nnc12
Nc1cc(SCc2c(F)ccc(Br)c2F)c2nn[nH]c2n1
Nc1cc(SCc2ccc(cc2F)C#N)c2nn[nH]c2n1
Nc1cc(SCc2ccc(F)cc2C#N)c2nn[nH]c2n1
Cc1nn(C)c(Cl)c1CSc1cc(N)nc2[nH]nnc12
Nc1cc(SCc2c(Cl)cccc2NS(=O)=O)c2nn[nH]c2n1
Nc1cc(SCc2c(F)cccc2C#N)c2nn[nH]c2n1
Nc1cc(SCc2ccc(Cl)cc2C#N)c2nn[nH]c2n1
Cn1nc(c(CSc2cc(N)nc3[nH]nnc23)c1Cl)C(F)(F)F
Cn1nc(c(CSc2cc(N)nc3[nH]nnc23)c1F)C(F)(F)F
Cn1cc(CSc2cc(N)nc3[nH]nnc23)c(n1)C(F)(F)F
CCc1nn(C)c(Cl)c1CSc1cc(N)nc2[nH]nnc12
Cn1ncc(CSc2cc(N)nc3[nH]nnc23)c1C(F)(F)F
Nc1cc(SCc2cc(ccc2C#N)C2CC2)c2nn[nH]c2n1
Nc1cc(SCc2c(Br)cccc2C#N)c2nn[nH]c2n1
Nc1cc(SCc2cccc(c2)C#N)c2nn[nH]c2n1
CN(C)Cc1cccc(CSc2cc(N)nc3[nH]nnc23)c1
Nc1cc(SCc2cc(OC(F)F)ccc2C#N)c2nn[nH]c2n1
Cn1nc(c(Cl)c1CSc1cc(N)nc2[nH]nnc12)-c1ccccc1
Nc1cc(SCc2c(Cl)cccc2C#N)c2nn[nH]c2n1
Nc1cc(SCc2cc(Cl)cc(c2Cl)S(N)(=O)=O)c2nn[nH]c2n1
Nc1cc(SCc2cccc(F)c2C#N)c2nn[nH]c2n1
Nc1cc(SCc2cc(ccc2Cl)C#N)c2nn[nH]c2n1
Nc1cc(SCc2cccc3cccnc23)c2nn[nH]c2n1
Nc1cc(SCc2cc(ccc2-c2ccncc2)C#N)c2nn[nH]c2n1
Nc1cc(SCc2ccc(cc2C2CC2)C#N)c2nn[nH]c2n1
Nc1cc(SCc2cn(nc2C2CC2)-c2ccccc2)c2nn[nH]c2n1
Nc1cc(SCc2cn(nc2C(F)(F)F)-c2ccccn2)c2nn[nH]c2n1
Nc1cc(SCc2cn(nc2C(F)(F)F)-c2cccnc2)c2nn[nH]c2n1
Nc1cc(SCc2cn(nc2C(F)(F)F)-c2ccncc2)c2nn[nH]c2n1
Nc1cc(SCc2cn(nc2C(F)F)-c2ccccc2)c2nn[nH]c2n1
CN(C)c1cc(ccn1)-n1cc(CSc2cc(N)nc3[nH]nnc23)c(n1)C(F)(F)F
Nc1cc(SCc2cn(nc2C(F)F)-c2ccncc2)c2nn[nH]c2n1
CN(C)Cc1cccc(c1)-n1cc(CSc2cc(N)nc3[nH]nnc23)c(n1)C(F)F
CN(C)Cc1ccccc1-n1cc(CSc2cc(N)nc3[nH]nnc23)c(n1)C(F)F
CN(C)CCNC(=O)c1ccccc1-n1cc(CSc2cc(N)nc3[nH]nnc23)c(n1)C(F)F
Cn1nc(C2CC2)c(F)c1CSc1cc(N)nc2[nH]nnc12
Nc1cc(SCc2ccc(Br)cc2C#N)c2nn[nH]c2n1
Cc1sc(nc1CSc1cc(N)nc2[nH]nnc12)-c1ccc(C)cc1
Cc1cc(CSc2cc(N)nc3[nH]nnc23)c(Cl)nc1Cl
Nc1cc(SCc2cccc(CO)n2)c2nn[nH]c2n1
CC(Sc1cc(N)nc2[nH]nnc12)c1ccccc1C(F)(F)F
Nc1cc(SCc2cnn(Cc3ccccc3)c2)c2nn[nH]c2n1
Cn1nc(cc1CSc1cc(N)nc2[nH]nnc12)-c1ccccc1
Nc1cc(SCc2cn(nn2)-c2ccccc2)c2nn[nH]c2n1
Nc1cc(SCc2ccccc2CS(=O)(=O)c2ccccc2)c2nn[nH]c2n1
CN(C)CCC(Sc1cc(N)nc2[nH]nnc12)c1ccccc1
Nc1cc(SC(C(O)c2ccccc2)c2ccccc2)c2nn[nH]c2n1
Nc1cc(SCc2c(Cl)ccnc2Cl)c2nn[nH]c2n1
Nc1cc(SCc2cc(OC(F)(F)F)ccc2F)c2nn[nH]c2n1
COC(=O)C(Sc1cc(N)nc2[nH]nnc12)c1ccccc1Cl
Cn1ncc2c(CSc3cc(N)nc4[nH]nnc34)cccc12
COC(=O)c1ccc(F)c(CSc2cc(N)nc3[nH]nnc23)c1
CS(=O)(=O)c1ccc(F)cc1CSc1cc(N)nc2[nH]nnc12
CC(Sc1cc(N)nc2[nH]nnc12)c1ccccc1S(C)(=O)=O
Nc1cc(SCc2cc(Cl)ccc2S(=O)(=O)Cc2ccccc2)c2nn[nH]c2n1
Nc1cc(SCc2nn(Cc3ccccc3)c3ccccc23)c2nn[nH]c2n1
CCc1nn(nc1CSc1cc(N)nc2[nH]nnc12)-c1ccccc1
Cc1nn(nc1CSc1cc(N)nc2[nH]nnc12)-c1ccccc1
Nc1cc(SCc2cc(Cl)ccc2C#N)c2nn[nH]c2n1
Nc1cc(SCc2cccc(Cl)c2C#N)c2nn[nH]c2n1
Cc1nn(Cc2ccccc2)c(Cl)c1CSc1cc(N)nc2[nH]nnc12
Cc1nn(CC2CC2)c(C)c1CSc1cc(N)nc2[nH]nnc12
Cc1nn(C2CC2)c(C)c1CSc1cc(N)nc2[nH]nnc12
Cc1nn(C2CCC2)c(C)c1CSc1cc(N)nc2[nH]nnc12
Nc1cc(SCc2c(cccc2C2CC2)C#N)c2nn[nH]c2n1
Nc1cc(SCc2ccccc2-c2ccccn2)c2nn[nH]c2n1
Nc1cc(SCc2ccccc2CN2CCOCC2)c2nn[nH]c2n1
Nc1cc(SCc2ccccc2CN2CCC2)c2nn[nH]c2n1
CN(C)Cc1ccccc1CSc1cc(N)nc2[nH]nnc12
Nc1cc(SCc2ccccc2CN2CCCCC2)c2nn[nH]c2n1
CN(C)Cc1ccc(F)c(CSc2cc(N)nc3[nH]nnc23)c1
Cn1nc(cc1CSc1cc(N)nc2[nH]nnc12)C1CC1
Nc1cc(SCc2cc(on2)-c2ccccc2)c2nn[nH]c2n1
CS(=O)(=O)c1cccc(Cl)c1CSc1cc(N)nc2[nH]nnc12
Cn1nc(CSc2cc(N)nc3[nH]nnc23)cc1-c1ccccc1
Nc1cc(SCc2cccc3OC(F)(F)Oc23)c2nn[nH]c2n1
CCOC(=O)C(Sc1cc(N)nc2[nH]nnc12)c1ccccc1
CC(Sc1cc(N)nc2[nH]nnc12)c1cccnc1
Nc1cc(SCc2cccnc2C#N)c2nn[nH]c2n1
Nc1cc(SCc2cc(OC3CC3)ccc2C#N)c2nn[nH]c2n1
Cn1nc(C2CC2)c(Cl)c1CSc1cc(N)nc2[nH]nnc12
Nc1cc(SCc2cnn(c2C(F)(F)F)-c2ccccc2)c2nn[nH]c2n1
Nc1cc(SCc2cn(nc2C(F)(F)F)C2CCCCC2)c2nn[nH]c2n1
Nc1cc(SCc2ccc(NS(=O)=O)cc2Cl)c2nn[nH]c2n1
Nc1cc(SCc2cc(ccc2F)C#N)c2nn[nH]c2n1
Nc1cc(SC(CNCc2ccccc2)c2ccccc2)c2nn[nH]c2n1
Nc1cc(SCc2cc(ccc2-n2cccn2)C#N)c2nn[nH]c2n1
CN(C)CCNC(=O)c1cccc(c1)-n1cc(CSc2cc(N)nc3[nH]nnc23)c(n1)C(F)F
Nc1cc(SCc2nn(nc2C(F)F)-c2ccccc2)c2nn[nH]c2n1
Nc1nc(SCc2c(F)cccc2C#N)c2nn[nH]c2n1
Nc1nc(SCc2ccccc2)c2nn[nH]c2n1
Cc1nn(c(Cl)c1CSc1nc(N)nc2[nH]nnc12)-c1ccccc1
COC(=O)c1ncccc1CSc1cc(N)nc2[nH]nnc12
Nc1cccc(CSc2cc(N)nc3[nH]nnc23)n1
Cc1ccc2nc(CSc3cc(N)nc4[nH]nnc34)ccc2c1
CCn1nc(cc1CSc1cc(N)nc2[nH]nnc12)C(F)(F)F
Cc1oc(nc1CSc1cc(N)nc2[nH]nnc12)-c1c(F)cc(F)cc1F
Nc1cc(SC(c2ccccc2)C(F)(F)F)c2nn[nH]c2n1
Nc1cc(SC(C(=O)c2ccccc2)c2ccccc2)c2nn[nH]c2n1
CC1(CC1)NC(=O)c1ccc(F)c(CSc2cc(N)nc3[nH]nnc23)c1
Cc1cc(CSc2cc(N)nc3[nH]nnc23)n(C)n1
Cc1nn(nc1CSc1cc(N)nc2[nH]nnc12)-c1cccc(F)c1
COc1cccc(c1)-n1nc(C)c(CSc2cc(N)nc3[nH]nnc23)n1
Cn1nc(c(CSc2cc(N)nc3[nH]nnc23)c1Cl)-c1ccccc1
Nc1cc(SCc2ccc(NC=O)cc2F)c2nn[nH]c2n1
Nc1cc(SCc2ccc(cc2Cl)C#N)c2nn[nH]c2n1
Nc1cc(SC(C(=O)NCc2ccccc2)c2ccccc2)c2nn[nH]c2n1
Nc1cc(SCc2c(cccc2-n2cccn2)C#N)c2nn[nH]c2n1
Nc1cc(SCc2c(cccc2-n2ccnc2)C#N)c2nn[nH]c2n1
CN(C)c1cccc(n1)-n1cc(CSc2cc(N)nc3[nH]nnc23)c(n1)C(F)(F)F
Nc1cc(SCc2cn(nc2C(F)F)-c2ccnnc2)c2nn[nH]c2n1
Nc1cc(SCc2cn(nc2C(F)F)-c2cnc(cn2)C(=O)N2CCC2)c2nn[nH]c2n1
Nc1cc(SCc2nn(cc2C#N)-c2ccccc2)c2nn[nH]c2n1
Nc1cc(SCc2cn(nc2C(F)F)-c2cnccn2)c2nn[nH]c2n1
