782 SMILES Strings for Activated CDC42 kinase 1
Compound Name
SMILES String
Brc1cnc(Nc2ccc(cc2)C2CCNCC2)nc1NCC1CCCO1
Brc1cnc(Nc2ccc(cc2)N2CCNCC2)nc1NCC1CCCO1
Brc1cnc(Nc2ccc(cc2)N2CCOCC2)nc1NCC1CCCO1
C(CC1CCNCC1)Nc1ncnc2oc(c(-c3ccccc3)c12)-c1ccc(OCCN2CCCC2)cc1
C(CN1CCCC1)Oc1ccc(cc1)-c1[nH]c2ncnc(NCC3SCCS3)c2c1-c1ccccc1
C(CN1CCCC1)Oc1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
C(CN1CCCC1)Oc1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1cccnc1 |r|
C(CN1CCCC1)Oc1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1
C(CN1CCNCC1)Nc1ccnc2oc(c(-c3ccccc3)c12)-c1ccc(OCCN2CCCC2)cc1
C(CN1CCNCC1)Nc1ccnc2oc(c(-c3ccccc3)c12)-c1ccc(OCCN2CCCCC2)cc1
C(CN1CCNCC1)Nc1ccnc2oc(c(-c3ccccc3)c12)-c1ccc(OCCN2CCOCC2)cc1
C(CN1CCNCC1)Nc1ccnc2oc(c(-c3ccccc3)c12)-c1ccc(OCCn2ccnc2)cc1
C(CN1CCNCC1)Nc1ccnc2oc(c(-c3ccccc3)c12)-c1ccccc1
C(CN1CCNCC1)Nc1ncnc2oc(c(-c3ccccc3)c12)-c1ccc(CN2CCOCC2)cc1
C(CN1CCNCC1)Nc1ncnc2oc(c(-c3ccccc3)c12)-c1ccc(OCCN2CCCC2)cc1
C(CN1CCNCC1)Nc1ncnc2oc(c(-c3ccccc3)c12)-c1ccc(cc1)N1CCOCC1
C(CN1CCNCC1)Nc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1
C(CN1CCOCC1)Oc1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
C(CN1CCOCC1)Oc1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
C(CNc1ccnc2oc(c(-c3ccccc3)c12)-c1ccc(OCCN2CCCCC2)cc1)Cn1ccnc1
C(Cc1ccccc1)Nc1ncnc2oc(c(-c3ccccc3)c12)-c1ccc(OCCN2CCCC2)cc1
C(Cc1cccnc1)Nc1ccnc2oc(c(-c3ccccc3)c12)-c1ccc(OCCN2CCCCC2)cc1
C(Cc1ccncc1)Nc1ccnc2oc(c(-c3ccccc3)c12)-c1ccc(OCCN2CCCCC2)cc1
C(Nc1ccnc2oc(c(-c3ccccc3)c12)-c1ccccc1)[C@@H]1CCCO1 |r|
C(Nc1ncnc2[nH]c(c(-c3ccccc3)c12)-c1ccccc1)[C@@H]1CCCO1 |r|
C(Nc1ncnc2nc(-c3ccccc3)n(-c3ccccc3)c12)[C@@H]1CCCO1 |r|
C(Nc1ncnc2nc(c(-c3ccccc3)n12)-c1ccccc1)[C@@H]1CCCO1 |r|
C(Nc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1)[C@@H]1CCCO1
C(Nc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1)[C@H]1CCCO1
C(Nc1ncnc2sc(c(-c3ccccc3)c12)-c1ccccc1)[C@@H]1CCCO1 |r|
CC(=O)Cc1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12
CC(=O)Cc1ccc(cc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:13.13,15.17,wD:15.16,(4.15,5.05,;3.06,6.14,;3.46,7.63,;1.57,5.74,;1.18,4.25,;2.27,3.16,;1.87,1.68,;.38,1.28,;-.71,2.37,;-.31,3.85,;-.02,-.21,;.89,-1.46,;-.02,-2.7,;.38,-4.19,;1.71,-4.96,;.94,-6.29,;2.28,-7.06,;.17,-7.63,;-.39,-5.52,;-1.48,-2.23,;-2.82,-3,;-4.15,-2.23,;-4.15,-.69,;-2.82,.08,;-2.82,1.62,;-1.48,-.69,)|
CC(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O
CC(=O)N1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(NS(=O)(=O)C(C)(C)C)c3)n2)cc1
CC(=O)Nc1cc(ccc1Oc1ccccc1)-c1nc(C2CCC2)n2ccnc(N)c12
CC(=O)Nc1cc(ccc1Oc1ccccc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:20.21,22.25,wD:22.24,(-.46,6.63,;-1.94,6.23,;-3.03,7.32,;-2.34,4.74,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,)|
CC(=O)c1cc(ccc1N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1)C#N
CC(=O)c1cccc(Oc2ccc(cc2)-c2nc(C3CCC3)n3ccnc(N)c23)c1
CC(C)(C)C(=O)Nc1ccc2NC(=O)\C(=C3/Nc4ccccc4/C/3=N\O)c2c1
CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(cn12)-c1ccsc1
CC(C)(C)NS(=O)(=O)c1cncc(c1)-c1ccn2nc(N)nc2c1
CC(C)(C)Nc1ncnc2oc(c(-c3ccccc3)c12)-c1ccc(OCCN2CCCC2)cc1
CC(C)(C)OC(=O)N1CCC(=CC1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |c:10|
CC(C)(C)OC(=O)N1CCC(=CC1)c1nc(C2CCC2)n2ccnc(N)c12 |c:10|
CC(C)(C)OC(=O)N1CCC(CC1)n1cc(cn1)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
CC(C)(C)OC(=O)n1cccc1-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
CC(C)(C)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
CC(C)(c1ccccc1)c1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12
CC(C)(c1ccccc1)c1ccc(cc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:18.19,20.23,wD:20.22,(-.46,6.63,;.63,5.54,;1.72,4.45,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;.23,4.05,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;.92,1.48,;1.32,2.96,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,)|
CC(C)N(CCOc1ccc(cc1)-c1oc2nccc(NCCN3CCNCC3)c2c1-c1ccccc1)C(C)C
CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(C)CC2)cc1
CC(C)Nc1ncnc2oc(c(-c3ccccc3)c12)-c1ccc(OCCN2CCCC2)cc1
CC(C)Oc1cc(Nc2ncc(C)c(Nc3ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c3)n2)ccc1N1CCN(C)CC1
CC(C)Oc1cc(Nc2ncc(C)c(Nc3ccc(NS(=O)(=O)C(C)(C)C)cc3)n2)ccc1-c1cnn(C)c1
CC(C)Oc1cc(Nc2ncc(C)c(Nc3ccc(NS(=O)(=O)C(C)(C)C)cc3)n2)ccc1N1CCN(C)CC1
CC(C)Oc1cc(Nc2ncc(C)c(Nc3cccc(NS(=O)(=O)C(C)(C)C)c3)n2)ccc1-c1cnn(C)c1
CC(C)Oc1cc(Nc2ncc(C)c(Nc3cccc(NS(=O)(=O)C(C)(C)C)c3)n2)ccc1N1CCN(C)CC1
CC(C)Oc1cc(Nc2ncc(C)c(Nc3cccc(NS(=O)(=O)C(C)(C)C)c3)n2)ccc1N1CCN(CC1)C(C)=O
CC(C)Oc1cc(Nc2ncc(Cl)c(Nc3ccc(NS(=O)(=O)C(C)(C)C)cc3)n2)ccc1-c1cnn(C)c1
CC(C)Oc1cc(Nc2ncc(Cl)c(Nc3ccc(NS(=O)(=O)C(C)(C)C)cc3)n2)ccc1N1CCN(C)CC1
CC(C)Oc1cc(Nc2ncc(Cl)c(Nc3ccc(NS(C)(=O)=O)cc3)n2)ccc1N1CCN(C)CC1
CC(C)Oc1cc(Nc2ncc(Cl)c(Nc3cccc(NS(=O)(=O)C(C)(C)C)c3)n2)ccc1-c1cnn(C)c1
CC(C)Oc1cc(Nc2ncc(Cl)c(Nc3cccc(NS(=O)(=O)C(C)(C)C)c3)n2)ccc1N1CCN(C)CC1
CC(C)Oc1cc(ccc1Nc1ncc(C)c(Nc2cccc(NS(=O)(=O)C(C)(C)C)c2)n1)-c1cnn(C)c1
CC(C)c1ccc(Oc2ccc(cc2)-c2nc(C3CCC3)n3ccnc(N)c23)cc1
CC(C)c1cccc(Oc2ccc(cc2)-c2nc(C3CCC3)n3ccnc(N)c23)c1
CC(C)c1ccccc1Oc1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12
CC(C)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc12
CC(O)(C#Cc1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1
CC(O)(c1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12)c1cccc(F)c1
CC(O)(c1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12)c1ccccc1F
CC(O)(c1ccc(cc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12)c1cccc(F)c1 |r,wU:12.12,14.16,wD:14.15,(-1.25,5.54,;.29,5.54,;.29,7.08,;-.11,4.05,;.98,2.96,;.58,1.48,;-.91,1.08,;-2,2.17,;-1.6,3.65,;-1.31,-.41,;-.4,-1.65,;-1.31,-2.9,;-.91,-4.39,;.42,-5.16,;-.35,-6.49,;.99,-7.26,;-1.12,-7.83,;-1.68,-5.72,;-2.77,-2.42,;-4.11,-3.19,;-5.44,-2.42,;-5.44,-.88,;-4.11,-.11,;-4.11,1.43,;-2.77,-.88,;1.77,5.94,;2.17,7.43,;3.66,7.83,;4.75,6.74,;4.35,5.25,;5.44,4.16,;2.86,4.85,)|
CC(O)(c1ccccc1)c1ccc(-c2nc(C3CCC3)n3ccnc(N)c23)c(Cl)c1
CC(O)(c1ccccc1)c1ccc(-c2nc(C3CCC3)n3ccnc(N)c23)c(F)c1
CC(O)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)c(Cl)c1 |r,wU:16.16,18.20,wD:18.19,(-.91,5.54,;.63,5.54,;.23,7.03,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;.23,4.05,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,;.92,1.48,;2.01,.39,;1.32,2.96,)|
CC(O)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)c(F)c1 |r,wU:16.16,18.20,wD:18.19,(-.91,5.54,;.63,5.54,;.23,7.03,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;.23,4.05,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,;.92,1.48,;2.01,.39,;1.32,2.96,)|
CC(O)(c1ccccc1)c1ccc(cc1)-c1nc(-c2cc[nH]n2)n2ccnc(N)c12
CC(O)(c1ccccc1)c1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12
CC(O)(c1ccccc1)c1ccc(cc1)-c1nc(C2CCC2)n2ncnc(N)c12
CC(O)(c1ccccc1)c1ccc(cc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:18.19,20.23,wD:20.22,(.63,7.08,;.63,5.54,;-.46,6.63,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;.23,4.05,;1.32,2.96,;.92,1.48,;-.56,1.08,;-1.65,2.17,;-1.25,3.65,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,)|
CC(O)(c1ccccc1)c1ccc(cc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ncnc(N)c12 |r,wU:18.19,20.23,wD:20.22,(-.91,5.54,;.63,5.54,;.63,7.08,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;.23,4.05,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;.92,1.48,;1.32,2.96,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,)|
CC(O)(c1ccccc1)c1ccc(cc1Cl)-c1nc(C2CCC2)n2ccnc(N)c12
CC(O)(c1ccccc1)c1ccc(cc1Cl)-c1nc(C2CCC2)n2ncnc(N)c12
CC(O)(c1ccccc1)c1ccc(cc1Cl)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:19.20,21.24,wD:21.23,(1.72,4.45,;.63,5.54,;-.46,6.63,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;.23,4.05,;1.32,2.96,;.92,1.48,;-.56,1.08,;-1.65,2.17,;-1.25,3.65,;-2.34,4.74,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,)|
CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc12
CC1(C)OCC(=O)Nc2cc(Nc3nc(NCC(F)(F)F)c4occc4n3)ccc12
CC1CN(CCN1Cc1ccc2c3NCCCc3c(=O)[nH]c2c1)c1ccc(cc1F)C#N |w:1.0|
CCC(O)(c1ccccc1)c1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12
CCC(O)(c1ccccc1)c1ccc(cc1)-c1nc(C2CCC2)n2ncnc(N)c12
CCC(O)(c1ccccc1)c1ccc(cc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:19.20,21.24,wD:21.23,(-.7,7.84,;.63,7.07,;.63,5.53,;-.91,5.53,;2.12,5.93,;3.21,4.84,;4.7,5.24,;5.09,6.72,;4.01,7.81,;2.52,7.41,;.23,4.04,;-1.25,3.64,;-1.65,2.15,;-.56,1.07,;.92,1.46,;1.32,2.95,;-.96,-.42,;-.06,-1.67,;-.96,-2.91,;-.56,-4.4,;.77,-5.17,;-0,-6.5,;1.33,-7.27,;-.77,-7.84,;-1.33,-5.73,;-2.43,-2.44,;-3.76,-3.21,;-5.09,-2.44,;-5.09,-.9,;-3.76,-.13,;-3.76,1.41,;-2.43,-.9,)|
CCCC(=O)N1CCN(CC1)c1ccc(Nc2ncc(C(=O)Nc3c(F)cccc3Cl)c(NCC3CCCO3)n2)cc1
CCCC(=O)Nc1ccc2NC(=O)\C(=C3/Nc4ccccc4/C/3=N\O)c2c1
CCCCC(=O)Nc1ccc2NC(=O)\C(=C3/Nc4ccccc4/C/3=N\O)c2c1
CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
CCN(CC)CCCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccccc3)nc12
CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
CCN(CC)CCOc1ccc(cc1)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1
CCN1C(=O)N(Cc2cnc(Nc3ccc(C)nc3)nc12)c1cc(NC(=O)c2ccc(C)c(c2)C(F)(F)F)ccc1C
CCN1CCN(CC1)C(=O)c1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c2cc(NC(=O)c3ccc(CN4CCC(C4)N(C)C)c(c3)C(F)(F)F)ccc2C)cn1
CCN1CCN(CC1)C(=O)c1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2C)cn1
CCN1CCN(CC1)C(=O)c1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1
CCN1CCN(CC1)c1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2C)cc1
CCN1CCN(CC1)c1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2C)cn1
CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
CCNC(=O)c1ccc(N2CCN(Cc3ccc4c5NCCCc5c(=O)[nH]c4c3)CC2)c(C)c1
CCNC(=O)c1ccc(N2CCN(Cc3ccc4c5NCCCc5c(=O)[nH]c4c3)CC2)c(F)c1
CCNC(=O)c1ccc(nc1)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
CCOC(=O)COc1ccc(cc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:16.16,18.20,wD:18.19,(1.28,9.46,;2.37,8.37,;1.97,6.88,;3.06,5.79,;4.55,6.19,;2.66,4.31,;1.18,3.91,;.78,2.42,;1.87,1.33,;1.47,-.16,;-.02,-.55,;-1.11,.53,;-.71,2.02,;-.42,-2.04,;.49,-3.29,;-.42,-4.53,;-.02,-6.02,;1.31,-6.79,;.54,-8.13,;1.88,-8.9,;-.23,-9.46,;-.79,-7.36,;-1.88,-4.06,;-3.22,-4.83,;-4.55,-4.06,;-4.55,-2.52,;-3.22,-1.75,;-3.22,-.21,;-1.88,-2.52,)|
CCOC(=O)c1cnc(s1)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
CCOC(=O)c1csc(n1)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
CCOc1cc(Nc2ncc(C)c(Nc3cccc(NS(=O)(=O)C(C)(C)C)c3)n2)ccc1N1CCN(C)CC1
CCOc1cc(Nc2ncc3NC(=O)c4ccccc4N(C)c3n2)ccc1N1CCN(C)CC1
CCOc1cc(Oc2ccccc2)ccc1-c1nc(C2CCC2)n2ccnc(N)c12
CCOc1cc(Oc2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:19.20,21.24,wD:21.23,(2.7,-2.19,;1.61,-1.1,;2.01,.39,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,)|
CCOc1cc(ccc1Nc1ncc2NC(=O)c3ccccc3N(C)c2n1)N1CCN(C)CC1
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
CCOc1ccc(cc1)-c1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12
