474 SMILES Strings for DNA gyrase subunit A/B

Compound Name
SMILES String
CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3C)c3c(F)cc4c(c3F)n(cc(C(O)=O)c4=O)C3CC3)c(=O)[nH]2)ccc1C
CC1CN(CCN1)c1c(F)cc2c(c1F)n(cc(C(O)=O)c2=O)C1CC1
c1c2c(cc(c1F)N3CCNCC3)N(C=C(C2=O)C(=O)O)C4CC4
CCN1C=C(C(=O)c2c1nc(cc2)C)C(=O)O
CCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C
[#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r|
CCOC(=O)Nc1nc2ccc(C=Cc3ccc(O)cc3)cc2[nH]1 |w:12.11|
CCNC(=O)Nc1nc2ccc(cc2[nH]1)-c1cccnc1
CCNC(=O)Nc1nc2ccc(cc2[nH]1)-c1ccccc1
CCNC(=O)Nc1nc2cc(ccc2[nH]1)-c1cncnc1
CCNC(=O)Nc1nc2cc(c(F)cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1
CCNC(=O)Nc1nc2cc(c(F)cc2[nH]1)-c1cccnc1
CCNC(=O)Nc1nc2cc(c(C)cc2[nH]1)-c1cccnc1
CCNC(=O)Nc1nc2cc(c(OC)cc2[nH]1)-c1cccnc1
CCNC(=O)Nc1nc2cc(-c3cccnc3)c(cc2[nH]1)N1CCCCC1
CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)C(=O)OC
CCNC(=O)Nc1nc2cc(cc(C(=O)NC)c2[nH]1)-c1cccnc1
CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-n1cccn1
CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ccccn1
CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1cccnc1
CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ncccc1F
CCNC(=O)Nc1nc2cc(cc(OCc3ccccc3)c2[nH]1)-c1cccnc1
CCNC(=O)Nc1nc2cc(c(OC)cc2[nH]1)-c1cnc(OC)nc1
CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cncnc1)-n1cccn1
CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-n1cccn1
CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-c1ccccn1
CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1ccn(C)c(=O)c1)-c1ncccc1F
CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)O |r|
[#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r|
CCOC(=O)C(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Br)c(Br)[nH]1 |r|
COC(=O)CC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Br)c(Br)[nH]1 |r|
OC(=O)C(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Br)c(Br)[nH]1 |r|
OC(=O)CC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Br)c(Br)[nH]1 |r|
OC(=O)CCC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Br)c(Br)[nH]1 |r|
CC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Br)c(Br)[nH]1 |r|
CCOC(=O)C(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Cl)c(Cl)[nH]1 |r|
OC(=O)C(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Cl)c(Cl)[nH]1 |r|
OC(=O)CCC(=O)Nc1nc2CC[C@@H](Cc2s1)NC(=O)c1cc(Cl)c(Cl)[nH]1 |r|
CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)-c1cnc(nc1)C(C)(C)OP(O)(O)=O |r|
CCCCCCCCCCCCCC#CC(=O)Oc1ccc(\C=C\C(=O)\C=C\c2ccc(OC(=O)C#CCCCCCCCCCCCCC)c(OC)c2)cc1OC
CCCCCCCCCCCCCCC#CC(O)=O
COc1cccc(c1)-c1nc2ccc(cc2[nH]1)-c1ccc2nc([nH]c2c1)-c1cccc(OC)c1
Nc1ccc(cc1)-c1nc2cc(ccc2[nH]1)-c1ccc2[nH]c(nc2c1)-c1ccc(N)cc1
Cc1ccc(cc1)-c1nc2ccc(cc2[nH]1)-c1ccc2nc([nH]c2c1)-c1ccc(C)cc1
c1cc(ccn1)-c1nc2ccc(cc2[nH]1)-c1ccc2nc([nH]c2c1)-c1ccncc1
O=c1cc(-c2ccccc2)c2c(n[nH]c2[nH]1)-c1cnc(s1)-c1cccnc1
Cc1cc(=O)[nH]c2[nH]nc(-c3cnc(s3)-c3cccnc3)c12
O=c1ccc2c(n[nH]c2[nH]1)-c1cnc(s1)-c1cccnc1
Cc1[nH]c(C(=O)Nc2ccc(cc2OC2CCN(CC2)C(=O)OC(C)(C)C)C(=O)NCC(O)=O)c(Cl)c1Cl
Cl.Cc1[nH]c(C(=O)Nc2ccc(cc2OC2CCNCC2)C(=O)NCC(O)=O)c(Cl)c1Cl
Cl.C[C@H](NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OC2CCNCC2)c1)C(O)=O |r|
Cl.COC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OC2CCNCC2)c1 |r|
Cl.Cc1[nH]c(C(=O)Nc2ccc(cc2O[C@H]2CCNC2)C(=O)NCC(O)=O)c(Cl)c1Cl |r|
OC(=O)C1CCCN(C1)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
OC(=O)C(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
Cl.COC(=O)CNC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(O[C@H]2CCNC2)c1 |r|
Cc1[nH]c(C(=O)Nc2ccc(Nc3nc(no3)C(O)=O)cc2)c(Cl)c1Cl
CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCCN3CCOCC3)c2cn1)-c1ccncc1
CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCCNC)c2cn1)-c1ccncc1
CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCCO)c2cn1)-c1ccncc1
CCNC(=O)Nc1cc2c(ccc(CNC(=O)OC)c2cn1)-c1ccncc1
CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCCNCC(C)(C)C)c2cn1)-c1ccncc1
CCNC(=O)Nc1cc2c(ccc(CNC(=O)OC3CCNCC3(F)F)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#C)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2c(ccc(Cn3ccnn3)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2c(ccc(Cc3cccc(c3)C(O)=O)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2c(ccc(Cc3cccnc3)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2c(ccc(Nc3cccc(c3)C(O)=O)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2c(ccc(Nc3ccc(C)nc3)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2c(ccc(c2cn1)Nc3cccnc3)c4ccncc4
CCNC(=O)Nc1cc2c(ccc(C)c2cn1)-c1cnn(C)c1
CCNC(=O)Nc1cc2c(ccc(C)c2cn1)-c1ccncn1
CCNC(=O)Nc1cc2c(ccc(c2cn1)C)c3ccnc(c3)C
CCNC(=O)Nc1cc2c(ccc(C)c2cn1)-c1cncnc1
CCNC(=O)Nc1cc2c(ccc(C)c2cn1)-c1ccncc1
CCNC(=O)Nc1cc2c(cccc2cn1)-c1cccnc1
CCNC(=O)Nc1cc2cccc(C)c2cn1
CCNC(=O)Nc1cc2c(ccc(COC(=O)N[C@@H]3CCNC[C@H]3F)c2cn1)-c1ccnc(C)c1 |r|
CCNC(=O)Nc1cc2c(ccc(COC(=O)N[C@@H]3CCNC[C@@H]3F)c2cn1)-c1ccnc(C)c1 |r|
CCNC(=O)Nc1cc2c(ccc(COC(=O)NC3CCNCC3)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2c(ccc(COC(=O)N3CCN(C)CC3)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2c(ccc(COC(=O)N3CCNCC3)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2c(ccc(CNC(=O)C3CC3)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2c(ccc(CNC(C)=O)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCCO)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2ccccc2cn1
CCNC(=O)Nc1cc2c(ccc(COC(=O)N3CCN(CC4CC4)CC3)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2c(ccc(CNC(=O)CCOC)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2c(ccc(C)c2cn1)-c1ccc(cc1)C#N
CCNC(=O)Nc1cc2c(ccc(C)c2cn1)-c1cccnc1
CCNC(=O)Nc1cc2c(ccc(CNC(=O)OC(C)C)c2cn1)-c1ccncc1
CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCCOC)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2c(ccc(CNC(=O)OC)c2cn1)-c1ccnc(C)c1
CCNC(=O)Nc1cc2c(ccc(Oc3cccnc3)c2cn1)-c1ccncc1
CCNC(=O)Nc1cc2c(ccc(-c3cccnc3)c2cn1)-c1ccncc1
COc1c(Br)c(OC)c(C(C)=O)c2OC(C)(C)C=Cc12 |c:17|
COC1C(Cl)c2c(O)c(Cl)c(OC)c(C(C)=O)c2OC1(C)C
COc1cc2OC(C)(C)CC(=O)c2c(O)c1C(C)=O
COC1C(Br)c2c(OC)c(Br)c(OC)c(C(C)=O)c2OC1(C)C
COc1cc(OC)c(C(C)=O)c2OC(C)(C)[C@H](O)[C@H](O)c12 |r|
COC1C(F)c2c(OC)c(F)c(OC)c(C(C)=O)c2OC1(C)C
COc1cc(O)c2C=CC(C)(C)Oc2c1C(C)=O |c:7|
COc1cc2OC(C)(C)[C@@H](O)[C@@H](O)c2c(OC)c1C(C)=O |r|
COc1cc(OC)c(C(C)=O)c2OC(C)(C)[C@@H](O)[C@@H](O)c12 |r|
COc1cc(OS(=O)(=O)C(F)(F)F)c2C=CC(C)(C)Oc2c1C(C)=O |c:14|
COC1C(Cl)c2c(OC)c(Cl)c(OC)c(C(C)=O)c2OC1(C)C
CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C |r,wU:3.3,13.14,wD:2.1,15.16,(-8.34,-2.73,;-8.34,-1.19,;-7.01,-.42,;-7.01,1.12,;-8.34,1.89,;-9.68,1.12,;-9.68,-.42,;-11.01,1.89,;-11.17,3.42,;-12.68,3.74,;-13.45,2.4,;-14.98,2.24,;-12.42,1.26,;-5.68,1.89,;-5.68,3.43,;-4.34,1.12,;-3.01,1.89,;-1.67,1.12,;-1.67,-.42,;-.34,-1.19,;.99,-.42,;2.33,-1.19,;2.33,-2.73,;3.66,-.42,;4.99,-1.19,;6.33,-.42,;6.33,1.12,;7.66,-1.19,;7.66,-2.73,;8.99,-3.5,;10.33,-2.73,;11.66,-3.5,;10.33,-1.19,;11.66,-.42,;13,-1.19,;14.33,-.42,;15.66,-1.19,;14.33,1.12,;8.99,-.42,;3.66,1.12,;4.99,1.89,;2.33,1.89,;.99,1.12,;-.34,1.89,;-.34,3.43,;-4.34,-.42,;-5.68,-1.19,;-6.67,-2.37,;-4.69,-2.37,)|
COc1cc(OC)c(C(C)=O)c2OC(C)(C)C(O)C(Br)c12
COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@H](CO3)NCc3cc4OCCOc4nn3)c2n1 |r|
COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@H](CO3)NCc3cc4SCCOc4nn3)c2n1 |r|
COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@H](CO3)NCc3cc4SCCOc4nn3)c2n1 |r|
COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@H](CO3)NCc3cc4OCCOc4cn3)c2n1 |r|
COc1cc(F)c2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2c1 |r|
COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2c1 |r|
COc1cnc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2c1 |r|
COc1ccc2nccc([C@@H](O)[C@H](O)[C@H]3CC[C@@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r|
COc1ccc2nccc(\C=C\[C@@H]3CC[C@H](CO3)NCc3cc4OCCOc4cn3)c2n1 |r|
COc1ccc2nccc(\C=C\[C@@H]3CC[C@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r|
COc1ccc2nccc(C(O)C[C@@H]3CC[C@H](CO3)NCc3cc4OCCOc4cn3)c2n1 |r|
COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](CO3)NCc3cc4OCCOc4cn3)c2n1 |r|
COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r|
COc1ccc2nccc(OC[C@@H]3CC[C@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r|
Fc1ccc2ccc(=O)n3CC(CN4CCC(CC4)NCc4cc5OCCOc5cn4)c1c23
COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(O)=O)c2c1 |r|
COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@H](CO3)NCc3cc4SCCOc4cn3)c2n1 |r|
COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@H](CO3)NCc3cc4OCCOc4cn3)c2n1 |r|
COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@H](CO3)NCc3cc4SCCOc4cn3)c2n1 |r|
COc1cnc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r|
COc1ccc2ncc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r|
COc1cnc2ccc(F)c([C@@H](O)[C@H](O)[C@@H]3CC[C@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r|
COc1ccc2cccc([C@@H](O)[C@H](O)[C@@H]3CC[C@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r|
COc1ccc2nccc([C@H](O)[C@@H](O)[C@H]3CC[C@@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r|
COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@H](CO3)NCc3cc4OCCOc4cn3)c2n1 |r|
COc1ccc2nccc(CC[C@@H]3CC[C@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r|
F[C@@H]1CN(CCn2c3cc(ccc3ccc2=O)C#N)CC[C@@H]1NCc1cc2OCCOc2cn1 |r|
COc1ccc2nccc(NC(=O)[C@H]3CC[C@@H](CC3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r,wU:13.12,wD:16.19,(6.06,-13.06,;7.4,-13.83,;7.4,-15.37,;6.08,-16.14,;6.09,-17.67,;7.41,-18.43,;7.41,-19.97,;8.74,-20.74,;10.08,-19.97,;10.07,-18.42,;11.4,-17.64,;12.74,-18.41,;12.75,-19.95,;14.07,-17.63,;14.06,-16.09,;15.39,-15.32,;16.73,-16.09,;16.73,-17.63,;15.4,-18.4,;18.06,-15.32,;19.4,-16.08,;20.73,-15.31,;20.72,-13.78,;22.05,-13.01,;23.39,-13.77,;24.72,-13,;26.05,-13.78,;26.05,-15.32,;27.38,-16.09,;24.72,-16.08,;23.39,-15.32,;22.06,-16.09,;8.74,-17.66,;8.73,-16.13,)|
COc1ccc2nccc([C@H](O)[C@@H](O)[C@@H]3CC[C@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r|
COc1ccc2nccc(OC[C@@H]3CC[C@H](CO3)NCc3cc4OCCOc4cn3)c2n1 |r|
COc1ccc2nccc([C@@H](O)[C@H](O)[C@@H]3CC[C@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2c1 |r|
Cc1occc1C(=O)NNC(=S)NC(=O)c1ccccc1
Cc1ccc(cc1Cl)-n1nnnc1NCc1ccco1
Fc1ccc(cc1Cl)-n1nnnc1NCc1ccco1
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NCc3cc4CCCOc4cn3)c2c1 |r,wU:12.11,wD:15.18,(47.65,-3.01,;47.65,-4.55,;48.98,-5.31,;48.98,-6.85,;50.31,-7.63,;51.64,-6.84,;52.98,-7.61,;54.31,-6.84,;54.3,-5.29,;52.97,-4.53,;52.96,-3,;54.29,-2.22,;55.63,-2.98,;56.95,-2.2,;58.28,-2.98,;58.28,-4.52,;56.95,-5.28,;55.62,-4.52,;59.61,-5.28,;60.95,-4.51,;62.28,-5.28,;63.6,-4.51,;64.93,-5.26,;66.26,-4.49,;67.6,-5.26,;67.6,-6.8,;66.26,-7.57,;64.93,-6.8,;63.61,-7.58,;62.27,-6.81,;51.64,-5.3,;50.31,-4.54,)|