Nc1nc(SCc2cc(F)ccc2C#N)c2nn[nH]c2n1
Nc1nc(SCc2ccccc2-n2cccn2)c2nn[nH]c2n1
Cc1nn(Cc2ccccc2)c(Cl)c1CSc1nc(N)nc2[nH]nnc12
Cn1nc(c(CSc2nc(N)nc3[nH]nnc23)c1F)C(F)(F)F
Nc1nc(SCc2cc(ccc2C2CC2)C#N)c2nn[nH]c2n1
Cn1ncc2c(CSc3nc(N)nc4[nH]nnc34)cccc12
Cn1ncc(CSc2nc(N)nc3[nH]nnc23)c1C(F)(F)F
Cn1nc(cc1CSc1nc(N)nc2[nH]nnc12)C1CC1
CC(Sc1cc(N)nc2[nH]nnc12)c1ccccc1
Nc1cc(SCc2ccccc2F)c2nn[nH]c2n1
Nc1cc(SCc2cc(F)c(cc2F)-c2ncon2)c2nn[nH]c2n1
Nc1cc(SCc2cc(ccc2C(F)(F)F)C(F)(F)F)c2nn[nH]c2n1
Nc1cc(SCc2ccccc2-n2cccn2)c2nn[nH]c2n1
CCC(Sc1cc(N)nc2[nH]nnc12)c1ccccc1
Nc1cc(SCc2ncccn2)c2nn[nH]c2n1
Cc1nn(C)c(C)c1CSc1cc(N)nc2[nH]nnc12
Nc1cc(SCc2cc(F)ccc2OC(F)(F)F)c2nn[nH]c2n1
CCOC(=O)c1cc(CSc2cc(N)nc3[nH]nnc23)n(C)n1
Cc1nn(c(C)c1CSc1cc(N)nc2[nH]nnc12)-c1ccc(F)cc1
Cc1ncn(C)c1CSc1cc(N)nc2[nH]nnc12
Cc1nn(c(Cl)c1CSc1cc(N)nc2[nH]nnc12)-c1ccccc1
Nc1cc(SCc2cc(ccc2C2CC2)C#N)c2nn[nH]c2n1
Nc1cc(SCc2ccccc2CN2CCC(C2)Oc2ccccc2)c2nn[nH]c2n1
CS(=O)(=O)c1ccc(CSc2cc(N)nc3[nH]nnc23)c(Cl)c1
Nc1cc(SCc2cn(nc2C(F)(F)F)-c2ccccc2)c2nn[nH]c2n1
Nc1cc(SCc2cnn(C3CCCCC3)c2C(F)(F)F)c2nn[nH]c2n1
Nc1cc(SC(CO)c2ccccc2)c2nn[nH]c2n1
Nc1cc(SCc2cn(nc2C(F)(F)F)-c2ccc(nc2)N2CCCC2)c2nn[nH]c2n1
Nc1cc(SCc2cn(nc2C(F)F)-c2cccnn2)c2nn[nH]c2n1
CCn1ncc(CSc2nc(N)nc3[nH]nnc23)c1C(F)(F)F
Nc1nc(SCc2ccccc2CN2CCCC2)c2nn[nH]c2n1
Nc1cc(C(CCCc2ccccc2)c2cnn(Cc3ccc4CNCCc4c3)c2)c2nn[nH]c2n1
CCCC(c1cnn(Cc2ccc3CNCCc3c2)c1)c1cc(N)nc2[nH]nnc12
CC(c1cnn(Cc2ccc3CNCCc3c2)c1)c1cc(N)nc2[nH]nnc12
Nc1cc(C(CCOCc2ccccc2)c2cnn(Cc3ccc4CNCCc4c3)c2)c2nn[nH]c2n1
Nc1cc(C(CCC(c2ccccc2)c2ccccc2)c2cnn(Cc3ccc4CNCCc4c3)c2)c2nn[nH]c2n1
Nc1cc(C(CCCC2CCCCC2)c2cnn(Cc3ccc4CNCCc4c3)c2)c2nn[nH]c2n1
Nc1cc(C(CCCc2ccc3ccccc3c2)c2cnn(Cc3ccc4CNCCc4c3)c2)c2nn[nH]c2n1
Nc1cc(C(CCCC2CCc3ccccc23)c2cnn(Cc3ccc4CNCCc4c3)c2)c2nn[nH]c2n1
Nc1cc(C(CCCc2cccc3ccccc23)c2cnn(Cc3ccc4CNCCc4c3)c2)c2nn[nH]c2n1
Nc1cc(C(CCC2CCOCC2)c2cnn(Cc3ccc4CNCCc4c3)c2)c2nn[nH]c2n1
Nc1cc(C(CCOc2ccccc2)c2cnn(Cc3ccc4CNCCc4c3)c2)c2nn[nH]c2n1
Nc1cc(C(CCCc2ccccc2)c2cnn(Cc3cccnc3)c2)c2nn[nH]c2n1
Nc1cc(C(CCCc2ccccc2)c2cnn(Cc3cccc(c3)C3CCNCC3)c2)c2nn[nH]c2n1
Nc1cc(C(CCCC2NCCc3ccccc23)c2cnn(Cc3ccccc3)c2)c2nn[nH]c2n1
Cn1cc(cn1)C(CCNCc1ccccc1)c1cc(N)nc2[nH]nnc12
Nc1cc(C(CCNC2CCC(CC2)c2ccccc2)c2cnn(Cc3ccccc3)c2)c2nn[nH]c2n1 |(-4.31,-4.8,;-2.98,-4.03,;-2.98,-2.49,;-1.65,-1.72,;-1.65,-.18,;-.31,.59,;1.02,-.18,;2.36,.59,;3.69,-.18,;5.02,.59,;6.36,-.18,;6.36,-1.72,;5.02,-2.49,;3.69,-1.72,;7.69,-2.49,;7.69,-4.03,;9.02,-4.8,;10.36,-4.03,;10.36,-2.49,;9.02,-1.72,;-2.98,.59,;-3.14,2.12,;-4.65,2.44,;-5.42,1.1,;-6.95,.94,;-7.89,2.16,;-7.31,3.59,;-8.25,4.8,;-9.77,4.6,;-10.36,3.17,;-9.42,1.95,;-4.39,-.04,;-.31,-2.49,;1.15,-2.02,;2.06,-3.26,;1.15,-4.51,;-.31,-4.03,;-1.65,-4.8,)|
Nc1cc(C(CCNC2CCc3ccccc23)c2cnn(Cc3ccccc3)c2)c2nn[nH]c2n1
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(Cc3ccccc3)c2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-4.31,-4.8,;-2.98,-4.03,;-2.98,-2.49,;-1.65,-1.72,;-1.65,-.18,;-.31,.59,;1.02,-.18,;2.36,.59,;3.69,-.18,;5.02,.59,;6.36,-.18,;6.36,-1.72,;5.02,-2.49,;3.69,-1.72,;7.69,-2.49,;7.69,-4.03,;9.02,-4.8,;10.36,-4.03,;10.36,-2.49,;9.02,-1.72,;-2.98,.59,;-3.14,2.12,;-4.65,2.44,;-5.42,1.1,;-6.95,.94,;-7.89,2.16,;-7.31,3.59,;-8.25,4.8,;-9.77,4.6,;-10.36,3.17,;-9.42,1.95,;-4.39,-.04,;-.31,-2.49,;1.15,-2.02,;2.06,-3.26,;1.15,-4.51,;-.31,-4.03,;-1.65,-4.8,)|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(Cc3ccc(Cl)cc3)c2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-4.13,-5.31,;-2.8,-4.54,;-2.8,-3,;-1.47,-2.23,;-1.47,-.69,;-.13,.08,;1.2,-.69,;2.53,.08,;3.87,-.69,;5.2,.08,;6.54,-.69,;6.54,-2.23,;5.2,-3,;3.87,-2.23,;7.87,-3,;7.87,-4.54,;9.2,-5.31,;10.54,-4.54,;10.54,-3,;9.2,-2.23,;-2.8,.08,;-2.96,1.61,;-4.47,1.93,;-5.24,.6,;-6.77,.44,;-7.71,1.66,;-7.13,3.08,;-8.07,4.3,;-9.6,4.09,;-10.54,5.31,;-10.18,2.67,;-9.24,1.45,;-4.21,-.55,;-.13,-3,;1.33,-2.52,;2.24,-3.77,;1.33,-5.02,;-.13,-4.54,;-1.47,-5.31,)|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(c2)C2CCC2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-4.94,-3.62,;-3.6,-2.85,;-3.6,-1.31,;-2.27,-.54,;-2.27,1,;-.94,1.77,;.4,1,;1.73,1.77,;3.06,1,;4.4,1.77,;5.73,1,;5.73,-.54,;4.4,-1.31,;3.06,-.54,;7.06,-1.31,;7.06,-2.85,;8.4,-3.62,;9.73,-2.85,;9.73,-1.31,;8.4,-.54,;-3.6,1.77,;-3.77,3.3,;-5.27,3.62,;-6.04,2.29,;-5.01,1.14,;-7.57,2.13,;-8.8,3.06,;-9.73,1.83,;-8.51,.9,;-.94,-1.31,;.53,-.83,;1.43,-2.08,;.53,-3.33,;-.94,-2.85,;-2.27,-3.62,)|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(CC3CCC3)c2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-4.78,-4.34,;-3.45,-3.57,;-3.45,-2.03,;-2.12,-1.26,;-2.12,.28,;-.78,1.05,;.55,.28,;1.89,1.05,;3.22,.28,;4.55,1.05,;5.89,.28,;5.89,-1.26,;4.55,-2.03,;3.22,-1.26,;7.22,-2.03,;7.22,-3.57,;8.55,-4.34,;9.89,-3.57,;9.89,-2.03,;8.55,-1.26,;-3.45,1.05,;-3.61,2.58,;-5.12,2.9,;-5.89,1.56,;-7.42,1.4,;-