CCOc1ccccc1Oc1nc(Nc2ccc(cc2)N2CCNCC2)ncc1C(=O)Nc1c(C)cccc1C
CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r|
CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|
CCc1cc(Oc2ccccc2)ccc1-c1nc(C2CCC2)n2ccnc(N)c12
CCc1cc(Oc2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:18.19,20.23,wD:20.22,(3.55,.39,;2.01,.39,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,)|
CCc1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N |r|
CCn1cc(-c2ccc3N(CCc3c2)C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc12
CN(C)C(=O)Cn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc12
CN(C)C(=O)[C@H]1CC[C@@H](CC1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:8.11,wD:5.4,(2.52,-9.28,;2.12,-7.79,;3.21,-6.7,;.63,-7.4,;-.46,-8.48,;.23,-5.91,;1.32,-4.82,;.92,-3.33,;-.56,-2.93,;-1.65,-4.02,;-1.25,-5.51,;-.96,-1.45,;-.06,-.2,;-.96,1.05,;-.56,2.53,;.92,2.93,;1.32,4.42,;.23,5.51,;.63,7,;2.12,7.4,;3.21,6.31,;4.7,6.7,;5.09,8.19,;4.01,9.28,;2.52,8.88,;-1.25,5.11,;-1.65,3.62,;-2.43,.57,;-3.76,1.34,;-3.76,2.88,;-5.09,.57,;-5.09,-.97,;-3.76,-1.74,;-2.43,-.97,)|
CN(C)C(=O)c1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
CN(C)C(=O)c1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
CN(C)C1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(c2)N2Cc3cnc(Nc4cc(C)nn4C)nc3N(C)C2=O)C1
CN(C)C1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(c2)N2Cc3cnc(Nc4ccc(C)nc4)nc3N(C)C2=O)C1
CN(C)C1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(c2)N2Cc3cnc(Nc4ccc(nc4)N4CCN(CC4)C(C)=O)nc3N(C)C2=O)C1
CN(C)C1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(c2)N2Cc3cnc(Nc4cnn(C)c4)nc3N(C)C2=O)C1
CN(C)CC(=O)N1CCC(CC1)c1ccc(NC(=O)c2ncc([nH]2)C#N)c(c1)C1=CCCCC1 |t:31|
CN(C)CC(=O)N1CCC(CC1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
CN(C)CCCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccccc3)nc12
CN(C)CCCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc12
CN(C)CCNC[C@H]1CC[C@@H](CC1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnn12 |r,wU:10.13,wD:7.6,(-5.35,-9.57,;-4.26,-8.48,;-4.66,-7,;-2.78,-8.88,;-1.69,-7.79,;-.2,-8.19,;.89,-7.1,;.49,-5.62,;1.58,-4.53,;1.18,-3.04,;-.31,-2.64,;-1.39,-3.73,;-1,-5.22,;-.7,-1.15,;.2,.09,;-.7,1.34,;-.31,2.83,;1.18,3.22,;1.58,4.71,;.49,5.8,;.89,7.29,;2.38,7.69,;3.47,6.6,;4.95,7,;5.35,8.48,;4.26,9.57,;2.78,9.17,;-1,5.4,;-1.39,3.91,;-2.17,.86,;-3.5,1.63,;-3.5,3.17,;-4.84,.86,;-4.84,-.68,;-3.5,-1.45,;-2.17,-.68,)|
CN(C)CCOc1ccc(cc1)-c1[nH]c2ncnc(NCC3SCCS3)c2c1-c1ccccc1
CN(C)CCOc1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
CN(C)CCOc1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1C1=CCCC1 |r,t:32|
CN(C)CCOc1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1C1=CCCCC1 |r,t:32|
CN(C)CCOc1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1C1CC1 |r|
CN(C)CCOc1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CC[C@H]3O)c2c1-c1ccccc1 |r|
CN(C)CCOc1ccc(cc1)-c1[nH]c2ncnc(NC[C@H]3CCC[C@H]3O)c2c1-c1ccccc1 |r|
CN(C)CCOc1ccc(cc1)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
CN(C)CCOc1ccc(cc1)-c1oc2ncnc(NCC3CCCS3)c2c1-c1ccccc1
CN(C)CCOc1ccc(cc1)-c1oc2ncnc(NCC3OCCO3)c2c1-c1ccccc1
CN(C)CCOc1ccc(cc1)-c1oc2ncnc(NCC3SCCCS3)c2c1-c1ccccc1
CN(C)CCOc1ccc(cc1)-c1oc2ncnc(NCC3SCCS3)c2c1-c1ccccc1
CN(C)CCOc1ccc(cc1)-c1oc2ncnc(NCCN3CCNCC3)c2c1-c1ccccc1
CN(C)CCOc1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCCS3)c2c1-c1ccccc1 |r|
CN(C)CCOc1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1
CN(C)CCOc1cccc(c1)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
CN(C)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc12
CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21 |r,t:10|
CN(C)C[C@H](O)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccccc3)nc12 |r|
CN(C)C[C@H]1CC[C@@H](CC1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:7.10,wD:4.3,(-1.94,-7.74,;-.46,-8.14,;-.06,-9.63,;.63,-7.05,;.23,-5.56,;1.32,-4.47,;.92,-2.99,;-.56,-2.59,;-1.65,-3.68,;-1.25,-5.16,;-.96,-1.1,;-.06,.15,;-.96,1.39,;-.56,2.88,;.92,3.28,;1.32,4.77,;.23,5.85,;.63,7.34,;2.12,7.74,;3.21,6.65,;4.7,7.05,;5.09,8.54,;4.01,9.63,;2.52,9.23,;-1.25,5.46,;-1.65,3.97,;-2.43,.92,;-3.76,1.69,;-3.76,3.23,;-5.09,.92,;-5.09,-.62,;-3.76,-1.39,;-2.43,-.62,)|
CN(C)C[C@H]1CC[C@@H](CC1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnn12 |r,wU:7.10,wD:4.3,(-1.94,-7.74,;-.46,-8.14,;-.06,-9.63,;.63,-7.05,;.23,-5.56,;1.32,-4.47,;.92,-2.99,;-.56,-2.59,;-1.65,-3.68,;-1.25,-5.16,;-.96,-1.1,;-.06,.15,;-.96,1.39,;-.56,2.88,;.92,3.28,;1.32,4.77,;.23,5.85,;.63,7.34,;2.12,7.74,;3.21,6.65,;4.7,7.05,;5.09,8.54,;4.01,9.63,;2.52,9.23,;-1.25,5.46,;-1.65,3.97,;-2.43,.92,;-3.76,1.69,;-3.76,3.23,;-5.09,.92,;-5.09,-.62,;-3.76,-1.39,;-2.43,-.62,)|
CN(C)C[C@H]1C[C@@H](C1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:6.8,wD:4.3,(-.29,-9.19,;-.69,-7.7,;-2.18,-7.3,;.4,-6.61,;-0,-5.13,;.77,-3.79,;-.56,-3.02,;-1.33,-4.36,;-.96,-1.54,;-.06,-.29,;-.96,.96,;-.56,2.44,;.92,2.84,;1.32,4.33,;.23,5.42,;.63,6.91,;2.12,7.3,;3.21,6.22,;4.7,6.61,;5.09,8.1,;4.01,9.19,;2.52,8.79,;-1.25,5.02,;-1.65,3.53,;-2.43,.48,;-3.76,1.25,;-3.76,2.79,;-5.09,.48,;-5.09,-1.06,;-3.76,-1.83,;-2.43,-1.06,)|
CN(C)C[C@H]1C[C@H](C1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:6.8,4.3,(-.29,-9.19,;-.69,-7.7,;-2.18,-7.3,;.4,-6.61,;-0,-5.13,;-1.33,-4.36,;-.56,-3.02,;.77,-3.79,;-.96,-1.54,;-.06,-.29,;-.96,.96,;-.56,2.44,;.92,2.84,;1.32,4.33,;.23,5.42,;.63,6.91,;2.12,7.3,;3.21,6.22,;4.7,6.61,;5.09,8.1,;4.01,9.19,;2.52,8.79,;-1.25,5.02,;-1.65,3.53,;-2.43,.48,;-3.76,1.25,;-3.76,2.79,;-5.09,.48,;-5.09,-1.06,;-3.76,-1.83,;-2.43,-1.06,)|
CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
CN(C)Cc1cccc(c1)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
CN(C)Cc1ccccc1-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
CN(C)Oc1ccc(cc1)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
CN(C)S(=O)(=O)c1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
CN(C)[C@@H]1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc23)C1 |r|
CN(C)[C@H]1C[C@H](C1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:5.7,3.2,(-.69,-8.45,;.4,-7.36,;1.89,-7.76,;-0,-5.87,;-1.33,-5.1,;-.56,-3.77,;.77,-4.54,;-.96,-2.28,;-.06,-1.03,;-.96,.21,;-.56,1.7,;.92,2.1,;1.32,3.59,;.23,4.67,;.63,6.16,;2.12,6.56,;3.21,5.47,;4.7,5.87,;5.09,7.36,;4.01,8.45,;2.52,8.05,;-1.25,4.28,;-1.65,2.79,;-2.43,-.26,;-3.76,.51,;-3.76,2.05,;-5.09,-.26,;-5.09,-1.8,;-3.76,-2.57,;-2.43,-1.8,)|
CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(C)CC2)cc1
CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(CC2)C2CCC3(CC2)OCCO3)cc1
CN(C)c1ccc(cc1)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
CN(C)c1ccc(cc1)C(=O)Nc1cccc(NC(=O)COc2ccc3c(c2)occc3=O)c1
CN(C)c1cccc(Oc2ccc(cc2)-c2nc(C3CCC3)n3ccnc(N)c23)c1
CN(C)c1cccc(c1)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1
CN1C(=O)N(Cc2cnc(N)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
CN1C(=O)N(Cc2cnc(NC3CC3)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
CN1C(=O)N(Cc2cnc(NC3CCCCC3)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
CN1C(=O)N(Cc2cnc(NCCO)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
CN1C(=O)N(Cc2cnc(Nc3cc(C)nn3C)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
CN1C(=O)N(Cc2cnc(Nc3ccc(C)nc3)nc12)c1cc(NC(=O)c2cc(cc(c2)C(F)(F)F)-n2cnc(C)c2)ccc1C
CN1C(=O)N(Cc2cnc(Nc3ccc(C)nc3)nc12)c1cc(NC(=O)c2cc(cc(c2)C(F)(F)F)N2CCC(O)CC2)ccc1C
CN1C(=O)N(Cc2cnc(Nc3ccc(C)nc3)nc12)c1cc(NC(=O)c2cc(cc(c2)C(F)(F)F)N2CCOCC2)ccc1C
CN1C(=O)N(Cc2cnc(Nc3ccc(C)nc3)nc12)c1cc(NC(=O)c2ccc(C)c(c2)C(F)(F)F)ccc1C
CN1C(=O)N(Cc2cnc(Nc3ccc(C)nc3)nc12)c1cc(NC(=O)c2ccc(c(c2)C(F)(F)F)-n2cccc2)ccc1C
CN1C(=O)N(Cc2cnc(Nc3ccc(C)nc3)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
CN1C(=O)N(Cc2cnc(Nc3ccc(C)nc3)nc12)c1cc(NC(=O)c2ccccc2)ccc1C
CN1C(=O)N(Cc2cnc(Nc3ccc(nc3)N3CCN(CC3)C(C)=O)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
CN1C(=O)N(Cc2cnc(Nc3ccccc3)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
CN1C(=O)N(Cc2cnc(Nc3cnn(C)c3)nc12)c1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1C
CN1CCC(CC1)NC(=O)c1cc(on1)-c1c(O)cc(O)cc1Oc1ccc(cc1)[N+]([O-])=O
CN1CCN(CC1)C(=O)[C@H]1CC[C@@H](CC1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:12.16,wD:9.9,(5.84,-8.79,;4.35,-8.39,;3.26,-9.48,;1.77,-9.08,;1.38,-7.59,;2.46,-6.51,;3.95,-6.9,;-.11,-7.2,;-1.2,-8.29,;-.51,-5.71,;.58,-4.62,;.18,-3.13,;-1.31,-2.73,;-2.4,-3.82,;-2,-5.31,;-1.71,-1.25,;-.8,,;-1.71,1.25,;-1.31,2.73,;.18,3.13,;.58,4.62,;-.51,5.71,;-.11,7.2,;1.38,7.59,;2.46,6.51,;3.95,6.9,;4.35,8.39,;3.26,9.48,;1.77,9.08,;-2,5.31,;-2.4,3.82,;-3.17,.77,;-4.5,1.54,;-4.5,3.08,;-5.84,.77,;-5.84,-.77,;-4.5,-1.54,;-3.17,-.77,)|
CN1CCN(CC1)[C@H]1C[C@H](C1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:9.12,7.7,(1.59,-10.13,;1.2,-8.65,;-.29,-8.25,;-.69,-6.76,;.4,-5.67,;1.89,-6.07,;2.28,-7.56,;-0,-4.18,;-1.33,-3.41,;-.56,-2.08,;.77,-2.85,;-.96,-.59,;-.06,.65,;-.96,1.9,;-.56,3.39,;.92,3.79,;1.32,5.27,;.23,6.36,;.63,7.85,;2.12,8.25,;3.21,7.16,;4.7,7.56,;5.09,9.04,;4.01,10.13,;2.52,9.74,;-1.25,5.96,;-1.65,4.48,;-2.43,1.42,;-3.76,2.19,;-3.76,3.73,;-5.09,1.42,;-5.09,-.12,;-3.76,-.89,;-2.43,-.12,)|
CN1CCN(CC1)c1cc(F)c2c3nc(N)nn3c(Cc3ccc4OCOc4c3)nc2c1
CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
CN1CCN(CC1)c1ccc(Nc2ncc(Br)c(NCC3CCCO3)n2)cc1
CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)Nc3c(F)cccc3Cl)c(NCC3CCCO3)n2)cc1
CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(NS(=O)(=O)C(C)(C)C)c3)n2)c(OC2CCC2)c1
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(NCC3CCCO3)n2)cc1
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(NC[C@@H]3CCCO3)n2)cc1 |r|
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(NC[C@H]3CCCO3)n2)cc1 |r|
CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3cccc(NS(=O)(=O)C(C)(C)C)c3)n2)c(OC2CCC2)c1
CN1CCN(CC1)c1ccc(Nc2ncc3NC(=O)Nc4cc(C)ccc4-c3n2)cc1
CN1CCN(CC1)c1ccc(Nc2ncc3NC(=O)c4ccccc4N(C)c3n2)c(C)c1
CN1CCN(CC1)c1ccc(Nc2ncc3NC(=O)c4ccccc4N(C)c3n2)c(Cl)c1
CN1CCN(CC1)c1ccc(Nc2ncc3NC(=O)c4ccccc4N(C)c3n2)cc1
CN1CCN(CC1)c1ccc(Nc2ncc3NC(=O)c4ccccc4N(C)c3n2)cc1C
CN1CCN(CC1)c1ccc(Nc2ncc3NC(=O)c4ccccc4N(C)c3n2)cc1Cl
CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(CCO)c4-c3n2)C(N)=O)c1
CN1CCN(CC1)c1ccc(cc1)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
CN1CCN(CC1)c1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(C)c(c1)N1Cc2cnc(Nc3ccc(C)nc3)nc2N(C)C1=O
CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(F)cccc2[nH]c1=O
CN1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc23)CC1
CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(cn23)-c2cccc(Cl)c2)C2CCCCC2)CC1 |r|
CN1CCN(C[C@H]2CC[C@@H](CC2)c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)CC1 |r,wU:9.12,wD:6.5,(-3.72,-10.52,;-2.63,-9.43,;-3.03,-7.94,;-1.94,-6.85,;-.46,-7.25,;.63,-6.16,;.23,-4.67,;1.32,-3.58,;.92,-2.1,;-.56,-1.7,;-1.65,-2.79,;-1.25,-4.27,;-.96,-.21,;-.06,1.04,;-.96,2.28,;-.56,3.77,;.92,4.17,;1.32,5.66,;.23,6.74,;.63,8.23,;2.12,8.63,;3.21,7.54,;4.7,7.94,;5.09,9.43,;4.01,10.52,;2.52,10.12,;-1.25,6.35,;-1.65,4.86,;-2.43,1.81,;-3.76,2.58,;-3.76,4.12,;-5.09,1.81,;-5.09,.27,;-3.76,-.5,;-2.43,.27,;-.06,-8.74,;-1.15,-9.83,)|