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NCc3cc4OCCOc4cn3)c2c1 |r,wU:12.11,wD:15.18,(25.37,-3,;25.37,-4.54,;26.69,-5.3,;26.69,-6.84,;28.03,-7.62,;29.36,-6.84,;30.69,-7.61,;32.03,-6.83,;32.02,-5.28,;30.68,-4.53,;30.68,-2.99,;32,-2.21,;33.34,-2.98,;34.66,-2.19,;35.99,-2.97,;36,-4.51,;34.67,-5.27,;33.34,-4.52,;37.33,-5.27,;38.66,-4.5,;40,-5.27,;41.31,-4.5,;42.65,-5.25,;43.97,-4.48,;45.31,-5.25,;45.31,-6.79,;43.98,-7.56,;42.65,-6.79,;41.32,-7.57,;39.99,-6.8,;29.36,-5.3,;28.02,-4.54,)|
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NCc3ccc4OCC(=O)Nc4n3)c2c1 |r,wU:12.11,wD:15.18,(3.04,-10.85,;3.04,-12.38,;4.37,-13.15,;4.36,-14.69,;5.7,-15.47,;7.03,-14.68,;8.36,-15.45,;9.7,-14.68,;9.69,-13.13,;8.35,-12.37,;8.35,-10.84,;9.68,-10.06,;11.01,-10.82,;12.33,-10.04,;13.66,-10.81,;13.67,-12.35,;12.34,-13.12,;11.01,-12.36,;15,-13.12,;16.33,-12.35,;17.67,-13.11,;17.66,-14.65,;18.99,-15.42,;20.32,-14.64,;21.65,-15.41,;22.99,-14.64,;22.98,-13.1,;24.31,-12.33,;21.65,-12.33,;20.32,-13.1,;18.99,-12.34,;7.03,-13.14,;5.69,-12.38,)|
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NCc3ccc4OCC(=O)Nc4c3)c2c1 |r,wU:12.11,wD:15.18,(26.44,-10.92,;26.44,-12.46,;27.76,-13.22,;27.76,-14.76,;29.09,-15.54,;30.43,-14.76,;31.76,-15.53,;33.1,-14.75,;33.09,-13.2,;31.75,-12.45,;31.74,-10.91,;33.07,-10.13,;34.41,-10.89,;35.73,-10.11,;37.06,-10.89,;37.07,-12.43,;35.74,-13.19,;34.41,-12.43,;38.4,-13.19,;39.73,-12.42,;41.07,-13.19,;41.06,-14.72,;42.39,-15.49,;43.72,-14.71,;45.05,-15.48,;46.39,-14.71,;46.38,-13.17,;47.71,-12.4,;45.05,-12.4,;43.72,-13.17,;42.39,-12.42,;30.43,-13.21,;29.09,-12.46,)|
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NCc3ccc(Cl)cc3)c2c1 |r,wU:12.11,wD:15.18,(47.34,-19.23,;47.34,-20.77,;48.67,-21.54,;48.66,-23.08,;50,-23.86,;51.33,-23.07,;52.67,-23.84,;54,-23.07,;53.99,-21.52,;52.66,-20.76,;52.65,-19.22,;53.98,-18.44,;55.32,-19.21,;56.64,-18.43,;57.97,-19.2,;57.97,-20.74,;56.65,-21.51,;55.32,-20.75,;59.31,-21.51,;60.64,-20.74,;61.98,-21.5,;61.97,-23.04,;63.3,-23.81,;64.63,-23.03,;65.96,-23.79,;64.63,-21.49,;63.29,-20.73,;51.33,-21.53,;49.99,-20.77,)|
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2c1 |r,wU:12.11,wD:15.18,(69.39,-2.9,;69.39,-4.44,;70.71,-5.2,;70.71,-6.75,;72.05,-7.52,;73.38,-6.74,;74.71,-7.51,;76.05,-6.73,;76.04,-5.18,;74.7,-4.43,;74.7,-2.89,;76.02,-2.11,;77.36,-2.87,;78.68,-2.09,;80.01,-2.87,;80.02,-4.41,;78.69,-5.17,;77.36,-4.42,;81.35,-5.17,;82.68,-4.4,;84.02,-5.17,;84.01,-6.7,;85.34,-7.48,;86.67,-6.69,;88,-7.46,;89.34,-6.69,;89.33,-5.15,;90.66,-4.38,;88,-4.38,;86.67,-5.15,;85.34,-4.4,;73.38,-5.2,;72.04,-4.44,)|
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NCc3ccc4OCCOc4c3)c2c1 |r,wU:12.11,wD:15.18,(3.21,-3.06,;3.21,-4.6,;4.54,-5.37,;4.53,-6.91,;5.87,-7.68,;7.2,-6.9,;8.54,-7.67,;9.87,-6.89,;9.86,-5.35,;8.53,-4.59,;8.52,-3.05,;9.85,-2.27,;11.19,-3.04,;12.51,-2.26,;13.84,-3.03,;13.84,-4.57,;12.51,-5.34,;11.18,-4.58,;15.18,-5.34,;16.51,-4.57,;17.84,-5.33,;17.84,-6.87,;19.17,-7.64,;20.5,-6.86,;21.83,-7.63,;23.16,-6.85,;23.16,-5.31,;21.82,-4.54,;20.5,-5.32,;19.16,-4.56,;7.2,-5.36,;5.86,-4.6,)|
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NCc3ccc(Cl)c(Cl)c3)c2c1 |r,wU:12.11,wD:15.18,(24.65,-19.73,;24.65,-21.27,;25.97,-22.03,;25.97,-23.58,;27.31,-24.35,;28.64,-23.57,;29.98,-24.34,;31.31,-23.56,;31.3,-22.01,;29.97,-21.26,;29.96,-19.72,;31.29,-18.94,;32.63,-19.7,;33.95,-18.92,;35.28,-19.7,;35.28,-21.24,;33.96,-22,;32.63,-21.24,;36.62,-22,;37.95,-21.23,;39.29,-22,;39.28,-23.53,;40.61,-24.31,;41.94,-23.52,;43.27,-24.28,;41.94,-21.98,;43.26,-21.21,;40.61,-21.23,;28.64,-22.02,;27.3,-21.27,)|
COc1c2c(cc(c1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
COc1c(c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O)-c1cc(C)nc(C)c1
COc1c(c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O)-c1ccc2[C@@H](C)NCc2c1 |r|
CO\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1
COc1c(c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O)-c1ccc2CNCc2c1
COc1c(c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O)-c1ccnc(C)c1
OC(=O)c1cn2[C@@H](CF)COc3c(N4C[C@@H](F)[C@@H](CNC5CC5)C4)c(F)cc(c23)c1=O |r|
C[C@H]1COc2c3c(cc(c2N4CCN(CC4)C)F)C(=O)C(=CN31)C(=O)O
c1c2c(c(c(c1F)N3CC[C@H](C3)N)Cl)N(C=C(C2=O)C(=O)O)C4CC4
CCC(=O)O\N=C(\C)N1N=C(C)CC1c1ccccc1OCc1ccc(F)cc1 |t:9|
C\C(=N\OC(=O)c1cccnc1)N1N=C(C)CC1c1ccc(OCc2ccc(F)cc2)cc1 |t:14|
COC1CC(=NN1\C(C)=N/OC(=O)c1ccco1)c1ccccc1 |c:4|
COC1CC(=NN1\C(C)=N/OC(=O)c1ccc(cc1)C(F)(F)F)c1ccccc1 |c:4|
C\C(=N\OC(=O)c1ccco1)N1N=C(CC1c1ccccc1F)c1ccc(Cl)cc1Cl |c:13|
C\C(=N\OC(=O)C=C)N1N=C(CC1c1ccccc1F)c1ccc(Cl)cc1Cl |c:9|
C\C(=N\OC(=O)c1ccco1)N1N=C(CC1c1ccc(cc1)C(F)(F)F)c1ccc(Cl)cc1Cl |c:13|
CC1=NN2C(C1)c1ccccc1CC2(C)C |t:1|
Cc1oc(nc1N1N=C(CC1N1CCc2ccccc2C1)c1ccc(Cl)cc1Cl)-c1ccc(F)cc1F |c:8|
Cc1oc(nc1N1N=C(CC1N1CCc2ccccc2C1)c1ccccc1F)-c1ccccc1C=C |c:8|
COc1ccc2CCN(Cc2c1)C1CC(=NN1c1nc(oc1C)-c1ccc(F)cc1F)c1ccc(Cl)cc1Cl |c:16|
COc1ccc2CCN(Cc2c1)C1CC(=NN1c1nc(oc1C)-c1ccccc1F)c1ccccc1F |c:16|
COc1ccc2CCN(Cc2c1)C1CC(=NN1c1nc(oc1C)-c1ccccc1C(F)(F)F)c1ccc(cc1)-c1ccco1 |c:16|
Cc1oc(nc1N1N=C(CC1N1CCc2ccccc2C1)c1ccc(Cl)cc1Cl)-c1ccccc1F |c:8|
Cc1oc(nc1N1N=C(CC1N1CCc2ccccc2C1)c1ccc(cc1)-c1ccco1)-c1ccc(F)cc1F |c:8|
COc1ccc2CCN(Cc2c1)C1CC(=NN1c1nc(oc1C)-c1ccc(F)cc1F)c1ccc(cc1)-c1ccco1 |c:16|
COc1c(ccc2c1n(cc(C(O)=O)c2=O)[C@@H]1C[C@@H]1F)N1CC[C@H](C1)C1(N)CC1 |r|
COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
C[C@H]1NCc2cc(ccc12)-c1ccc2c(c1OC(F)F)n(cc(C(O)=O)c2=O)C1CC1
CCn1cc(C(O)=O)c(=O)c2cc(F)c(nc12)N1CCNCC1
CC[C@@H]1CCN(C1)c1c(F)cc2c(c1OC)n(C1CC1)c(=O)n(N)c2=O |r|
CC[C@@H]1CCN(C1)c1c(F)cn2c(c1OC)c(C1CC1)c(=O)n(N)c2=O |r|
CC[C@@H]1CCN(C1)c1c(F)cc2c(c1C)n(C1CC1)c(=O)n(N)c2=O |r|
CC[C@@H]1CCN(C1)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1 |r|
[H][C@]1(CCN(C1)c1c(F)cc2c(c1OC)n(C1CC1)c1s[nH]c(=O)c1c2=O)[C@H](C)NC |r|
COc1c(N2CC[C@H](C2)C(C)(C)N)c(F)cc2c1n(C1CC1)c1s[nH]c(=O)c1c2=O |r|
[H][C@]1(CCN(C1)c1c(F)cc2c(c1OC)n(C1CC1)c1s[nH]c(=O)c1c2=O)[C@H](C)NCCF |r|
[H][C@]1(CCN(C1)c1c(F)cc2c(c1OC)n(C1CC1)c1s[nH]c(=O)c1c2=O)[C@H](C)N |r|
[H][C@@]1(C[C@@](O)([C@H](C)NC(=O)c2[nH]cc(Cl)c2Cl)[C@H](O)[C@@H](C)O1)O[C@@H]1CCC(=C)[C@]2([H])C([C@@H](C)C=C[C@@]12[H])C(\O)=C1/C(=O)[C@H](C(C)C)N([C@H]2O[C@H](C)[C@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]2OC)C1=O |r,c:35|
[H][C@@]1(C[C@@](O)([C@H](C)NC(=O)c2[nH]c(C)c(Cl)c2Cl)[C@H](O)[C@@H](C)O1)O[C@@H]1CCC(=C)[C@]2([H])C([C@@H](C)C=C[C@@]12[H])C(\O)=C1/C(=O)[C@H](C(C)C)N([C@H]2O[C@H](C)[C@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]2OC)C1=O |r,c:36|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccnc(C)n3)c2c1 |r,wU:10.10,14.13,19.20,(58.68,-17.07,;60.01,-16.3,;61.34,-17.07,;61.34,-18.61,;62.68,-19.38,;64.01,-18.6,;65.34,-19.37,;66.68,-18.59,;66.67,-17.05,;65.33,-16.29,;65.32,-14.75,;63.99,-13.98,;66.65,-13.97,;67.99,-14.73,;69.32,-13.95,;70.66,-14.73,;71.98,-13.95,;71.98,-12.41,;70.65,-11.65,;69.31,-12.42,;67.97,-11.66,;66.64,-12.43,;67.96,-10.12,;73.32,-11.64,;74.8,-12.02,;75.2,-10.51,;73.73,-10.13,;76.52,-9.74,;76.51,-8.2,;77.83,-7.42,;79.18,-8.18,;79.19,-9.72,;80.52,-10.48,;77.86,-10.5,;64.01,-17.06,;62.67,-16.29,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ncc(C)o3)c2c1 |r,wU:10.10,14.13,19.20,(11.29,-16.54,;12.63,-15.77,;13.96,-16.54,;13.96,-18.09,;15.29,-18.86,;16.63,-18.08,;17.96,-18.85,;19.29,-18.07,;19.29,-16.52,;17.95,-15.76,;17.94,-14.22,;16.6,-13.46,;19.27,-13.45,;20.61,-14.21,;21.94,-13.43,;23.27,-14.2,;24.6,-13.43,;24.6,-11.89,;23.26,-11.13,;21.92,-11.9,;20.59,-11.14,;19.26,-11.91,;20.58,-9.6,;25.93,-11.12,;27.42,-11.5,;27.81,-9.99,;26.35,-9.61,;29.14,-9.21,;29.29,-7.67,;30.79,-7.34,;31.57,-8.67,;33.1,-8.82,;30.55,-9.82,;16.62,-16.54,;15.29,-15.77,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C\C=C\c4ccccc4)C[C@@H]3C(O)=O)c2c1 |r|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(SC)ccc3F)c2c1 |r,wU:10.10,14.13,19.20,(3.26,-28.91,;4.6,-28.14,;5.94,-28.91,;5.93,-30.46,;7.27,-31.23,;8.6,-30.45,;9.94,-31.22,;11.27,-30.44,;11.26,-28.89,;9.93,-28.13,;9.92,-26.59,;8.58,-25.83,;11.25,-25.82,;12.59,-26.58,;13.92,-25.8,;15.25,-26.57,;16.58,-25.8,;16.58,-24.26,;15.24,-23.5,;13.9,-24.27,;12.56,-23.51,;11.23,-24.28,;12.56,-21.97,;17.91,-23.49,;19.4,-23.87,;19.79,-22.36,;18.33,-21.98,;21.11,-21.59,;22.45,-22.35,;23.78,-21.57,;25.12,-22.33,;26.45,-21.55,;23.77,-20.03,;22.42,-19.27,;21.1,-20.05,;19.76,-19.3,;8.6,-28.91,;7.27,-28.14,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(F)cc(F)c3OC)c2c1 |r,wU:10.10,14.13,19.20,(8.61,-12.55,;9.95,-11.78,;11.29,-12.54,;11.29,-14.09,;12.62,-14.86,;13.95,-14.08,;15.29,-14.85,;16.62,-14.07,;16.61,-12.53,;15.28,-11.77,;15.27,-10.23,;13.93,-9.46,;16.6,-9.45,;17.94,-10.21,;19.27,-9.43,;20.6,-10.2,;21.93,-9.43,;21.93,-7.89,;20.59,-7.13,;19.25,-7.9,;17.91,-7.14,;16.59,-7.91,;17.91,-5.6,;23.26,-7.12,;24.75,-7.5,;25.14,-5.99,;23.68,-5.61,;26.46,-5.22,;27.8,-5.98,;29.13,-5.2,;30.47,-5.96,;29.12,-3.66,;27.77,-2.9,;27.75,-1.36,;26.45,-3.68,;25.11,-2.93,;25.09,-1.39,;13.95,-12.54,;12.62,-11.77,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3c(F)ccc(F)c3OC)c2c1 |r,wU:10.10,14.13,19.20,(12.32,-25.14,;13.65,-24.37,;14.99,-25.14,;14.99,-26.69,;16.32,-27.46,;17.65,-26.68,;18.99,-27.45,;20.32,-26.67,;20.31,-25.12,;18.98,-24.36,;18.97,-22.82,;17.63,-22.06,;20.3,-22.05,;21.64,-22.81,;22.97,-22.03,;24.3,-22.8,;25.63,-22.03,;25.63,-20.49,;24.29,-19.72,;22.95,-20.5,;21.61,-19.73,;20.29,-20.51,;21.61,-18.19,;26.96,-19.72,;28.45,-20.1,;28.84,-18.59,;27.38,-18.21,;30.16,-17.82,;31.5,-18.58,;31.51,-20.12,;32.83,-17.8,;32.82,-16.26,;31.47,-15.5,;31.45,-13.96,;30.15,-16.28,;28.81,-15.53,;28.79,-13.99,;17.65,-25.14,;16.32,-24.37,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(F)ccc3C)c2c1 |r,wU:10.10,14.13,19.20,(4.12,-25.14,;5.47,-24.37,;6.8,-25.14,;6.8,-26.68,;8.13,-27.45,;9.47,-26.68,;10.8,-27.44,;12.14,-26.67,;12.13,-25.12,;10.79,-24.36,;10.78,-22.82,;9.45,-22.06,;12.11,-22.04,;13.45,-22.8,;14.78,-22.03,;16.12,-22.8,;17.44,-22.03,;17.44,-20.49,;16.1,-19.72,;14.77,-20.49,;13.43,-19.73,;12.1,-20.51,;13.42,-18.19,;18.77,-19.72,;20.26,-20.09,;20.66,-18.59,;19.19,-18.21,;21.98,-17.81,;23.32,-18.58,;24.65,-17.8,;25.98,-18.56,;24.63,-16.26,;23.29,-15.5,;21.96,-16.28,;20.62,-15.52,;9.47,-25.13,;8.13,-24.37,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccccc3C(F)(F)F)c2c1 |r,wU:10.10,14.13,19.20,(51.31,-13.87,;52.64,-13.1,;53.97,-13.87,;53.97,-15.41,;55.31,-16.18,;56.64,-15.4,;57.97,-16.17,;59.31,-15.39,;59.3,-13.85,;57.96,-13.09,;57.95,-11.55,;56.62,-10.78,;59.28,-10.77,;60.62,-11.53,;61.95,-10.75,;63.29,-11.53,;64.61,-10.75,;64.61,-9.21,;63.28,-8.45,;61.94,-9.22,;60.6,-8.46,;59.27,-9.23,;60.59,-6.92,;65.95,-8.44,;67.43,-8.82,;67.83,-7.31,;66.36,-6.93,;69.15,-6.54,;70.49,-7.3,;71.82,-6.52,;71.81,-4.98,;70.46,-4.22,;69.14,-5,;67.79,-4.25,;67.78,-2.71,;66.47,-5.03,;66.45,-3.47,;56.64,-13.86,;55.3,-13.09,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3c(F)cccc3OC)c2c1 |r,wU:10.10,14.13,19.20,(20.02,-21.98,;21.35,-21.21,;22.68,-21.98,;22.68,-23.52,;24.02,-24.29,;25.35,-23.52,;26.68,-24.28,;28.02,-23.51,;28.01,-21.96,;26.67,-21.2,;26.67,-19.66,;25.33,-18.9,;27.99,-18.88,;29.33,-19.64,;30.66,-18.87,;32,-19.64,;33.32,-18.87,;33.32,-17.33,;31.99,-16.56,;30.65,-17.33,;29.31,-16.57,;27.98,-17.35,;29.3,-15.03,;34.66,-16.56,;36.14,-16.93,;36.54,-15.43,;35.07,-15.05,;37.86,-14.65,;37.85,-13.12,;36.5,-12.36,;39.17,-12.33,;40.52,-13.09,;40.53,-14.64,;39.2,-15.41,;39.21,-16.95,;40.55,-17.72,;25.35,-21.97,;24.01,-21.21,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cccc(F)c3F)c2c1 |r,wU:10.10,14.13,19.20,(23.2,-21.91,;24.53,-21.14,;25.87,-21.91,;25.87,-23.45,;27.2,-24.22,;28.53,-23.44,;29.87,-24.21,;31.2,-23.44,;31.2,-21.89,;29.86,-21.13,;29.85,-19.59,;28.51,-18.82,;31.18,-18.81,;32.52,-19.57,;33.85,-18.79,;35.18,-19.57,;36.51,-18.8,;36.51,-17.25,;35.17,-16.49,;33.83,-17.26,;32.5,-16.5,;31.17,-17.27,;32.49,-14.96,;37.84,-16.48,;39.33,-16.86,;39.72,-15.35,;38.26,-14.97,;41.04,-14.58,;42.38,-15.34,;43.71,-14.56,;43.7,-13.02,;42.35,-12.26,;42.34,-10.72,;41.03,-13.05,;39.69,-12.29,;28.53,-21.9,;27.2,-21.14,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(Cl)ccc3F)c2c1 |r,wU:10.10,14.13,19.20,(8.31,-17.12,;9.64,-16.35,;10.98,-17.12,;10.97,-18.67,;12.31,-19.44,;13.64,-18.66,;14.98,-19.43,;16.31,-18.65,;16.3,-17.1,;14.97,-16.34,;14.96,-14.8,;13.62,-14.04,;16.29,-14.03,;17.62,-14.79,;18.95,-14.01,;20.29,-14.78,;21.62,-14.01,;21.61,-12.47,;20.28,-11.7,;18.94,-12.48,;17.6,-11.71,;16.27,-12.49,;17.59,-10.17,;22.95,-11.7,;24.43,-12.08,;24.83,-10.57,;23.36,-10.19,;26.15,-9.79,;27.49,-10.56,;28.82,-9.78,;30.16,-10.54,;28.81,-8.24,;27.46,-7.48,;26.14,-8.26,;24.8,-7.5,;13.64,-17.12,;12.3,-16.35,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(F)c(OC)cc3F)c2c1 |r,wU:10.10,14.13,19.20,(43.04,-12.38,;44.38,-11.61,;45.71,-12.38,;45.71,-13.92,;47.04,-14.7,;48.38,-13.92,;49.71,-14.68,;51.05,-13.91,;51.04,-12.36,;49.7,-11.6,;49.69,-10.06,;48.36,-9.3,;51.02,-9.28,;52.36,-10.05,;53.69,-9.27,;55.03,-10.04,;56.35,-9.27,;56.35,-7.73,;55.01,-6.96,;53.68,-7.74,;52.34,-6.97,;51.01,-7.75,;52.33,-5.43,;57.68,-6.96,;59.17,-7.33,;59.56,-5.83,;58.1,-5.45,;60.89,-5.05,;62.23,-5.82,;63.55,-5.04,;64.89,-5.8,;63.54,-3.5,;64.88,-2.72,;64.86,-1.18,;62.19,-2.74,;60.87,-3.52,;59.53,-2.76,;48.38,-12.37,;47.04,-11.61,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cccc(c3)C#N)c2c1 |r,wU:10.10,14.13,19.20,(3.92,-13.84,;5.25,-13.07,;6.59,-13.84,;6.58,-15.39,;7.92,-16.16,;9.25,-15.38,;10.59,-16.15,;11.92,-15.37,;11.91,-13.82,;10.58,-13.06,;10.57,-11.52,;9.23,-10.76,;11.9,-10.75,;13.24,-11.51,;14.57,-10.73,;15.9,-11.5,;17.23,-10.73,;17.23,-9.19,;15.89,-8.42,;14.55,-9.2,;13.21,-8.43,;11.88,-9.21,;13.21,-6.89,;18.56,-8.42,;20.05,-8.8,;20.44,-7.29,;18.98,-6.91,;21.76,-6.52,;23.1,-7.28,;24.43,-6.5,;24.42,-4.96,;23.07,-4.2,;21.75,-4.98,;23.06,-2.68,;23.04,-1.13,;9.25,-13.84,;7.92,-13.07,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(F)cc(F)c3)c2c1 |r,wU:10.10,14.13,19.20,(13.77,-16.18,;15.11,-15.41,;16.44,-16.18,;16.44,-17.72,;17.77,-18.49,;19.11,-17.72,;20.44,-18.48,;21.78,-17.71,;21.77,-16.16,;20.43,-15.4,;20.42,-13.86,;19.09,-13.1,;21.75,-13.08,;23.09,-13.84,;24.42,-13.07,;25.76,-13.84,;27.08,-13.07,;27.08,-11.53,;25.74,-10.76,;24.41,-11.53,;23.07,-10.77,;21.74,-11.55,;23.06,-9.23,;28.41,-10.76,;29.9,-11.13,;30.29,-9.63,;28.83,-9.25,;31.62,-8.85,;31.6,-7.32,;32.92,-6.53,;32.91,-5,;34.27,-7.29,;34.28,-8.84,;35.62,-9.6,;32.96,-9.61,;19.11,-16.17,;17.77,-15.41,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccc(F)c(c3)C#N)c2c1 |r,wU:10.10,14.13,19.20,(8.42,-15.75,;9.75,-14.98,;11.09,-15.75,;11.09,-17.29,;12.42,-18.07,;13.75,-17.29,;15.09,-18.05,;16.42,-17.28,;16.41,-15.73,;15.08,-14.97,;15.07,-13.43,;13.73,-12.67,;16.4,-12.65,;17.74,-13.42,;19.07,-12.64,;20.4,-13.41,;21.73,-12.64,;21.73,-11.1,;20.39,-10.33,;19.05,-11.11,;17.72,-10.34,;16.39,-11.12,;17.71,-8.8,;23.06,-10.33,;24.55,-10.7,;24.94,-9.2,;23.48,-8.82,;26.26,-8.42,;27.6,-9.19,;28.93,-8.41,;28.92,-6.87,;30.25,-6.09,;27.57,-6.11,;26.25,-6.89,;27.55,-4.57,;27.54,-3.03,;13.75,-15.74,;12.42,-14.98,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccc(F)c(F)c3F)c2c1 |r,wU:10.10,14.13,19.20,(45.57,-12.12,;46.91,-11.35,;48.24,-12.12,;48.24,-13.66,;49.57,-14.43,;50.91,-13.65,;52.24,-14.42,;53.58,-13.65,;53.57,-12.1,;52.23,-11.34,;52.22,-9.8,;50.88,-9.03,;53.55,-9.02,;54.89,-9.78,;56.22,-9.01,;57.55,-9.78,;58.88,-9.01,;58.88,-7.47,;57.54,-6.7,;56.2,-7.47,;54.87,-6.71,;53.54,-7.49,;54.86,-5.17,;60.21,-6.69,;61.7,-7.07,;62.09,-5.56,;60.63,-5.19,;63.42,-4.79,;64.76,-5.55,;66.08,-4.78,;66.07,-3.23,;67.4,-2.45,;64.72,-2.47,;64.71,-.93,;63.4,-3.26,;62.06,-2.5,;50.9,-12.11,;49.57,-11.35,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cccc(c3F)C(F)(F)F)c2c1 |r,wU:10.10,14.13,19.20,(52.18,-27.49,;53.51,-26.72,;54.85,-27.49,;54.84,-29.04,;56.18,-29.81,;57.51,-29.03,;58.85,-29.8,;60.18,-29.02,;60.17,-27.47,;58.84,-26.71,;58.83,-25.17,;57.49,-24.41,;60.16,-24.4,;61.49,-25.16,;62.82,-24.38,;64.16,-25.15,;65.48,-24.38,;65.48,-22.84,;64.15,-22.08,;62.81,-22.85,;61.47,-22.09,;60.14,-22.86,;61.46,-20.55,;66.82,-22.07,;68.3,-22.45,;68.7,-20.94,;67.23,-20.56,;70.02,-20.17,;71.36,-20.93,;72.69,-20.15,;72.68,-18.61,;71.33,-17.85,;70.01,-18.63,;68.67,-17.88,;71.31,-16.31,;72.64,-15.53,;69.97,-15.56,;71.3,-14.77,;57.51,-27.49,;56.17,-26.72,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cccc(Cl)c3F)c2c1 |r,wU:10.10,14.13,19.20,(14.88,-27.49,;16.22,-26.72,;17.55,-27.49,;17.55,-29.04,;18.88,-29.81,;20.22,-29.03,;21.55,-29.8,;22.89,-29.02,;22.88,-27.47,;21.54,-26.71,;21.53,-25.17,;20.2,-24.41,;22.86,-24.4,;24.2,-25.16,;25.53,-24.38,;26.87,-25.15,;28.19,-24.38,;28.19,-22.84,;26.85,-22.08,;25.52,-22.85,;24.18,-22.09,;22.85,-22.86,;24.17,-20.55,;29.52,-22.07,;31.01,-22.45,;31.4,-20.94,;29.94,-20.56,;32.73,-20.17,;34.07,-20.93,;35.39,-20.15,;35.38,-18.61,;34.03,-17.85,;34.02,-16.31,;32.71,-18.63,;31.37,-17.88,;20.22,-27.49,;18.88,-26.72,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(C)ccc3F)c2c1 |r,wU:10.10,14.13,19.20,(-2.57,-27.21,;-1.23,-26.44,;.11,-27.21,;.1,-28.75,;1.44,-29.52,;2.77,-28.74,;4.11,-29.51,;5.44,-28.74,;5.43,-27.19,;4.1,-26.43,;4.09,-24.89,;2.75,-24.12,;5.42,-24.11,;6.76,-24.87,;8.09,-24.1,;9.42,-24.87,;10.75,-24.1,;10.75,-22.56,;9.41,-21.79,;8.07,-22.56,;6.73,-21.8,;5.4,-22.58,;6.73,-20.26,;12.08,-21.78,;13.57,-22.16,;13.96,-20.65,;12.5,-20.27,;15.28,-19.88,;16.62,-20.64,;17.95,-19.86,;19.29,-20.63,;17.94,-18.32,;16.59,-17.56,;15.27,-18.35,;13.93,-17.59,;2.77,-27.2,;1.44,-26.44,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(ccc3F)C(F)(F)F)c2c1 |r,wU:10.10,14.13,19.20,(12.87,-20.06,;14.21,-19.29,;15.55,-20.06,;15.55,-21.6,;16.88,-22.37,;18.22,-21.6,;19.55,-22.36,;20.89,-21.59,;20.88,-20.04,;19.54,-19.28,;19.53,-17.74,;18.19,-16.98,;20.86,-16.96,;22.2,-17.72,;23.53,-16.95,;24.86,-17.72,;26.19,-16.95,;26.19,-15.41,;24.85,-14.64,;23.51,-15.41,;22.18,-14.65,;20.85,-15.43,;22.17,-13.11,;27.52,-14.64,;29.01,-15.01,;29.4,-13.51,;27.94,-13.13,;30.73,-12.73,;32.07,-13.5,;33.39,-12.72,;33.38,-11.18,;32.03,-10.42,;30.71,-11.2,;29.37,-10.44,;34.73,-13.48,;34.74,-15.02,;36.06,-12.7,;36.05,-14.24,;18.21,-20.05,;16.88,-19.29,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3c(F)cccc3Cl)c2c1 |r,wU:10.10,14.13,19.20,(26.98,-16.46,;28.31,-15.69,;29.65,-16.46,;29.64,-18.01,;30.98,-18.78,;32.31,-18,;33.65,-18.77,;34.98,-17.99,;34.97,-16.44,;33.64,-15.68,;33.63,-14.14,;32.29,-13.38,;34.96,-13.37,;36.29,-14.13,;37.62,-13.35,;38.96,-14.12,;40.29,-13.35,;40.29,-11.81,;38.95,-11.05,;37.61,-11.82,;36.27,-11.06,;34.94,-11.83,;36.27,-9.52,;41.62,-11.04,;43.11,-11.42,;43.5,-9.91,;42.03,-9.53,;44.82,-9.14,;46.16,-9.9,;46.17,-11.44,;47.49,-9.12,;47.48,-7.58,;46.13,-6.82,;44.81,-7.6,;43.47,-6.85,;32.31,-16.46,;30.97,-15.69,)|
COc1ccc(F)c(c1)C1CC(C1)N1CC[C@@H](CC[C@H](O)c2ccnc3ccc(OC)cc23)[C@H](C1)C(O)=O |r,wU:19.21,16.18,33.39,(30.93,-9.29,;29.6,-10.07,;28.26,-9.31,;28.25,-7.77,;26.9,-7.01,;25.58,-7.79,;24.24,-7.03,;25.59,-9.32,;26.93,-10.09,;24.27,-10.1,;23.88,-11.6,;22.39,-11.23,;22.81,-9.72,;21.06,-12,;21.06,-13.54,;19.73,-14.31,;18.4,-13.54,;17.07,-14.32,;15.73,-13.55,;14.4,-14.33,;13.06,-13.57,;14.41,-15.87,;15.75,-16.63,;15.75,-18.18,;14.42,-18.95,;13.08,-18.19,;11.75,-18.97,;10.42,-18.19,;10.42,-16.65,;9.08,-15.88,;7.75,-16.65,;11.75,-15.88,;13.08,-16.64,;18.38,-12.01,;19.72,-11.23,;17.05,-11.24,;15.72,-12.02,;17.04,-9.7,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(F)ccc3F)c2c1 |r,wU:10.10,14.13,19.20,(34.86,-13.2,;36.2,-12.43,;37.53,-13.2,;37.53,-14.75,;38.86,-15.52,;40.2,-14.74,;41.53,-15.51,;42.87,-14.73,;42.86,-13.18,;41.52,-12.42,;41.51,-10.88,;40.18,-10.12,;42.84,-10.11,;44.18,-10.87,;45.51,-10.09,;46.85,-10.86,;48.17,-10.09,;48.17,-8.55,;46.83,-7.79,;45.5,-8.56,;44.16,-7.8,;42.83,-8.57,;44.15,-6.26,;49.5,-7.78,;50.99,-8.16,;51.38,-6.65,;49.92,-6.27,;52.71,-5.88,;52.69,-4.34,;54.01,-3.56,;54,-2.02,;55.36,-4.32,;55.37,-5.86,;54.05,-6.64,;54.06,-8.18,;40.2,-13.2,;38.86,-12.43,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccccc3F)c2c1 |r,wU:10.10,14.13,19.20,(34.45,-14.08,;35.78,-13.31,;37.11,-14.08,;37.11,-15.62,;38.45,-16.39,;39.78,-15.62,;41.12,-16.38,;42.45,-15.61,;42.44,-14.06,;41.1,-13.3,;41.1,-11.76,;39.76,-11,;42.43,-10.98,;43.76,-11.74,;45.09,-10.97,;46.43,-11.74,;47.75,-10.97,;47.75,-9.43,;46.42,-8.66,;45.08,-9.43,;43.74,-8.67,;42.41,-9.45,;43.73,-7.13,;49.09,-8.66,;50.57,-9.03,;50.97,-7.53,;49.5,-7.15,;52.29,-6.75,;53.63,-7.52,;54.96,-6.74,;54.95,-5.2,;53.6,-4.44,;52.28,-5.22,;50.94,-4.46,;39.78,-14.07,;38.44,-13.31,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccccc3)c2c1 |r,wU:10.10,14.13,19.20,(27.36,-12.97,;28.69,-12.2,;30.02,-12.97,;30.02,-14.51,;31.36,-15.28,;32.69,-14.5,;34.03,-15.27,;35.36,-14.5,;35.35,-12.95,;34.01,-12.19,;34.01,-10.65,;32.67,-9.88,;35.34,-9.87,;36.67,-10.63,;38,-9.86,;39.34,-10.63,;40.66,-9.86,;40.66,-8.32,;39.33,-7.55,;37.99,-8.32,;36.65,-7.56,;35.32,-8.34,;36.64,-6.02,;42,-7.54,;43.48,-7.92,;43.88,-6.42,;42.41,-6.04,;45.2,-5.64,;46.54,-6.4,;47.87,-5.63,;47.86,-4.08,;46.51,-3.32,;45.19,-4.11,;32.69,-12.96,;31.35,-12.2,)|