8.36,2.62,;-8.16,4.15,;-9.69,4.34,;-9.89,2.82,;-4.86,.42,;-.78,-2.03,;.68,-1.56,;1.59,-2.8,;.68,-4.05,;-.78,-3.57,;-2.12,-4.34,)|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cn[nH]c2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-6.78,-3.62,;-5.45,-2.85,;-5.45,-1.31,;-4.12,-.54,;-4.12,1,;-2.78,1.77,;-1.45,1,;-.11,1.77,;1.22,1,;2.55,1.77,;3.89,1,;3.89,-.54,;2.55,-1.31,;1.22,-.54,;5.22,-1.31,;5.22,-2.85,;6.55,-3.62,;7.89,-2.85,;7.89,-1.31,;6.55,-.54,;-5.45,1.77,;-5.61,3.3,;-7.12,3.62,;-7.89,2.29,;-6.86,1.14,;-2.78,-1.31,;-1.32,-.83,;-.41,-2.08,;-1.32,-3.33,;-2.78,-2.85,;-4.12,-3.62,)|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(c2)C2CCCC2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-4.8,-3.62,;-3.47,-2.85,;-3.47,-1.31,;-2.13,-.54,;-2.13,1,;-.8,1.77,;.54,1,;1.87,1.77,;3.2,1,;4.54,1.77,;5.87,1,;5.87,-.54,;4.54,-1.31,;3.2,-.54,;7.2,-1.31,;7.2,-2.85,;8.54,-3.62,;9.87,-2.85,;9.87,-1.31,;8.54,-.54,;-3.47,1.77,;-3.63,3.3,;-5.13,3.62,;-5.9,2.29,;-4.87,1.14,;-7.43,2.13,;-8.46,3.27,;-9.87,2.64,;-9.71,1.11,;-8.2,.79,;-.8,-1.31,;.67,-.83,;1.57,-2.08,;.67,-3.33,;-.8,-2.85,;-2.13,-3.62,)|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(Cc3cccc4ccccc34)c2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-3.32,-4.94,;-1.98,-4.17,;-1.98,-2.63,;-.65,-1.86,;-.65,-.32,;.69,.45,;2.02,-.32,;3.35,.45,;4.69,-.32,;6.02,.45,;7.35,-.32,;7.35,-1.86,;6.02,-2.63,;4.69,-1.86,;8.69,-2.63,;10.02,-1.86,;11.36,-2.63,;11.36,-4.17,;10.02,-4.94,;8.69,-4.17,;-1.98,.45,;-2.07,1.99,;-3.56,2.38,;-4.39,1.08,;-5.92,.99,;-6.77,2.27,;-6.09,3.65,;-6.92,4.94,;-8.45,4.85,;-9.15,3.45,;-10.68,3.37,;-11.36,1.97,;-10.53,.71,;-9,.79,;-8.32,2.19,;-3.42,-.11,;.69,-2.63,;2.15,-2.15,;3.06,-3.4,;2.15,-4.64,;.69,-4.17,;-.65,-4.94,)|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(Cc3cccc(OC(F)F)c3)c2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-2.51,-4.82,;-1.18,-4.05,;-1.18,-2.51,;.16,-1.74,;.16,-.2,;1.49,.57,;2.82,-.2,;4.16,.57,;5.49,-.2,;6.82,.57,;8.16,-.2,;8.16,-1.74,;6.82,-2.51,;5.49,-1.74,;9.49,-2.51,;9.49,-4.05,;10.82,-4.82,;12.16,-4.05,;12.16,-2.51,;10.82,-1.74,;-1.18,.57,;-1.34,2.1,;-2.85,2.42,;-3.62,1.09,;-5.15,.92,;-6.05,2.17,;-5.43,3.58,;-6.33,4.82,;-7.86,4.66,;-8.49,3.26,;-10.02,3.09,;-10.63,1.68,;-9.71,.45,;-12.16,1.5,;-7.58,2.01,;-2.59,-.06,;1.49,-2.51,;2.95,-2.04,;3.86,-3.28,;2.95,-4.53,;1.49,-4.05,;.16,-4.82,)|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(Cc3cc(F)cc(F)c3)c2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-3.55,-5.52,;-2.22,-4.75,;-2.22,-3.21,;-.88,-2.44,;-.88,-.9,;.45,-.13,;1.79,-.9,;3.12,-.13,;4.45,-.9,;5.79,-.13,;7.12,-.9,;7.12,-2.44,;5.79,-3.21,;4.45,-2.44,;8.45,-3.21,;8.45,-4.75,;9.79,-5.52,;11.12,-4.75,;11.12,-3.21,;9.79,-2.44,;-2.22,-.13,;-2.38,1.4,;-3.88,1.73,;-4.65,.39,;-6.18,.23,;-7.13,1.45,;-8.65,1.24,;-9.59,2.46,;-11.12,2.25,;-9.01,3.89,;-7.48,4.09,;-6.9,5.52,;-6.54,2.87,;-3.62,-.75,;.45,-3.21,;1.92,-2.73,;2.82,-3.98,;1.92,-5.22,;.45,-4.75,;-.88,-5.52,)|
Ic1cnn(c1)C1CCC(=O)C1
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(c2)C2CCC2(F)F)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-4.17,-12.03,;-2.84,-11.26,;-2.84,-9.72,;-1.5,-8.95,;-1.5,-7.41,;-.17,-6.64,;1.17,-7.41,;2.5,-6.64,;3.83,-7.41,;5.17,-6.64,;6.5,-7.41,;6.5,-8.95,;5.17,-9.72,;3.83,-8.95,;7.83,-9.72,;9.17,-8.95,;10.5,-9.72,;10.5,-11.26,;9.17,-12.03,;7.83,-11.26,;-2.84,-6.64,;-3,-5.1,;-4.5,-4.78,;-5.27,-6.12,;-4.24,-7.26,;-6.8,-6.28,;-8,-5.31,;-8.97,-6.51,;-7.77,-7.48,;-8.4,-8.88,;-6.87,-8.72,;-.17,-9.72,;1.3,-9.24,;2.2,-10.49,;1.3,-11.73,;-.17,-11.26,;-1.5,-12.03,)|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(c2)C2CC(F)C2(F)F)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-4.17,-12.03,;-2.84,-11.26,;-2.84,-9.72,;-1.5,-8.95,;-1.5,-7.41,;-.17,-6.64,;1.17,-7.41,;2.5,-6.64,;3.83,-7.41,;5.17,-6.64,;6.5,-7.41,;6.5,-8.95,;5.17,-9.72,;3.83,-8.95,;7.83,-9.72,;9.17,-8.95,;10.5,-9.72,;10.5,-11.26,;9.17,-12.03,;7.83,-11.26,;-2.84,-6.64,;-3,-5.1,;-4.5,-4.78,;-5.27,-6.12,;-4.24,-7.26,;-6.8,-6.28,;-8,-5.31,;-8.97,-6.51,;-10.5,-6.67,;-7.77,-7.48,;-8.4,-8.88,;-6.87,-8.72,;-.17,-9.72,;1.3,-9.24,;2.2,-10.49,;1.3,-11.73,;-.17,-11.26,;-1.5,-12.03,)|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(CCC(F)(F)F)c2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-4.05,-4.15,;-2.72,-3.38,;-2.72,-1.84,;-1.39,-1.07,;-1.39,.47,;-.05,1.24,;1.28,.47,;2.61,1.24,;3.95,.47,;5.28,1.24,;6.61,.47,;6.61,-1.07,;5.28,-1.84,;3.95,-1.07,;7.95,-1.84,;9.28,-1.07,;10.62,-1.84,;10.62,-3.38,;9.28,-4.15,;7.95,-3.38,;-2.72,1.24,;-2.88,2.78,;-4.39,3.1,;-5.16,1.76,;-6.69,1.6,;-7.6,2.85,;-9.13,2.69,;-10.66,2.53,;-8.97,1.16,;-9.29,4.22,;-4.13,.62,;-.05,-1.84,;1.41,-1.36,;2.32,-2.61,;1.41,-3.85,;-.05,-3.38,;-1.39,-4.15,)|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(Cc3cccc(c3)C