CN1CCN(Cc2ccc(cc2)-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)CC1
CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nc(cs3)-c3cccnc3)c2)CC1
CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(c2)N2Cc3cnc(Nc4ccc(C)nc4)nc3N(C)C2=O)CC1
CN1CCOc2cc(ccc12)-c1oc2ncnc(NCCN3CCNCC3)c2c1-c1ccccc1
CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
CN1CCc2cc(Nc3ccc(Nc4ncc5NC(=O)c6ccccc6N(C)c5n4)cc3)ccc2C1
CN1CCc2ccc(Nc3ccc(Nc4ncc5NC(=O)c6ccccc6N(C)c5n4)cc3)cc2C1
CN1Cc2ccc(Nc3ccc(Nc4ncc5NC(=O)c6ccccc6N(C)c5n4)cc3)cc2C1
CN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(cc3)N3CCC(O)CC3)nc12
CNC(=O)[C@H]1CC[C@@H](CC1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:7.10,wD:4.3,(2.52,-9.28,;2.12,-7.79,;.63,-7.4,;-.46,-8.48,;.23,-5.91,;1.32,-4.82,;.92,-3.33,;-.56,-2.93,;-1.65,-4.02,;-1.25,-5.51,;-.96,-1.45,;-.06,-.2,;-.96,1.05,;-.56,2.53,;.92,2.93,;1.32,4.42,;.23,5.51,;.63,7,;2.12,7.4,;3.21,6.31,;4.7,6.7,;5.09,8.19,;4.01,9.28,;2.52,8.88,;-1.25,5.11,;-1.65,3.62,;-2.43,.57,;-3.76,1.34,;-3.76,2.88,;-5.09,.57,;-5.09,-.97,;-3.76,-1.74,;-2.43,-.97,)|
CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3N(CCc3cc2OC)C(=O)CN(C)C)nc2[nH]ccc12
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
CNC(=O)c1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
CNC(=O)c1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
CNC(=O)c1ccc(cc1F)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1
CNC(=O)c1nn(C)c-2c1CCc1cnc(NC3CCN(CC3)C(=O)C3CCN(CC3)S(C)(=O)=O)nc-21
CNC[C@H]1CC[C@@H](CC1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:6.9,wD:3.2,(-1.94,-8.48,;-.46,-8.88,;.63,-7.79,;.23,-6.31,;1.32,-5.22,;.92,-3.73,;-.56,-3.33,;-1.65,-4.42,;-1.25,-5.91,;-.96,-1.84,;-.06,-.6,;-.96,.65,;-.56,2.14,;.92,2.53,;1.32,4.02,;.23,5.11,;.63,6.6,;2.12,7,;3.21,5.91,;4.7,6.31,;5.09,7.79,;4.01,8.88,;2.52,8.48,;-1.25,4.71,;-1.65,3.22,;-2.43,.17,;-3.76,.94,;-3.76,2.48,;-5.09,.17,;-5.09,-1.37,;-3.76,-2.14,;-2.43,-1.37,)|
CNS(=O)(=O)c1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
CNS(=O)(=O)c1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
COC(=O)[C@H]1CC[C@@H](CC1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:7.10,wD:4.3,(1.7,-8.5,;1.3,-7.01,;-.19,-6.61,;-1.28,-7.7,;-.59,-5.12,;.5,-4.04,;.1,-2.55,;-1.39,-2.15,;-2.47,-3.24,;-2.08,-4.73,;-1.78,-.66,;-.88,.58,;-1.78,1.83,;-1.01,3.16,;.53,3.16,;1.3,4.5,;.53,5.83,;1.3,7.16,;2.84,7.16,;3.61,5.83,;5.15,5.83,;5.92,7.16,;5.15,8.5,;3.61,8.5,;-1.01,5.83,;-1.78,4.5,;-3.25,1.35,;-4.58,2.12,;-4.58,3.66,;-5.92,1.35,;-5.92,-.19,;-4.58,-.96,;-3.25,-.19,)|
COC(=O)[C@H]1CC[C@@H](CC1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnn12 |r,wU:7.10,wD:4.3,(2.52,-9.28,;2.12,-7.79,;.63,-7.4,;-.46,-8.48,;.23,-5.91,;1.32,-4.82,;.92,-3.33,;-.56,-2.93,;-1.65,-4.02,;-1.25,-5.51,;-.96,-1.45,;-.06,-.2,;-.96,1.05,;-.56,2.53,;.92,2.93,;1.32,4.42,;.23,5.51,;.63,7,;2.12,7.4,;3.21,6.31,;4.7,6.7,;5.09,8.19,;4.01,9.28,;2.52,8.88,;-1.25,5.11,;-1.65,3.62,;-2.43,.57,;-3.76,1.34,;-3.76,2.88,;-5.09,.57,;-5.09,-.97,;-3.76,-1.74,;-2.43,-.97,)|
COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
COC(=O)c1cccc(Oc2ccc(cc2)-c2nc(C3CCC3)n3ccnc(N)c23)c1
COC(C)(C)CCn1nc(Nc2c(C)cc(C)cc2C)c2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc12
COC(C)(C)CCn1nc(Nc2c(C)cc(C)cc2C)c2cnc(Nc3ccccc3)nc12
COC(C)(C)CCn1nc(Nc2c(C)cc(F)cc2C)c2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc12
COC(C)(C)CCn1nc(Nc2c(C)cc(F)cc2C)c2cnc(Nc3ccccc3)nc12
COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)nc12
COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc12
COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc12
COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(cc3)N3CCNCC3)nc12
COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccccc3)nc12
COC(C)(C)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc12
COC(C)(C)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccc(cc3)N3CCNCC3)nc12
COC(C)(C)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc12
COC(C)(C)CCn1nc(Nc2ccccc2)c2cnc(Nc3ccc(cc3)N3CCN(C)CC3)nc12
COC(C)(C)CCn1nc(Nc2ccccc2)c2cnc(Nc3ccccc3)nc12
COCC(=O)NC\C=C\c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
COCCOc1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12
COC[C@H]1C[C@H](C1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:5.7,3.2,(-.29,-9.19,;-.69,-7.7,;.4,-6.61,;-0,-5.13,;-1.33,-4.36,;-.56,-3.02,;.77,-3.79,;-.96,-1.54,;-.06,-.29,;-.96,.96,;-.56,2.44,;.92,2.84,;1.32,4.33,;.23,5.42,;.63,6.91,;2.12,7.3,;3.21,6.22,;4.7,6.61,;5.09,8.1,;4.01,9.19,;2.52,8.79,;-1.25,5.02,;-1.65,3.53,;-2.43,.48,;-3.76,1.25,;-3.76,2.79,;-5.09,.48,;-5.09,-1.06,;-3.76,-1.83,;-2.43,-1.06,)|
CON(C)C(=O)c1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12
CON(C)C(=O)c1ccc(cc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:15.15,17.19,wD:17.18,(-1.55,7.17,;-.46,6.09,;1.03,6.48,;1.43,7.97,;2.12,5.4,;3.61,5.79,;1.72,3.91,;2.81,2.82,;2.41,1.33,;.92,.93,;-.17,2.02,;.23,3.51,;.53,-.55,;1.43,-1.8,;.53,-3.05,;.92,-4.53,;2.26,-5.3,;1.49,-6.64,;2.82,-7.41,;.72,-7.97,;.15,-5.87,;-.94,-2.57,;-2.27,-3.34,;-3.61,-2.57,;-3.61,-1.03,;-2.27,-.26,;-2.27,1.28,;-.94,-1.03,)|
CONC(=O)c1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12
CONC(=O)c1ccc(cc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:14.14,16.18,wD:16.17,(.34,8.52,;1.43,7.43,;1.03,5.94,;2.12,4.85,;3.61,5.25,;1.72,3.36,;2.81,2.27,;2.41,.79,;.92,.39,;-.17,1.48,;.23,2.96,;.53,-1.1,;1.43,-2.35,;.53,-3.59,;.92,-5.08,;2.26,-5.85,;1.49,-7.18,;2.82,-7.95,;.72,-8.52,;.15,-6.41,;-.94,-3.12,;-2.27,-3.89,;-3.61,-3.12,;-3.61,-1.58,;-2.27,-.81,;-2.27,.73,;-.94,-1.58,)|
CO[C@@H]1CCC[C@@H]1CNc1ncnc2[nH]c(c(-c3ccccc3)c12)-c1ccc(OCCN(C)C)cc1 |r|
CO[C@@H]1CCC[C@H]1CNc1ncnc2[nH]c(c(-c3ccccc3)c12)-c1ccc(OCCN(C)C)cc1 |r|
CO[C@@H]1CC[C@H]1CNc1ncnc2[nH]c(c(-c3ccccc3)c12)-c1ccc(OCCN(C)C)cc1 |r|
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r|
CO\N=C(/c1ccccc1)c1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12
CO\N=C(/c1ccccc1)c1ccc(cc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:19.20,21.24,wD:21.23,(-1.15,8.52,;-.06,7.43,;-.46,5.94,;.63,4.85,;2.12,5.25,;3.21,4.16,;4.7,4.56,;5.09,6.05,;4.01,7.14,;2.52,6.74,;.23,3.36,;1.32,2.27,;.92,.79,;-.56,.39,;-1.65,1.48,;-1.25,2.96,;-.96,-1.1,;-.06,-2.35,;-.96,-3.59,;-.56,-5.08,;.77,-5.85,;-0,-7.18,;1.33,-7.95,;-.77,-8.52,;-1.33,-6.41,;-2.43,-3.12,;-3.76,-3.89,;-5.09,-3.12,;-5.09,-1.58,;-3.76,-.81,;-3.76,.73,;-2.43,-1.58,)|
COc1c(Cl)cc2c3ccncc3[nH]c2c1NC(=O)c1cccnc1C
COc1c(Nc2ncc(C)c(Nc3cccc(NS(=O)(=O)C(C)(C)C)c3)n2)ccc(N2CCN(C)CC2)c1F
COc1c(Nc2ncc(Cl)c(N[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3C(N)=O)n2)ccc2CC[C@@H](CCc12)N1CCOCC1 |r,c:16|
COc1cc(-c2nc(C3CCC3)n3ccnc(N)c23)c(C)cc1Oc1ccccc1
COc1cc(-c2nc(C3CCC3)n3ccnc(N)c23)c(F)cc1Oc1ccccc1
COc1cc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)c(C)cc1Oc1ccccc1 |r,wU:8.7,10.11,wD:10.10,(-2.34,4.05,;-.8,4.05,;.29,2.96,;-.11,1.48,;.98,.39,;.58,-1.1,;1.48,-2.35,;.58,-3.59,;.98,-5.08,;2.31,-5.85,;1.54,-7.18,;2.87,-7.95,;.77,-8.52,;.21,-6.41,;-.89,-3.12,;-2.22,-3.89,;-3.55,-3.12,;-3.55,-1.58,;-2.22,-.81,;-2.22,.73,;-.89,-1.58,;2.46,.79,;3.55,-.3,;2.86,2.27,;1.77,3.36,;2.17,4.85,;1.08,5.94,;1.48,7.43,;.39,8.52,;-1.09,8.12,;-1.49,6.63,;-.4,5.54,)|
COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
COc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc(C)c(Nc2ccc(NS(=O)(=O)C(C)(C)C)cc2)n1
COc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc(C)c(Nc2ccc(NS(C)(=O)=O)cc2)n1
COc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc(C)c(Nc2cccc(NS(=O)(=O)C(C)(C)C)c2)n1
COc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc2NC(=O)Nc3cc(C)ccc3-c2n1
COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
COc1cc(Nc2ncc(C)c(Nc3ccc(NS(=O)(=O)C(C)(C)C)cc3)n2)ccc1N1CCN(C)CC1
COc1cc(Nc2ncc(C)c(Nc3cccc(NS(=O)(=O)C(C)(C)C)c3)n2)ccc1-c1cnn(C)c1
COc1cc(Nc2ncc(Cl)c(Nc3ccc(NS(=O)(=O)C(C)(C)C)cc3)n2)ccc1N1CCN(C)CC1
COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
COc1cc(Nc2ncc3NC(=O)Nc4cc(C)ccc4-c3n2)ccc1N1CCN(C)CC1
COc1cc(Nc2ncc3NC(=O)c4ccccc4N(C)c3n2)ccc1C1CCN(C)CC1
COc1cc(Nc2ncc3NC(=O)c4ccccc4N(C)c3n2)ccc1N1CCN(C)CC1
COc1cc(Nc2ncc3NC(=O)c4ccccc4N(C)c3n2)ccc1N1CCN(CCO)CC1
COc1cc(Nc2ncc3NC(=O)c4ccccc4N(C)c3n2)ccc1N1C[C@H](C)N[C@H](C)C1 |r|
COc1cc(Oc2ccccc2)ccc1-c1nc(-c2cc[nH]n2)n2ccnc(N)c12
COc1cc(Oc2ccccc2)ccc1-c1nc(C2CCC2)n2ccnc(N)c12
COc1cc(Oc2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:18.19,20.23,wD:20.22,(2.01,-1.15,;2.01,.39,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,)|
COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
COc1cc(cc(F)c1Nc1ncc2NC(=O)Nc3cc(C)ccc3-c2n1)N1CCN(C)CC1
COc1cc(cc(OC)c1OC)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
COc1cc(cc(OC)c1Oc1ccccc1)-c1nc(C2CCC2)n2ccnc(N)c12
COc1cc(cc(OC)c1Oc1ccccc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:20.21,22.25,wD:22.24,(-3.83,4.35,;-2.34,4.74,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;.92,1.48,;1.32,2.96,;2.81,3.36,;3.9,2.27,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,)|
COc1cc(ccc1-c1nc(C2CCC2)n2ccnc(N)c12)C(=O)c1ccccc1
COc1cc(ccc1-c1nc(C2CCC2)n2ccnc(N)c12)C(C)(O)c1ccccc1
COc1cc(ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12)C(=O)c1ccccc1 |r,wU:11.11,13.15,wD:13.14,(1.61,-1.1,;2.01,.39,;.92,1.48,;1.32,2.96,;.23,4.05,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,;.63,5.54,;-.46,6.63,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,)|
COc1cc(ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12)C(C)(O)c1ccccc1 |r,wU:11.11,13.15,wD:13.14,(1.61,-1.1,;2.01,.39,;.92,1.48,;1.32,2.96,;.23,4.05,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,;.63,5.54,;-.91,5.54,;.23,7.03,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,)|
COc1cc(ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ncnc(N)c12)C(=O)c1ccccc1 |r,wU:11.11,13.15,wD:13.14,(3.5,.79,;2.01,.39,;.92,1.48,;1.32,2.96,;.23,4.05,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,;.63,5.54,;-.46,6.63,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,)|
COc1cc(ccc1C(=O)c1ccccc1)-c1nc(-c2ccc(cc2)N2CCN(C)CC2)n2ccnc(N)c12
COc1cc(ccc1C(=O)c1ccccc1)-c1nc(C2CCC2)n2ccnc(N)c12
COc1cc(ccc1C(=O)c1ccccc1)-c1nc(C2CCC2)n2ncnc(N)c12
COc1cc(ccc1C(=O)c1ccccc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:19.20,21.24,wD:21.23,(-3.88,4.74,;-2.34,4.74,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;-.46,6.63,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,)|
COc1cc(ccc1C(=O)c1ccccc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ncnc(N)c12 |r,wU:19.20,21.24,wD:21.23,(-3.88,4.74,;-2.34,4.74,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;-.46,6.63,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,)|