COc1ccc2nccc(C(O)CC[C@@H]3CCN(C\C=C\c4cc(F)ccc4F)C[C@@H]3C(O)=O)c2c1 |r|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4cccs4)C[C@@H]3C(O)=O)c2c1 |r|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccccc3SC)c2c1 |r,wU:10.10,14.13,19.20,(19.86,-11.36,;21.19,-10.59,;22.53,-11.36,;22.52,-12.9,;23.86,-13.68,;25.19,-12.9,;26.53,-13.66,;27.86,-12.89,;27.85,-11.34,;26.52,-10.58,;26.51,-9.04,;25.17,-8.28,;27.84,-8.26,;29.18,-9.03,;30.5,-8.25,;31.84,-9.02,;33.17,-8.25,;33.17,-6.71,;31.83,-5.94,;30.49,-6.72,;29.15,-5.95,;27.82,-6.73,;29.15,-4.41,;34.5,-5.94,;35.99,-6.31,;36.38,-4.81,;34.91,-4.43,;37.7,-4.03,;39.04,-4.8,;40.37,-4.02,;40.36,-2.48,;39.01,-1.72,;37.69,-2.5,;36.35,-1.74,;36.33,-.2,;25.19,-11.35,;23.85,-10.59,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3c(F)ccc(Cl)c3F)c2c1 |r,wU:10.10,14.13,19.20,(16.3,-11.69,;17.63,-10.92,;18.97,-11.69,;18.96,-13.23,;20.3,-14,;21.63,-13.23,;22.97,-13.99,;24.3,-13.22,;24.29,-11.67,;22.96,-10.91,;22.95,-9.37,;21.61,-8.61,;24.28,-8.59,;25.62,-9.36,;26.95,-8.58,;28.28,-9.35,;29.61,-8.58,;29.61,-7.04,;28.27,-6.27,;26.93,-7.05,;25.59,-6.28,;24.26,-7.06,;25.59,-4.74,;30.94,-6.27,;32.43,-6.64,;32.82,-5.14,;31.36,-4.76,;34.14,-4.36,;35.48,-5.13,;35.49,-6.67,;36.81,-4.35,;36.8,-2.81,;35.45,-2.05,;35.43,-.51,;34.13,-2.83,;32.79,-2.07,;21.63,-11.68,;20.3,-10.92,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccn(C)n3)c2c1 |r,wU:10.10,14.13,19.20,(37.4,-26.64,;38.73,-25.87,;40.07,-26.64,;40.07,-28.18,;41.4,-28.96,;42.73,-28.18,;44.07,-28.94,;45.4,-28.17,;45.39,-26.62,;44.06,-25.86,;44.05,-24.32,;42.71,-23.56,;45.38,-23.54,;46.72,-24.31,;48.05,-23.53,;49.38,-24.3,;50.71,-23.53,;50.71,-21.99,;49.37,-21.22,;48.03,-22,;46.7,-21.23,;45.37,-22.01,;46.69,-19.69,;52.04,-21.22,;53.53,-21.59,;53.92,-20.09,;52.46,-19.71,;55.24,-19.31,;56.64,-19.92,;57.66,-18.77,;56.89,-17.45,;57.51,-16.04,;55.39,-17.78,;42.73,-26.63,;41.4,-25.87,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(ccc3F)C#N)c2c1 |r,wU:10.10,14.13,19.20,(12.46,-11.77,;13.8,-11,;15.13,-11.77,;15.13,-13.32,;16.46,-14.09,;17.8,-13.31,;19.13,-14.08,;20.47,-13.3,;20.46,-11.75,;19.12,-10.99,;19.11,-9.45,;17.78,-8.69,;20.44,-8.67,;21.78,-9.44,;23.11,-8.66,;24.45,-9.43,;25.77,-8.66,;25.77,-7.12,;24.43,-6.35,;23.1,-7.13,;21.76,-6.36,;20.43,-7.14,;21.75,-4.82,;27.1,-6.35,;28.59,-6.72,;28.99,-5.22,;27.52,-4.84,;30.31,-4.44,;31.65,-5.21,;32.97,-4.43,;32.96,-2.89,;31.62,-2.13,;30.29,-2.91,;28.95,-2.15,;34.31,-5.19,;35.65,-5.95,;17.8,-11.76,;16.46,-11,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(F)ccc3OC)c2c1 |r,wU:10.10,14.13,19.20,(11.73,-14.8,;13.07,-14.03,;14.4,-14.8,;14.4,-16.34,;15.73,-17.11,;17.07,-16.33,;18.4,-17.1,;19.74,-16.33,;19.73,-14.78,;18.39,-14.02,;18.38,-12.48,;17.04,-11.71,;19.71,-11.7,;21.05,-12.46,;22.38,-11.69,;23.71,-12.46,;25.04,-11.69,;25.04,-10.15,;23.7,-9.38,;22.36,-10.15,;21.03,-9.39,;19.7,-10.17,;21.02,-7.85,;26.37,-9.37,;27.86,-9.75,;28.25,-8.24,;26.79,-7.87,;29.58,-7.47,;30.92,-8.23,;32.24,-7.46,;33.58,-8.22,;32.23,-5.91,;30.88,-5.15,;29.56,-5.94,;28.22,-5.18,;28.21,-3.64,;17.06,-14.79,;15.73,-14.03,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccc(cc3)C#N)c2c1 |r,wU:10.10,14.13,19.20,(23.44,-13.3,;24.77,-12.53,;26.11,-13.3,;26.1,-14.84,;27.44,-15.61,;28.77,-14.83,;30.11,-15.6,;31.44,-14.83,;31.43,-13.28,;30.1,-12.52,;30.09,-10.98,;28.75,-10.22,;31.42,-10.2,;32.75,-10.96,;34.08,-10.19,;35.42,-10.96,;36.75,-10.19,;36.75,-8.65,;35.41,-7.88,;34.07,-8.65,;32.73,-7.89,;31.4,-8.67,;32.73,-6.35,;38.08,-7.87,;39.57,-8.25,;39.96,-6.75,;38.49,-6.37,;41.28,-5.97,;42.62,-6.73,;43.95,-5.96,;43.94,-4.41,;42.59,-3.65,;41.27,-4.44,;45.27,-3.64,;46.59,-2.86,;28.77,-13.29,;27.43,-12.53,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccc(Cl)cc3F)c2c1 |r,wU:10.10,14.13,19.20,(34.96,-12.09,;36.29,-11.32,;37.62,-12.09,;37.62,-13.63,;38.96,-14.4,;40.29,-13.62,;41.62,-14.39,;42.96,-13.62,;42.95,-12.07,;41.61,-11.31,;41.61,-9.77,;40.27,-9,;42.94,-8.99,;44.27,-9.75,;45.6,-8.98,;46.94,-9.75,;48.26,-8.98,;48.26,-7.43,;46.93,-6.67,;45.59,-7.44,;44.25,-6.68,;42.92,-7.46,;44.24,-5.14,;49.6,-6.66,;51.08,-7.04,;51.48,-5.53,;50.01,-5.15,;52.8,-4.76,;54.14,-5.52,;55.47,-4.74,;55.46,-3.2,;56.78,-2.42,;54.11,-2.44,;52.79,-3.23,;51.44,-2.47,;40.29,-12.08,;38.95,-11.32,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccn[nH]3)c2c1 |r,wU:10.10,14.13,19.20,(34.88,-25.29,;36.22,-24.51,;37.55,-25.28,;37.55,-26.83,;38.88,-27.6,;40.22,-26.82,;41.55,-27.59,;42.89,-26.81,;42.88,-25.26,;41.54,-24.5,;41.53,-22.96,;40.2,-22.2,;42.86,-22.19,;44.2,-22.95,;45.53,-22.17,;46.87,-22.94,;48.19,-22.17,;48.19,-20.63,;46.85,-19.87,;45.52,-20.64,;44.18,-19.88,;42.85,-20.65,;44.17,-18.34,;49.52,-19.86,;51.01,-20.24,;51.4,-18.73,;49.94,-18.35,;52.73,-17.96,;54.13,-18.56,;55.15,-17.42,;54.37,-16.09,;52.87,-16.42,;40.22,-25.28,;38.88,-24.51,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(F)ccc3C(F)(F)F)c2c1 |r,wU:10.10,14.13,19.20,(31.4,-25.25,;32.73,-24.48,;34.07,-25.25,;34.06,-26.8,;35.4,-27.57,;36.73,-26.79,;38.07,-27.55,;39.4,-26.78,;39.39,-25.23,;38.06,-24.47,;38.05,-22.93,;36.71,-22.17,;39.38,-22.15,;40.72,-22.92,;42.05,-22.14,;43.38,-22.91,;44.71,-22.14,;44.71,-20.6,;43.37,-19.83,;42.03,-20.61,;40.69,-19.84,;39.36,-20.62,;40.69,-18.3,;46.04,-19.83,;47.53,-20.2,;47.92,-18.7,;46.46,-18.32,;49.24,-17.92,;50.58,-18.69,;51.91,-17.91,;53.25,-18.67,;51.9,-16.37,;50.55,-15.61,;49.23,-16.39,;47.89,-15.63,;47.87,-14.09,;46.56,-16.42,;46.54,-14.86,;36.73,-25.24,;35.4,-24.48,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccccc3OC)c2c1 |r,wU:10.10,14.13,19.20,(27.08,-16.83,;28.42,-16.06,;29.75,-16.83,;29.75,-18.38,;31.08,-19.15,;32.42,-18.37,;33.75,-19.14,;35.09,-18.36,;35.08,-16.81,;33.74,-16.05,;33.73,-14.51,;32.4,-13.75,;35.06,-13.74,;36.4,-14.5,;37.73,-13.72,;39.06,-14.49,;40.39,-13.72,;40.39,-12.18,;39.05,-11.42,;37.72,-12.19,;36.38,-11.43,;35.05,-12.2,;36.37,-9.89,;41.72,-11.41,;43.21,-11.79,;43.6,-10.28,;42.14,-9.9,;44.93,-9.51,;46.27,-10.27,;47.59,-9.49,;47.58,-7.95,;46.23,-7.19,;44.91,-7.97,;43.57,-7.22,;43.53,-5.67,;32.41,-16.83,;31.08,-16.06,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccc(cc3F)C(F)(F)F)c2c1 |r,wU:10.10,14.13,19.20,(.23,-11.6,;1.57,-10.83,;2.9,-11.6,;2.9,-13.15,;4.24,-13.92,;5.57,-13.14,;6.9,-13.91,;8.24,-13.13,;8.23,-11.58,;6.89,-10.82,;6.89,-9.28,;5.55,-8.52,;8.22,-8.51,;9.55,-9.27,;10.88,-8.49,;12.22,-9.26,;13.54,-8.49,;13.54,-6.95,;12.21,-6.18,;10.87,-6.96,;9.53,-6.19,;8.2,-6.97,;9.52,-4.65,;14.88,-6.18,;16.36,-6.56,;16.76,-5.05,;15.29,-4.67,;18.08,-4.28,;19.42,-5.04,;20.75,-4.26,;20.74,-2.72,;19.39,-1.96,;18.07,-2.74,;16.72,-1.99,;22.06,-1.94,;23.4,-2.7,;22.05,-.4,;23.39,-1.16,;5.57,-11.6,;4.23,-10.83,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cccc(F)c3C)c2c1 |r,wU:10.10,14.13,19.20,(22.22,-20.09,;23.56,-19.32,;24.89,-20.09,;24.89,-21.64,;26.22,-22.41,;27.56,-21.63,;28.89,-22.4,;30.23,-21.62,;30.22,-20.07,;28.88,-19.31,;28.87,-17.77,;27.54,-17.01,;30.2,-17,;31.54,-17.76,;32.87,-16.98,;34.21,-17.75,;35.53,-16.98,;35.53,-15.44,;34.19,-14.67,;32.86,-15.45,;31.52,-14.68,;30.19,-15.46,;31.51,-13.14,;36.86,-14.67,;38.35,-15.05,;38.74,-13.54,;37.28,-13.16,;40.07,-12.77,;41.41,-13.53,;42.73,-12.75,;42.72,-11.21,;41.37,-10.45,;41.36,-8.91,;40.05,-11.23,;38.71,-10.47,;27.56,-20.09,;26.22,-19.32,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccno3)c2c1 |r,wU:10.10,14.13,19.20,(20.08,-16.05,;21.41,-15.28,;22.75,-16.05,;22.75,-17.59,;24.08,-18.36,;25.41,-17.58,;26.75,-18.35,;28.08,-17.58,;28.08,-16.03,;26.74,-15.27,;26.73,-13.73,;25.39,-12.96,;28.06,-12.95,;29.4,-13.71,;30.73,-12.94,;32.06,-13.71,;33.39,-12.94,;33.39,-11.4,;32.05,-10.63,;30.71,-11.4,;29.38,-10.64,;28.05,-11.42,;29.37,-9.1,;34.72,-10.62,;36.21,-11,;36.6,-9.49,;35.14,-9.12,;37.92,-8.72,;38.07,-7.18,;39.57,-6.86,;40.34,-8.18,;39.33,-9.32,;25.41,-16.04,;24.08,-15.28,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cccc(SC)c3)c2c1 |r,wU:10.10,14.13,19.20,(52.41,-12.06,;53.74,-11.29,;55.08,-12.06,;55.08,-13.61,;56.41,-14.38,;57.74,-13.6,;59.08,-14.37,;60.41,-13.59,;60.4,-12.04,;59.07,-11.28,;59.06,-9.74,;57.72,-8.98,;60.39,-8.97,;61.73,-9.73,;63.06,-8.95,;64.39,-9.72,;65.72,-8.95,;65.72,-7.41,;64.38,-6.64,;63.04,-7.42,;61.71,-6.66,;60.38,-7.43,;61.7,-5.12,;67.05,-6.64,;68.54,-7.02,;68.93,-5.51,;67.47,-5.13,;70.25,-4.74,;71.59,-5.5,;72.92,-4.72,;72.91,-3.18,;71.56,-2.42,;71.54,-.88,;72.87,-.11,;70.24,-3.2,;57.74,-12.06,;56.41,-11.29,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3c(OC)ccc(F)c3F)c2c1 |r,wU:10.10,14.13,19.20,(14.18,-25.5,;15.51,-24.73,;16.85,-25.5,;16.85,-27.05,;18.18,-27.82,;19.51,-27.04,;20.85,-27.81,;22.18,-27.03,;22.17,-25.48,;20.84,-24.72,;20.83,-23.18,;19.49,-22.42,;22.16,-22.41,;23.5,-23.17,;24.83,-22.39,;26.16,-23.16,;27.49,-22.39,;27.49,-20.85,;26.15,-20.08,;24.81,-20.86,;23.48,-20.1,;22.15,-20.87,;23.47,-18.56,;28.82,-20.08,;30.31,-20.46,;30.7,-18.95,;29.24,-18.57,;32.02,-18.18,;33.36,-18.94,;33.37,-20.48,;34.71,-21.24,;34.69,-18.16,;34.68,-16.62,;33.33,-15.86,;33.31,-14.32,;32.01,-16.64,;30.67,-15.89,;19.51,-25.5,;18.18,-24.73,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3c(F)cccc3C(F)(F)F)c2c1 |r,wU:10.10,14.13,19.20,(3.68,-15.46,;5.02,-14.69,;6.36,-15.46,;6.36,-17,;7.69,-17.77,;9.02,-16.99,;10.36,-17.76,;11.69,-16.99,;11.69,-15.44,;10.35,-14.68,;10.34,-13.14,;9,-12.38,;11.67,-12.36,;13.01,-13.12,;14.34,-12.35,;15.67,-13.12,;17,-12.35,;17,-10.81,;15.66,-10.04,;14.32,-10.81,;12.99,-10.05,;11.66,-10.83,;12.98,-8.51,;18.33,-10.04,;19.82,-10.41,;20.21,-8.91,;18.75,-8.53,;21.53,-8.13,;21.52,-6.6,;20.18,-5.84,;22.84,-5.81,;24.19,-6.57,;24.2,-8.12,;22.87,-8.89,;22.88,-10.43,;21.56,-11.21,;24.22,-11.2,;22.87,-11.97,;9.02,-15.45,;7.69,-14.69,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(F)cc(F)c3F)c2c1 |r,wU:10.10,14.13,19.20,(6.38,-22.44,;7.71,-21.66,;9.05,-22.43,;9.04,-23.98,;10.38,-24.75,;11.71,-23.97,;13.05,-24.74,;14.38,-23.96,;14.37,-22.41,;13.04,-21.65,;13.03,-20.11,;11.69,-19.35,;14.36,-19.34,;15.69,-20.1,;17.02,-19.32,;18.36,-20.09,;19.69,-19.32,;19.68,-17.78,;18.35,-17.02,;17.01,-17.79,;15.67,-17.03,;14.34,-17.8,;15.66,-15.49,;21.02,-17.01,;22.51,-17.39,;22.9,-15.88,;21.43,-15.5,;24.22,-15.11,;25.56,-15.87,;26.89,-15.09,;28.23,-15.85,;26.88,-13.55,;25.53,-12.79,;25.51,-11.25,;24.21,-13.57,;22.87,-12.82,;11.71,-22.43,;10.37,-21.66,)|