(F)(F)F)c2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-2.99,-5.14,;-1.66,-4.37,;-1.66,-2.83,;-.32,-2.06,;-.32,-.52,;1.01,.25,;2.34,-.52,;3.68,.25,;5.01,-.52,;6.34,.25,;7.68,-.52,;7.68,-2.06,;6.34,-2.83,;5.01,-2.06,;9.01,-2.83,;10.35,-2.06,;11.68,-2.83,;11.68,-4.37,;10.35,-5.14,;9.01,-4.37,;-1.66,.25,;-1.66,1.79,;-3.12,2.26,;-4.03,1.02,;-5.57,1.02,;-6.34,2.35,;-5.57,3.68,;-6.34,5.02,;-7.88,5.02,;-8.74,3.72,;-7.88,2.35,;-10.28,3.74,;-11.82,3.76,;-10.3,2.2,;-10.26,5.28,;-3.12,-.23,;1.01,-2.83,;2.47,-2.36,;3.38,-3.6,;2.47,-4.85,;1.01,-4.37,;-.32,-5.14,)|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(c2)C2CC2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-5.38,-3.7,;-4.05,-2.93,;-4.05,-1.39,;-2.71,-.62,;-2.71,.92,;-1.38,1.69,;-.05,.92,;1.29,1.69,;2.62,.92,;3.96,1.69,;5.29,.92,;5.29,-.62,;3.96,-1.39,;2.62,-.62,;6.62,-1.39,;7.96,-.62,;9.29,-1.39,;9.29,-2.93,;7.96,-3.7,;6.62,-2.93,;-4.05,1.69,;-4.05,3.23,;-5.51,3.7,;-6.42,2.46,;-5.51,1.21,;-7.96,2.46,;-9.29,3.23,;-9.29,1.69,;-1.38,-1.39,;.09,-.92,;.99,-2.16,;.09,-3.41,;-1.38,-2.93,;-2.71,-3.7,)|
Nc1cc([C@H](CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(Cc3cccc(OC(F)F)c3)c2)c2nn[nH]c2n1 |r,wU:4.21,8.7,wD:11.14,(-2.58,-12.48,;-1.25,-11.71,;-1.25,-10.17,;.09,-9.4,;.09,-7.86,;1.42,-7.09,;2.75,-7.86,;4.09,-7.09,;5.42,-7.86,;6.75,-7.09,;8.09,-7.86,;8.09,-9.4,;6.75,-10.17,;5.42,-9.4,;9.42,-10.17,;10.75,-9.4,;12.09,-10.17,;12.09,-11.71,;10.75,-12.48,;9.42,-11.71,;-1.25,-7.09,;-1.25,-5.55,;-2.71,-5.08,;-3.62,-6.32,;-5.16,-6.32,;-5.93,-4.99,;-5.16,-3.65,;-5.93,-2.32,;-7.47,-2.32,;-8.24,-3.65,;-9.78,-3.65,;-10.55,-4.99,;-9.78,-6.32,;-12.09,-4.99,;-7.47,-4.99,;-2.71,-7.57,;1.42,-10.17,;2.88,-9.7,;3.79,-10.94,;2.88,-12.19,;1.42,-11.71,;.09,-12.48,)|
Nc1cc([C@@H](CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cnn(Cc3cccc(OC(F)F)c3)c2)c2nn[nH]c2n1 |r,wU:8.7,wD:4.21,11.14,(-2.58,-12.48,;-1.25,-11.71,;-1.25,-10.17,;.09,-9.4,;.09,-7.86,;1.42,-7.09,;2.75,-7.86,;4.09,-7.09,;5.42,-7.86,;6.75,-7.09,;8.09,-7.86,;8.09,-9.4,;6.75,-10.17,;5.42,-9.4,;9.42,-10.17,;10.75,-9.4,;12.09,-10.17,;12.09,-11.71,;10.75,-12.48,;9.42,-11.71,;-1.25,-7.09,;-1.25,-5.55,;-2.71,-5.08,;-3.62,-6.32,;-5.16,-6.32,;-5.93,-4.99,;-5.16,-3.65,;-5.93,-2.32,;-7.47,-2.32,;-8.24,-3.65,;-9.78,-3.65,;-10.55,-4.99,;-9.78,-6.32,;-12.09,-4.99,;-7.47,-4.99,;-2.71,-7.57,;1.42,-10.17,;2.88,-9.7,;3.79,-10.94,;2.88,-12.19,;1.42,-11.71,;.09,-12.48,)|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cccnc2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-6.67,-3.85,;-5.33,-3.08,;-5.33,-1.54,;-4,-.77,;-4,.77,;-2.67,1.54,;-1.33,.77,;,1.54,;1.33,.77,;2.67,1.54,;4,.77,;4,-.77,;2.67,-1.54,;1.33,-.77,;5.33,-1.54,;6.67,-.77,;8,-1.54,;8,-3.08,;6.67,-3.85,;5.33,-3.08,;-5.33,1.54,;-6.67,.77,;-8,1.54,;-8,3.08,;-6.67,3.85,;-5.33,3.08,;-2.67,-1.54,;-1.2,-1.06,;-.3,-2.31,;-1.2,-3.56,;-2.67,-3.08,;-4,-3.85,)|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cc[nH]c(=O)c2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-6,-3.85,;-4.67,-3.08,;-4.67,-1.54,;-3.33,-.77,;-3.33,.77,;-2,1.54,;-.67,.77,;.67,1.54,;2,.77,;3.33,1.54,;4.67,.77,;4.67,-.77,;3.33,-1.54,;2,-.77,;6,-1.54,;7.34,-.77,;8.67,-1.54,;8.67,-3.08,;7.34,-3.85,;6,-3.08,;-4.67,1.54,;-4.67,3.08,;-6,3.85,;-7.34,3.08,;-7.34,1.54,;-8.67,.77,;-6,.77,;-2,-1.54,;-.54,-1.06,;.37,-2.31,;-.54,-3.56,;-2,-3.08,;-3.33,-3.85,)|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cc[nH]n2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-6.15,-3.85,;-4.82,-3.08,;-4.82,-1.54,;-3.48,-.77,;-3.48,.77,;-2.15,1.54,;-2.15,3.08,;-.82,3.85,;.52,3.08,;1.85,3.85,;3.19,3.08,;3.19,1.54,;1.85,.77,;.52,1.54,;4.52,.77,;4.52,-.77,;5.85,-1.54,;7.19,-.77,;7.19,.77,;5.85,1.54,;-4.82,1.54,;-6.28,1.06,;-7.19,2.31,;-6.28,3.56,;-4.82,3.08,;-2.15,-1.54,;-.68,-1.06,;.22,-2.31,;-.68,-3.56,;-2.15,-3.08,;-3.48,-3.85,)|
Nc1cc(C(CCNC23CCC(CC2)(CC3)c2ccccc2)c2ccn(Cc3cccc(O)c3)n2)c2nn[nH]c2n1
Nc1cc(C(CCNC23CCC(CC2)([C@H](O)C3)c2ccccc2)c2ccn(CCc3cccc(O)c3)n2)c2nn[nH]c2n1 |r,wD:14.15,(-1.84,-8.47,;-.5,-7.7,;-.5,-6.16,;.83,-5.39,;.83,-3.85,;2.16,-3.08,;2.16,-1.54,;3.5,-.77,;3.5,.77,;2.16,1.54,;2.16,3.08,;3.5,3.85,;2.73,2.52,;4.27,2.1,;4.83,3.08,;6.16,3.85,;4.83,1.54,;3.5,5.39,;2.16,6.16,;2.16,7.7,;3.5,8.47,;4.83,7.7,;4.83,6.16,;-.5,-3.08,;-1.91,-3.71,;-2.94,-2.56,;-2.17,-1.23,;-2.8,.18,;-1.89,1.42,;-2.52,2.83,;-1.61,4.08,;-2.24,5.48,;-3.77,5.64,;-4.68,4.4,;-6.16,4.8,;-4.05,2.99,;-.66,-1.55,;2.16,-6.16,;3.63,-5.68,;4.53,-6.93,;3.63,-8.18,;2.16,-7.7,;.83,-8.47,)|
COCCN(CCC(c1ccn(Cc2cccc(O)c2)n1)c1cc(N)nc2[nH]nnc12)C12CCC(CC1)([C@H](O)C2)c1ccccc1 |r|
Nc1cc(C(CCN(CNC=O)C23CCC(CC2)([C@H](O)C3)c2ccccc2)c2ccn(Cc3cccc(O)c3)n2)c2nn[nH]c2n1 |r|
Nc1cc(C(CCN(CCO)C23CCC(CC2)(CC3)c2ccccc2)c2ccn(Cc3cccc(O)c3)n2)c2nn[nH]c2n1
Nc1cc(C(CCN[C@H]2C[C@@H](O)[C@H](Cc3ccccc3)C2)c2cnn(Cc3cccc(O)c3)c2)c2nn[nH]c2n1 |r|