COc1cc(ccc1C(C)(O)c1ccccc1)-c1nc(C2CCC2)n2ccnc(N)c12
COc1cc(ccc1N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1)C#N
COc1cc(ccc1Nc1ncc(C)c(Nc2ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c2)n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc(C)c(Nc2ccc(NS(=O)(=O)C(C)(C)C)cc2)n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc(C)c(Nc2cccc(NS(=O)(=O)C(C)(C)C)c2)n1)-c1cnn(C)c1
COc1cc(ccc1Nc1ncc(C)c(Nc2cccc(NS(=O)(=O)C(C)(C)C)c2)n1)-n1cccn1
COc1cc(ccc1Nc1ncc(C)c(Nc2cccc(NS(=O)(=O)C(C)(C)C)c2)n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc(C)c(Nc2cccc(NS(=O)(=O)C(C)(C)C)c2)n1)N1CCN(CC1)C(C)=O
COc1cc(ccc1Nc1ncc(Cl)c(NCCc2c(F)cccc2Cl)n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc(Cl)c(NC[C@H]2CCCO2)n1)N1CCN(C)CC1 |r|
COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccc(NS(=O)(=O)C(C)(C)C)cc2)n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccc(NS(C)(=O)=O)cc2)n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2N(C)C(=O)Nc3ccccc3-c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2N(C)C(=O)c3ccccc3N(C)c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)N(C)c3ccccc3-c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)Nc3c(C)cccc3-c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)Nc3c(F)cccc3-c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)Nc3cc(C)ccc3-c2n1)C1CCCCN1C
COc1cc(ccc1Nc1ncc2NC(=O)Nc3cc(C)ccc3-c2n1)C1CCCN(C)C1
COc1cc(ccc1Nc1ncc2NC(=O)Nc3cc(C)ccc3-c2n1)C1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)Nc3cc(C)ccc3-c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)Nc3cc(C)ccc3-c2n1)N1CCN(CCO)CC1
COc1cc(ccc1Nc1ncc2NC(=O)Nc3cc(C)ccc3-c2n1)N1C[C@H](C)N[C@H](C)C1 |r|
COc1cc(ccc1Nc1ncc2NC(=O)Nc3cc(F)ccc3-c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)Nc3cc(ccc3-c2n1)C1CC1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)Nc3ccc(C)cc3-c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)Nc3ccc(F)cc3-c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)Nc3cccc(C)c3-c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)Nc3ccccc3-c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)c3c(C)cccc3N(C)c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)c3c(F)cccc3N(C)c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)c3cc(C)ccc3N(C)c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)c3cc(F)ccc3N(C)c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)c3cc(ccc3N(C)c2n1)C#N)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)c3ccc(C)cc3N(C)c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)c3ccc(F)cc3N(C)c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)c3ccc(cc3N(C)c2n1)C#N)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)c3cccc(C)c3N(C)c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)c3cccc(F)c3N(C)c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)c3ccccc3N(C)c2n1)C1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)c3ccccc3N(C)c2n1)C1CCN(CCO)CC1
COc1cc(ccc1Nc1ncc2NC(=O)c3ccccc3N(C)c2n1)N1CCC(O)CC1
COc1cc(ccc1Nc1ncc2NC(=O)c3ccccc3N(C)c2n1)N1CCN(C)CC1
COc1cc(ccc1Nc1ncc2NC(=O)c3ccccc3N(C)c2n1)N1CCN(CCO)CC1
COc1cc(ccc1Nc1ncc2NC(=O)c3ccccc3N(C)c2n1)N1CCOCC1
COc1cc(ccc1Nc1ncc2NC(=O)c3ccccc3N(C)c2n1)N1C[C@H](C)N[C@H](C)C1 |r|
COc1cc(ccc1OCCN1CCCCC1)-c1oc2ncnc(NCCN3CCNCC3)c2c1-c1ccccc1
COc1cc(ccc1OCCN1CCCCC1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1
COc1cc(ccc1Oc1cccc(C)c1)-c1nc(C2CCC2)n2ccnc(N)c12
COc1cc(ccc1Oc1cccc(C)c1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:19.20,21.24,wD:21.23,(-1.94,5.49,;-2.34,4,;-1.25,2.91,;-1.65,1.42,;-.56,.33,;.92,.73,;1.32,2.22,;.23,3.31,;.63,4.8,;2.12,5.2,;3.21,4.11,;4.7,4.51,;5.09,5.99,;4.01,7.08,;4.4,8.57,;2.52,6.68,;-.96,-1.15,;-.06,-2.4,;-.96,-3.64,;-.56,-5.13,;.77,-5.9,;-0,-7.24,;1.33,-8.01,;-.77,-8.57,;-1.33,-6.47,;-2.43,-3.17,;-3.76,-3.94,;-5.09,-3.17,;-5.09,-1.63,;-3.76,-.86,;-3.76,.68,;-2.43,-1.63,)|
COc1cc(ccc1Oc1cccc(F)c1)-c1nc(C2CCC2)n2ccnc(N)c12
COc1cc(ccc1Oc1cccc(F)c1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:19.20,21.24,wD:21.23,(-1.94,5.49,;-2.34,4,;-1.25,2.91,;-1.65,1.42,;-.56,.33,;.92,.73,;1.32,2.22,;.23,3.31,;.63,4.8,;2.12,5.2,;3.21,4.11,;4.7,4.51,;5.09,5.99,;4.01,7.08,;4.4,8.57,;2.52,6.68,;-.96,-1.15,;-.06,-2.4,;-.96,-3.64,;-.56,-5.13,;.77,-5.9,;-0,-7.24,;1.33,-8.01,;-.77,-8.57,;-1.33,-6.47,;-2.43,-3.17,;-3.76,-3.94,;-5.09,-3.17,;-5.09,-1.63,;-3.76,-.86,;-3.76,.68,;-2.43,-1.63,)|
COc1cc(ccc1Oc1ccccc1)-c1nc(-c2cc[nH]n2)n2ccnc(N)c12
COc1cc(ccc1Oc1ccccc1)-c1nc(C2CCC2)n2ccnc(N)c12
COc1cc(ccc1Oc1ccccc1)-c1nc(C2CCC2)n2ncnc(N)c12
COc1cc(ccc1Oc1ccccc1)-c1nc([C@H]2CC[C@H](CN)CC2)n2ccnc(N)c12 |r,wU:21.23,wD:18.19,(-3.83,5.4,;-2.34,5.8,;-1.25,4.71,;-1.65,3.22,;-.56,2.14,;.92,2.53,;1.32,4.02,;.23,5.11,;.63,6.6,;2.12,7,;3.21,5.91,;4.7,6.31,;5.09,7.79,;4.01,8.88,;2.52,8.48,;-.96,.65,;-.06,-.6,;-.96,-1.84,;-.56,-3.33,;-1.65,-4.42,;-1.25,-5.91,;.23,-6.31,;.63,-7.79,;-.46,-8.88,;1.32,-5.22,;.92,-3.73,;-2.43,-1.37,;-3.76,-2.14,;-5.09,-1.37,;-5.09,.17,;-3.76,.94,;-3.76,2.48,;-2.43,.17,)|
COc1cc(ccc1Oc1ccccc1)-c1nc([C@H]2CC[C@H](CNC(=O)OCc3ccccc3)CC2)n2ccnc(N)c12 |r,wU:21.23,wD:18.19,(3.3,6.16,;2.21,7.25,;.72,6.85,;.33,5.36,;-1.16,4.96,;-2.25,6.05,;-1.85,7.54,;-.36,7.94,;.03,9.43,;1.52,9.83,;2.61,8.74,;4.1,9.14,;4.5,10.62,;3.41,11.71,;1.92,11.31,;-1.56,3.48,;-.66,2.23,;-1.56,.99,;-1.16,-.5,;-2.25,-1.59,;-1.85,-3.08,;-.36,-3.48,;.03,-4.96,;-1.06,-6.05,;-.66,-7.54,;-1.75,-8.63,;.83,-7.94,;1.23,-9.43,;2.72,-9.83,;3.12,-11.31,;4.6,-11.71,;5.69,-10.62,;5.29,-9.14,;3.81,-8.74,;.72,-2.39,;.33,-.9,;-3.02,1.46,;-4.36,.69,;-5.69,1.46,;-5.69,3,;-4.36,3.77,;-4.36,5.31,;-3.02,3,)|
COc1cc(ccc1Oc1ccccc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:18.19,20.23,wD:20.22,(4.27,3.7,;4.27,2.16,;2.94,1.39,;2.17,.06,;.63,.06,;-.14,1.39,;.63,2.73,;2.17,2.73,;2.94,4.06,;2.54,5.55,;3.63,6.64,;3.23,8.12,;1.74,8.52,;.65,7.43,;1.05,5.95,;-.14,-1.28,;.76,-2.52,;-.14,-3.77,;.26,-5.25,;1.35,-6.34,;.26,-7.43,;1.35,-8.52,;-.83,-8.52,;-.83,-6.34,;-1.61,-3.29,;-2.94,-4.06,;-4.27,-3.29,;-4.27,-1.75,;-2.94,-.98,;-2.94,.56,;-1.61,-1.75,)|
COc1cc(ccc1Oc1ccccc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ncnc(N)c12 |r,wU:18.19,20.23,wD:20.22,(-1.94,6.23,;-2.34,4.74,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,)|
COc1cc(ccc1Oc1ccccc1C)-c1nc(C2CCC2)n2ccnc(N)c12
COc1cc(ccc1Oc1ccccc1C)-c1nc(C2CCC2)n2ncnc(N)c12
COc1cc(ccc1Oc1ccccc1C)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:19.20,21.24,wD:21.23,(-1.94,5.89,;-2.34,4.4,;-1.25,3.31,;-1.65,1.82,;-.56,.73,;.92,1.13,;1.32,2.62,;.23,3.71,;.63,5.2,;2.12,5.59,;3.21,4.51,;4.7,4.9,;5.09,6.39,;4.01,7.48,;2.52,7.08,;1.43,8.17,;-.96,-.75,;-.06,-2,;-.96,-3.25,;-.56,-4.73,;.77,-5.5,;-0,-6.84,;1.33,-7.61,;-.77,-8.17,;-1.33,-6.07,;-2.43,-2.77,;-3.76,-3.54,;-5.09,-2.77,;-5.09,-1.23,;-3.76,-.46,;-3.76,1.08,;-2.43,-1.23,)|
COc1cc(ccc1Oc1ccccc1Cl)-c1nc(C2CCC2)n2ccnc(N)c12
COc1cc(ccc1Oc1ccccc1F)-c1nc(C2CCC2)n2ccnc(N)c12
COc1cc(ccc1Sc1ccccc1)-c1nc(C2CCC2)n2ccnc(N)c12
COc1cc(ncc1C#N)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
COc1cc2CCN(C)Cc2cc1Nc1ccc(Nc2ncc3NC(=O)c4ccccc4N(C)c3n2)cc1
COc1cc2CCN(C)Cc2cc1Nc1ncc2NC(=O)Nc3cc(C)ccc3-c2n1
COc1cc2CN(C)CCc2cc1Nc1ccc(Nc2ncc3NC(=O)c4ccccc4N(C)c3n2)cc1
COc1cc2CN(C)CCc2cc1Nc1ncc2NC(=O)Nc3cc(C)ccc3-c2n1
COc1cc2CN(C)Cc2cc1Nc1ccc(Nc2ncc3NC(=O)c4ccccc4N(C)c3n2)cc1
COc1cc2CN(C)Cc2cc1Nc1ncc2NC(=O)Nc3cc(C)ccc3-c2n1
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)NC4=CCC(F)C=C4)cc3F)ccnc2cc1OCCCN1CCOCC1 |c:26,t:21|
COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
COc1ccc(Oc2ccc(cc2)-c2nc(C3CCC3)n3ccnc(N)c23)cc1
COc1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
COc1ccc(cc1)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
COc1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
COc1ccc(cc1Nc1ccc(Nc2ncc3NC(=O)c4ccccc4N(C)c3n2)cc1)N1CCN(C)CC1
COc1ccc(cc1OCc1ccccc1)-c1nc(C2CCC2)n2ccnc(N)c12
COc1ccc(nn1)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
COc1ccc-2c(NC(=O)Nc3cnc(Nc4ccc(cc4OC)N4CCN(C)CC4)nc-23)c1
COc1cccc(F)c1Oc1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12
COc1cccc(F)c1Oc1ccc(cc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:19.20,21.24,wD:21.23,(1.83,8.91,;1.43,7.43,;2.52,6.34,;4.01,6.74,;5.09,5.65,;4.7,4.16,;3.21,3.76,;2.81,2.27,;2.12,4.85,;.63,4.45,;.23,2.96,;1.32,1.88,;.92,.39,;-.56,-.01,;-1.65,1.08,;-1.25,2.57,;-.96,-1.5,;-.06,-2.74,;-.96,-3.99,;-.56,-5.48,;.77,-6.25,;-0,-7.58,;1.33,-8.35,;-.77,-8.91,;-1.33,-6.81,;-2.43,-3.51,;-3.76,-4.28,;-5.09,-3.51,;-5.09,-1.97,;-3.76,-1.2,;-3.76,.34,;-2.43,-1.97,)|
COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1
COc1cccc(Oc2ccc(cc2)-c2nc(C3CCC3)n3ccnc(N)c23)c1
COc1cccc(c1)-c1c([nH]c2ncnc(NC[C@@H]3CCCO3)c12)-c1ccc(OCCN2CCCC2)cc1 |r|
COc1cccc(c1)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
COc1ccccc1CCNc1nc(Nc2ccc(cc2OC)N2CCN(C)CC2)ncc1Cl
COc1ccccc1Oc1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12
CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
CS(=O)(=O)c1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
CS(=O)(=O)c1ccc(nc1)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1 |(-12.18,1.86,;-10.84,1.09,;-9.51,1.86,;-9.51,3.4,;-8.18,4.17,;-6.84,3.4,;-6.84,1.86,;-5.51,1.08,;-4.18,1.85,;-4.18,3.39,;-2.84,4.16,;-1.51,3.4,;-.18,4.17,;1.16,3.4,;2.49,4.17,;2.49,5.71,;1.16,6.48,;3.83,6.48,;5.16,5.71,;5.16,4.17,;3.83,3.39,;3.83,1.85,;1.16,1.86,;2.49,1.09,;-.18,1.09,;-.18,-.45,;-1.51,1.86,;-2.84,1.08,;-8.18,1.08,)|
CSc1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
C[C@@H](Nc1ccc2[nH]nc(\C=C\c3ccccn3)c2c1)c1cc(F)cc(F)c1 |r|
C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
C[C@@H](Oc1cc(cnc1N)-c1sc(nc1C)[C@](C)(O)CO)c1cc(F)ccc1-n1nccn1 |r|