COc1ccc(C2CC(C2)N2CC[C@@H](CC[C@H](O)c3ccnc4ccc(OC)cc34)[C@H](C2)C(O)=O)c(F)c1 |r,wU:16.17,13.14,30.35,(55.71,-7.62,;54.37,-6.86,;53.04,-7.64,;53.05,-9.19,;51.72,-9.96,;50.38,-9.2,;49.06,-9.98,;48.67,-11.48,;47.18,-11.11,;47.6,-9.6,;45.85,-11.88,;45.85,-13.42,;44.52,-14.19,;43.19,-13.42,;41.86,-14.19,;40.52,-13.43,;39.19,-14.21,;37.85,-13.45,;39.2,-15.75,;40.54,-16.51,;40.54,-18.06,;39.21,-18.83,;37.87,-18.07,;36.54,-18.84,;35.21,-18.07,;35.21,-16.53,;33.87,-15.76,;32.54,-16.53,;36.54,-15.76,;37.87,-16.52,;43.17,-11.88,;44.51,-11.11,;41.84,-11.12,;40.51,-11.9,;41.83,-9.58,;50.37,-7.67,;49.03,-6.91,;51.69,-6.88,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cccc(OC)c3F)c2c1 |r,wU:10.10,14.13,19.20,(2.81,-14.45,;4.15,-13.68,;5.49,-14.45,;5.48,-15.99,;6.82,-16.76,;8.15,-15.98,;9.49,-16.75,;10.82,-15.98,;10.81,-14.43,;9.48,-13.67,;9.47,-12.13,;8.13,-11.37,;10.8,-11.35,;12.14,-12.11,;13.46,-11.34,;14.8,-12.11,;16.13,-11.34,;16.13,-9.8,;14.79,-9.03,;13.45,-9.8,;12.11,-9.04,;10.78,-9.82,;12.11,-7.5,;17.46,-9.02,;18.95,-9.4,;19.34,-7.9,;17.87,-7.52,;20.66,-7.12,;22,-7.88,;23.33,-7.11,;23.32,-5.56,;21.97,-4.8,;21.96,-3.27,;20.62,-2.51,;20.65,-5.59,;19.31,-4.83,;8.15,-14.44,;6.81,-13.68,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3c(F)cc(F)cc3F)c2c1 |r,wU:10.10,14.13,19.20,(52.48,-12.21,;53.81,-11.44,;55.15,-12.21,;55.15,-13.76,;56.48,-14.53,;57.81,-13.75,;59.15,-14.51,;60.48,-13.74,;60.48,-12.19,;59.14,-11.43,;59.13,-9.89,;57.79,-9.13,;60.46,-9.11,;61.8,-9.88,;63.13,-9.1,;64.46,-9.87,;65.79,-9.1,;65.79,-7.56,;64.45,-6.79,;63.11,-7.57,;61.78,-6.8,;60.45,-7.58,;61.77,-5.26,;67.12,-6.79,;68.61,-7.16,;69,-5.66,;67.54,-5.28,;70.32,-4.88,;70.31,-3.35,;68.97,-2.59,;71.63,-2.57,;72.98,-3.33,;74.31,-2.55,;72.99,-4.87,;71.66,-5.65,;71.67,-7.19,;57.81,-12.2,;56.48,-11.44,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccc(F)cc3F)c2c1 |r,wU:10.10,14.13,19.20,(5.6,-17.81,;6.95,-17.04,;8.28,-17.81,;8.28,-19.35,;9.61,-20.12,;10.95,-19.34,;12.28,-20.11,;13.62,-19.34,;13.61,-17.79,;12.27,-17.03,;12.26,-15.49,;10.93,-14.72,;13.59,-14.71,;14.93,-15.47,;16.26,-14.7,;17.6,-15.47,;18.92,-14.7,;18.92,-13.16,;17.58,-12.39,;16.25,-13.16,;14.91,-12.4,;13.58,-13.18,;14.9,-10.86,;20.25,-12.38,;21.74,-12.76,;22.13,-11.25,;20.67,-10.88,;23.46,-10.48,;24.8,-11.24,;26.12,-10.46,;26.11,-8.92,;27.44,-8.14,;24.76,-8.16,;23.44,-8.95,;22.1,-8.19,;10.94,-17.8,;9.61,-17.04,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cccc(F)c3)c2c1 |r,wU:10.10,14.13,19.20,(9.65,-11.39,;10.99,-10.62,;12.32,-11.39,;12.32,-12.93,;13.65,-13.7,;14.99,-12.92,;16.32,-13.69,;17.66,-12.92,;17.65,-11.37,;16.31,-10.61,;16.3,-9.07,;14.97,-8.31,;17.63,-8.29,;18.97,-9.05,;20.3,-8.28,;21.64,-9.05,;22.96,-8.28,;22.96,-6.74,;21.62,-5.97,;20.29,-6.74,;18.95,-5.98,;17.62,-6.76,;18.94,-4.44,;24.29,-5.97,;25.78,-6.34,;26.18,-4.84,;24.71,-4.46,;27.5,-4.06,;28.84,-4.82,;30.16,-4.05,;30.15,-2.5,;28.81,-1.74,;28.79,-.2,;27.48,-2.53,;14.99,-11.38,;13.65,-10.62,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(F)c(Cl)cc3F)c2c1 |r,wU:10.10,14.13,19.20,(15.54,-12.27,;16.88,-11.5,;18.21,-12.27,;18.21,-13.81,;19.54,-14.58,;20.88,-13.81,;22.21,-14.57,;23.55,-13.8,;23.54,-12.25,;22.2,-11.49,;22.19,-9.95,;20.86,-9.19,;23.52,-9.17,;24.86,-9.93,;26.19,-9.16,;27.53,-9.93,;28.85,-9.16,;28.85,-7.62,;27.51,-6.85,;26.18,-7.62,;24.84,-6.86,;23.51,-7.64,;24.83,-5.32,;30.18,-6.85,;31.67,-7.22,;32.07,-5.72,;30.6,-5.34,;33.39,-4.94,;34.73,-5.71,;36.05,-4.93,;37.39,-5.69,;36.04,-3.39,;37.37,-2.6,;34.7,-2.63,;33.37,-3.41,;32.03,-2.65,;20.88,-12.26,;19.54,-11.5,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccc(Br)cc3F)c2c1 |r,wU:10.10,14.13,19.20,(18.88,-11.09,;20.21,-10.32,;21.54,-11.09,;21.54,-12.63,;22.88,-13.4,;24.21,-12.62,;25.54,-13.39,;26.88,-12.61,;26.87,-11.07,;25.53,-10.31,;25.53,-8.77,;24.19,-8,;26.85,-7.99,;28.19,-8.75,;29.52,-7.97,;30.86,-8.74,;32.18,-7.97,;32.18,-6.43,;30.85,-5.67,;29.51,-6.44,;28.17,-5.68,;26.84,-6.45,;28.16,-4.14,;33.52,-5.66,;35,-6.04,;35.4,-4.53,;33.93,-4.15,;36.72,-3.76,;38.06,-4.52,;39.39,-3.74,;39.38,-2.2,;40.7,-1.42,;38.03,-1.44,;36.71,-2.22,;35.36,-1.47,;24.21,-11.08,;22.87,-10.31,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3c(F)cccc3F)c2c1 |r,wU:10.10,14.13,19.20,(13.85,-11.9,;15.18,-11.13,;16.52,-11.9,;16.52,-13.44,;17.85,-14.22,;19.18,-13.44,;20.52,-14.2,;21.85,-13.43,;21.84,-11.88,;20.51,-11.12,;20.5,-9.58,;19.16,-8.82,;21.83,-8.8,;23.17,-9.57,;24.5,-8.79,;25.83,-9.56,;27.16,-8.79,;27.16,-7.25,;25.82,-6.48,;24.48,-7.26,;23.14,-6.49,;21.81,-7.27,;23.14,-4.95,;28.49,-6.48,;29.98,-6.85,;30.37,-5.35,;28.91,-4.97,;31.69,-4.57,;31.68,-3.04,;30.34,-2.28,;33,-2.26,;34.35,-3.02,;34.36,-4.56,;33.03,-5.34,;33.04,-6.88,;19.18,-11.89,;17.85,-11.13,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccncn3)c2c1 |r,wU:10.10,14.13,19.20,(15.77,-25.44,;17.11,-24.67,;18.45,-25.44,;18.44,-26.98,;19.78,-27.75,;21.11,-26.97,;22.45,-27.74,;23.78,-26.96,;23.77,-25.42,;22.44,-24.66,;22.43,-23.12,;21.09,-22.35,;23.76,-22.34,;25.1,-23.1,;26.43,-22.32,;27.76,-23.09,;29.09,-22.32,;29.09,-20.78,;27.75,-20.02,;26.41,-20.79,;25.07,-20.03,;23.74,-20.8,;25.07,-18.49,;30.42,-20.01,;31.91,-20.39,;32.3,-18.88,;30.84,-18.5,;33.62,-18.11,;33.61,-16.57,;34.93,-15.79,;36.28,-16.55,;36.29,-18.09,;34.96,-18.87,;21.11,-25.43,;19.77,-24.66,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(Br)ccc3F)c2c1 |r,wU:10.10,14.13,19.20,(38.58,-12.93,;39.91,-12.16,;41.25,-12.93,;41.25,-14.47,;42.58,-15.24,;43.91,-14.47,;45.25,-15.23,;46.58,-14.46,;46.57,-12.91,;45.24,-12.15,;45.23,-10.61,;43.89,-9.85,;46.56,-9.83,;47.9,-10.59,;49.23,-9.82,;50.56,-10.59,;51.89,-9.82,;51.89,-8.28,;50.55,-7.51,;49.21,-8.28,;47.87,-7.52,;46.54,-8.3,;47.87,-5.98,;53.22,-7.51,;54.71,-7.88,;55.1,-6.38,;53.64,-6,;56.42,-5.6,;57.76,-6.36,;59.09,-5.59,;60.43,-6.35,;59.08,-4.04,;57.73,-3.28,;56.41,-4.07,;55.07,-3.31,;43.91,-12.92,;42.58,-12.16,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3c(F)ccc(F)c3F)c2c1 |r,wU:10.10,14.13,19.20,(19.96,-13.07,;21.29,-12.3,;22.63,-13.07,;22.62,-14.61,;23.96,-15.38,;25.29,-14.6,;26.63,-15.37,;27.96,-14.6,;27.95,-13.05,;26.62,-12.29,;26.61,-10.75,;25.27,-9.98,;27.94,-9.97,;29.28,-10.73,;30.61,-9.95,;31.94,-10.73,;33.27,-9.96,;33.27,-8.41,;31.93,-7.65,;30.59,-8.42,;29.25,-7.66,;27.92,-8.43,;29.25,-6.12,;34.6,-7.64,;36.09,-8.02,;36.48,-6.51,;35.02,-6.13,;37.8,-5.74,;39.14,-6.5,;39.15,-8.04,;40.47,-5.72,;40.46,-4.18,;39.11,-3.42,;39.09,-1.88,;37.79,-4.21,;36.45,-3.45,;25.29,-13.06,;23.95,-12.3,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3ccc(cc3)-c3ccccc3)c2c1 |r,wU:10.10,14.13,19.20,(35.1,-12.01,;36.43,-11.24,;37.76,-12.01,;37.76,-13.55,;39.1,-14.32,;40.43,-13.54,;41.77,-14.31,;43.1,-13.54,;43.09,-11.99,;41.75,-11.23,;41.75,-9.69,;40.41,-8.92,;43.08,-8.91,;44.41,-9.67,;45.74,-8.89,;47.08,-9.67,;48.4,-8.89,;48.4,-7.35,;47.07,-6.59,;45.73,-7.36,;44.39,-6.6,;43.06,-7.37,;44.38,-5.06,;49.74,-6.58,;51.22,-6.96,;51.62,-5.45,;50.15,-5.07,;52.94,-4.68,;54.28,-5.44,;55.61,-4.66,;55.6,-3.12,;54.25,-2.36,;52.93,-3.14,;56.92,-2.34,;58.26,-3.1,;59.59,-2.32,;59.57,-.78,;58.22,-.02,;56.9,-.81,;40.43,-12,;39.09,-11.23,)|
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C[C@@H]3C(O)=O)C3CC(C3)c3cc(F)c(F)cc3F)c2c1 |r,wU:10.10,14.13,19.20,(34.17,-26.91,;35.51,-26.14,;36.84,-26.91,;36.84,-28.46,;38.17,-29.23,;39.51,-28.45,;40.84,-29.21,;42.18,-28.44,;42.17,-26.89,;40.83,-26.13,;40.82,-24.59,;39.48,-23.83,;42.15,-23.81,;43.49,-24.58,;44.82,-23.8,;46.15,-24.57,;47.48,-23.8,;47.48,-22.26,;46.14,-21.49,;44.81,-22.27,;43.47,-21.5,;42.14,-22.28,;43.46,-19.96,;48.81,-21.49,;50.3,-21.86,;50.69,-20.36,;49.23,-19.98,;52.02,-19.58,;53.36,-20.35,;54.68,-19.57,;56.02,-20.33,;54.67,-18.03,;56,-17.25,;53.32,-17.27,;52,-18.05,;50.66,-17.29,;39.5,-26.9,;38.17,-26.14,)|
CCNC(=O)Nc1nc2cc(cc(-c3ccccn3)c2s1)-c1cnc(nc1)N1CCC(CC1)(C(O)=O)C(F)(F)F
CCNC(=O)Nc1nc2cc(cc(-c3ccccn3)c2s1)-c1cnc(cn1)N1CCC(C)(CC1)C(O)=O
CCNC(=O)Nc1nc2cc(cc(-c3ccccn3)c2s1)-c1cnc(nc1)N1CCCC1(C)C(O)=O
CCNC(=O)Nc1nc2cc(cc(-c3ccccn3)c2s1)-c1ccc(nc1)N1CCC(C)(CC1)C(O)=O
CCNC(=O)Nc1nc2cc(cc(-c3ccccn3)c2s1)-c1cnc(nc1)N1CCC(C)(C1)C(O)=O
CCNC(=O)Nc1nc2cc(cc(-c3ccccn3)c2s1)-c1nc(ns1)N1CCC(C)(CC1)C(O)=O
CCNC(=O)Nc1nc2cc(cc(-c3ccccn3)c2s1)-c1cncc(c1)N1CCC(C)(CC1)C(O)=O
CCNC(=O)Nc1nc2cc(cc(-c3ccccn3)c2s1)-c1cnc(nc1)N1CCC(CC)(CC1)C(O)=O
CCNC(=O)Nc1nc2cc(cc(-c3ccccn3)c2s1)-c1cnc(nc1)N1CCC(C)(CC1)C(O)=O
CCNC(=O)Nc1nc2cc(cc(-c3ccccn3)c2s1)-c1cnc(nc1)N1CCC(CC1)C(O)=O
CCNC(=O)Nc1nc2cc(cc(-c3ccccn3)c2s1)-c1cccnc1
CCNC(=O)Nc1nc2cc(cc(-c3ccccn3)c2s1)-c1ccc(nc1)C(O)=O
CCNC(=O)Nc1nc2cc(cc(-c3ccccn3)c2s1)-c1cnc(nc1)N1CCCC(C)(CC1)C(O)=O
OC(=O)CCCC(=O)Nc1ccc(cc1)-c1nc2cc(F)ccc2[nH]1
OC(=O)CCCC(=O)Nc1ccc(cc1)-c1nc2cccnc2[nH]1
COC(=O)CCCC(=O)Nc1ccc(cc1)-c1nc2ccccc2[nH]1
OC(=O)CCCCC(=O)Nc1ccc(cc1)-c1nc2cc(F)ccc2[nH]1
OC(=O)CC(=O)Nc1ccc(cc1)-c1nc2ccccc2[nH]1
OC(=O)CCC(=O)Nc1ccc(cc1)-c1nc2ccccc2[nH]1
OC(=O)CCC(=O)Nc1ccc(cc1)-c1nc2cc(F)ccc2[nH]1
OC(=O)CCC(=O)Nc1ccc(cc1)-c1nc2cc(Cl)ccc2[nH]1
OC(=O)CCCC(=O)Nc1ccc(cc1)-c1nc2cc(Cl)ccc2[nH]1
COC(=O)CCCC(=O)Nc1ccc(cc1)-c1nc2cc(Cl)ccc2[nH]1
OC(=O)CC(=O)Nc1ccc(cc1)-c1nc2cc(ccc2[nH]1)[N+]([O-])=O
OC(=O)CCCC(=O)Nc1ccc(cc1)-c1nc2cc(ccc2[nH]1)[N+]([O-])=O
COc1ccc2[nH]c(nc2c1)-c1ccc(NC(=O)CCC(O)=O)cc1
COc1ccc2[nH]c(nc2c1)-c1ccc(NC(=O)CCCC(O)=O)cc1
COC(=O)CCCC(=O)Nc1ccc(cc1)-c1nc2cc(OC)ccc2[nH]1
OC(=O)CCC(=O)Nc1ccc(cc1)-c1nc2cccnc2[nH]1
OC(=O)COCC(=O)Nc1ccc(cc1)-c1nc2ccccc2[nH]1
OC(=O)CSCC(=O)Nc1ccc(cc1)-c1nc2ccccc2[nH]1
OC(=O)COCC(=O)Nc1ccc(cc1)-c1nc2cc(F)ccc2[nH]1
OC(=O)COCC(=O)Nc1ccc(cc1)-c1nc2cc(Cl)ccc2[nH]1
OC(=O)CSCC(=O)Nc1ccc(cc1)-c1nc2cc(ccc2[nH]1)[N+]([O-])=O
COc1ccc2[nH]c(nc2c1)-c1ccc(NC(=O)CSCC(O)=O)cc1
OC(=O)COCC(=O)Nc1ccc(cc1)-c1nc2cccnc2[nH]1
CC(=O)Nc1ccc(OCC[n+]2ccc(CCS([O-])(=O)=O)cc2)cc1
Cc1cc2ncn(CC(O)COc3cccc(c3)C(O)=O)c2cc1C
OC(=O)CCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1
CCOc1cc(\C=C(/C#N)c2nc3ccc(C)cc3[nH]2)ccc1OCC(O)=O
Cc1sc2nc(SCC(=O)Nc3ccc(Cl)c(c3)C(O)=O)nc(O)c2c1C
CNc1cc(CCNC(=O)c2ccc3oc(O)nc3c2)nc(n1)-c1ccncc1
OC(=O)CCC(=O)Nc1ccc(cc1)-c1nc2cc(ccc2[nH]1)[N+]([O-])=O
OC(=O)CSCC(=O)Nc1ccc(cc1)-c1nc2cc(Cl)ccc2[nH]1
COc1ccc2[nH]c(nc2c1)-c1ccc(NC(=O)CC(O)=O)cc1
COc1ccc2[nH]c(nc2c1)-c1ccc(NC(=O)CCCCC(O)=O)cc1
OC(=O)CSCC(=O)Nc1ccc(cc1)-c1nc2cc(F)ccc2[nH]1
COc1ccc2[nH]c(nc2c1)-c1ccc(NC(=O)COCC(O)=O)cc1
CCc1cc(=O)nc(SCC(=O)Nc2cccc(c2)C(O)=O)[nH]1
OC(=O)CCCC(=O)Nc1ccc(cc1)-c1nc2ccccc2[nH]1
OC(=O)CCCCC(=O)Nc1ccc(cc1)-c1nc2ccccc2[nH]1
COC(=O)CCCC(=O)Nc1ccc(cc1)-c1nc2cc(F)ccc2[nH]1
OC(=O)CCCCC(=O)Nc1ccc(cc1)-c1nc2cc(Cl)ccc2[nH]1
COC(=O)CCCC(=O)Nc1ccc(cc1)-c1nc2cc(ccc2[nH]1)[N+]([O-])=O
OC(=O)CC(=O)Nc1ccc(cc1)-c1nc2cccnc2[nH]1
OC(=O)COCC(=O)Nc1ccc(cc1)-c1nc2cc(ccc2[nH]1)[N+]([O-])=O
Cc1sc2nc(SCC(=O)Nc3cccc(c3)C(O)=O)nc(O)c2c1C
FC(F)(F)c1cc(\C=C\c2ccc(\C=C\c3cc([nH]c(=O)n3)C(F)(F)F)cc2)nc(=O)[nH]1
OC(=O)CC(=O)Nc1ccc(cc1)-c1nc2cc(F)ccc2[nH]1
OC(=O)CCCCC(=O)Nc1ccc(cc1)-c1nc2cc(ccc2[nH]1)[N+]([O-])=O
CC(Cc1c[nH]c2ccccc12)NC(=O)CSS(O)(=O)=O
OC(=O)CCCCC(=O)Nc1ccc(cc1)-c1nc2cccnc2[nH]1
COC(=O)CCCC(=O)Nc1ccc(cc1)-c1nc2cccnc2[nH]1
OC(=O)CSCC(=O)Nc1ccc(cc1)-c1nc2cccnc2[nH]1
OC(=O)CC(=O)Nc1ccc(cc1)-c1nc2cc(Cl)ccc2[nH]1
[H][C@]12[C@H](C)O[C@H](C)CN1c1c(CC22C(=O)NC(=O)NC2=O)cc2c(noc2c1F)N1[C@@H](C)CSC1=O |r|
C[C@@H]1CN2[C@H]([C@H](C)O1)C1(Cc3cc4c(noc4c(F)c23)N2CCOC2=O)C(=O)NC(=O)NC1=O |r|
[H][C@]12[C@H](C)O[C@H](C)CN1c1c(CC22C(=O)NC(=O)NC2=O)cc2c(noc2c1F)N1C[C@@H](C)SC1=O |r|
[H][C@]12[C@H](C)O[C@H](C)CN1c1c(CC22C(=O)NC(=O)NC2=O)cc2c(noc2c1F)N1C[C@H](CC)SC1=O |r|
[H][C@]12[C@H](C)O[C@H](C)CN1c1c(CC22C(=O)NC(=O)NC2=O)cc2c(noc2c1F)N1C[C@H](COC)SC1=O |r|
[H][C@]12[C@H](C)O[C@H](C)CN1c1c(CC22C(=O)NC(=O)NC2=O)cc2c(noc2c1F)N1CC2(CCC2)OC1=O |r|
[H][C@]12[C@H](C)O[C@H](C)CN1c1c(CC22C(=O)NC(=O)NC2=O)cc2c(noc2c1F)N1CC2(CC2)OC1=O |r|
[H][C@]12[C@H](C)O[C@H](C)CN1c1c(CC22C(=O)NC(=O)NC2=O)cc2c(noc2c1F)N1C[C@H](C)SC1=O |r|
CC(C)c1ccc(cc1)-n1c(C)c(CNC2CCCCCC2)cc1-c1ccc(Cl)cc1
Cc1c(CNC2CCC(CC2)NC(N)=N)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 |(35.89,-12.49,;34.42,-12.01,;33.94,-10.55,;34.84,-9.3,;34.21,-7.9,;35.11,-6.65,;36.65,-6.82,;37.55,-5.58,;36.92,-4.17,;35.39,-4.01,;34.48,-5.26,;37.83,-2.92,;39.36,-3.08,;40.27,-1.84,;39.99,-4.49,;32.4,-10.56,;31.93,-12.02,;30.47,-12.5,;29.33,-11.47,;27.87,-11.95,;27.55,-13.46,;26.09,-13.94,;28.71,-14.49,;30.16,-14,;33.18,-12.92,;33.19,-14.46,;31.86,-15.23,;31.86,-16.77,;33.19,-17.54,;33.19,-19.08,;34.53,-16.77,;34.53,-15.22,)|
CC(C)c1ccc(cc1)-c1cc(CNC2CCCCC2)c(C)n1-c1ccc(Cl)cc1
Fc1ccc2ccc(=O)n3C[C@@H](NCCC[C@H]4CN(C(=O)O4)c4ccc5OCC(=O)Nc5n4)c1c23 |r|