Nc1cc(C(CCN2C[C@H](O)[C@@H](Cc3ccccc3)C2)c2cnn(Cc3cccc(O)c3)c2)c2nn[nH]c2n1 |r|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2cncc(F)c2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-6,-4.62,;-4.67,-3.85,;-4.67,-2.31,;-3.33,-1.54,;-3.33,,;-2,.77,;-2,2.31,;-.67,3.08,;.67,2.31,;2,3.08,;3.33,2.31,;3.33,.77,;2,,;.67,.77,;4.67,,;4.67,-1.54,;6,-2.31,;7.34,-1.54,;7.34,,;6,.77,;-4.67,.77,;-6,,;-7.34,.77,;-7.34,2.31,;-6,3.08,;-6,4.62,;-4.67,2.31,;-2,-2.31,;-.54,-1.83,;.37,-3.08,;-.54,-4.33,;-2,-3.85,;-3.33,-4.62,)|
Nc1cc(C(CCN[C@H]2CC[C@@H](CC2)c2ccccc2)c2ccc(F)nc2)c2nn[nH]c2n1 |r,wU:8.7,wD:11.14,(-5.33,-3.85,;-4,-3.08,;-4,-1.54,;-2.67,-.77,;-2.67,.77,;-1.33,1.54,;-1.33,3.08,;,3.85,;1.33,3.08,;2.67,3.85,;4,3.08,;4,1.54,;2.67,.77,;1.33,1.54,;5.33,.77,;5.33,-.77,;6.67,-1.54,;8,-.77,;8,.77,;6.67,1.54,;-4,1.54,;-4,3.08,;-5.33,3.85,;-6.67,3.08,;-8,3.85,;-6.67,1.54,;-5.33,.77,;-1.33,-1.54,;.13,-1.06,;1.04,-2.31,;.13,-3.56,;-1.33,-3.08,;-2.67,-3.85,)|
Nc1cc(C(CCNCc2ccccc2)c2cnn(Cc3cccc(O)c3)c2)c2nn[nH]c2n1
CCC(c1cnn(Cc2cccc(O)c2)c1)c1cc(N)nc2[nH]nnc12
Nc1cc(C(CCNCc2cccc(CO)c2)c2cnn(Cc3cccc(O)c3)c2)c2nn[nH]c2n1
Nc1cc(C(CCNCc2cccc(O)c2)c2cnn(Cc3cccc(O)c3)c2)c2nn[nH]c2n1
Nc1cc(C(CCNC23CCC(CC2)(CC3)c2ccccc2)c2cnn(CCc3cccc(O)c3)c2)c2nn[nH]c2n1
Nc1cc(C(CCNC23CCC(CC2)([C@H](O)C3)c2ccccc2)c2cnn(Cc3cccc(O)c3)c2)c2nn[nH]c2n1 |r|
Nc1cc(C(CCNC23CCC(CC2)([C@@H](O)C3)c2ccccc2)c2cnn(Cc3cccc(O)c3)c2)c2nn[nH]c2n1 |r|
Nc1cc(C(CCN[C@@H]2CC[C@@H](Cc3ccccc3)C2)c2cnn(CCc3cccc(O)c3)c2)c2nn[nH]c2n1 |r|
Nc1cc(C(CCN[C@@H]2C[C@H](O)[C@@H](Cc3ccccc3)C2)c2cnn(CCc3cccc(O)c3)c2)c2nn[nH]c2n1 |r|
NC1CCC(C1)Oc1cccc(Cn2cc(cn2)C(CCO)c2cc(N)nc3[nH]nnc23)c1
O=c1[nH]c(=S)n(Cc2ccccc2[C@H]2CCCCN2)c2cc[nH]c12 |r|
O=c1[nH]c(=S)n(Cc2ccccc2[C@@H]2CCCCN2)c2cc[nH]c12 |r|
Clc1ccc(Cn2c3cc[nH]c3c(=O)[nH]c2=S)c(c1)[C@H]1CCCCN1 |r|
Clc1ccc(Cn2c3cc[nH]c3c(=O)[nH]c2=S)c(c1)[C@@H]1CCCCN1 |r|
Clc1ccc(Cn2c3cc[nH]c3c(=O)[nH]c2=S)c(c1)[C@H]1CCCN1 |r|
Clc1ccc(Cn2c3cc[nH]c3c(=O)[nH]c2=S)c(c1)[C@@H]1CCCN1 |r|
Clc1ccc(Cn2c3cc[nH]c3c(=O)[nH]c2=S)c(c1)[C@H]1COCCN1 |r|
Clc1ccc(Cn2c3cc[nH]c3c(=O)[nH]c2=S)c(c1)[C@@H]1COCCN1 |r|
Clc1ccc(Cn2c3nc[nH]c3c(=O)[nH]c2=S)c(c1)C1COCCN1
O=c1[nH]c(=S)n(Cc2ccccc2[C@H]2CCCCCN2)c2cc[nH]c12 |r|
O=c1[nH]c(=S)n(Cc2ccccc2[C@@H]2CCCCCN2)c2cc[nH]c12 |r|
Clc1ccc(Cn2c3nc[nH]c3c(=O)[nH]c2=S)c(c1)C1CCCCCN1
O=c1[nH]c(=S)n(Cc2ccccc2[C@H]2COCCN2)c2cc[nH]c12 |r|
CN1CCNC(C1)c1ccccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S
FC(F)(F)[C@@H]1CCN[C@@H](C1)c1ccccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r|
FC(F)(F)[C@H]1CCN[C@H](C1)c1ccccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r|
FC(F)(F)C1CCC(NC1)c1ccccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S
FC1(F)CCN[C@H](C1)c1ccccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r|
FC1(F)CCN[C@@H](C1)c1ccccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r|
FC(F)(F)[C@H]1CCN[C@H](C1)c1ccccc1Cn1c2nc[nH]c2c(=O)[nH]c1=S |r|
FC(F)(F)[C@@H]1CCN[C@@H](C1)c1ccccc1Cn1c2nc[nH]c2c(=O)[nH]c1=S |r|
FC1(F)CCNC(C1)c1ccccc1Cn1c2nc[nH]c2c(=O)[nH]c1=S
FC1CCC(NC1)c1ccccc1Cn1c2nc[nH]c2c(=O)[nH]c1=S
FC(F)(F)[C@@H]1CCN[C@@H](C1)c1ncccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r|
FC(F)(F)[C@H]1CCN[C@H](C1)c1ncccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r|
FC(F)(F)[C@@H]1CCN[C@H](C1)c1ccccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r|
FC(F)(F)[C@H]1CCN[C@@H](C1)c1ccccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r|
FC(F)(F)[C@H]1CCN[C@@H](C1)c1ccccc1Cn1c2nc[nH]c2c(=O)[nH]c1=S |r|
FC(F)(F)[C@@H]1CCN[C@H](C1)c1ccccc1Cn1c2nc[nH]c2c(=O)[nH]c1=S |r|
FC(F)[C@H]1CCN[C@H](C1)c1ccccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r|
FC(F)[C@@H]1CCN[C@@H](C1)c1ccccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r|
O=c1[nH]c(=S)n(Cc2cccnc2C2CCCCN2)c2cc[nH]c12
FC(F)(F)[C@H]1CCN[C@H](C1)c1cccnc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r|
FC(F)(F)[C@H]1CCN[C@H](C1)c1cnccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r|
O=c1[nH]c(=S)n(Cc2cccc3CCNCc23)c2cc[nH]c12
NC1(CCC1)c1ccc(Cn2c3cc[nH]c3c(=O)[nH]c2=S)cc1
O=c1[nH]c(=S)n(Cc2ccc3CNCc3c2)c2cc[nH]c12
O=c1[nH]c(=S)n(Cc2cccc3CNCc23)c2cc[nH]c12
NC1(CCC1)c1cccc(Cn2c3cc[nH]c3c(=O)[nH]c2=S)c1
O=c1[nH]c(=S)n(Cc2ccccc2C2CCCNC2)c2cc[nH]c12
O=c1[nH]c(=S)n(Cc2ccccc2[C@H]2CNCCO2)c2cc[nH]c12 |r|
O=c1[nH]c(=S)n(Cc2ccccc2C2CCNCC2)c2cc[nH]c12
FC(F)(F)[C@@H]1CCN[C@H](C1)c1ncccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r|
FC(F)(F)[C@H]1CCN[C@@H](C1)c1ncccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r|
CCCC1=CC(=O)NC(=S)N1
Cc1ccc2nc(-c3cccnc3)c(Nc3ccc4c(c3)OCO4)n2c1
COc1ccc(-c2nc3cc(C)ccn3c2Nc2ccc3c(c2)OCO3)cc1
Cc1ccn2c(Nc3ccc4c(c3)OCO4)c(-c3ccc(O)cc3)nc2c1
COc1ccc2c(c1)c(-c1c[nH]c(NC(=O)C3CC(=O)OC3(C)C)n1)c(C)n2C