C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(CN3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(C(=O)c3ccccc3)c(Cl)c2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;-.46,6.63,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-2.34,4.74,;-1.65,2.17,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(C(=O)c3ccccc3)c(F)c2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;-.46,6.63,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-2.34,4.74,;-1.65,2.17,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(C(=O)c3ccccc3)c(F)c2)c2c(N)ncnn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;-.46,6.63,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-2.34,4.74,;-1.65,2.17,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(C(=O)c3ccccc3)c(N)c2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(2.48,-7.95,;1.14,-7.18,;.37,-8.52,;1.91,-5.85,;.58,-5.08,;-.19,-6.41,;.18,-3.59,;1.09,-2.35,;.18,-1.1,;.58,.39,;-.51,1.48,;-.11,2.96,;1.38,3.36,;1.77,4.85,;3.26,5.25,;.69,5.94,;1.08,7.43,;-.01,8.52,;-1.49,8.12,;-1.89,6.63,;-.8,5.54,;2.46,2.27,;3.95,2.67,;2.07,.79,;-1.28,-1.58,;-2.62,-.81,;-2.62,.73,;-3.95,-1.58,;-3.95,-3.12,;-2.62,-3.89,;-1.28,-3.12,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(C(=O)c3ccccc3)c(c2)[N+]([O-])=O)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.93,-7.95,;.6,-7.18,;-.17,-8.52,;1.37,-5.85,;.03,-5.08,;-.74,-6.41,;-.36,-3.59,;.54,-2.35,;-.36,-1.1,;.03,.39,;-1.06,1.48,;-.66,2.96,;.83,3.36,;1.23,4.85,;2.72,5.25,;.14,5.94,;.54,7.43,;-.55,8.52,;-2.04,8.12,;-2.44,6.63,;-1.35,5.54,;1.92,2.27,;1.52,.79,;3.41,2.67,;4.5,1.58,;3.81,4.16,;-1.83,-1.58,;-3.16,-.81,;-3.16,.73,;-4.5,-1.58,;-4.5,-3.12,;-3.16,-3.89,;-1.83,-3.12,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(C(=O)c3ccccc3)c3ccccc23)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(-1.59,-7.04,;-.82,-5.71,;.51,-6.48,;-.05,-4.38,;-1.39,-3.61,;-2.16,-4.94,;-1.78,-2.12,;-.88,-.87,;-1.78,.37,;-1.01,1.71,;-1.78,3.04,;-1.01,4.38,;.53,4.38,;1.3,5.71,;.53,7.04,;2.84,5.71,;3.61,4.38,;5.15,4.38,;5.92,5.71,;5.15,7.04,;3.61,7.04,;1.3,3.04,;2.84,3.04,;3.61,1.71,;2.84,.37,;1.3,.37,;.53,1.71,;-3.25,-.1,;-4.58,.67,;-4.58,2.21,;-5.92,-.1,;-5.92,-1.64,;-4.58,-2.41,;-3.25,-1.64,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(CC3CCCCO3)cc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-1.65,2.17,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(CC3CCCO3)cc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.58,-7.05,;.24,-6.28,;-.53,-7.62,;1.01,-4.95,;-.32,-4.18,;-1.09,-5.51,;-.72,-2.69,;.18,-1.44,;-.72,-.2,;-.32,1.29,;1.17,1.69,;1.56,3.18,;.47,4.26,;.87,5.75,;2.36,6.15,;3.61,5.25,;4.85,6.15,;4.38,7.62,;2.84,7.62,;-1.01,3.87,;-1.41,2.38,;-2.19,-.67,;-3.52,.1,;-3.52,1.64,;-4.85,-.67,;-4.85,-2.21,;-3.52,-2.98,;-2.19,-2.21,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Cc3ccccc3)cc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-1.65,2.17,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Cc3ccccc3)cc2)c2c(N)ncnn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-1.65,2.17,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Nc3ccccc3)cc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(-.77,-7.75,;-0,-6.42,;.4,-7.9,;.77,-5.08,;-.56,-4.31,;-1.33,-5.65,;-.96,-2.82,;-.06,-1.58,;-.96,-.33,;-.56,1.16,;.92,1.55,;1.32,3.04,;.23,4.13,;.63,5.62,;2.12,6.02,;3.21,4.93,;4.7,5.33,;5.09,6.81,;4.01,7.9,;2.52,7.5,;-1.25,3.73,;-1.65,2.24,;-2.43,-.81,;-3.76,-.04,;-3.76,1.5,;-5.09,-.81,;-5.09,-2.35,;-3.76,-3.12,;-2.43,-2.35,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Nc3ccccc3)cc2)c2c(N)ncnn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-1.65,2.17,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(OC3CCCCO3)cc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;2.52,7.43,;4.01,7.83,;5.09,6.74,;4.7,5.25,;3.21,4.85,;-1.25,3.65,;-1.65,2.17,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(OC3CCCNC3)cc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;2.52,7.43,;4.01,7.83,;5.09,6.74,;4.7,5.25,;3.21,4.85,;-1.25,3.65,;-1.65,2.17,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(OC3CCOC3)cc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.58,-7.05,;.24,-6.28,;-.53,-7.62,;1.01,-4.95,;-.32,-4.18,;-1.09,-5.51,;-.72,-2.69,;.18,-1.44,;-.72,-.2,;-.32,1.29,;1.17,1.69,;1.56,3.18,;.47,4.26,;.87,5.75,;2.36,6.15,;3.61,5.25,;4.85,6.15,;4.38,7.62,;2.84,7.62,;-1.01,3.87,;-1.41,2.38,;-2.19,-.67,;-3.52,.1,;-3.52,1.64,;-4.85,-.67,;-4.85,-2.21,;-3.52,-2.98,;-2.19,-2.21,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(OC3CCOCC3)cc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-1.65,2.17,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(OCC(F)(F)F)c(F)c2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.88,-7.61,;.54,-6.84,;-.23,-8.17,;1.31,-5.5,;-.02,-4.73,;-.79,-6.07,;-.42,-3.25,;.49,-2,;-.42,-.75,;-.02,.73,;-1.11,1.82,;-.71,3.31,;.78,3.71,;1.18,5.2,;2.66,5.59,;3.06,7.08,;4.55,7.48,;1.97,8.17,;4.15,5.99,;1.87,2.62,;3.35,3.02,;1.47,1.13,;-1.88,-1.23,;-3.22,-.46,;-3.22,1.08,;-4.55,-1.23,;-4.55,-2.77,;-3.22,-3.54,;-1.88,-2.77,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Oc3c(F)cccc3F)cc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.61,;-0,-6.84,;-.77,-8.17,;.77,-5.5,;-.56,-4.73,;-1.33,-6.07,;-.96,-3.25,;-.06,-2,;-.96,-.75,;-.56,.73,;.92,1.13,;1.32,2.62,;.23,3.71,;.63,5.2,;2.12,5.59,;2.52,7.08,;1.43,8.17,;4.01,7.48,;5.09,6.39,;4.7,4.9,;3.21,4.51,;2.81,3.02,;-1.25,3.31,;-1.65,1.82,;-2.43,-1.23,;-3.76,-.46,;-3.76,1.08,;-5.09,-1.23,;-5.09,-2.77,;-3.76,-3.54,;-2.43,-2.77,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Oc3ccccc3)c(Cl)c2)c2c(N)ncnn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-2.34,4.74,;-1.65,2.17,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Oc3ccccc3)c(F)c2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;-1.65,2.17,;-1.25,3.65,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;1.32,2.96,;2.81,3.36,;.92,1.48,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Oc3ccccc3)c(F)c2)c2c(N)ncnn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-2.34,4.74,;-1.65,2.17,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Oc3ccccc3)c(F)c2F)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(2.48,-7.95,;1.14,-7.18,;.37,-8.52,;1.91,-5.85,;.58,-5.08,;-.19,-6.41,;.18,-3.59,;1.09,-2.35,;.18,-1.1,;.58,.39,;-.51,1.48,;-.11,2.96,;1.38,3.36,;1.77,4.85,;.69,5.94,;1.08,7.43,;-.01,8.52,;-1.49,8.12,;-1.89,6.63,;-.8,5.54,;2.46,2.27,;3.95,2.67,;2.07,.79,;3.15,-.3,;-1.28,-1.58,;-2.62,-.81,;-2.62,.73,;-3.95,-1.58,;-3.95,-3.12,;-2.62,-3.89,;-1.28,-3.12,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Oc3ccccc3)c(N)c2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(2.48,-7.95,;1.14,-7.18,;.37,-8.52,;1.91,-5.85,;.58,-5.08,;-.19,-6.41,;.18,-3.59,;1.09,-2.35,;.18,-1.1,;.58,.39,;-.51,1.48,;-.11,2.96,;1.38,3.36,;1.77,4.85,;.69,5.94,;1.08,7.43,;-.01,8.52,;-1.49,8.12,;-1.89,6.63,;-.8,5.54,;2.46,2.27,;3.95,2.67,;2.07,.79,;-1.28,-1.58,;-2.62,-.81,;-2.62,.73,;-3.95,-1.58,;-3.95,-3.12,;-2.62,-3.89,;-1.28,-3.12,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Oc3ccccc3)c(NC=O)c2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-2.34,4.74,;-1.94,6.23,;-3.03,7.32,;-1.65,2.17,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Oc3ccccc3)c(c2)C(F)(F)F)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-1.65,2.17,;-2.34,4.74,;-3.83,4.35,;-1.94,6.23,;-.86,5.14,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Oc3ccccc3)c(c2)C(N)=O)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-1.65,2.17,;-2.34,4.74,;-3.83,4.35,;-1.94,6.23,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Oc3ccccc3)c(c2)[N+]([O-])=O)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-1.65,2.17,;-2.34,4.74,;-3.83,4.35,;-1.94,6.23,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(-2.15,-6.23,;-1.38,-4.9,;-.05,-5.67,;-.61,-3.56,;-1.94,-2.79,;-2.71,-4.13,;-2.34,-1.31,;-1.44,-.06,;-2.34,1.19,;-1.25,2.27,;.23,1.88,;1.32,2.96,;.92,4.45,;2.01,5.54,;3.5,5.14,;3.9,3.65,;5.39,3.26,;6.48,4.35,;6.08,5.83,;4.59,6.23,;-.56,4.85,;-1.65,3.76,;-3.81,.71,;-5.14,1.48,;-5.14,3.02,;-6.48,.71,;-6.48,-.83,;-5.14,-1.6,;-3.81,-.83,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-1.65,2.17,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Oc3ccccc3)cc2Cl)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(-.77,-7.83,;-0,-6.49,;1.33,-7.26,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;-1.65,2.17,;-1.25,3.65,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;1.32,2.96,;.92,1.48,;2.01,.39,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(Oc3ccccc3)cc2OC(F)(F)F)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;-1.65,2.17,;-1.25,3.65,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;1.32,2.96,;.92,1.48,;2.01,.39,;3.5,.79,;4.59,-.3,;3.9,2.27,;3.5,-.75,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(SC3CCCCO3)cc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(.72,-8.38,;1.49,-7.04,;2.82,-7.81,;2.26,-5.71,;.92,-4.94,;.15,-6.27,;.53,-3.45,;1.43,-2.21,;.53,-.96,;1.3,.37,;2.84,.37,;3.61,1.71,;2.84,3.04,;3.61,4.38,;2.84,5.71,;3.61,7.04,;2.84,8.38,;1.3,8.38,;.53,7.04,;1.3,5.71,;1.3,3.04,;.53,1.71,;-.94,-1.44,;-2.27,-.67,;-2.27,.87,;-3.61,-1.44,;-3.61,-2.98,;-2.27,-3.75,;-.94,-2.98,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(cc2)C(=C(F)F)c2ccccc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.41,;-0,-6.64,;-.77,-7.97,;.77,-5.3,;-.56,-4.53,;-1.33,-5.87,;-.96,-3.05,;-.06,-1.8,;-.96,-.55,;-.56,.93,;.92,1.33,;1.32,2.82,;.23,3.91,;-1.25,3.51,;-1.65,2.02,;.63,5.4,;-.46,6.48,;-1.94,6.09,;-.06,7.97,;2.12,5.79,;3.21,4.7,;4.7,5.1,;5.09,6.59,;4.01,7.68,;2.52,7.28,;-2.43,-1.03,;-3.76,-.26,;-3.76,1.28,;-5.09,-1.03,;-5.09,-2.57,;-3.76,-3.34,;-2.43,-2.57,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(cc2)C(=N\O)\c2ccccc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(2.62,-7.95,;1.29,-7.18,;.52,-8.52,;2.06,-5.85,;.72,-5.08,;-.05,-6.41,;.33,-3.59,;1.23,-2.35,;.33,-1.1,;.72,.39,;2.21,.79,;2.61,2.27,;1.52,3.36,;.03,2.96,;-.36,1.48,;1.92,4.85,;3.41,5.25,;3.81,6.74,;.83,5.94,;1.23,7.43,;.14,8.52,;-1.35,8.12,;-1.75,6.63,;-.66,5.54,;-1.14,-1.58,;-2.47,-.81,;-2.47,.73,;-3.81,-1.58,;-3.81,-3.12,;-2.47,-3.89,;-1.14,-3.12,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(cc2)C(=O)C2CCCCO2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;-1.25,3.65,;-1.65,2.17,;.63,5.54,;-.46,6.63,;2.12,5.94,;2.52,7.43,;4.01,7.83,;5.09,6.74,;4.7,5.25,;3.21,4.85,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(cc2)C(=O)N2CCCCC2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(2.82,-7.95,;1.49,-7.18,;.72,-8.52,;2.26,-5.85,;.92,-5.08,;.15,-6.41,;.53,-3.59,;1.43,-2.35,;.53,-1.1,;.92,.39,;2.41,.79,;2.81,2.27,;1.72,3.36,;.23,2.96,;-.17,1.48,;2.12,4.85,;3.61,5.25,;1.03,5.94,;1.43,7.43,;.34,8.52,;-1.15,8.12,;-1.55,6.63,;-.46,5.54,;-.94,-1.58,;-2.27,-.81,;-2.27,.73,;-3.61,-1.58,;-3.61,-3.12,;-2.27,-3.89,;-.94,-3.12,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(cc2)C(=O)N2CCSC2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(2.82,-7.67,;1.49,-6.9,;.72,-8.24,;2.26,-5.57,;.92,-4.8,;.15,-6.13,;.53,-3.31,;1.43,-2.07,;.53,-.82,;.92,.67,;2.41,1.07,;2.81,2.55,;1.72,3.64,;.23,3.24,;-.17,1.76,;2.12,5.13,;3.61,5.53,;1.03,6.22,;1.03,7.76,;-.43,8.24,;-1.34,6.99,;-.43,5.74,;-.94,-1.3,;-2.27,-.53,;-2.27,1.01,;-3.61,-1.3,;-3.61,-2.84,;-2.27,-3.61,;-.94,-2.84,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(cc2)C(=O)c2ccccc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(2.58,-8.19,;1.49,-7.11,;1.09,-8.59,;2.26,-5.77,;.92,-5,;.15,-6.34,;.53,-3.51,;1.43,-2.27,;.53,-1.02,;.92,.46,;2.41,.86,;2.81,2.35,;1.72,3.44,;.23,3.04,;-.17,1.55,;2.12,4.93,;3.61,5.33,;1.03,6.02,;1.43,7.5,;.34,8.59,;-1.15,8.19,;-1.55,6.71,;-.46,5.62,;-.94,-1.5,;-2.27,-.73,;-2.27,.81,;-3.61,-1.5,;-3.61,-3.04,;-2.27,-3.81,;-.94,-3.04,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(cc2)C(=O)c2ccccc2)c2c(N)ncnn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;-1.25,3.65,;-1.65,2.17,;.63,5.54,;-.46,6.63,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(cc2)C(F)(F)c2ccccc