OCCn1c2c(CCC34CCC(CC3)(CO4)NCc3ccc4OC(=O)CNc4n3)c(Cl)cnc2ccc1=O |(40.23,-23.61,;38.9,-24.39,;38.91,-25.93,;37.58,-26.7,;37.58,-28.25,;38.91,-29.02,;40.24,-28.25,;41.58,-29.02,;42.91,-28.25,;44.24,-29.02,;45.57,-28.25,;45.58,-26.71,;44.11,-26.87,;44.11,-28.04,;44.24,-25.94,;42.9,-26.71,;47.04,-26.23,;47.35,-24.72,;48.81,-24.23,;49.96,-25.26,;51.41,-24.77,;51.73,-23.26,;53.19,-22.78,;53.5,-21.26,;54.96,-20.78,;52.34,-20.24,;50.87,-20.73,;50.57,-22.24,;49.12,-22.73,;38.92,-30.56,;40.25,-31.33,;37.58,-31.33,;36.24,-30.56,;36.24,-29.02,;34.91,-28.25,;34.91,-26.71,;36.24,-25.94,;36.24,-24.4,)|
COc1ccc2c(c1)c(c(cn2)C#N)CCN3CCC(CC3)NCc4cc5c(cn4)OCS5
c1c2c(cnc1CNC3CCN(CC3)C[C@@H]4CN5C(=O)C=CC6=C5N4C(=O)C=N6)OCCC2
[H][C@@]12CCCN1C(=O)c1cc(OC)c(OCCCC(=O)Nc3cc(C(=O)Nc4ccc5sc(cc5c4)C(=O)N(C)C)n(C)c3)cc1N=C2 |r,c:51|
OC(=O)C(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)[nH]c2c1
c1cc2c(cc1NC(=O)C(=O)O)sc(n2)NC(=O)c3cc(c([nH]3)Br)Br
Cc1[nH]c(C(=O)Nc2ccc3nc(NC(=O)C(O)=O)sc3c2)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3ccc(NC(=O)C(O)=O)cc3s2)c(Cl)c1Cl
CC(=O)Nc1nc2ccc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)cc2s1
CC(=O)Nc1ccc2nc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1
Cc1[nH]c(C(=O)Nc2nc3ccc(NC(N)=O)cc3s2)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc3s2)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3ccc(NC(=O)CNC(=O)OC(C)(C)C)cc3s2)c(Cl)c1Cl
Cc1c(c(c([nH]1)C(=O)Nc2nc3ccc(cc3s2)NC(=O)CCN)Cl)Cl
Cc1[nH]c(C(=O)Nc2nc3ccc(NC(=O)CN)cc3s2)c(Cl)c1Cl
CCOC(=O)C1=C(OC(N)=C(C#N)C11C(=O)Nc2ccc(cc12)S(=O)(=O)N1CCCCC1)c1ccccc1 |t:5,9|
CCOC(=O)C1=C(N)OC(=C(C(=O)OCC)C11C(=O)Nc2ccc(cc12)S(=O)(=O)N1CCCCC1)c1ccccc1 |c:5,t:9|
CC(=O)C1=C(C)OC(N)=C(C#N)C11C(=O)Nc2ccc(cc12)S(=O)(=O)N1CCOCC1 |c:3,t:8|
CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C11C(=O)Nc2ccc(cc12)S(=O)(=O)N1CCOCC1 |c:5,t:10|
CC(=O)C1=C(OC(N)=C(C#N)C11C(=O)Nc2ccc(cc12)S(=O)(=O)N1CCOCC1)c1ccccc1 |t:3,7|
CC(=O)C1=C(OC(N)=C(C#N)C11C(=O)Nc2ccc(cc12)S(=O)(=O)N1CCCCC1)c1ccccc1 |t:3,7|
CCOC(=O)C1=C(N)OC(=C(C(C)=O)C11C(=O)Nc2ccc(cc12)S(=O)(=O)N1CCOCC1)c1ccccc1 |c:5,t:9|
O=[#6]1-[#7]-c2ccc(cc2\[#6]-1=[#6](/C#N)C#N)S(=O)(=O)[#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1
CCOC(=O)C(\C#N)=C1/C(=O)Nc2ccc(cc12)S(=O)(=O)N1CCOCC1
[H][C@]1(CCN(C1)c1c(F)cc2c3oc(C)nc3c(=O)n(C3CC3)c2c1Cl)[C@H](C)N |r|
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NC(=O)c3ccc4OCCOc4c3)c2c1 |r,wU:12.11,wD:15.18,(30.72,-2.75,;30.73,-4.28,;32.06,-5.05,;32.06,-6.6,;33.39,-7.37,;34.72,-6.59,;36.06,-7.37,;37.39,-6.59,;37.39,-5.04,;36.05,-4.28,;36.05,-2.74,;37.38,-1.96,;38.72,-2.73,;40.04,-1.94,;41.38,-2.72,;41.38,-4.26,;40.05,-5.03,;38.71,-4.27,;42.71,-5.03,;44.05,-4.26,;44.05,-2.72,;45.38,-5.03,;45.38,-6.57,;46.71,-7.33,;48.04,-6.57,;49.39,-7.34,;50.73,-6.56,;50.73,-5,;49.37,-4.22,;48.04,-5.01,;46.7,-4.25,;34.72,-5.05,;33.39,-4.28,)|
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NC(=O)c3ccc(Cl)c(Cl)c3)c2c1 |r,wU:12.11,wD:15.18,(59.42,-2.46,;59.43,-4,;60.76,-4.76,;60.77,-6.31,;62.09,-7.08,;63.42,-6.31,;64.76,-7.08,;66.1,-6.31,;66.09,-4.76,;64.75,-4,;64.75,-2.45,;66.08,-1.67,;67.42,-2.44,;68.74,-1.66,;70.08,-2.43,;70.09,-3.98,;68.75,-4.74,;67.42,-3.98,;71.41,-4.74,;72.75,-3.98,;72.75,-2.43,;74.09,-4.74,;74.08,-6.28,;75.42,-7.05,;76.75,-6.27,;78.08,-7.03,;76.74,-4.73,;78.06,-3.95,;75.4,-3.97,;63.43,-4.77,;62.09,-4,)|
COc1ccc(cc1)C(=O)N[C@H]1CO[C@H](CCc2ccnc3ccc(OC)cc23)OC1 |r,wU:14.15,wD:11.11,(22.79,-21.93,;21.47,-22.71,;20.14,-21.95,;18.8,-22.72,;17.47,-21.95,;17.47,-20.41,;18.79,-19.64,;20.13,-20.4,;16.14,-19.65,;16.14,-18.11,;14.8,-20.42,;13.47,-19.65,;13.47,-18.11,;12.13,-17.33,;10.81,-18.12,;9.47,-17.35,;8.14,-18.13,;8.14,-19.67,;9.48,-20.43,;9.49,-21.98,;8.15,-22.76,;6.81,-21.98,;5.48,-22.75,;4.16,-21.98,;4.15,-20.44,;2.82,-19.67,;2.81,-18.14,;5.48,-19.67,;6.81,-20.44,;10.81,-19.66,;12.14,-20.42,)|
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NC(=O)c3ccc(Cl)cc3)c2c1 |r,wU:12.11,wD:15.18,(32.09,-17.98,;32.09,-19.52,;33.43,-20.28,;33.43,-21.83,;34.75,-22.6,;36.08,-21.83,;37.42,-22.6,;38.76,-21.83,;38.75,-20.28,;37.42,-19.52,;37.41,-17.97,;38.74,-17.19,;40.08,-17.96,;41.41,-17.18,;42.75,-17.95,;42.75,-19.5,;41.41,-20.26,;40.08,-19.5,;44.08,-20.26,;45.41,-19.5,;45.41,-17.95,;46.75,-20.26,;46.74,-21.8,;48.08,-22.57,;49.41,-21.79,;50.74,-22.55,;49.4,-20.25,;48.07,-19.49,;36.09,-20.29,;34.76,-19.52,)|
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NC(=O)c3ccc(C)cc3)c2c1 |r,wU:12.11,wD:15.18,(60.24,-17.22,;60.24,-18.75,;61.58,-19.52,;61.58,-21.06,;62.91,-21.83,;64.23,-21.06,;65.57,-21.84,;66.91,-21.06,;66.91,-19.51,;65.57,-18.75,;65.56,-17.21,;66.89,-16.43,;68.23,-17.2,;69.56,-16.41,;70.9,-17.19,;70.9,-18.73,;69.56,-19.5,;68.23,-18.74,;72.23,-19.5,;73.56,-18.73,;73.56,-17.19,;74.9,-19.49,;74.9,-21.03,;76.23,-21.8,;77.56,-21.03,;78.89,-21.79,;77.55,-19.48,;76.22,-18.72,;64.24,-19.52,;62.91,-18.75,)|
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NC(=O)c3ccc(cc3)C(F)(F)F)c2c1 |r,wU:12.11,wD:15.18,(2.7,-32.4,;2.7,-33.94,;4.04,-34.7,;4.04,-36.25,;5.37,-37.02,;6.69,-36.25,;8.03,-37.02,;9.37,-36.25,;9.36,-34.7,;8.03,-33.94,;8.02,-32.39,;9.35,-31.61,;10.69,-32.38,;12.02,-31.6,;13.36,-32.37,;13.36,-33.92,;12.02,-34.68,;10.69,-33.92,;14.69,-34.68,;16.02,-33.92,;16.02,-32.38,;17.36,-34.68,;17.35,-36.22,;18.69,-36.99,;20.02,-36.21,;20.01,-34.67,;18.68,-33.91,;21.35,-36.97,;21.36,-38.51,;22.68,-36.2,;22.68,-37.74,;6.7,-34.71,;5.37,-33.94,)|
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NC(=O)c3ccc(OC(F)(F)F)cc3)c2c1 |r,wU:12.11,wD:15.18,(31.65,-33.24,;31.65,-34.77,;32.99,-35.54,;32.99,-37.09,;34.31,-37.86,;35.64,-37.09,;36.98,-37.86,;38.32,-37.08,;38.31,-35.53,;36.98,-34.77,;36.97,-33.23,;38.3,-32.45,;39.64,-33.22,;40.97,-32.43,;42.31,-33.21,;42.31,-34.75,;40.97,-35.52,;39.64,-34.76,;43.64,-35.52,;44.97,-34.75,;44.97,-33.21,;46.31,-35.52,;46.3,-37.06,;47.64,-37.83,;48.97,-37.05,;50.3,-37.81,;51.63,-37.04,;52.96,-37.8,;51.62,-35.51,;52.95,-36.26,;48.96,-35.5,;47.63,-34.74,;35.65,-35.54,;34.32,-34.78,)|
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NC(=O)c3ccc(cc3)C(C)(C)C)c2c1 |r,wU:12.11,wD:15.18,(60.63,-32.46,;60.64,-34,;61.97,-34.76,;61.98,-36.31,;63.3,-37.08,;64.63,-36.31,;65.97,-37.09,;67.31,-36.31,;67.3,-34.76,;65.97,-34,;65.96,-32.45,;67.29,-31.67,;68.63,-32.44,;69.96,-31.66,;71.3,-32.43,;71.3,-33.98,;69.96,-34.74,;68.63,-33.98,;72.63,-34.74,;73.96,-33.98,;73.96,-32.43,;75.3,-34.74,;75.3,-36.28,;76.63,-37.05,;77.97,-36.27,;77.96,-34.73,;76.62,-33.97,;79.3,-37.04,;79.31,-38.57,;80.63,-36.26,;80.62,-37.8,;64.64,-34.77,;63.3,-34,)|
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NC(=O)c3cccc(Cl)c3)c2c1 |r,wU:12.11,wD:15.18,(61.12,-49.14,;61.13,-50.68,;62.46,-51.44,;62.47,-52.99,;63.79,-53.76,;65.12,-52.99,;66.46,-53.76,;67.8,-52.99,;67.79,-51.44,;66.45,-50.68,;66.45,-49.13,;67.78,-48.35,;69.12,-49.12,;70.44,-48.34,;71.78,-49.11,;71.79,-50.66,;70.45,-51.42,;69.12,-50.66,;73.11,-51.42,;74.45,-50.66,;74.45,-49.11,;75.78,-51.42,;75.78,-52.96,;77.12,-53.73,;78.45,-52.95,;78.44,-51.41,;79.76,-50.63,;77.1,-50.65,;65.13,-51.45,;63.79,-50.68,)|
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NC(=O)c3ccc4OCC(=O)Nc4n3)c2c1 |r,wU:12.11,wD:15.18,(61.61,-32.73,;61.62,-34.26,;62.95,-35.03,;62.95,-36.57,;64.28,-37.34,;65.61,-36.57,;66.95,-37.35,;68.28,-36.57,;68.28,-35.02,;66.94,-34.26,;66.94,-32.72,;68.27,-31.94,;69.61,-32.71,;70.93,-31.92,;72.27,-32.7,;72.27,-34.24,;70.94,-35.01,;69.6,-34.25,;73.6,-35.01,;74.94,-34.24,;74.94,-32.7,;76.27,-35,;76.27,-36.54,;77.6,-37.31,;78.93,-36.54,;80.27,-37.3,;81.61,-36.53,;81.6,-34.98,;82.93,-34.21,;80.26,-34.2,;78.93,-34.99,;77.59,-34.23,;65.61,-35.03,;64.28,-34.26,)|
COc1ccc2c(c1)c(ccn2)CCC3OCC(CO3)NC(=O)c4ccc5c(c4)NC(=O)CO5
COc1ccc2nccc(CC[C@H]3OC[C@@H](CO3)NC(=O)c3ccc4SCC(=O)Nc4n3)c2c1 |r,wU:12.11,wD:15.18,(32.16,-49.84,;32.16,-51.37,;33.5,-52.14,;33.5,-53.68,;34.82,-54.45,;36.15,-53.68,;37.49,-54.46,;38.83,-53.68,;38.82,-52.13,;37.49,-51.37,;37.48,-49.83,;38.81,-49.05,;40.15,-49.82,;41.47,-49.03,;42.81,-49.81,;42.82,-51.35,;41.48,-52.12,;40.15,-51.35,;44.15,-52.12,;45.48,-51.35,;45.48,-49.81,;46.82,-52.11,;46.81,-53.65,;48.15,-54.42,;49.48,-53.65,;50.81,-54.41,;52.15,-53.63,;52.15,-52.09,;53.47,-51.32,;50.8,-51.31,;49.47,-52.1,;48.14,-51.34,;36.16,-52.14,;34.83,-51.37,)|
COc1ccc2c(c1)c(ccn2)CCC3OCC(CO3)NC(=O)c4ccc5c(c4)NC(=O)CS5
OC(=O)c1ccc2nc(NC(=O)c3cc(Cl)c(Cl)[nH]3)sc2c1
OC(=O)c1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
Cc1[nH]c(C(=O)Nc2nc3ccc(cc3s2)C(O)=O)c(Cl)c1Br
Cc1[nH]c(C(=O)Nc2nc3cc(ccc3s2)C(O)=O)c(Cl)c1Cl
COc1ccc2nc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1
Cc1[nH]c(C(=O)Nc2nc3ccc(cc3s2)C#N)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3ccc(cc3s2)-c2nnn[nH]2)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3ccc(cc3s2)C(N)=O)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3ccc(cc3s2)C(=O)NCC#N)c(Cl)c1Cl
ONC(=O)c1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
Cc1[nH]c(C(=O)Nc2nc3ccc(cc3s2)C(=O)NO)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3ccc(cc3s2)C(=O)NCCC(O)=O)c(Cl)c1Cl
CCN(C(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc2ccc(cc2s1)C(O)=O
Cc1[nH]c(C(=O)N(C2CC2)c2nc3ccc(cc3s2)C(O)=O)c(Cl)c1Cl
CC(C)N(C(=O)c1[nH]c(C)c(Cl)c1Cl)c1nc2ccc(cc2s1)C(O)=O
Cc1c(c(c([nH]1)C(=O)Nc2nc3cc(c(cc3s2)C(=O)O)O)Cl)Cl
OC(=O)c1cc(O)c2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1
Cc1[nH]c(C(=O)Nc2nc3c(O)cc(cc3s2)C(O)=O)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3c(F)cc(cc3s2)C(O)=O)c(Cl)c1Cl
COc1cc(cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12)C(O)=O
Cc1[nH]c(C(=O)Nc2nc3ccc(cc3s2)C(O)=O)c(Cl)c1Cl
Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCc4ccccc4)Cl)Cl
Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCCN4CCOCC4)Cl)Cl
Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCc4cccc(c4)C(=O)O)Cl)Cl
Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccc(cc4)C(O)=O)cc(cc3s2)C(O)=O)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3c(OCc4cccs4)cc(cc3s2)C(O)=O)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccsc4)cc(cc3s2)C(O)=O)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3c(OCc4cccc(F)c4)cc(cc3s2)C(O)=O)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3c(OCCN)cc(cc3s2)C(O)=O)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3c(OCCN4CCOCC4)cc(cc3s2)C(=O)NCC#N)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(cc3s2)C(=O)NCC#N)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(cc3s2)C#N)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(cc3s2)-c2nnn[nH]2)c(Cl)c1Cl
Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(cc3s2)C(N)=O)c(Cl)c1Cl
COc1ccc2c(n1)c(ccn2)CCN3CCC(CC3)NCc4ccc(cc4)Cl
COc1ccc2nccc(CCN3CCC(CC3)NCc3ccc(Br)cc3)c2n1
COc1ccc2nccc(CCN3CCC(CC3)NCc3ccc(I)cc3)c2n1
COc1ccc2nccc(CCN3CCC(CC3)NCc3ccc(Cl)c(F)c3)c2n1
COc1ccc2nccc(CCN3CCC(CC3)NCc3ccc(Br)c(F)c3)c2n1
COc1ccc2nccc(CCN3CCC(CC3)NCc3ccc(I)c(F)c3)c2n1
COc1ccc2nccc(CCN3CCC(CC3)NCc3cc(F)c(Cl)c(F)c3)c2n1
COc1ccc2nccc(CCN3CCC(CC3)NCc3cc(F)c(Br)c(F)c3)c2n1