COc1ccc2sc(C(=O)Nc3nnn[nH]3)c(OC(C)C)c2c1
CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](N)Cc1cccs1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
[#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-c1ccccc1)-[#6](-[#6])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O
CN(C)CCCn1c(=S)[nH]c2cc(F)c(F)cc2c1=O
CN(C)CCn1c(=S)[nH]c2ccccc2c1=O
[O-][N+](=O)c1ccc(cc1)C(=O)Nn1c(=S)[nH]c2ccc(F)cc2c1=O
COc1cc2[nH]c(=S)n(N(C)C)c(=O)c2cc1OC
Fc1ccc2[nH]c(=S)n(NC(=O)c3ccc(CN4CCCCC4)cc3)c(=O)c2c1
OCCCCCn1c(=S)[nH]c2ccccc2c1=O
CN(C)CCCCCCn1c(=S)[nH]c2ccc(F)cc2c1=O
CN(C)CCCn1c(=S)[nH]c2cc(Cl)ccc2c1=O
CN(C)CCCCCn1c(=O)[nH]c2ccccc2c1=O
CCN(CC)CCn1c(=S)[nH]c2ccccc2c1=O
CC(C)(C)C(=O)Nn1c(=S)[nH]c2ccc(F)cc2c1=O
Fc1ccc2[nH]c(=S)n(NC(=O)c3ccccc3)c(=O)c2c1
COc1cc2[nH]c(=S)n(NC(=O)c3cccc(F)c3)c(=O)c2cc1OC
Cc1ccc(cc1)S(=O)(=O)Nn1c(=S)[nH]c2ccc(F)cc2c1=O
Fc1ccc2[nH]c(=S)n(Nc3ncc(cc3Cl)C(F)(F)F)c(=O)c2c1
Fc1ccc(Nn2c(=S)[nH]c3ccc(F)cc3c2=O)cc1
CCn1c(=S)[nH]c2ccc(F)cc2c1=O
COc1cc2[nH]c(=S)n(O)c(=O)c2cc1OC
CN(C)CCCn1c(=S)[nH]c2ccccc2c1=O
O=c1n(CCN2CCCCC2)c(=S)[nH]c2ccccc12
Fc1cccc(c1)C(=O)Nn1c(=S)[nH]c2ccc(F)cc2c1=O
FC(F)(F)c1ccc(cc1)C(=O)Nn1c(=S)[nH]c2cc3OCCOc3cc2c1=O
Fc1cccc(NC(=S)Nn2c(=S)[nH]c3ccc(F)cc3c2=O)c1
CN(C)CCCn1c(=S)[nH]c2c(Cl)cc(Cl)cc2c1=O
Fc1ccc2[nH]c(=S)n(NC(=O)c3ccc(cc3)C(F)(F)F)c(=O)c2c1
CN(C)CCCn1c(=S)[nH]c2ccc(Cl)cc2c1=O
COc1cc2[nH]c(=S)n(N)c(=O)c2cc1OC
COc1cc2[nH]c(=S)n(NC(=O)c3ccc(cc3)C(F)(F)F)c(=O)c2cc1OC
Nn1c(=S)[nH]c2ccc(F)cc2c1=O
CN(C)CCCn1c(=S)[nH]c2ccc(F)cc2c1=O
Nn1c(=S)[nH]c2cc(F)c(F)cc2c1=O
CCC(=O)Nn1c(=S)[nH]c2ccc(F)cc2c1=O
CN(C)CCCCn1c(=O)[nH]c2ccccc2c1=O
CN1CCN(CCCn2c(=S)[nH]c3ccccc3c2=O)CC1
CC(C)n1c(=S)[nH]c2cc3OCCOc3cc2c1=O
CC(=O)Oc1ccccc1C(=O)O
c1cc(ccc1C(=O)NN)O
CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
CC(C)OCCN1c2cc[nH]c2C(=O)NC1=S
NNC(=O)c1ccc(N)cc1
Cc1nn(nc1COc1cc(N)nc2[nH]nnc12)-c1ccccc1
Cc1c(COc2cc(N)nc3[nH]nnc23)cccc1-c1cccc(F)c1
Nc1cc(OCc2ccccc2-n2cccn2)c2nn[nH]c2n1
Nc1cc(OCc2cn(nn2)-c2ccccc2)c2nn[nH]c2n1
Cc1c(COc2cc(N)nc3[nH]nnc23)cccc1-c1ccn(C)n1
Nc1cc(OCc2cc(ccc2Cl)-c2cccc(F)c2)c2nn[nH]c2n1
Nc1cc(OCc2ccc(Cl)cc2)c2nn[nH]c2n1
Cn1ccc(n1)-c1cccc(COc2cc(N)nc3[nH]nnc23)c1
Nc1cc(OCc2cccc(c2)-c2cccc(F)c2)c2nn[nH]c2n1
CS(=O)(=O)c1ccccc1COc1cc(N)nc2[nH]nnc12
Nc1cc(OCc2ccccc2Cl)c2nn[nH]c2n1
Nc1cc(OCc2ccccc2)c2nn[nH]c2n1
c1ccc(cc1)COc2c3c(nc(n2)N)nn[nH]3
Nc1cc(OCc2nn(nc2CO)-c2ccccc2)c2nn[nH]c2n1
Nc1cc(OCc2nn(nc2C(F)F)-c2ccccc2)c2nn[nH]c2n1
Nc1cc(OCc2cc(no2)-c2ccccc2)c2nn[nH]c2n1
Nc1cc(OCc2c(Cl)cccc2Cl)c2nn[nH]c2n1
Cn1cc(cn1)-c1cccc(COc2cc(N)nc3[nH]nnc23)c1
Nc1cc(OCc2ncc(o2)-c2ccccc2)c2nn[nH]c2n1
Nc1cc(OCc2cccc(c2)-c2ccccc2F)c2nn[nH]c2n1
Nc1cc(OCc2cccc(Cl)c2)c2nn[nH]c2n1
Nc1cc(OCc2ccccc2F)c2nn[nH]c2n1
Nc1ncnc2n(cc(-c3ccc4cc[nH]c4c3)c12)-c1ccc(OCCNCCO)cc1
CN(C)Cc1ccc(cc1)-n1cc(-c2ccc3cc[nH]c3c2)c2c(Cl)ccnc12
NCc1ccc(cc1)-n1cc(c(n1)C(F)(F)F)-c1ccc2cc[nH]c2c1
FC(F)(F)c1nn(cc1-c1ccc2cc[nH]c2c1)-c1ccc(Cc2nc[nH]n2)cc1
N[C@@H](c1ccc(cc1)-n1cc(c(n1)C(F)(F)F)-c1ccc2cc[nH]c2c1)C(F)(F)F |r|
NCCCCn1cc(c(n1)C(F)(F)F)-c1ccc2cc[nH]c2c1
NC(=O)CCn1cc(c(n1)C(F)(F)F)-c1ccc2cc[nH]c2c1
NC(=O)Cn1cc(c(n1)C(F)(F)F)-c1ccc2cc[nH]c2c1
OC(=O)CCn1cc(c(n1)C(F)(F)F)-c1ccc2cc[nH]c2c1
NC[C@H]1C[C@@H](C1)n1cc(c(n1)C(F)(F)F)-c1ccc2cc[nH]c2c1 |r,wU:4.6,wD:2.1,(25.4,-16.59,;26.43,-15.44,;25.94,-13.98,;26.63,-12.6,;25.26,-11.92,;24.57,-13.29,;24.77,-10.46,;25.67,-9.2,;24.76,-7.96,;23.3,-8.45,;23.3,-9.99,;22.04,-7.55,;22.2,-6.02,;20.64,-8.18,;20.7,-6.77,;25.23,-6.5,;24.19,-5.37,;24.65,-3.9,;26.17,-3.57,;26.93,-2.23,;28.45,-2.55,;28.61,-4.08,;27.2,-4.72,;26.74,-6.17,)|
N[C@@H]1CC[C@H](C1)n1cc(c(n1)C(F)(F)F)-c1ccc2cc[nH]c2c1 |r|
c1ccc(cc1)[C@@H]2C[C@@H](c3c2cccc3)NCC[C@H](c4ccccc4)c5cc(nc6c5nn[nH]6)N
c1ccc(cc1)[C@@H](CCNC23CCC(CC2)(CC3)c4ccccc4)c5cc(nc6c5nn[nH]6)N
COC(=O)c1cccc(Cc2cc(N)nc3[nH]nnc23)c1
Nc1cc(Cc2ccc(Cl)cc2)c2nn[nH]c2n1
Nc1nc(Cc2ccccc2)c2nn[nH]c2n1
Nc1nc(CCc2ccccc2)c2nn[nH]c2n1
CN(Cc1ccccc1)c1nc(N)nc2[nH]nnc12
Nc1nc(NCc2ccccc2)c2nn[nH]c2n1
c1ccc(cc1)C[C@H](c2ccccc2)c3cc(nc4c3nn[nH]4)N
Nc1cc(C(CCc2ccccc2)c2ccccc2)c2nn[nH]c2n1
Nc1cc([C@H](CCCc2ccccc2)c2ccccc2)c2nn[nH]c2n1 |r|
Nc1cc([C@H](CCOCc2ccccc2)c2ccccc2)c2nn[nH]c2n1 |r|
Nc1cc([C@H](CCNCc2ccccc2)c2ccccc2)c2nn[nH]c2n1 |r|
Nc1cc([C@H](CCNCc2ccccn2)c2ccccc2)c2nn[nH]c2n1 |r|
Nc1cc([C@H](CCNCc2ccccc2C(F)(F)F)c2ccccc2)c2nn[nH]c2n1 |r|
Nc1cc([C@H](CCN[C@H]2CCc3ccccc23)c2ccccc2)c2nn[nH]c2n1 |r|
Nc1cc([C@H](CCN[C@@H]2CC[C@@H](c3ccccc3)c3ccccc23)c2ccccc2)c2nn[nH]c2n1 |r|
Nc1cc([C@H](CCN[C@@H]2CC[C@H](C2)c2ccccc2)c2ccccc2)c2nn[nH]c2n1 |r|
c1ccc(cc1)C2CCC(CC2)NCC[C@H](c3ccccc3)c4cc(nc5c4nn[nH]5)N
Nc1cc([C@H](CCN[C@@H]2CC[C@H](OC2)c2ccccc2)c2ccccc2)c2nn[nH]c2n1 |r|