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;-1.25,3.65,;-1.65,2.17,;.63,5.54,;.63,7.08,;-.91,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(cc2)C(O)c2ccccc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(2.82,-7.95,;1.49,-7.18,;.72,-8.52,;2.26,-5.85,;.92,-5.08,;.15,-6.41,;.53,-3.59,;1.43,-2.35,;.53,-1.1,;.92,.39,;2.41,.79,;2.81,2.27,;1.72,3.36,;.23,2.96,;-.17,1.48,;2.12,4.85,;3.61,5.25,;1.03,5.94,;1.43,7.43,;.34,8.52,;-1.15,8.12,;-1.55,6.63,;-.46,5.54,;-.94,-1.58,;-2.27,-.81,;-2.27,.73,;-3.61,-1.58,;-3.61,-3.12,;-2.27,-3.89,;-.94,-3.12,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(cc2Cl)C(=O)c2ccccc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;-1.65,2.17,;-1.25,3.65,;.23,4.05,;1.32,2.96,;.92,1.48,;2.01,.39,;.63,5.54,;-.46,6.63,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(cc2F)C(=O)c2ccccc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(2.82,-7.95,;1.49,-7.18,;.72,-8.52,;2.26,-5.85,;.92,-5.08,;.15,-6.41,;.53,-3.59,;1.43,-2.35,;.53,-1.1,;.92,.39,;-.17,1.48,;.23,2.96,;1.72,3.36,;2.81,2.27,;2.41,.79,;3.5,-.3,;2.12,4.85,;3.61,5.25,;1.03,5.94,;1.43,7.43,;.34,8.52,;-1.15,8.12,;-1.55,6.63,;-.46,5.54,;-.94,-1.58,;-2.27,-.81,;-2.27,.73,;-3.61,-1.58,;-3.61,-3.12,;-2.27,-3.89,;-.94,-3.12,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc(nc2)C(=O)c2ccccc2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(1.33,-7.26,;-0,-6.49,;-.77,-7.83,;.77,-5.16,;-.56,-4.39,;-1.33,-5.72,;-.96,-2.9,;-.06,-1.65,;-.96,-.41,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;-1.25,3.65,;-1.65,2.17,;.63,5.54,;-.46,6.63,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-2.43,-.88,;-3.76,-.11,;-3.76,1.43,;-5.09,-.88,;-5.09,-2.42,;-3.76,-3.19,;-2.43,-2.42,)|
C[C@@]1(O)C[C@@H](C1)c1nc(-c2cccc(Nc3ccccc3)c2)c2c(N)nccn12 |r,wU:4.6,1.1,wD:1.0,(.64,-5.38,;-.69,-4.61,;-1.46,-5.94,;.08,-3.27,;-1.25,-2.5,;-2.02,-3.84,;-1.65,-1.01,;-.75,.23,;-1.65,1.48,;-1.25,2.96,;-2.34,4.05,;-1.94,5.54,;-.46,5.94,;.63,4.85,;2.12,5.25,;3.21,4.16,;2.81,2.67,;3.9,1.58,;5.39,1.98,;5.78,3.47,;4.7,4.56,;.23,3.36,;-3.12,1,;-4.45,1.77,;-4.45,3.31,;-5.78,1,;-5.78,-.54,;-4.45,-1.31,;-3.12,-.54,)|
C[C@H]1CN(CCN1Cc1ccc2c3NCCCc3c(=O)[nH]c2c1)c1ccc(C#N)c(F)c1 |r|
C[C@H]1C[C@@H](C1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:3.5,wD:1.0,(.4,-7.9,;-0,-6.42,;.77,-5.08,;-.56,-4.31,;-1.33,-5.65,;-.96,-2.82,;-.06,-1.58,;-.96,-.33,;-.56,1.16,;.92,1.55,;1.32,3.04,;.23,4.13,;.63,5.62,;2.12,6.02,;3.21,4.93,;4.7,5.33,;5.09,6.81,;4.01,7.9,;2.52,7.5,;-1.25,3.73,;-1.65,2.24,;-2.43,-.81,;-3.76,-.04,;-3.76,1.5,;-5.09,-.81,;-5.09,-2.35,;-3.76,-3.12,;-2.43,-2.35,)|
C[C@H]1C[C@H](C1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:3.5,1.0,(.4,-7.9,;-0,-6.42,;-1.33,-5.65,;-.56,-4.31,;.77,-5.08,;-.96,-2.82,;-.06,-1.58,;-.96,-.33,;-.56,1.16,;.92,1.55,;1.32,3.04,;.23,4.13,;.63,5.62,;2.12,6.02,;3.21,4.93,;4.7,5.33,;5.09,6.81,;4.01,7.9,;2.52,7.5,;-1.25,3.73,;-1.65,2.24,;-2.43,-.81,;-3.76,-.04,;-3.76,1.5,;-5.09,-.81,;-5.09,-2.35,;-3.76,-3.12,;-2.43,-2.35,)|
C[C@H]1Oc2cc(cnc2N)-c2c(CN(C)C(=O)c3ccc(F)cc13)nn(C)c2C#N |r|
C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13 |r|
Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
Cc1[nH]c(\C=C2/C(=O)Nc3ccc(cc23)S(=O)(=O)Cc2c(Cl)cccc2Cl)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1 |r|
Cc1c(F)c(ccc1C(=O)N1CCOc2ccc(cc2C1)-c1ccc(N)nc1)S(C)(=O)=O
Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r|
Cc1cc(F)cnc1N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
Cc1cc(Nc2ncc(Br)c(NCC3CCCO3)n2)ccc1O
Cc1cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)cc(CS(=O)(=O)c2ccccc2)c1Br |r|
Cc1cc(Oc2ccccc2)ccc1-c1nc(C2CCC2)n2ccnc(N)c12
Cc1cc(cc(Cl)c1Oc1ccccc1)-c1nc(C2CCC2)n2ccnc(N)c12
Cc1cc(cc(Cl)c1Oc1ccccc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:18.19,20.23,wD:20.22,(2.81,3.36,;1.32,2.96,;.92,1.48,;-.56,1.08,;-1.65,2.17,;-1.25,3.65,;-2.34,4.74,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,)|
Cc1cc(ccc1-c1nc(C2CCC2)n2ccnc(N)c12)C(=O)c1ccccc1
Cc1cc(ccc1-c1nc(C2CCC2)n2ccnc(N)c12)C(C)(O)c1ccccc1
Cc1cc(ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12)C(=O)c1ccccc1 |r,wU:10.10,12.14,wD:12.13,(2.01,.39,;.92,1.48,;1.32,2.96,;.23,4.05,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,;.63,5.54,;-.46,6.63,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,)|
Cc1cc(ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12)C(C)(O)c1ccccc1 |r,wU:10.10,12.14,wD:12.13,(2.01,.39,;.92,1.48,;1.32,2.96,;.23,4.05,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,;.63,5.54,;-.91,5.54,;.23,7.03,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,)|
Cc1cc(ccc1C#N)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
Cc1cc(ccc1N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1)C#N
Cc1cc(ccc1N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1)C(=O)NC1CC1
Cc1cc(ccc1Oc1ccccc1)-c1nc(C2CCC2)n2ccnc(N)c12
Cc1cc(ccc1Oc1ccccc1)-c1nc(C2CCC2)n2ncnc(N)c12
Cc1cc(ccc1Oc1ccccc1)-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:17.18,19.22,wD:19.21,(-2.34,4.74,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,)|
Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(nnc12)C(N)=O
Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
Cc1ccc(NC(=O)c2ccc(C)c(c2)C(F)(F)F)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12 |r,wU:26.27,wD:29.31,(-5.46,5.4,;-3.98,5.8,;-3.58,7.29,;-2.09,7.69,;-1,6.6,;.49,7,;1.57,5.91,;1.18,4.42,;3.06,6.31,;3.46,7.79,;4.95,8.19,;6.04,7.1,;7.53,7.5,;5.64,5.62,;4.15,5.22,;6.73,4.53,;8.22,4.93,;6.33,3.04,;7.82,3.44,;-1.4,5.11,;-2.89,4.71,;-3.29,3.22,;-3.68,1.74,;-4.08,.25,;-3.18,-1,;-4.08,-2.24,;-3.68,-3.73,;-2.2,-4.13,;-1.8,-5.62,;-2.89,-6.7,;-2.49,-8.19,;-4.38,-6.31,;-4.77,-4.82,;-5.55,-1.77,;-6.88,-2.54,;-8.22,-1.77,;-8.22,-.23,;-6.88,.54,;-6.88,2.08,;-5.55,-.23,)|
Cc1ccc(Nc2ncc3CN(C(=O)N(C4CC4)c3n2)c2cc(NC(=O)c3ccc(C)c(c3)C(F)(F)F)ccc2C)cn1
Cc1ccc(Nc2ncc3CN(C(=O)N(C4CCCCC4)c3n2)c2cc(NC(=O)c3ccc(C)c(c3)C(F)(F)F)ccc2C)cn1
Cc1ccc(Nc2ncc3CN(C(=O)N(Cc4ccccc4)c3n2)c2cc(NC(=O)c3ccc(C)c(c3)C(F)(F)F)ccc2C)cn1
Cc1ccc(Nc2ncc3CN(C(=O)N(c4ccccc4)c3n2)c2cc(NC(=O)c3ccc(C)c(c3)C(F)(F)F)ccc2C)cn1
Cc1ccc(Oc2ccc(cc2)-c2nc(C3CCC3)n3ccnc(N)c23)cc1
Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Cc1cccc(C)c1Nc1nn(CCCN2CCCC2)c2nc(Nc3ccccc3)ncc12
Cc1cccc(C)c1Nc1nn(CCN2CCOCC2)c2nc(Nc3ccccc3)ncc12
Cc1cccc(C)c1Nc1nn(CC[C@@H](O)CO)c2nc(Nc3ccccc3)ncc12 |r|
Cc1cccc(C)c1Oc1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12
Cc1cccc(Oc2ccc(-c3nc(C4CCC4)n4ccnc(N)c34)c(F)c2)c1
Cc1cccc(Oc2ccc(cc2)-c2nc(C3CCC3)n3ccnc(N)c23)c1
Cc1cccc(Oc2ccc(cc2F)-c2nc(C3CCC3)n3ccnc(N)c23)c1
Cc1ccccc1-c1c([nH]c2ncnc(NC[C@@H]3CCCO3)c12)-c1ccc(OCCN2CCCC2)cc1 |r,wU:17.17,(24.43,-22.73,;23.72,-21.96,;24.2,-20.5,;23.17,-19.35,;21.65,-19.68,;21.18,-21.14,;22.21,-22.28,;21.74,-23.74,;22.65,-25,;21.74,-26.25,;20.26,-25.77,;18.93,-26.54,;17.6,-25.77,;17.6,-24.23,;18.93,-23.46,;18.92,-21.92,;17.59,-21.15,;16.26,-21.93,;14.85,-21.31,;13.83,-22.45,;14.6,-23.79,;16.11,-23.46,;20.26,-24.22,;24.18,-24.99,;24.95,-26.33,;26.49,-26.33,;27.26,-24.99,;28.8,-24.99,;29.58,-26.32,;31.12,-26.32,;31.88,-24.99,;33.41,-24.82,;33.73,-23.31,;32.39,-22.54,;31.25,-23.58,;26.48,-23.66,;24.95,-23.66,)|
Cc1ccccc1Oc1ccc(-c2nc(C3CCC3)n3ccnc(N)c23)c(F)c1
Cc1ccccc1Oc1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12
Cc1ccccc1Oc1ccc(cc1F)-c1nc(C2CCC2)n2ccnc(N)c12
Cc1cccnc1N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Cc1cnc(Nc2ccc(OCC3CCOCC3)cc2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
Cc1n[nH]c2cc(Nc3nc(NC4CC4)c4occc4n3)ccc12
Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccccc2)c1 |r|
Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
Cc1nc2cc(Oc3ccc(cc3)-c3nc(C4CCC4)n4ccnc(N)c34)ccc2s1
Cc1noc2ccc(cc12)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
Clc1cc(N2CCN(Cc3ccc4c5NCCCc5c(=O)[nH]c4c3)CC2)c(cn1)C#N
Clc1cc(ccc1C#N)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
Clc1cc(ccc1N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1)C#N
Clc1cc(ncc1C#N)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
Clc1ccc(nc1)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
Clc1ccc(nn1)N1CC2CCC(C1)N2Cc1ccc2c3NCCCc3c(=O)[nH]c2c1
Clc1ccc(nn1)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Clc1cccc(Cl)c1Nc1nn(CC(=O)N2CCOCC2)c2nc(Nc3ccccc3)ncc12
Clc1cnc(Nc2ccc(cc2)C2CCNCC2)nc1NCC1CCCO1
Clc1cnc(Nc2ccc(cc2)N2CCNCC2)nc1NCC1CCCO1
Clc1cnc(Nc2ccc(cc2)N2CCOCC2)nc1NCC1CCCO1
Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccc(F)cc1F
Cn1cc(C2=C(C(=O)NC2=O)c2cn(C3CCN(Cc4ccccn4)CC3)c3ccccc23)c2ccccc12 |t:4|
Cn1cc(cn1)-c1ccc2nnc(Sc3ccc4ncccc4c3)n2n1
Cn1cc(cn1)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)c4ccccc4)nc3-c12
FC(F)(F)CNc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2ccoc12
FC(F)(F)CNc1nc(Nc2ccc3cn[nH]c3c2)nc2ccoc12
Fc1cc(CN2CCN(CC2)c2ccc(cn2)C#N)cc2[nH]c(=O)c3CCCNc3c12
Fc1cc(CN2CCN(CC2)c2ccc(nc2)C#N)cc2[nH]c(=O)c3CCCNc3c12
Fc1cc(CN2CCN(CC2)c2ccc(nn2)C#N)cc2[nH]c(=O)c3CCCNc3c12
Fc1cc(CN2C[C@@H]3C[C@H]2CN3c2ccc(cn2)C#N)cc2[nH]c(=O)c3CCCNc3c12 |r|
Fc1cc(cc(F)c1N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1)C(=O)NC1CC1
Fc1cc(ccc1C#N)N1CC2CCC(C1)N2Cc1ccc2c3NCCCc3c(=O)[nH]c2c1
Fc1cc(ccc1C#N)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
Fc1cc(ccc1C#N)N1C[C@@H]2C[C@H]1CN2Cc1ccc2c3NCCCc3c(=O)[nH]c2c1 |r|
Fc1cc(ccc1C(=O)NC1CC1)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
Fc1cc(ccc1N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1)C#N
Fc1cc(ccc1N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1)C(=O)NC1CC1
Fc1cc(ccc1N1C[C@@H]2C[C@H]1CN2Cc1ccc2c3NCCCc3c(=O)[nH]c2c1)C#N |r|
Fc1ccc(C(=O)NOCC2CC2)c(Nc2ccc(I)cc2Cl)c1F
Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Fc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 |(-1.69,6.87,;-1.69,5.33,;-.36,4.56,;-.36,3.02,;-1.69,2.25,;-1.69,.71,;-3.03,-.06,;-3.03,-1.6,;-4.36,-2.37,;-5.75,-1.54,;-7.08,-2.31,;-7.08,-3.85,;-5.75,-4.62,;-4.42,-3.85,;-5.75,-6.16,;-7.08,-6.93,;-8.42,-6.16,;-8.42,-4.62,;-9.75,-3.85,;-8.42,-1.54,;-9.75,-2.31,;-8.42,,;-7.08,.77,;-5.75,,;-4.36,.71,;-3.03,3.02,;-4.36,2.25,;-3.03,4.56,)|
Fc1ccc(cc1)N1CCN(Cc2cc(F)c3c4NCCCc4c(=O)[nH]c3c2)CC1
Fc1ccc(cc1)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
Fc1ccc(nc1)N1CCN(Cc2cc(F)c3c4NCCCc4c(=O)[nH]c3c2)CC1
Fc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(cc2)C2CCNCC2)nc1NCC1CCCO1
Fc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(cc2)N2CCNCC2)nc1NCC1CCCO1
Fc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(cc2)N2CCOCC2)nc1NCC1CCCO1
Fc1ccccc1-c1c([nH]c2ncnc(NC[C@@H]3CCCO3)c12)-c1ccc(OCCN2CCCC2)cc1 |r,wU:17.17,(1.31,-33.66,;.28,-32.51,;.76,-31.05,;-.28,-29.91,;-1.79,-30.23,;-2.26,-31.7,;-1.23,-32.83,;-1.7,-34.3,;-.79,-35.55,;-1.7,-36.81,;-3.18,-36.33,;-4.51,-37.1,;-5.85,-36.33,;-5.84,-34.78,;-4.51,-34.01,;-4.52,-32.47,;-5.86,-31.71,;-7.19,-32.48,;-8.59,-31.86,;-9.61,-33.01,;-8.84,-34.34,;-7.34,-34.01,;-3.18,-34.78,;.74,-35.55,;1.51,-36.88,;3.05,-36.88,;3.82,-35.55,;5.36,-35.55,;6.13,-36.88,;7.67,-36.88,;8.44,-35.54,;9.97,-35.37,;10.29,-33.87,;8.95,-33.1,;7.81,-34.13,;3.04,-34.21,;1.51,-34.22,)|