COc1ccc2nccc(CCN3CCC(CC3)NCc3cc(F)c(Br)cc3F)c2n1
COc1ccc2nccc(CCN3CCC(CC3)NCc3ccc(Br)c(F)c3F)c2n1
COc1ccc2nccc(CCN3CCC(CC3)NCc3ccc(I)c(F)c3F)c2n1
COc1ccc2nccc(CCN3CCC(CC3)NCc3ccc(Cl)nc3)c2n1
COc1ccc2nccc(CCN3CCC(CC3)NCc3ccc(Cl)cn3)c2n1
COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@@H](CO3)NCc3ccc4OCCOc4c3)c2c1 |r,wU:14.13,wD:17.20,(37.79,-32.58,;37.79,-34.12,;39.12,-34.89,;39.12,-36.43,;40.45,-37.21,;41.78,-36.43,;43.12,-37.19,;44.45,-36.42,;44.45,-34.87,;45.77,-34.09,;43.11,-34.11,;43.11,-32.57,;41.76,-31.81,;44.42,-31.79,;44.42,-30.25,;43.09,-29.5,;43.09,-27.95,;44.42,-27.18,;45.76,-27.95,;45.76,-29.48,;44.42,-25.64,;45.75,-24.87,;47.09,-25.63,;47.09,-27.17,;48.42,-27.94,;49.74,-27.17,;51.08,-27.94,;52.42,-27.16,;52.42,-25.61,;51.08,-24.84,;49.74,-25.62,;48.41,-24.86,;41.78,-34.88,;40.45,-34.12,)|
COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@@H](CO3)NCc3cc4OCCOc4cn3)c2c1 |r,wU:14.13,wD:17.20,(57.79,-33.63,;57.79,-35.17,;59.13,-35.94,;59.13,-37.49,;60.46,-38.26,;61.79,-37.48,;63.13,-38.25,;64.45,-37.47,;64.45,-35.92,;65.78,-35.14,;63.12,-35.16,;63.12,-33.62,;61.77,-32.86,;64.43,-32.85,;64.43,-31.31,;63.1,-30.55,;63.1,-29.01,;64.43,-28.23,;65.77,-29,;65.77,-30.53,;64.43,-26.69,;65.76,-25.92,;67.09,-26.69,;68.42,-25.91,;69.75,-26.67,;71.09,-25.89,;72.43,-26.67,;72.43,-28.22,;71.09,-28.99,;69.75,-28.22,;68.42,-28.99,;67.09,-28.22,;61.79,-35.94,;60.46,-35.17,)|
COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@@H](CO3)NCc3cc4SCCOc4nn3)c2c1 |r,wU:14.13,wD:17.20,(3.78,-54.52,;3.78,-56.06,;5.12,-56.83,;5.12,-58.37,;6.45,-59.14,;7.78,-58.36,;9.12,-59.13,;10.44,-58.36,;10.44,-56.81,;11.77,-56.03,;9.11,-56.05,;9.11,-54.51,;7.76,-53.74,;10.42,-53.73,;10.42,-52.19,;9.08,-51.43,;9.08,-49.89,;10.42,-49.11,;11.76,-49.88,;11.76,-51.42,;10.42,-47.57,;11.75,-46.8,;13.08,-47.57,;14.41,-46.79,;15.74,-47.55,;17.07,-46.77,;18.42,-47.55,;18.42,-49.1,;17.08,-49.87,;15.74,-49.1,;14.41,-49.87,;13.08,-49.1,;7.78,-56.82,;6.44,-56.06,)|
COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@@H](CO3)NCc3ccc4OCC(=O)Nc4n3)c2c1 |r,wU:14.13,wD:17.20,(20.36,-55.56,;20.36,-57.1,;21.69,-57.87,;21.69,-59.42,;23.02,-60.19,;24.35,-59.41,;25.69,-60.18,;27.02,-59.4,;27.02,-57.85,;28.34,-57.08,;25.68,-57.09,;25.68,-55.55,;24.33,-54.79,;26.99,-54.78,;26.99,-53.24,;25.66,-52.48,;25.66,-50.94,;26.99,-50.16,;28.33,-50.93,;28.33,-52.47,;26.99,-48.62,;28.32,-47.85,;29.66,-48.62,;29.66,-50.15,;30.99,-50.92,;32.31,-50.15,;33.65,-50.92,;34.99,-50.15,;34.99,-48.6,;36.33,-47.83,;33.65,-47.82,;32.31,-48.6,;30.98,-47.84,;24.35,-57.87,;23.02,-57.1,)|
COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2c1 |r,wU:14.13,wD:17.20,(39.2,-55.22,;39.2,-56.76,;40.53,-57.53,;40.53,-59.08,;41.86,-59.85,;43.19,-59.07,;44.53,-59.84,;45.86,-59.06,;45.86,-57.51,;47.18,-56.74,;44.52,-56.75,;44.52,-55.21,;43.17,-54.45,;45.83,-54.44,;45.83,-52.9,;44.5,-52.14,;44.5,-50.6,;45.83,-49.82,;47.17,-50.59,;47.17,-52.13,;45.83,-48.28,;47.16,-47.51,;48.5,-48.28,;48.5,-49.81,;49.83,-50.58,;51.15,-49.81,;52.49,-50.58,;53.83,-49.81,;53.83,-48.26,;55.17,-47.49,;52.49,-47.48,;51.15,-48.26,;49.82,-47.5,;43.19,-57.53,;41.86,-56.76,)|
COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@@H](CO3)NCc3ccc(Cl)c(Cl)c3)c2c1 |r,wU:14.13,wD:17.20,(59.06,-54.96,;59.06,-56.5,;60.39,-57.27,;60.39,-58.81,;61.72,-59.58,;63.06,-58.8,;64.39,-59.57,;65.72,-58.8,;65.72,-57.25,;67.05,-56.47,;64.38,-56.49,;64.38,-54.95,;63.04,-54.18,;65.7,-54.17,;65.7,-52.63,;64.36,-51.88,;64.36,-50.33,;65.7,-49.55,;67.04,-50.33,;67.04,-51.86,;65.7,-48.01,;67.03,-47.24,;68.36,-48.01,;68.36,-49.54,;69.7,-50.31,;71.02,-49.54,;72.36,-50.31,;71.02,-47.99,;72.35,-47.22,;69.69,-47.23,;63.06,-57.26,;61.72,-56.5,)|
COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@@H](CO3)NCc3ccc(C)cc3)c2c1 |r,wU:14.13,wD:17.20,(4.55,-10.22,;4.55,-11.76,;5.89,-12.53,;5.89,-14.08,;7.22,-14.85,;8.55,-14.07,;9.89,-14.84,;11.21,-14.06,;11.21,-12.51,;12.54,-11.73,;9.88,-11.75,;9.88,-10.21,;8.53,-9.45,;11.19,-9.43,;11.19,-7.89,;9.85,-7.14,;9.85,-5.59,;11.19,-4.82,;12.53,-5.59,;12.53,-7.12,;11.19,-3.28,;12.52,-2.51,;13.85,-3.27,;13.85,-4.81,;15.18,-5.58,;16.51,-4.81,;17.85,-5.57,;16.51,-3.26,;15.18,-2.5,;8.55,-12.52,;7.21,-11.76,)|
COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@@H](CO3)NCc3ccc4OCCOc4c3)c2n1 |r,wU:14.13,wD:17.20,(21.94,-10.58,;21.94,-12.12,;23.28,-12.89,;23.28,-14.43,;24.61,-15.2,;25.94,-14.42,;27.28,-15.19,;28.6,-14.42,;28.6,-12.87,;29.93,-12.09,;27.27,-12.11,;27.27,-10.57,;25.92,-9.81,;28.58,-9.79,;28.58,-8.25,;27.25,-7.5,;27.25,-5.95,;28.58,-5.18,;29.92,-5.95,;29.92,-7.48,;28.58,-3.64,;29.91,-2.86,;31.24,-3.63,;31.24,-5.17,;32.58,-5.93,;33.9,-5.16,;35.24,-5.93,;36.58,-5.15,;36.58,-3.6,;35.23,-2.83,;33.9,-3.62,;32.57,-2.85,;25.94,-12.88,;24.61,-12.12,)|
COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@@H](CO3)NCc3cc4OCCOc4cn3)c2n1 |r,wU:14.13,wD:17.20,(36.93,-10.75,;36.93,-12.29,;38.26,-13.06,;38.26,-14.6,;39.6,-15.37,;40.93,-14.6,;42.27,-15.36,;43.59,-14.59,;43.59,-13.04,;44.92,-12.26,;42.25,-12.28,;42.25,-10.74,;40.91,-9.98,;43.57,-9.96,;43.57,-8.42,;42.23,-7.67,;42.23,-6.12,;43.57,-5.35,;44.9,-6.12,;44.9,-7.65,;43.57,-3.81,;44.9,-3.04,;46.23,-3.8,;47.55,-3.02,;48.88,-3.79,;50.21,-3,;51.57,-3.77,;51.57,-5.32,;50.23,-6.1,;48.88,-5.34,;47.56,-6.11,;46.23,-5.34,;40.93,-13.05,;39.59,-12.29,)|
COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@@H](CO3)NCc3cc4SCCOc4nn3)c2n1 |r,wU:14.13,wD:17.20,(55.94,-10.75,;55.94,-12.29,;57.27,-13.06,;57.27,-14.6,;58.6,-15.37,;59.94,-14.6,;61.27,-15.36,;62.6,-14.59,;62.6,-13.04,;63.93,-12.26,;61.26,-12.28,;61.26,-10.74,;59.92,-9.98,;62.58,-9.96,;62.58,-8.42,;61.24,-7.67,;61.24,-6.12,;62.57,-5.35,;63.91,-6.12,;63.91,-7.65,;62.57,-3.81,;63.9,-3.03,;65.24,-3.8,;66.56,-3.02,;67.89,-3.79,;69.22,-3,;70.57,-3.77,;70.57,-5.32,;69.24,-6.1,;67.89,-5.34,;66.57,-6.11,;65.24,-5.34,;59.94,-13.05,;58.6,-12.29,)|
COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@@H](CO3)NCc3ccc4SCC(=O)Nc4n3)c2n1 |r,wU:14.13,wD:17.20,(3.28,-30.86,;3.28,-32.4,;4.61,-33.17,;4.61,-34.72,;5.94,-35.49,;7.27,-34.71,;8.61,-35.48,;9.94,-34.7,;9.94,-33.15,;11.27,-32.37,;8.6,-32.39,;8.6,-30.85,;7.25,-30.09,;9.91,-30.07,;9.91,-28.54,;8.58,-27.78,;8.58,-26.23,;9.91,-25.46,;11.25,-26.23,;11.25,-27.76,;9.91,-23.92,;11.24,-23.15,;12.58,-23.92,;12.58,-25.45,;13.91,-26.22,;15.23,-25.45,;16.57,-26.21,;17.9,-25.44,;17.9,-23.89,;19.23,-23.11,;16.56,-23.12,;15.23,-23.9,;13.9,-23.14,;7.27,-33.17,;5.94,-32.4,)|
COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@@H](CO3)NCc3ccc(Cl)c(Cl)c3)c2n1 |r,wU:14.13,wD:17.20,(20.71,-30.05,;20.71,-31.59,;22.04,-32.36,;22.04,-33.9,;23.37,-34.67,;24.7,-33.89,;26.04,-34.66,;27.37,-33.88,;27.37,-32.34,;28.69,-31.56,;26.03,-31.58,;26.03,-30.04,;24.68,-29.27,;27.34,-29.26,;27.34,-27.72,;26.01,-26.96,;26.01,-25.42,;27.34,-24.64,;28.68,-25.41,;28.68,-26.95,;27.34,-23.1,;28.67,-22.33,;30.01,-23.1,;30.01,-24.63,;31.34,-25.4,;32.66,-24.63,;34,-25.4,;32.66,-23.08,;33.99,-22.31,;31.33,-22.32,;24.7,-32.35,;23.37,-31.58,)|
COc1ccc2ncc(=O)n(CC(O)[C@H]3OC[C@@H](CO3)NCc3ccc4OCCOc4c3)c2c1 |r,wU:14.13,wD:17.20,(36.35,-29.99,;36.35,-31.53,;37.68,-32.3,;37.68,-33.85,;39.01,-34.62,;40.34,-33.84,;41.68,-34.6,;43.01,-33.83,;43.01,-32.28,;44.34,-31.5,;41.67,-31.52,;41.67,-29.98,;42.98,-29.2,;44.33,-29.97,;42.98,-27.66,;41.65,-26.91,;41.65,-25.36,;42.98,-24.59,;44.32,-25.36,;44.32,-26.89,;42.98,-23.05,;44.31,-22.28,;45.65,-23.04,;45.65,-24.58,;46.98,-25.35,;48.3,-24.58,;49.64,-25.34,;50.98,-24.56,;50.98,-23.02,;49.63,-22.25,;48.3,-23.03,;46.97,-22.27,;40.34,-32.29,;39.01,-31.53,)|
COc1ccc2ncc(=O)n(CC(O)[C@H]3OC[C@@H](CO3)NCc3cc4OCCOc4cn3)c2n1 |r,wU:14.13,wD:17.20,(54.83,-29.87,;54.83,-31.4,;56.16,-32.17,;56.16,-33.72,;57.5,-34.49,;58.83,-33.71,;60.17,-34.48,;61.49,-33.7,;61.49,-32.15,;62.82,-31.38,;60.15,-31.39,;60.15,-29.85,;61.47,-29.08,;62.82,-29.85,;61.47,-27.54,;60.13,-26.78,;60.13,-25.24,;61.47,-24.46,;62.8,-25.23,;62.8,-26.77,;61.47,-22.92,;62.8,-22.15,;64.13,-22.92,;65.45,-22.14,;66.78,-22.9,;68.11,-22.12,;69.47,-22.89,;69.47,-24.44,;68.13,-25.21,;66.78,-24.45,;65.46,-25.22,;64.13,-24.45,;58.83,-32.17,;57.49,-31.4,)|
[H][C@@]1(OC[C@@H](CO1)NCc1ccc2OCCOc2c1)[C@@H](O)Cc1c(F)cnc2ccc(OC)cc12 |r,wU:19.22,wD:4.7,1.0,(28,-49.92,;26.68,-49.16,;25.33,-48.41,;25.33,-46.86,;26.67,-46.09,;28.01,-46.86,;28.01,-48.39,;26.67,-44.55,;28,-43.78,;29.33,-44.54,;29.33,-46.08,;30.66,-46.85,;31.99,-46.07,;33.32,-46.84,;34.66,-46.07,;34.66,-44.53,;33.32,-43.75,;31.99,-44.53,;30.66,-43.77,;26.68,-50.7,;28.02,-51.46,;25.36,-51.48,;25.36,-53.02,;26.7,-53.78,;28.03,-53,;26.7,-55.33,;25.37,-56.1,;24.04,-55.33,;22.71,-56.11,;21.37,-55.34,;21.37,-53.8,;20.04,-53.03,;20.04,-51.49,;22.7,-53.03,;24.04,-53.79,)|
[H][C@@]1(OC[C@@H](CO1)NCc1cc2OCCOc2cn1)[C@@H](O)Cc1c(F)cnc2ccc(OC)cc12 |r,wU:19.22,wD:4.7,1.0,(48.24,-49.87,;46.91,-49.11,;45.57,-48.36,;45.57,-46.81,;46.9,-46.04,;48.24,-46.81,;48.24,-48.34,;46.9,-44.5,;48.23,-43.73,;49.57,-44.49,;50.89,-43.72,;52.23,-44.48,;53.55,-43.7,;54.89,-44.48,;54.89,-46.02,;53.56,-46.79,;52.23,-46.02,;50.9,-46.8,;49.57,-46.03,;46.91,-50.65,;48.26,-51.41,;45.6,-51.43,;45.6,-52.97,;46.94,-53.73,;48.27,-52.95,;46.94,-55.28,;45.61,-56.05,;44.27,-55.28,;42.94,-56.06,;41.61,-55.29,;41.61,-53.75,;40.28,-52.98,;40.28,-51.44,;42.94,-52.98,;44.27,-53.74,)|
[H][C@@]1(OC[C@@H](CO1)NCc1cc2SCCOc2nn1)[C@@H](O)Cc1c(F)cnc2ccc(OC)cc12 |r,wU:19.22,wD:4.7,1.0,(66.96,-49.85,;65.63,-49.09,;64.29,-48.34,;64.29,-46.8,;65.62,-46.02,;66.96,-46.79,;66.96,-48.32,;65.62,-44.48,;66.95,-43.71,;68.29,-44.48,;69.61,-43.7,;70.95,-44.46,;72.27,-43.69,;73.61,-44.46,;73.61,-46,;72.28,-46.77,;70.95,-46,;69.62,-46.78,;68.29,-46.01,;65.63,-50.63,;66.98,-51.39,;64.32,-51.41,;64.32,-52.95,;65.66,-53.71,;66.98,-52.93,;65.66,-55.26,;64.33,-56.03,;62.99,-55.26,;61.66,-56.04,;60.33,-55.27,;60.33,-53.73,;59,-52.96,;59,-51.42,;61.66,-52.96,;62.99,-53.72,)|
[H][C@@]1(OC[C@@H](CO1)NCc1cc2OCCOc2nn1)[C@@H](O)Cc1c(F)cnc2ccc(OC)cc12 |r,wU:19.22,wD:4.7,1.0,(9.96,-11.69,;8.64,-10.93,;7.3,-10.18,;7.3,-8.63,;8.63,-7.86,;9.97,-8.63,;9.97,-10.16,;8.63,-6.32,;9.96,-5.54,;11.29,-6.31,;12.62,-5.54,;13.95,-6.3,;15.28,-5.52,;16.62,-6.29,;16.62,-7.84,;15.28,-8.6,;13.95,-7.84,;12.62,-8.62,;11.29,-7.85,;8.64,-12.47,;9.98,-13.23,;7.32,-13.24,;7.32,-14.78,;8.66,-15.54,;9.99,-14.77,;8.66,-17.09,;7.33,-17.87,;6,-17.1,;4.67,-17.88,;3.33,-17.11,;3.33,-15.56,;2,-14.79,;2,-13.25,;4.66,-14.79,;6,-15.56,)|
[H][C@@]1(OC[C@@H](CO1)NCc1ccc2OCC(=O)Nc2n1)[C@@H](O)Cc1c(F)cnc2ccc(OC)cc12 |r,wU:20.23,wD:4.7,1.0,(27.63,-11.49,;26.31,-10.72,;24.97,-9.97,;24.97,-8.43,;26.3,-7.65,;27.64,-8.42,;27.64,-9.96,;26.3,-6.11,;27.63,-5.34,;28.96,-6.11,;28.96,-7.65,;30.29,-8.42,;31.62,-7.64,;32.95,-8.4,;34.29,-7.63,;34.29,-6.09,;35.62,-5.32,;32.95,-5.32,;31.62,-6.1,;30.29,-5.33,;26.31,-12.26,;27.65,-13.03,;25,-13.04,;25,-14.58,;26.33,-15.34,;27.66,-14.56,;26.33,-16.89,;25.01,-17.66,;23.67,-16.9,;22.34,-17.68,;21.01,-16.91,;21.01,-15.36,;19.67,-14.59,;19.67,-13.05,;22.33,-14.59,;23.67,-15.35,)|