Nc1cc(C(CCNC23CCC(CC2)(OC3)c2ccccc2)c2ccccc2)c2nn[nH]c2n1 |(4.37,-54.45,;5.71,-53.68,;5.71,-52.14,;7.04,-51.36,;7.04,-49.82,;8.37,-49.05,;9.71,-49.81,;11.04,-49.04,;12.38,-49.81,;12.38,-51.34,;13.7,-52.11,;15.05,-51.34,;13.82,-51.06,;13.7,-50.02,;15.04,-49.8,;13.7,-49.02,;16.37,-52.11,;16.37,-53.66,;17.71,-54.43,;19.04,-53.66,;19.04,-52.11,;17.71,-51.34,;5.7,-49.06,;5.7,-47.52,;4.36,-46.75,;3.03,-47.52,;3.04,-49.07,;4.38,-49.83,;8.38,-52.13,;9.85,-51.65,;10.76,-52.9,;9.85,-54.15,;8.38,-53.67,;7.04,-54.45,)|
Nc1cc([C@H](CCCN2CCC(CC2)c2ccccc2)c2ccccc2)c2nn[nH]c2n1 |r|
CN(CC[C@H](c1ccccc1)c1cc(N)nc2[nH]nnc12)C12CCC(CC1)(CC2)c1ccccc1 |r|
Nc1cc([C@H](CCN(CCF)C23CCC(CC2)(CC3)c2ccccc2)c2ccccc2)c2nn[nH]c2n1 |r|
Nc1cc(Cc2ccn(n2)-c2ccc(F)cc2)c2nn[nH]c2n1
Nc1cc(Cc2ccn(n2)-c2ccccc2)c2nn[nH]c2n1
Nc1cc(Cc2ccn(n2)-c2ccccn2)c2nn[nH]c2n1
Nc1cc(Cc2ccn(n2)-c2cccc(c2)-c2ccccc2)c2nn[nH]c2n1
Nc1cc(Cc2ccn(Cc3ccccc3)n2)c2nn[nH]c2n1
Nc1cc(Cc2ccn(Cc3ccc4ccccc4c3)n2)c2nn[nH]c2n1
Nc1cc(Cc2ccn(Cc3cccc(c3)-c3ccccc3)n2)c2nn[nH]c2n1
Nc1cc(Cc2ccn(Cc3ccc4cnccc4c3)n2)c2nn[nH]c2n1
Nc1cc(Cc2ccn(Cc3ccc4CNCCc4c3)n2)c2nn[nH]c2n1
Nc1cc(Cc2ccn(Cc3cccc(Cc4ccccc4)c3)n2)c2nn[nH]c2n1
Nc1cc(Cc2ccn(Cc3cccc(Oc4ccccc4)c3)n2)c2nn[nH]c2n1
Nc1cc(Cc2ccn(Cc3cccc(Oc4cccc5CNCc45)c3)n2)c2nn[nH]c2n1
Nc1cc(Cc2ccn(Cc3cccc(O[C@H]4CCNC4)c3)n2)c2nn[nH]c2n1 |r|
Nc1cc(Cc2ccn(Cc3cccc(c3)C3CCNCC3)n2)c2nn[nH]c2n1
COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
CC(C)NCc1ccccc1Cn1c2nc[nH]c2c(=O)[nH]c1=S
O=c1[nH]c(=S)n(Cc2ccccc2CN2CCC2)c2cc[nH]c12
NC(c1ccccc1)c1ccccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S
CC(C)(C)CNCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S
CC(=O)NCc1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S
CNCc1c(Cl)cccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S
CNCc1ccc(Cl)cc1Cn1c2cc[nH]c2c(=O)[nH]c1=S
CN[C@H](C)c1cc(Cl)ccc1Cn1c2cc[nH]c2c(=O)[nH]c1=S |r|
C[C@@H](N)c1cc(Cl)ccc1Cn1c2nc[nH]c2c(=O)[nH]c1=S |r|
Cc1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1
Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1
COc1ccccc1NC(=O)CSc1nc2ccccc2[nH]1
O=C(Cn1c2ccccc2[nH]c1=S)Nc1ccccc1
O=C(Cn1c2ccccc2[nH]c1=S)NCc1ccccc1
Clc1ccccc1NC(=O)Cn1c2ccccc2[nH]c1=S
Clc1cccc(NC(=O)Cn2c3ccccc3[nH]c2=S)c1
Clc1ccc(NC(=O)Cn2c3ccccc3[nH]c2=S)cc1
[O-][N+](=O)c1ccccc1NC(=O)Cn1c2ccccc2[nH]c1=S
Cc1ccccc1NC(=O)Cn1c2ccccc2[nH]c1=S
Cc1cccc(NC(=O)Cn2c3ccccc3[nH]c2=S)c1
COc1ccccc1NC(=O)Cn1c2ccccc2[nH]c1=S
COc1ccc(NC(=O)Cn2c3ccccc3[nH]c2=S)cc1
NNC(=O)Cn1c2ccccc2[nH]c1=S
Nc1cc2c3c(cccc3c1)C(=O)N(N)C2=O
CN1CCc2nc3sc(C(=O)Nc4cccc(C#N)c4)c(N)c3cc2C1
COc1ccc(C(=O)Nc2ccc(-c3nnc(S)o3)cc2)cc1
CCCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC
CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
NCCCCCCc1c[nH]c2ccc(F)cc12
CN1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
NCc1c[nH]c2ccc(F)cc12
CCN(CC)Cc1c[nH]c2ccc(F)cc12
CN1CCN(Cc2c[nH]c3ccc(F)cc23)CC1
c1cc2c(cc1F)c(c[nH]2)CCN
CNCCc1c[nH]c2ccc(F)cc12
CCNCCc1c[nH]c2ccc(F)cc12
CCCNCCc1c[nH]c2ccc(F)cc12
CCCCNCCc1c[nH]c2ccc(F)cc12
CN(C)CCc1c[nH]c2ccc(F)cc12
CCN(CC)CCc1c[nH]c2ccc(F)cc12
Fc1ccc2[nH]cc(CCN3CCCC3)c2c1
CN1CCN(CCc2c[nH]c3ccc(F)cc23)CC1
NCCCc1c[nH]c2ccc(F)cc12
CNCCCc1c[nH]c2ccc(F)cc12
CCNCCCc1c[nH]c2ccc(F)cc12
CCCNCCCc1c[nH]c2ccc(F)cc12
CCCCNCCCc1c[nH]c2ccc(F)cc12
CN(C)CCCc1c[nH]c2ccc(F)cc12
CCN(CC)CCCc1c[nH]c2ccc(F)cc12
Fc1ccc2[nH]cc(CCCN3CCCC3)c2c1
NCCCCc1c[nH]c2ccc(F)cc12
NCCCCCc1c[nH]c2ccc(F)cc12
OC(=O)\C=C\C(=O)Nc1ccc(C(O)=O)c(Nc2cccc(c2)C(F)(F)F)c1
OC(=O)c1ccc(cc1Nc1cccc(c1)C(F)(F)F)[N+]([O-])=O
OC(=O)c1cc(F)ccc1Nc1cccc(c1)C(F)(F)F
c1ccc(c(c1)C(=O)O)Nc2cccc(c2)C(F)(F)F
NCCCC(=O)Nc1ccc(C(O)=O)c(Nc2cccc(c2)C(F)(F)F)c1
OCCCC(=O)Nc1ccc(C(O)=O)c(Nc2cccc(c2)C(F)(F)F)c1
OC(=O)c1ccc(NC(=O)c2ccccc2)cc1Nc1cccc(c1)C(F)(F)F
CC(=O)Nc1ccc(C(O)=O)c(Nc2cccc(c2)C(F)(F)F)c1
OC(=O)c1cc(Br)ccc1Nc1cccc(c1)C(F)(F)F
OC(=O)c1cc(Cl)ccc1Nc1cccc(c1)C(F)(F)F
OC(=O)c1cccc(Nc2cccc(c2)C(F)(F)F)c1C(O)=O
CCC1=CCCc2cc(OC)ccc12 |t:2|
CC(C)CN1C(=S)N=C2N=CN=C2C1=O |c:9,11,t:7|
CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-]
COc1cc(OC)c(cc1OC)C1NC(N)=Nc2nc3ccccc3n12 |c:16|
Cn1c2nc(NCCN)n(CCCOc3ccccc3)c2c(=O)[nH]c1=O
C(N=Nc1nc2ccccc2[nH]1)c1c[nH]c2ccccc12 |w:2.2|
COc1ccccc1N1CCN(CC1)C(=O)CSc1ncccc1-c1nc2ccccc2[nH]1
COc1cc(ccc1OCC(O)=O)-c1nc(c([nH]1)-c1ccccc1)-c1ccccc1
COc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN(C)C)c(=O)[nH]c2c1
Oc1ccccc1CN1CCCN(Cc2ccccc2O)C1
NC1=Nc2nc3ccccc3n2C(N1)c1ccc(OCC(O)=O)cc1 |t:1|
CCNC(=O)CCCc1c[nH]c2ccc(F)cc12
CNC(=O)CCCc1c[nH]c2ccc(F)cc12
NC(=O)CCCCc1c[nH]c2c(F)cccc12
NC(=O)CCCCc1c[nH]c2ccc(F)cc12
NC(=O)CCc1c[nH]c2ccc(F)cc12
NC(=O)CCCc1c[nH]c2c(F)cccc12
NC(=O)CCc1c[nH]c2c(F)cccc12
NC(=O)CCCc1c[nH]c2ccc(F)cc12
Fc1ccc2[nH]cc(CCCC#N)c2c1
NCC(N)CCc1c[nH]c2ccc(F)cc12
Fc1ccc2[nH]cc(CCCSC#N)c2c1
ONCCCc1c[nH]c2ccc(F)cc12
CCN(CCCc1c[nH]c2ccc(F)cc12)S(C)(=O)=O
CCN(CCc1c[nH]c2ccc(F)cc12)S(C)(=O)=O
CCCc1c[nH]c2ccc(F)cc12
CCSCCCc1c[nH]c2ccc(F)cc12
CCSCCc1c[nH]c2ccc(F)cc12
NCCSCCCc1c[nH]c2c(F)cccc12
NCCSCCc1c[nH]c2c(F)cccc12