N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
NC(=O)[C@H]1CC[C@@H](CC1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:6.9,wD:3.2,(2.12,-8.19,;.63,-7.79,;-.46,-8.88,;.23,-6.31,;1.32,-5.22,;.92,-3.73,;-.56,-3.33,;-1.65,-4.42,;-1.25,-5.91,;-.96,-1.84,;-.06,-.6,;-.96,.65,;-.56,2.14,;.92,2.53,;1.32,4.02,;.23,5.11,;.63,6.6,;2.12,7,;3.21,5.91,;4.7,6.31,;5.09,7.79,;4.01,8.88,;2.52,8.48,;-1.25,4.71,;-1.65,3.22,;-2.43,.17,;-3.76,.94,;-3.76,2.48,;-5.09,.17,;-5.09,-1.37,;-3.76,-2.14,;-2.43,-1.37,)|
NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
NC(=O)c1cc(ccc1Oc1ccccc1)-c1nc(C2CCC2)n2ccnc(N)c12
NC(=O)c1ccc(cc1)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc2OCOc2c1)-c1ccccn1
NC(=O)c1cccc(c1)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
NC(=O)c1ccccc1-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
NC[C@H]1CC[C@@H](CC1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:5.8,wD:2.1,(2.12,-8.54,;.63,-8.14,;.23,-6.65,;1.32,-5.56,;.92,-4.08,;-.56,-3.68,;-1.65,-4.77,;-1.25,-6.25,;-.96,-2.19,;-.06,-.94,;-.96,.3,;-.56,1.79,;.92,2.19,;1.32,3.68,;.23,4.77,;.63,6.25,;2.12,6.65,;3.21,5.56,;4.7,5.96,;5.09,7.45,;4.01,8.54,;2.52,8.14,;-1.25,4.37,;-1.65,2.88,;-2.43,-.17,;-3.76,.6,;-3.76,2.14,;-5.09,-.17,;-5.09,-1.71,;-3.76,-2.48,;-2.43,-1.71,)|
NC[C@H]1CC[C@@H](CC1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnn12 |r,wU:5.8,wD:2.1,(-.46,-8.88,;.63,-7.79,;.23,-6.31,;1.32,-5.22,;.92,-3.73,;-.56,-3.33,;-1.65,-4.42,;-1.25,-5.91,;-.96,-1.84,;-.06,-.6,;-.96,.65,;-.56,2.14,;.92,2.53,;1.32,4.02,;.23,5.11,;.63,6.6,;2.12,7,;3.21,5.91,;4.7,6.31,;5.09,7.79,;4.01,8.88,;2.52,8.48,;-1.25,4.71,;-1.65,3.22,;-2.43,.17,;-3.76,.94,;-3.76,2.48,;-5.09,.17,;-5.09,-1.37,;-3.76,-2.14,;-2.43,-1.37,)|
NC[C@H]1C[C@H](C1)c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12 |r,wU:4.6,2.1,(-.69,-8.45,;.4,-7.36,;-0,-5.87,;-1.33,-5.1,;-.56,-3.77,;.77,-4.54,;-.96,-2.28,;-.06,-1.03,;-.96,.21,;-.56,1.7,;.92,2.1,;1.32,3.59,;.23,4.67,;.63,6.16,;2.12,6.56,;3.21,5.47,;4.7,5.87,;5.09,7.36,;4.01,8.45,;2.52,8.05,;-1.25,4.28,;-1.65,2.79,;-2.43,-.26,;-3.76,.51,;-3.76,2.05,;-5.09,-.26,;-5.09,-1.8,;-3.76,-2.57,;-2.43,-1.8,)|
NC[C@H]1C[C@H](C1)c1nc(-c2cccc(OCc3ccccc3)c2)c2c(N)nccn12 |wU:4.6,2.1,(-3.93,-46.02,;-5.43,-45.7,;-5.91,-44.24,;-7.28,-43.54,;-6.58,-42.18,;-5.21,-42.87,;-7.06,-40.71,;-6.15,-39.45,;-7.06,-38.2,;-6.59,-36.73,;-7.62,-35.6,;-7.15,-34.14,;-5.64,-33.81,;-4.61,-34.96,;-3.1,-34.64,;-2.07,-35.78,;-.56,-35.46,;.46,-36.61,;1.96,-36.29,;2.44,-34.82,;1.4,-33.67,;-.1,-34,;-5.08,-36.42,;-8.54,-38.68,;-9.88,-37.92,;-9.88,-36.38,;-11.2,-38.69,;-11.2,-40.23,;-9.87,-41,;-8.54,-40.23,)|
Nc1c(c(nn1-c1c(Cl)cc(Cl)cc1Cl)-c1ccncc1)-c1ccc(F)cc1 |(-1,-2.52,;-1.47,-1.05,;-2.94,-.58,;-2.94,.96,;-1.47,1.44,;-.56,.19,;.98,.19,;1.74,1.52,;.97,2.85,;3.28,1.52,;4.06,.18,;5.6,.18,;3.29,-1.15,;1.75,-1.15,;.97,-2.48,;-4.18,1.87,;-4.2,3.41,;-5.54,4.16,;-6.87,3.37,;-6.84,1.82,;-5.5,1.08,;-4.18,-1.48,;-5.52,-.72,;-6.85,-1.5,;-6.84,-3.04,;-8.17,-3.82,;-5.49,-3.8,;-4.17,-3.02,)|
Nc1cc(ccc1C(=O)c1ccccc1)-c1nc(C2CCC2)n2ccnc(N)c12
Nc1cc(ccc1Oc1ccccc1)-c1nc(C2CCC2)n2ccnc(N)c12
Nc1ccc(cc1)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
Nc1cccc(Oc2ccc(cc2)-c2nc(C3CCC3)n3ccnc(N)c23)c1
Nc1cccc(c1)-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
Nc1ccccc1-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
Nc1ccccc1Oc1ccc(cc1)-c1nc(C2CCC2)n2ccnc(N)c12
Nc1nc(N)c2nc(-c3cccc(O)c3)c(nc2n1)-c1cccc(O)c1
Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F
Nc1nc2c3c(F)cccc3nc(Cc3ccc4OCOc4c3)n2n1
Nc1nc2c3ccc(N)cc3nc(Cc3ccc4OCOc4c3)n2n1
Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4OCOc4c3)n2n1
Nc1nccn2c(nc(-c3cc(F)c(Oc4ccccc4)c(Cl)c3)c12)C1CCC1
Nc1nccn2c(nc(-c3cc(F)c(Oc4ccccc4)cc3F)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(C(=O)c4ccccc4)c(Cl)c3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(C(=O)c4ccccc4)c(F)c3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(C(=O)c4ccccc4)c(c3)[N+]([O-])=O)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(C(=O)c4ccccc4)c4ccccc34)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(CC(O)=O)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(CC4CCCCO4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(CC4CCCO4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Cc4ccccc4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Nc4ccccc4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(OC4CCCC4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(OC4CCCCC4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(OC4CCCCO4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(OC4CCCCO4)cc3)c12)[C@@H]1C[C@H](O)C1 |r,wU:23.26,25.29,(-3.76,1.53,;-3.76,-.01,;-5.09,-.78,;-5.09,-2.32,;-3.76,-3.09,;-2.43,-2.32,;-.96,-2.8,;-.06,-1.55,;-.96,-.31,;-.56,1.18,;.92,1.58,;1.32,3.07,;.23,4.16,;.63,5.64,;2.12,6.04,;2.52,7.53,;4.01,7.93,;5.09,6.84,;4.7,5.35,;3.21,4.95,;-1.25,3.76,;-1.65,2.27,;-2.43,-.78,;-.56,-4.29,;-1.33,-5.62,;-0,-6.39,;-0,-7.93,;.77,-5.06,)|
Nc1nccn2c(nc(-c3ccc(OC4CCCNC4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(OC4CCOC4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(OC4CCOCC4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(OCC(F)(F)F)c(F)c3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4c(F)cccc4F)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccc(F)cc4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccc(O)cc4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccc5OCOc5c4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccc5ccccc5c4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4cccc(Cl)c4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4cccc(F)c4)c(F)c3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4cccc(F)c4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4cccc(F)c4F)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4cccc(OC(F)(F)F)c4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4cccc(c4)-c4ccccc4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4cccc(c4)C#N)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4cccc(c4)C(F)(F)F)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4cccc(c4)[N+]([O-])=O)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4cccc5ccccc45)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)c(Cl)c3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)c(F)c3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)c(F)c3F)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)c(NC=O)c3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)c(O)c3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)c(c3)C#N)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)c(c3)C(F)(F)F)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)c(c3)[N+]([O-])=O)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1cc[nH]c1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1cc[nH]n1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1ccc(O)cc1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1ccc(OCCN2CCOCC2)cc1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1ccc(cc1)C#N
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1ccc(cc1)C(O)=O
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1ccc(cc1)N1CCOCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1ccc2cc[nH]c2c1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1ccc2cn[nH]c2c1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1cccc(O)c1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1cccc(c1)C#N
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1cccc(c1)C(O)=O
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1ccccc1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1ccccc1C#N
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1cccnc1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1ccco1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1ccncc1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1ccoc1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1ccsc1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)-c1cn[nH]c1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CC(F)(F)C1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCNCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCOCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CNC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1C[C@H](CN2CCCC2)C1 |r,wU:23.26,25.29,(-3.76,3.23,;-3.76,1.69,;-5.09,.92,;-5.09,-.62,;-3.76,-1.39,;-2.43,-.62,;-.96,-1.09,;-.06,.15,;-.96,1.4,;-.56,2.88,;.92,3.28,;1.32,4.77,;.23,5.86,;.63,7.35,;2.12,7.75,;3.21,6.66,;4.7,7.06,;5.09,8.54,;4.01,9.63,;2.52,9.23,;-1.25,5.46,;-1.65,3.97,;-2.43,.92,;-.56,-2.58,;-1.33,-3.92,;-0,-4.69,;.4,-6.17,;-.69,-7.26,;-2.23,-7.26,;-2.71,-8.73,;-1.46,-9.63,;-.21,-8.73,;.77,-3.35,)|
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1C[C@H](O)C1 |r,wU:23.26,25.29,(-5.14,3.1,;-5.14,1.56,;-6.48,.79,;-6.48,-.75,;-5.14,-1.52,;-3.81,-.75,;-2.34,-1.23,;-1.44,.02,;-2.34,1.26,;-1.25,2.35,;.23,1.95,;1.32,3.04,;.92,4.53,;2.01,5.62,;3.5,5.22,;3.9,3.73,;5.39,3.33,;6.48,4.42,;6.08,5.91,;4.59,6.31,;-.56,4.93,;-1.65,3.84,;-3.81,.79,;-1.94,-2.72,;-2.71,-4.05,;-1.38,-4.82,;-.98,-6.31,;-.61,-3.49,)|
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@H]1CC[C@@H](CC1)C(O)=O |r,wU:23.26,wD:26.33,(-4.58,3.27,;-4.58,1.73,;-5.92,.96,;-5.92,-.58,;-4.58,-1.35,;-3.25,-.58,;-1.78,-1.06,;-.88,.19,;-1.78,1.43,;-1.01,2.76,;.53,2.76,;1.3,4.1,;.53,5.43,;1.3,6.77,;2.84,6.77,;3.61,5.43,;5.15,5.43,;5.92,6.77,;5.15,8.1,;3.61,8.1,;-1.01,5.43,;-1.78,4.1,;-3.25,.96,;-1.39,-2.55,;.1,-2.95,;.5,-4.43,;-.59,-5.52,;-2.08,-5.12,;-2.47,-3.64,;-.19,-7.01,;1.3,-7.41,;-1.28,-8.1,)|
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@H]1CC[C@H](CNC(=O)OCc2ccccc2)CC1 |r,wU:23.26,wD:26.30,(-3.76,5.06,;-3.76,3.52,;-5.09,2.75,;-5.09,1.21,;-3.76,.44,;-2.43,1.21,;-.96,.73,;-.06,1.98,;-.96,3.22,;-.56,4.71,;.92,5.11,;1.32,6.6,;.23,7.69,;.63,9.17,;2.12,9.57,;3.21,8.48,;4.7,8.88,;5.09,10.37,;4.01,11.46,;2.52,11.06,;-1.25,7.29,;-1.65,5.8,;-2.43,2.75,;-.56,-.75,;.92,-1.15,;1.32,-2.64,;.23,-3.73,;.63,-5.22,;2.12,-5.62,;2.52,-7.1,;4.01,-7.5,;1.43,-8.19,;-.06,-7.79,;-1.15,-8.88,;-2.63,-8.48,;-3.72,-9.57,;-3.33,-11.06,;-1.84,-11.46,;-.75,-10.37,;-1.25,-3.33,;-1.65,-1.84,)|
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@H]1CC[C@H](CO)CC1 |r,wU:23.26,wD:26.30,(-3.76,2.48,;-3.76,.94,;-5.09,.17,;-5.09,-1.37,;-3.76,-2.14,;-2.43,-1.37,;-.96,-1.84,;-.06,-.6,;-.96,.65,;-.56,2.14,;.92,2.53,;1.32,4.02,;.23,5.11,;.63,6.6,;2.12,7,;3.21,5.91,;4.7,6.31,;5.09,7.79,;4.01,8.88,;2.52,8.48,;-1.25,4.71,;-1.65,3.22,;-2.43,.17,;-.56,-3.33,;.92,-3.73,;1.32,-5.22,;.23,-6.31,;.63,-7.79,;-.46,-8.88,;-1.25,-5.91,;-1.65,-4.42,)|