[H][C@@]1(OC[C@@H](CO1)NCc1ccc(Cl)c(Cl)c1)[C@@H](O)Cc1c(F)cnc2ccc(OC)cc12 |r,wU:17.19,wD:4.7,1.0,(46.92,-12.03,;45.6,-11.27,;44.25,-10.52,;44.25,-8.97,;45.59,-8.2,;46.93,-8.97,;46.93,-10.5,;45.59,-6.65,;46.92,-5.88,;48.25,-6.65,;48.25,-8.19,;49.59,-8.96,;50.91,-8.18,;52.25,-8.94,;50.91,-6.64,;52.25,-5.86,;49.58,-5.88,;45.6,-12.81,;46.94,-13.57,;44.28,-13.59,;44.28,-15.13,;45.62,-15.89,;46.95,-15.11,;45.62,-17.44,;44.29,-18.21,;42.96,-17.45,;41.62,-18.22,;40.29,-17.45,;40.29,-15.91,;38.96,-15.14,;38.96,-13.6,;41.62,-15.14,;42.96,-15.9,)|
[H][C@@]1(OC[C@@H](CO1)NCc1ccc(C)cc1)[C@@H](O)Cc1c(F)cnc2ccc(OC)cc12 |r,wU:16.18,wD:4.7,1.0,(66.94,-11.75,;65.61,-10.99,;64.27,-10.24,;64.27,-8.69,;65.6,-7.92,;66.94,-8.69,;66.94,-10.22,;65.6,-6.38,;66.93,-5.61,;68.27,-6.37,;68.27,-7.91,;69.6,-8.68,;70.93,-7.9,;72.26,-8.67,;70.93,-6.36,;69.59,-5.6,;65.61,-12.53,;66.96,-13.29,;64.3,-13.31,;64.3,-14.85,;65.63,-15.61,;66.96,-14.83,;65.63,-17.16,;64.31,-17.93,;62.97,-17.16,;61.64,-17.94,;60.31,-17.17,;60.31,-15.63,;58.97,-14.86,;58.97,-13.32,;61.64,-14.86,;62.97,-15.62,)|
[H][C@@]1(OC[C@@H](CO1)NCc1cc2OCCOc2cn1)[C@@H](O)Cc1c(F)ccc2ccc(OC)nc12 |r,wU:19.22,wD:4.7,1.0,(11.25,-30.96,;9.92,-30.19,;8.58,-29.44,;8.58,-27.9,;9.91,-27.12,;11.25,-27.89,;11.25,-29.43,;9.91,-25.58,;11.24,-24.81,;12.58,-25.58,;13.9,-24.8,;15.23,-25.56,;16.56,-24.79,;17.9,-25.56,;17.9,-27.1,;16.57,-27.87,;15.23,-27.11,;13.91,-27.88,;12.58,-27.12,;9.92,-31.73,;11.27,-32.5,;8.61,-32.51,;8.61,-34.05,;9.94,-34.81,;11.27,-34.03,;9.94,-36.36,;8.62,-37.13,;7.28,-36.37,;5.95,-37.15,;4.62,-36.37,;4.62,-34.83,;3.28,-34.06,;3.28,-32.52,;5.95,-34.06,;7.28,-34.82,)|
[H][C@@]1(OC[C@@H](CO1)NCc1cc2SCCOc2nn1)[C@@H](O)Cc1c(F)ccc2ccc(OC)nc12 |r,wU:19.22,wD:4.7,1.0,(27.35,-30.81,;26.02,-30.04,;24.68,-29.29,;24.68,-27.75,;26.01,-26.97,;27.35,-27.74,;27.35,-29.28,;26.01,-25.43,;27.34,-24.66,;28.68,-25.43,;30,-24.65,;31.33,-25.42,;32.66,-24.64,;34,-25.41,;34,-26.95,;32.66,-27.72,;31.33,-26.96,;30.01,-27.74,;28.68,-26.97,;26.02,-31.58,;27.37,-32.35,;24.71,-32.36,;24.71,-33.9,;26.04,-34.66,;27.37,-33.88,;26.04,-36.21,;24.72,-36.98,;23.38,-36.22,;22.05,-37,;20.72,-36.23,;20.72,-34.68,;19.38,-33.91,;19.38,-32.37,;22.05,-33.91,;23.38,-34.67,)|
[H][C@@]1(OC[C@@H](CO1)NCc1ccc2OCC(=O)Nc2n1)[C@@H](O)Cc1c(F)ccc2ccc(OC)nc12 |r,wU:20.23,wD:4.7,1.0,(44.26,-30.26,;42.93,-29.49,;41.59,-28.74,;41.59,-27.2,;42.92,-26.42,;44.26,-27.19,;44.26,-28.72,;42.92,-24.88,;44.25,-24.11,;45.58,-24.88,;45.58,-26.41,;46.92,-27.18,;48.24,-26.4,;49.57,-27.17,;50.91,-26.4,;50.91,-24.86,;52.24,-24.09,;49.57,-24.09,;48.24,-24.86,;46.91,-24.1,;42.93,-31.03,;44.28,-31.79,;41.62,-31.81,;41.62,-33.35,;42.95,-34.11,;44.28,-33.33,;42.95,-35.66,;41.63,-36.43,;40.29,-35.67,;38.96,-36.44,;37.63,-35.67,;37.63,-34.13,;36.29,-33.36,;36.29,-31.82,;38.95,-33.36,;40.29,-34.12,)|
[H][C@@]1(OC[C@@H](CO1)NCc1ccc(Cl)c(Cl)c1)[C@@H](O)Cc1c(F)ccc2ccc(OC)nc12 |r,wU:17.19,wD:4.7,1.0,(66.27,-31.21,;64.94,-30.44,;63.6,-29.69,;63.6,-28.15,;64.93,-27.37,;66.27,-28.14,;66.27,-29.68,;64.93,-25.83,;66.26,-25.06,;67.6,-25.83,;67.6,-27.37,;68.93,-28.14,;70.25,-27.36,;71.59,-28.12,;70.25,-25.81,;71.59,-25.04,;68.92,-25.05,;64.94,-31.98,;66.29,-32.75,;63.63,-32.76,;63.63,-34.3,;64.96,-35.06,;66.29,-34.28,;64.96,-36.61,;63.64,-37.39,;62.3,-36.62,;60.97,-37.4,;59.64,-36.63,;59.64,-35.08,;58.3,-34.31,;58.3,-32.77,;60.97,-34.31,;62.3,-35.07,)|
[H][C@@]1(OC[C@@H](CO1)NCc1ccc2OCCOc2c1)[C@@H](O)Cc1c(F)cnc2ccc(OC)nc12 |r,wU:19.22,wD:4.7,1.0,(12.1,-14.99,;10.78,-14.23,;9.44,-13.47,;9.44,-11.93,;10.77,-11.15,;12.11,-11.93,;12.11,-13.46,;10.77,-9.61,;12.1,-8.84,;13.43,-9.61,;13.43,-11.15,;14.76,-11.92,;16.09,-11.14,;17.42,-11.9,;18.76,-11.13,;18.76,-9.59,;17.42,-8.82,;16.09,-9.6,;14.76,-8.84,;10.78,-15.77,;12.12,-16.53,;9.46,-16.54,;9.46,-18.08,;10.8,-18.84,;12.13,-18.07,;10.8,-20.39,;9.47,-21.17,;8.14,-20.4,;6.81,-21.18,;5.47,-20.41,;5.47,-18.86,;4.14,-18.09,;4.14,-16.55,;6.8,-18.09,;8.14,-18.86,)|
[H][C@@]1(OC[C@@H](CO1)NCc1cc2OCCOc2cn1)[C@@H](O)Cc1c(F)cnc2ccc(OC)nc12 |r,wU:19.22,wD:4.7,1.0,(29.25,-15.08,;27.93,-14.32,;26.58,-13.57,;26.58,-12.02,;27.92,-11.25,;29.26,-12.02,;29.26,-13.55,;27.92,-9.71,;29.25,-8.93,;30.58,-9.7,;31.91,-8.93,;33.24,-9.69,;34.57,-8.91,;35.91,-9.69,;35.91,-11.23,;34.57,-12,;33.24,-11.23,;31.91,-12.01,;30.58,-11.24,;27.93,-15.86,;29.27,-16.62,;26.61,-16.63,;26.61,-18.17,;27.95,-18.93,;29.28,-18.16,;27.95,-20.48,;26.62,-21.26,;25.29,-20.49,;23.95,-21.27,;22.62,-20.5,;22.62,-18.95,;21.29,-18.18,;21.29,-16.64,;23.95,-18.18,;25.29,-18.95,)|
[H][C@@]1(OC[C@@H](CO1)NCc1cc2CCCOc2cn1)[C@@H](O)Cc1c(F)cnc2ccc(OC)nc12 |r,wU:19.22,wD:4.7,1.0,(46.4,-15.49,;45.08,-14.72,;43.73,-13.97,;43.73,-12.43,;45.07,-11.65,;46.41,-12.42,;46.41,-13.95,;45.07,-10.11,;46.4,-9.34,;47.73,-10.11,;49.05,-9.33,;50.39,-10.09,;51.72,-9.32,;53.06,-10.09,;53.06,-11.63,;51.72,-12.4,;50.39,-11.63,;49.06,-12.41,;47.73,-11.65,;45.08,-16.26,;46.42,-17.02,;43.76,-17.04,;43.76,-18.58,;45.1,-19.34,;46.43,-18.56,;45.1,-20.89,;43.77,-21.66,;42.44,-20.9,;41.1,-21.67,;39.77,-20.9,;39.77,-19.36,;38.44,-18.59,;38.44,-17.05,;41.1,-18.59,;42.44,-19.35,)|
[H][C@@]1(OC[C@@H](CO1)NCc1cc2SCCOc2nn1)[C@@H](O)Cc1c(F)cnc2ccc(OC)nc12 |r,wU:19.22,wD:4.7,1.0,(68.73,-15.28,;67.41,-14.52,;66.06,-13.77,;66.06,-12.22,;67.4,-11.45,;68.74,-12.22,;68.74,-13.75,;67.4,-9.91,;68.73,-9.14,;70.06,-9.9,;71.38,-9.13,;72.72,-9.89,;74.05,-9.11,;75.39,-9.89,;75.39,-11.43,;74.05,-12.2,;72.72,-11.43,;71.39,-12.21,;70.06,-11.44,;67.41,-16.06,;68.75,-16.82,;66.09,-16.84,;66.09,-18.38,;67.43,-19.14,;68.76,-18.36,;67.43,-20.69,;66.1,-21.46,;64.77,-20.69,;63.43,-21.47,;62.1,-20.7,;62.1,-19.16,;60.77,-18.39,;60.77,-16.85,;63.43,-18.39,;64.77,-19.15,)|
[H][C@@]1(OC[C@@H](CO1)NCc1cc2OCCOc2nn1)[C@@H](O)Cc1c(F)cnc2ccc(OC)nc12 |r,wU:19.22,wD:4.7,1.0,(11.87,-34.4,;10.54,-33.64,;9.2,-32.89,;9.2,-31.34,;10.53,-30.57,;11.87,-31.34,;11.87,-32.87,;10.53,-29.03,;11.86,-28.25,;13.2,-29.02,;14.52,-28.25,;15.86,-29.01,;17.18,-28.23,;18.52,-29,;18.52,-30.55,;17.19,-31.32,;15.86,-30.55,;14.53,-31.33,;13.2,-30.56,;10.54,-35.18,;11.89,-35.94,;9.23,-35.95,;9.23,-37.49,;10.57,-38.25,;11.9,-37.48,;10.57,-39.8,;9.24,-40.58,;7.9,-39.81,;6.57,-40.59,;5.24,-39.82,;5.24,-38.27,;3.91,-37.5,;3.91,-35.96,;6.57,-37.5,;7.9,-38.27,)|
[H][C@@]1(OC[C@@H](CO1)NCc1cnc2OCCOc2n1)[C@@H](O)Cc1c(F)cnc2ccc(OC)nc12 |r,wU:19.22,wD:4.7,1.0,(27.1,-34.4,;25.77,-33.64,;24.43,-32.89,;24.43,-31.34,;25.76,-30.57,;27.1,-31.34,;27.1,-32.87,;25.76,-29.03,;27.09,-28.25,;28.43,-29.02,;28.43,-30.56,;29.76,-31.33,;31.08,-30.55,;32.42,-31.32,;33.75,-30.55,;33.75,-29,;32.41,-28.23,;31.08,-29.01,;29.75,-28.25,;25.77,-35.18,;27.12,-35.94,;24.46,-35.95,;24.46,-37.49,;25.79,-38.25,;27.12,-37.48,;25.79,-39.8,;24.47,-40.58,;23.13,-39.81,;21.8,-40.59,;20.47,-39.82,;20.47,-38.27,;19.13,-37.5,;19.13,-35.96,;21.8,-37.5,;23.13,-38.27,)|
[H][C@@]1(OC[C@@H](CO1)NCc1cc2SCOc2cn1)[C@@H](O)Cc1c(F)cnc2ccc(OC)nc12 |r,wU:18.21,wD:4.7,1.0,(46.47,-34.25,;45.15,-33.49,;43.8,-32.74,;43.8,-31.19,;45.14,-30.42,;46.48,-31.19,;46.48,-32.72,;45.14,-28.88,;46.47,-28.11,;47.8,-28.87,;49.12,-28.1,;50.46,-28.85,;51.94,-28.38,;52.85,-29.63,;51.93,-30.88,;50.46,-30.4,;49.13,-31.18,;47.8,-30.41,;45.15,-35.03,;46.49,-35.79,;43.83,-35.81,;43.83,-37.35,;45.17,-38.11,;46.5,-37.33,;45.17,-39.66,;43.84,-40.43,;42.51,-39.66,;41.17,-40.44,;39.84,-39.67,;39.84,-38.13,;38.51,-37.36,;38.51,-35.82,;41.17,-37.36,;42.51,-38.12,)|
[H][C@@]1(OC[C@@H](CO1)NCc1cc2OCOc2cn1)[C@@H](O)Cc1c(F)cnc2ccc(OC)nc12 |r,wU:18.21,wD:4.7,1.0,(66.48,-34.3,;65.16,-33.54,;63.82,-32.79,;63.82,-31.24,;65.15,-30.47,;66.49,-31.24,;66.49,-32.77,;65.15,-28.93,;66.48,-28.15,;67.81,-28.92,;69.14,-28.15,;70.48,-28.9,;71.95,-28.43,;72.86,-29.68,;71.94,-30.93,;70.48,-30.45,;69.14,-31.23,;67.81,-30.46,;65.16,-35.08,;66.5,-35.84,;63.84,-35.85,;63.84,-37.39,;65.18,-38.15,;66.51,-37.37,;65.18,-39.7,;63.86,-40.48,;62.52,-39.71,;61.19,-40.49,;59.85,-39.72,;59.85,-38.17,;58.52,-37.4,;58.52,-35.86,;61.18,-37.4,;62.52,-38.17,)|
[H][C@@]1(OC[C@@H](CO1)NCc1cc2NC(=O)COc2cn1)[C@@H](O)Cc1c(F)cnc2ccc(OC)nc12 |r,wU:20.23,wD:4.7,1.0,(11.74,-54.25,;10.42,-53.49,;9.08,-52.74,;9.08,-51.19,;10.41,-50.42,;11.75,-51.19,;11.75,-52.72,;10.41,-48.88,;11.74,-48.1,;13.07,-48.87,;14.4,-48.1,;15.73,-48.86,;17.06,-48.08,;18.4,-48.85,;19.73,-48.08,;18.4,-50.4,;17.06,-51.16,;15.73,-50.4,;14.4,-51.18,;13.07,-50.41,;10.42,-55.03,;11.76,-55.79,;9.11,-55.8,;9.11,-57.34,;10.44,-58.1,;11.77,-57.33,;10.44,-59.65,;9.12,-60.43,;7.78,-59.66,;6.45,-60.44,;5.12,-59.67,;5.12,-58.12,;3.78,-57.35,;3.78,-55.81,;6.44,-57.35,;7.78,-58.12,)|
[H][C@@]1(OC[C@@H](CO1)NCc1cc2NC(=O)CSc2cn1)[C@@H](O)Cc1c(F)cnc2ccc(OC)nc12 |r,wU:20.23,wD:4.7,1.0,(30.53,-53.76,;29.2,-53,;27.86,-52.24,;27.86,-50.7,;29.19,-49.93,;30.53,-50.7,;30.53,-52.23,;29.19,-48.39,;30.52,-47.61,;31.86,-48.38,;33.18,-47.61,;34.51,-48.37,;35.84,-47.59,;37.18,-48.36,;38.51,-47.59,;37.18,-49.91,;35.85,-50.67,;34.51,-49.91,;33.19,-50.69,;31.86,-49.92,;29.2,-54.54,;30.55,-55.3,;27.89,-55.31,;27.89,-56.85,;29.22,-57.61,;30.55,-56.83,;29.22,-59.16,;27.9,-59.94,;26.56,-59.17,;25.23,-59.95,;23.9,-59.18,;23.9,-57.63,;22.56,-56.86,;22.56,-55.32,;25.23,-56.86,;26.56,-57.63,)|
[H][C@@]1(OC[C@@H](CO1)NCc1ccc(Cl)c(Cl)c1)[C@@H](O)Cc1c(F)cnc2ccc(OC)nc12 |r,wU:17.19,wD:4.7,1.0,(50.13,-53.68,;48.8,-52.92,;47.46,-52.17,;47.46,-50.62,;48.79,-49.85,;50.13,-50.62,;50.13,-52.15,;48.79,-48.31,;50.12,-47.54,;51.46,-48.3,;51.46,-49.84,;52.79,-50.61,;54.12,-49.84,;55.46,-50.6,;54.12,-48.29,;55.44,-47.51,;52.78,-47.53,;48.8,-54.46,;50.15,-55.22,;47.49,-55.23,;47.49,-56.77,;48.82,-57.54,;50.15,-56.76,;48.82,-59.08,;47.5,-59.86,;46.16,-59.09,;44.83,-59.87,;43.5,-59.1,;43.5,-57.55,;42.16,-56.79,;42.16,-55.25,;44.83,-56.78,;46.16,-57.55,)|
[H][C@@]1(OC[C@@H](CO1)NCc1ccc(C)cc1)[C@@H](O)Cc1c(F)cnc2ccc(OC)nc12 |r,wU:16.18,wD:4.7,1.0,(67.04,-52.95,;65.71,-52.19,;64.37,-51.44,;64.37,-49.89,;65.7,-49.12,;67.04,-49.89,;67.04,-51.42,;65.7,-47.58,;67.03,-46.8,;68.37,-47.57,;68.37,-49.11,;69.7,-49.88,;71.03,-49.11,;72.37,-49.87,;71.03,-47.56,;69.69,-46.8,;65.71,-53.73,;67.06,-54.49,;64.4,-54.5,;64.4,-56.04,;65.73,-56.8,;67.06,-56.03,;65.73,-58.35,;64.41,-59.13,;63.07,-58.36,;61.74,-59.14,;60.41,-58.37,;60.41,-56.82,;59.07,-56.05,;59.07,-54.51,;61.74,-56.05,;63.07,-56.82,)|
COc1ccc2ncc(F)c(CCCN3CCN(CCSc4cccs4)C[C@@H]3C(O)=O)c2c1 |r|
COc1ccc2ncc(F)c(\C=C\CN3CCN(CCSc4cccs4)C[C@@H]3C(O)=O)c2c1 |r|
COc1ccc2ncc(F)c(\C=C/CN3CCN(CCSc4cccs4)C[C@@H]3C(O)=O)c2c1 |r|
COc1ccc2ncc(F)c(C#CCN3CCN(CCSc4cccs4)C[C@@H]3C(O)=O)c2c1 |r|
COC(=O)[C@H]1CN(CCSc2cccs2)CCN1CCCc1c(F)cnc2ccc(OC)cc12 |r|
COc1ccc2ncc(F)c(CCCN3CCN(CCCc4ccccc4)C[C@@H]3C(O)=O)c2c1 |r|
COc1ccc2ncc(F)c(CCCN3CCN(C\C=C\c4ccccc4)C[C@@H]3C(O)=O)c2c1 |r|
COc1ccc2ncc(F)c(CCCN3CCN(CCc4ccccc4)C[C@@H]3C(O)=O)c2c1 |r|
COc1ccc2ncc(F)c(CCCN3CCN(CCCCc4ccccc4)C[C@@H]3C(O)=O)c2c1 |r|
COc1ccc2ncc(F)c(CCCN3CCN(C\C=C\c4cc(F)ccc4F)C[C@@H]3C(O)=O)c2c1 |r|
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