NCCSCCCc1c[nH]c2ccc(F)cc12
NCCSCCc1c[nH]c2ccc(F)cc12
OCCNCCCc1c[nH]c2ccc(F)cc12
OCCNCCc1c[nH]c2ccc(F)cc12
Fc1ccc2[nH]cc(CCCNCc3ccccc3)c2c1
Fc1ccc2[nH]cc(CCCN3CCN(CC3)c3ccccc3)c2c1
NCCCCc1c[nH]c2c(F)cccc12
NCCCc1c[nH]c2c(F)cccc12
NCCc1c[nH]c2c(F)cccc12
NCCc1c[nH]c2ccccc12
CCC(C)CC(C)CC(O)(CO)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C=C([C@@H](C)CO)C(=O)C=C12 |r,t:22,30|
CCC(C)CC(C)CC(O)(CO)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C=C([C@H](C)CO)C(=O)C=C12 |r,t:22,30|
CCC(C)CC(C)CC(O)(CO)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)[C@H]3O[C@@]3(C(=C)CO)C(=O)C=C12 |r,t:32|
CCC(C)CC(C)CC(C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)[C@H]3O[C@@]3(C(=C)CO)C(=O)C=C12 |r,t:30|
C1Oc2cc3nn4CCCSc4c3cc2O1
C1CSc2n(C1)nc1ccccc21
C1Cn2nc3cc4OCOc4cc3c2S1
C1Cn2nc3ccccc3c2S1
C1Oc2cc3nn4CCCOc4c3cc2O1
C1Oc2n(nc3ccccc23)-c2ccccc12
C1COc2n(C1)nc1ccccc21
CC1(C)COc2n1nc1ccccc21
CC1COc2n1nc1ccccc21
CC(CBr)n1n(CC(=O)N2CCOCC2)c2ccccc2c1=O
CC(CCl)n1n(c2ccccc2c1=O)S(C)(=O)=O
CC(COC(C)=O)n1n(C(C)=O)c2ccccc2c1=O
CC(C)n1n(CC(=O)N2CCOCC2)c2ccccc2c1=O
CC(C)n1n(C(C)=O)c2ccccc2c1=O
CC(C)n1n(c2ccccc2c1=O)S(C)(=O)=O
CC(COC(C)=O)n1[nH]c2ccccc2c1=O
OCCCn1[nH]c2ccccc2c1=O
OCCn1[nH]c2ccccc2c1=O
CCCCCCCCn1[nH]c2ccccc2c1=O
CCCCn1[nH]c2ccccc2c1=O
CC(C)n1[nH]c2ccccc2c1=O
COc1n(nc2ccccc12)-c1ccc(cc1)C#C
COc1n(nc2ccccc12)-c1cccc(I)c1
COc1n(nc2ccccc12)-c1ccc(I)cc1
COc1n(nc2ccccc12)-c1cccc(Cl)c1
COc1n(nc2ccccc12)-c1ccccc1
COCCn1nc2ccccc2c1OC
COc1n(CCCCCO)nc2ccccc12
COc1n(CCCCO)nc2ccccc12
CCCCCCCCn1nc2ccccc2c1OCC
CCCCCCCCn1nc2ccccc2c1OC
CCCCCn1nc2ccccc2c1OC
CCCCn1nc2ccccc2c1OCC
CCCCn1nc2ccccc2c1OC
COc1n(nc2cc3OCOc3cc12)C(C)C
COCCOc1n(nc2ccccc12)C(C)C
CCOc1n(nc2ccccc12)C(C)C
COc1n(nc2ccccc12)C(C)C
COc1ccc(OC)c(c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O
COc1ccccc1-c1cc(=O)[nH]c(=S)[nH]1
COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCOC(C)C
COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCO
COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCN
COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O
COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CC(=O)NCCN
Oc1ccccc1CCCNCc1ccccc1F
Oc1ccccc1CNCCCc1ccccc1
Oc1ccccc1CCNCc1ccc(F)cc1
Oc1ccccc1CN1CCCCC1
Oc1ccccc1CNCCCc1c[nH]c2ccc(F)cc12
Oc1ccccc1CNCCc1c[nH]c2ccc(F)cc12
Oc1ccccc1CCCNCc1ccc(F)cc1
Oc1ccccc1CCCNCc1ccccc1
Oc1ccccc1CCNCc1ccccc1O
Oc1ccccc1CNCCc1ccccc1
Oc1ccccc1CC1CCCNC1
C(N1CCN(Cc2ccccc2)CC1)c1ccccc1
Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1
Oc1ccccc1CCNCc1cccc(F)c1
Oc1ccccc1CCCNCc1ccccc1O
Oc1ccccc1CNCCCc1ccccc1F
Oc1ccccc1CN1CCN(Cc2ccccc2O)CC1
Fc1ccccc1CN1CCN(Cc2ccccc2F)CC1
Fc1cccc(CN2CCN(Cc3cccc(F)c3)CC2)c1
COc1ccccc1CCCNCc1ccccc1O
Oc1ccccc1CNCCc1ccccc1F
Oc1ccccc1CCCNCc1cccc(F)c1
Oc1ccccc1CCNCc1ccccc1F
Oc1ccccc1CCNCc1ccccc1
COc1ccccc1CCNCc1ccccc1O
COc1cc(\C=N\Nc2nncc3ccccc23)ccc1O
COc1ccc(\C=N\Nc2nncc3ccccc23)cc1O
CN(C)c1ccc(\C=N\Nc2nncc3ccccc23)cc1
COc1cc(\C=N\Nc2ccc(F)cc2)ccc1O
COc1cc(\C=N\NC(=O)c2ccncc2)ccc1O
CN(C)c1ccc(\C=N\NC(=O)c2ccncc2)cc1
OC\C=N\Nc1ccc(F)cc1
OC\C=N\Nc1nncc2ccccc12
c1cnccc1C(=O)NN
COc1ccc(\C=N\Nc2ccc(F)cc2)cc1O
c1ccc2c(c1)cnnc2NN
CN(C)c1ccc(\C=N\Nc2ccc(F)cc2)cc1
COc1ccc(\C=N\NC(=O)c2ccncc2)cc1O
OC\C=N\NC(=O)c1ccncc1
NNc1ccc(F)cc1
Cc1cc(N)c2cc(NC(=O)\C=C\c3ccccc3C(F)(F)F)ccc2n1
Cc1cc(N)c2cc(NC(=O)C(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
Cc1cc(N)c2cc(NC(=O)\C=C\c3ccccc3Cl)ccc2n1
Cc1cc(NCc2ccccc2)c2cc(NC(=O)\C=C\c3ccccc3Cl)ccc2n1
Cc1cc(N)c2cc(NC(=O)\C=C\c3c(Cl)cccc3Cl)ccc2n1
Cc1cc(c2cc(ccc2n1)NC(=O)Nc3ccc4c(c3)c(cc(n4)C)N)N
c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O)O)O
Fc1ccc2oc(nc2c1)[C@H]1CCNC1 |r|
C[N@]1CCCC[C@@H]1CCN2c3ccccc3Sc4c2cc(cc4)SC
Fc1ccc2[nH]c(nc2c1)[C@@H]1CCN(CC2NC=CN2)C1 |r,c:19|
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
O[C@@H]1CN[C@@H](C1)c1nc(Cc2ccc(F)cc2Cl)no1 |r|
Cc1cccc(c1C)Nc2ccccc2C(=O)O
NC1=C(C#N)C(c2cccc(c2)C(F)(F)F)c2ccc(O)cc2O1 |c:1|
CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c12
ONC(=O)c1c[nH]c(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)nc1=O
[#6]-c1nc(\[#7]=[#6](/[#7])-[#7])nc2ccc(Cl)cc12
c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F
[#6]-c1nc(\[#7]=[#6](/[#7])-[#7])nc2cc(F)ccc12
[#6]-c1nc(\[#7]=[#6](/[#7])-[#7])nc2ccc(Br)cc12
[#6]-c1nc(\[#7]=[#6](/[#7])-[#7])nc2cc(Cl)ccc12
Cc1nc(NC(N)=N)nc2ccccc12
CCN1CCC[C@H]1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
COc1cc(N[C@H](C)CCCN)c2ncccc2c1
COc1ccc2c(C)nc(NC(N)=N)nc2c1
[#6]-c1nc(\[#7]=[#6](/[#7])-[#7])nc2cc(Br)ccc12
CC(C)NCC(=O)c1nc2cc(F)ccc2[nH]1
c1cc(ccc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O
C[C@H]1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1 |r|
Oc1ccc(cc1)-c1cc(=O)c2ccc(O)cc2o1
[#6]-c1nc(\[#7]=[#6](/[#7])-[#7])nc2ccc(F)cc12
Oc1ccc(cc1)C(=O)N\N=C\c1ccc(o1)[N+]([O-])=O