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@H]1C[C@H](CN2CCCC2)C1 |r,wU:23.26,wD:25.29,(-3.76,3.23,;-3.76,1.69,;-5.09,.92,;-5.09,-.62,;-3.76,-1.39,;-2.43,-.62,;-.96,-1.09,;-.06,.15,;-.96,1.4,;-.56,2.88,;.92,3.28,;1.32,4.77,;.23,5.86,;.63,7.35,;2.12,7.75,;3.21,6.66,;4.7,7.06,;5.09,8.54,;4.01,9.63,;2.52,9.23,;-1.25,5.46,;-1.65,3.97,;-2.43,.92,;-.56,-2.58,;.77,-3.35,;-0,-4.69,;.4,-6.17,;-.69,-7.26,;-2.23,-7.26,;-2.71,-8.73,;-1.46,-9.63,;-.21,-8.73,;-1.33,-3.92,)|
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@H]1C[C@H](CO)C1 |r,wU:23.26,wD:25.29,(-3.76,2.05,;-3.76,.51,;-5.09,-.26,;-5.09,-1.8,;-3.76,-2.57,;-2.43,-1.8,;-.96,-2.28,;-.06,-1.03,;-.96,.21,;-.56,1.7,;.92,2.1,;1.32,3.59,;.23,4.67,;.63,6.16,;2.12,6.56,;3.21,5.47,;4.7,5.87,;5.09,7.36,;4.01,8.45,;2.52,8.05,;-1.25,4.28,;-1.65,2.79,;-2.43,-.26,;-.56,-3.77,;.77,-4.54,;-0,-5.87,;.4,-7.36,;-.69,-8.45,;-1.33,-5.1,)|
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3C(F)(F)F)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3Cl)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3F)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4)cc3OC(F)(F)F)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4C#N)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4Cl)c(F)c3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4Cl)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4F)c(F)c3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4F)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4F)cc3F)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4OC(F)(F)F)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccc4[N+]([O-])=O)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4ccccn4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Oc4cccnc4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(SC4CCCCO4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Sc4ccccc4)c(F)c3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(Sc4ccccc4)cc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(c(F)c3)-c3ccccc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3)-c3c[nH]c4ccccc34)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3)-c3cc4ccccc4[nH]3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3)-c3cc4ccccc4o3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3)-c3cc4ccccc4s3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3)-c3csc4ccccc34)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3)C(=C)c3ccccc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3)C(=N\O)\c3ccccc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3)C(=O)C3CCCCO3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3)C(=O)N3CCCCC3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3)C(=O)N3CCSC3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3)C(=O)c3ccccc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3)C(=O)c3ccccc3)c12)[C@@H]1C[C@H](O)C1 |r,wU:24.27,26.30,(-2.27,.81,;-2.27,-.73,;-3.61,-1.5,;-3.61,-3.04,;-2.27,-3.81,;-.94,-3.04,;.53,-3.51,;1.43,-2.27,;.53,-1.02,;.92,.46,;2.41,.86,;2.81,2.35,;1.72,3.44,;.23,3.04,;-.17,1.55,;2.12,4.93,;3.61,5.33,;1.03,6.02,;1.43,7.5,;.34,8.59,;-1.15,8.19,;-1.55,6.71,;-.46,5.62,;-.94,-1.5,;.92,-5,;.15,-6.34,;1.49,-7.11,;1.89,-8.59,;2.26,-5.77,)|
Nc1nccn2c(nc(-c3ccc(cc3)C(=O)c3ccccc3)c12)[C@H]1CC[C@H](CO)CC1 |r,wU:24.27,wD:27.31,(-2.27,1.79,;-2.27,.25,;-3.61,-.52,;-3.61,-2.06,;-2.27,-2.83,;-.94,-2.06,;.53,-2.53,;1.43,-1.29,;.53,-.04,;.92,1.45,;2.41,1.84,;2.81,3.33,;1.72,4.42,;.23,4.02,;-.17,2.53,;2.12,5.91,;3.61,6.31,;1.03,7,;1.43,8.48,;.34,9.57,;-1.15,9.17,;-1.55,7.69,;-.46,6.6,;-.94,-.52,;.92,-4.02,;2.41,-4.42,;2.81,-5.91,;1.72,-7,;2.12,-8.48,;1.03,-9.57,;.23,-6.6,;-.17,-5.11,)|
Nc1nccn2c(nc(-c3ccc(cc3)C(F)(F)c3ccccc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3)C(O)C3CCCCO3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3)C(O)c3ccccc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3)C(O)c3ccccc3)c12)[C@@H]1C[C@H](O)C1 |r,wU:24.27,26.30,(-2.27,.81,;-2.27,-.73,;-3.61,-1.5,;-3.61,-3.04,;-2.27,-3.81,;-.94,-3.04,;.53,-3.51,;1.43,-2.27,;.53,-1.02,;.92,.46,;2.41,.86,;2.81,2.35,;1.72,3.44,;.23,3.04,;-.17,1.55,;2.12,4.93,;3.61,5.33,;1.03,6.02,;1.43,7.5,;.34,8.59,;-1.15,8.19,;-1.55,6.71,;-.46,5.62,;-.94,-1.5,;.92,-5,;.15,-6.34,;1.49,-7.11,;1.89,-8.59,;2.26,-5.77,)|
Nc1nccn2c(nc(-c3ccc(cc3)C(O)c3ccccc3)c12)[C@H]1CC[C@H](CO)CC1 |r,wU:24.27,wD:27.31,(-2.27,1.79,;-2.27,.25,;-3.61,-.52,;-3.61,-2.06,;-2.27,-2.83,;-.94,-2.06,;.53,-2.53,;1.43,-1.29,;.53,-.04,;.92,1.45,;2.41,1.84,;2.81,3.33,;1.72,4.42,;.23,4.02,;-.17,2.53,;2.12,5.91,;3.61,6.31,;1.03,7,;1.43,8.48,;.34,9.57,;-1.15,9.17,;-1.55,7.69,;-.46,6.6,;-.94,-.52,;.92,-4.02,;2.41,-4.42,;2.81,-5.91,;1.72,-7,;2.12,-8.48,;1.03,-9.57,;.23,-6.6,;-.17,-5.11,)|
Nc1nccn2c(nc(-c3ccc(cc3)N(c3ccccc3)c3ccccc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3)S(=O)c3ccccc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3Cl)C(=O)c3ccccc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(cc3F)C(=O)c3ccccc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc(nc3)C(=O)c3ccccc3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc4c(c3)[nH]c3ccccc43)c12)C1CCC1
Nc1nccn2c(nc(-c3ccc4n(cnc4c3)-c3ccccc3)c12)C1CCC1
Nc1nccn2c(nc(-c3cccc(Nc4ccccc4)c3)c12)C1CCC1
Nc1nccn2c(nc(-c3cccc(OCc4ccccc4)c3)c12)C1CCC1
Nc1nccn2c(nc(-c3cccc(OCc4ccccc4)c3)c12)[C@H]1CC[C@H](CN2CCCCC2)CC1 |r,wU:24.27,wD:27.31,(-5.56,19.39,;-5.56,17.85,;-6.9,17.08,;-6.9,15.54,;-5.56,14.77,;-4.23,15.54,;-2.77,15.06,;-1.86,16.31,;-2.77,17.56,;-2,18.89,;-3.08,19.98,;-2.69,21.47,;-1.2,21.86,;-.11,20.77,;1.43,20.77,;2.2,22.11,;3.69,21.71,;4.09,20.22,;5.57,19.82,;6.66,20.91,;6.26,22.4,;4.78,22.8,;-.51,19.29,;-4.23,17.08,;-2,13.73,;-.46,13.73,;.31,12.4,;-.46,11.06,;.31,9.73,;1.85,9.73,;2.62,8.39,;4.16,8.39,;4.93,9.73,;4.16,11.06,;2.62,11.06,;-2,11.06,;-2.77,12.4,)|
Nc1nccn2c(nc(-c3cccc(Oc4ccccc4)c3)c12)C1CCC1
Nc1nccn2c(nc(-c3ccn(Cc4ccccc4)c(=O)c3)c12)C1CCC1
Nc1nccn2c(nc(C3=CCN(CC3)C(=O)C3CCCCC3)c12)C1CCC1 |t:9|
Nc1nccn2c(nc(C3=CCN(CC3)C(=O)Cc3ccccc3)c12)C1CCC1 |t:9|
Nc1nccn2c(nc(C3=CCN(CC3)C(=O)c3ccccc3)c12)C1CCC1 |t:9|
Nc1nccn2c(nc(C3=CCN(CC3)C(=O)c3ccccc3F)c12)C1CCC1 |t:9|
Nc1nccn2c(nc(C3=CCN(CC3)S(=O)(=O)c3ccccc3)c12)C1CCC1 |t:9|
Nc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1
Nc1ncnn2c(nc(-c3ccc(C(=O)c4ccccc4)c(Cl)c3)c12)C1CCC1
Nc1ncnn2c(nc(-c3ccc(C(=O)c4ccccc4)c(F)c3)c12)C1CCC1
Nc1ncnn2c(nc(-c3ccc(C(=O)c4ccccc4)c(O)c3)c12)C1CCC1
Nc1ncnn2c(nc(-c3ccc(Cc4ccccc4)cc3)c12)C1CCC1
Nc1ncnn2c(nc(-c3ccc(Oc4c(F)cccc4F)cc3)c12)C1CCC1
Nc1ncnn2c(nc(-c3ccc(Oc4ccccc4)c(F)c3)c12)C1CCC1
Nc1ncnn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCC1
Nc1ncnn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@H]1CC[C@H](CNC(=O)OCc2ccccc2)CC1 |r,wU:23.26,wD:26.30,(-4.36,5.31,;-4.36,3.77,;-5.69,3,;-5.69,1.46,;-4.36,.69,;-3.02,1.46,;-1.56,.99,;-.66,2.23,;-1.56,3.48,;-1.16,4.96,;.33,5.36,;.72,6.85,;-.36,7.94,;.03,9.43,;1.52,9.83,;2.61,8.74,;4.1,9.14,;4.5,10.62,;3.41,11.71,;1.92,11.31,;-1.85,7.54,;-2.25,6.05,;-3.02,3,;-1.16,-.5,;.33,-.9,;.72,-2.39,;-.36,-3.48,;.03,-4.96,;-1.06,-6.05,;-.66,-7.54,;-1.75,-8.63,;.83,-7.94,;1.23,-9.43,;2.72,-9.83,;3.12,-11.31,;4.6,-11.71,;5.69,-10.62,;5.29,-9.14,;3.81,-8.74,;-1.85,-3.08,;-2.25,-1.59,)|
Nc1ncnn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@H]1CC[C@H](CNCCO)CC1 |r,wU:23.26,wD:26.30,(-3.76,2.83,;-3.76,1.29,;-5.09,.52,;-5.09,-1.02,;-3.76,-1.79,;-2.43,-1.02,;-.96,-1.5,;-.06,-.25,;-.96,.99,;-.56,2.48,;.92,2.88,;1.32,4.37,;.23,5.46,;.63,6.94,;2.12,7.34,;3.21,6.25,;4.7,6.65,;5.09,8.14,;4.01,9.23,;2.52,8.83,;-1.25,5.06,;-1.65,3.57,;-2.43,.52,;-.56,-2.99,;.92,-3.38,;1.32,-4.87,;.23,-5.96,;.63,-7.45,;-.46,-8.54,;-1.94,-8.14,;-3.03,-9.23,;-4.52,-8.83,;-1.25,-5.56,;-1.65,-4.08,)|
Nc1ncnn2c(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@H]1CC[C@H](CO)CC1 |r,wU:23.26,wD:26.30,(-3.76,2.48,;-3.76,.94,;-5.09,.17,;-5.09,-1.37,;-3.76,-2.14,;-2.43,-1.37,;-.96,-1.84,;-.06,-.6,;-.96,.65,;-.56,2.14,;.92,2.53,;1.32,4.02,;.23,5.11,;.63,6.6,;2.12,7,;3.21,5.91,;4.7,6.31,;5.09,7.79,;4.01,8.88,;2.52,8.48,;-1.25,4.71,;-1.65,3.22,;-2.43,.17,;-.56,-3.33,;.92,-3.73,;1.32,-5.22,;.23,-6.31,;.63,-7.79,;-.46,-8.88,;-1.25,-5.91,;-1.65,-4.42,)|
Nc1ncnn2c(nc(-c3ccc(cc3F)C(=O)c3ccccc3)c12)C1CCC1
O=C(N1CCCCC1)c1ccc(cc1)-c1oc2ncnc(NCCN3CCNCC3)c2c1-c1ccccc1
O=C(N1CCN(CC1)c1ncc(s1)C#N)c1ccc2c3NCCCc3c(=O)[nH]c2c1
O=C(N1CCNCC1)c1ccc(\C=C\c2n[nH]c3ccccc23)cc1
O=C(N1CCOCC1)c1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
O=C(N1CCOCC1)c1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
O=C(NC1CC1)c1ccc(nc1)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1
O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccccc1
O=C1CCCN1CCOc1ccc(cc1)-c1[nH]c2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
O=C1CCCN1CCOc1ccc(cc1)-c1oc2ncnc(NC[C@@H]3CCCO3)c2c1-c1ccccc1 |r|
O=c1[nH]c2cc(CN3C4CCC3CN(C4)c3cnccn3)ccc2c2NCCCc12
O=c1[nH]c2cc(CN3CCN(CC3)c3cc(ccn3)C#N)ccc2c2NCCCc12
O=c1[nH]c2cc(CN3CCN(CC3)c3ccc(cn3)C#N)ccc2c2NCCCc12
O=c1[nH]c2cc(CN3CCN(CC3)c3ccc(nc3)C#N)ccc2c2NCCCc12
O=c1[nH]c2cc(CN3CCN(CC3)c3ccc(nn3)C#N)ccc2c2NCCCc12
O=c1[nH]c2cc(CN3CCN(CC3)c3ccc4cc[nH]c4c3)ccc2c2NCCCc12
O=c1[nH]c2cc(CN3CCN(CC3)c3ccc4cn[nH]c4c3)ccc2c2NCCCc12
O=c1[nH]c2cc(CN3CCN(CC3)c3cnc(cn3)C#N)ccc2c2NCCCc12
O=c1[nH]c2cc(CN3CCN(CC3)c3nc(ns3)C#N)ccc2c2NCCCc12
O=c1[nH]c2cc(CN3CCN(CC3)c3ncc(s3)C#N)ccc2c2NCCCc12
O=c1[nH]c2cc(CN3CCN(CC3)c3ncccc3C#N)ccc2c2NCCCc12
O=c1[nH]c2cc(CN3CCN(CC3)c3nnc(s3)C#N)ccc2c2NCCCc12
OC(=O)C1CCN(CC1)c1ccc(Nc2ncc(C(=O)Nc3c(F)cccc3Cl)c(NCC3CCCO3)n2)cc1
OC(=O)C1CCN(CC1)c1ccc(Nc2ncc(Cl)c(NCC3CCCO3)n2)cc1
OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
OCCCNc1ccc2c3ncnn3c(nc2c1)-c1ccc2OCOc2c1
OCCn1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O
OC[C@H](O)CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc12 |r|
OC[C@H]1CCCN1CCn1nc(Nc2c(Cl)cccc2Cl)c2cnc(Nc3ccccc3)nc12 |r|
ON1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc23)CC1
O[C@H]1CCN(C1)C(=O)Nc1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r|
Oc1ccc(Nc2ncc(Br)c(NCC3CCCO3)n2)cc1
Oc1ccc(Nc2ncc(Br)c(NCC3CCCO3)n2)cc1F
Oc1ccc(Nc2ncc(C(=O)Nc3c(F)cccc3Cl)c(NCC3CCCO3)n2)cc1
Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
Oc1cccc(CNC(=O)Nc2nc(cs2)-c2ccncc2)c1
Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
[#7]-c1nccn2c(nc(-c3ccc(cc3)-[#6](=[#6](/F)F)\c3ccccc3)c12)-[#6]-1-[#6]-[#6]-[#6]-1
[H][C@@]12C[C@@H]([C@H](OC)[C@@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |TLB:11:10:9:4.3.2,17:33:9:4.3.2,THB:24:32:9:4.3.2,5:4:9:10.31.33.32,30:31:9:4.3.2|
[H][C@]12C[C@@H](NCCOCCOCCOCCNC(=O)CCC3=[N+]4C(C=C3)=Cc3c(C)cc(C)n3[B-]4(F)F)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r,c:24,26,t:21|
[H][C@]12C[C@H]([C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)CCOCCOCCOCCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F |r,c:63,65,t:60|
[O-][N+](=O)c1ccc(N2CCN(Cc3ccc4c5NCCCc5c(=O)[nH]c4c3)CC2)c(F)c1
[O-][N+](=O)c1ccc(cc1F)N1CCN(Cc2ccc3c4NCCCc4c(=O)[nH]c3c2)CC1