Compound Name

SMILES String

CC(C)(O)CCOc1cc2c(-c3ccccc3[C@]2(O)C(F)(F)F)c(c1)-c1cnn(c1)C(C)(C)C(N)=O

CC(C)(O)CCCOc1cc2c(-c3ccccc3[C@]2(O)C(F)(F)F)c(c1)-c1cnn(c1)C(C)(C)C(N)=O

c1cc2c(cc1O)CN(C2)S(=O)(=O)c3ccc(cc3O)O

c1cc(c(cc1O)O)S(=O)(=O)N2Cc3cc(cc(c3C2)O)O

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1n(C)nc2ccc(F)cc12 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1nc2ccc(F)cc2o1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)C1Cc2ccccc2C1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1n(C)nc2cc(ccc12)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1nn(C)c2cc(ccc12)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1n(C)nc2cc(F)cc(F)c12 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1nn(C)c2cc(F)cc(F)c12 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cnc2ccc(F)cn12 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1n(C)nc2cc(F)c(F)cc12 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1nn(C)c2cc(F)c(F)cc12 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc2OC(F)(F)Oc2c1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc2nn(C)cc2c1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc2ccccc2o1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)C1CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)-c1ccccc1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)-c1ccc(F)cc1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cnn(c1C(F)(F)F)-c1ccc(F)cc1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(cc1)C1CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1c(C#N)c(nn1C)C1CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)C1CCOCC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(on1)C1CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1c(Cl)c(nn1C)C1CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(F)c(n1)C1CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(=O)n(c1)C1CC1 |r|

COc1ccc(cc1)-c1cc(no1)C(=O)N1C[C@H](C)n2c(C1)cnc2[C@@](C)(O)C(F)(F)F |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(on1)-c1ccc(F)cc1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(F)cc1C1CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(C#N)c(c1)C1CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C1CC1)C1CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(nc1)C1CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)-c1ccc(cc1)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnn1C1CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(-c2ccc(cc2)C#N)n(C)n1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(n[nH]1)-c1ccc(F)cc1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C1CC1)-c1ccc(cc1)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1CC(F)(F)F)C1CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(C2CC2)n(CC(F)(F)F)n1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cccc(n1)-c1ccc(F)cc1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ncccc1-c1ccc(F)cc1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1c(Cl)c(nn1C)-c1ccc(cc1)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1nn(C)c(c1Cl)-c1ccc(cc1)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(cn1)-c1ccc(F)cc1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cccc(n1)-c1ccc(cc1)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)-c1ccc(cc1)S(C)(=O)=O |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(cn1)-c1ccc(cc1)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1oc(nc1C)-c1ccc(cc1)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)-c1ccc(F)cc1F |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(c1)-c1ccc(F)cc1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cccc(c1)-c1ccccn1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)-c1ccc(cc1F)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(cc1)C1(O)CCC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(cc1)C1(O)CCCC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(-c2ccc(cc2)C#N)n(n1)C1CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(c1)-c1ccc(F)cc1C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(ccn1)-c1ccc(F)cc1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cnc(nc1)-c1ccccc1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(=O)n(c1)-c1ccc(F)cc1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(F)c(c1)-c1ccc(cn1)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cnc(cc1C)-c1ccc(F)cc1C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)C1CCC(CC1)n1cccn1 |r,wU:1.0,10.12,wD:10.13,(-2.01,.02,;-1.24,-1.31,;.3,-1.31,;1.07,-2.65,;.3,-3.98,;-1.24,-3.98,;-2.27,-5.13,;-3.68,-4.5,;-3.52,-2.97,;-2.01,-2.65,;-4.66,-1.94,;-5.8,-.91,;-4.66,-.4,;-6.06,-2.59,;-7.32,-1.7,;-6.06,-4.13,;-7.54,-2.99,;2.61,-2.65,;3.38,-3.98,;3.38,-1.31,;2.61,.02,;3.38,1.35,;4.92,1.35,;5.69,.02,;4.92,-1.31,;5.69,2.69,;5.06,4.09,;6.21,5.13,;7.54,4.36,;7.22,2.85,)|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)-c1ccc(F)cc1C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(c1)-c1ccc(cc1F)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(c1)-c1ccc(cc1C)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(F)c(c1)-c1ccnn1C |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(c1C)-c1ccc(cc1)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)-c1ccc(Cl)cn1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(c1)-c1ccc(cc1)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(ncc1F)-c1ccc(cc1)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(F)c(c1)-c1ncc(F)cc1C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(F)c(c1)-c1ccc(F)cn1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cncc(c1)-c1ccc(cc1F)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cncc(c1)-c1ccc(F)cc1C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)-c1ccc(cn1)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(C#N)c(c1)-n1cccn1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)-c1ccc(cc1C)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1c(C)c(nn1C)-c1ccc(cc1)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(C#N)c(c1)-c1ccc(F)cn1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(-c2ccc(cc2)C#N)c1F |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cccc(c1)-c1ccc(cn1)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cncc(c1)-c1ccc(F)cc1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)-c1ccc(F)cn1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(F)c(c1)-c1ccncc1F |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(F)c(c1)-c1cncc(F)c1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(F)c(c1)-c1ccncc1C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(C#N)c(c1)-n1cc(Cl)cn1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(ncc1F)-c1ccc(F)cc1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(-c2ccc(F)cc2)c1F |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(c1)-c1ccc(F)cc1F |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)C1CCC(CC1)n1cc(Cl)cn1 |r,wU:10.12,1.0,wD:10.13,(-2.01,-.75,;-1.24,-2.08,;.3,-2.08,;1.07,-3.41,;.3,-4.75,;-1.24,-4.75,;-2.27,-5.89,;-3.68,-5.26,;-3.52,-3.73,;-2.01,-3.41,;-4.66,-2.7,;-5.8,-1.67,;-4.53,-1.17,;-6.06,-3.35,;-7.14,-2.26,;-6.45,-4.84,;-7.54,-3.75,;2.61,-3.41,;3.38,-4.75,;3.38,-2.08,;2.61,-.75,;3.38,.59,;4.92,.59,;5.69,-.75,;4.92,-2.08,;5.69,1.92,;5.06,3.33,;6.21,4.36,;6.05,5.89,;7.54,3.59,;7.22,2.08,)|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)C1(C)CN(C1)c1ccc(F)cn1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)C1(C)CN(C1)C1CC(F)(F)C1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)[C@H]1CCN(C1)c1ccc(cn1)C#N |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(cc1)N1CCN(C)CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cnc(nc1)C1CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(c1)N1CCC(F)(F)CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(c1)C1CC1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ncncc1-c1ccc(F)cc1 |r|

C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nc(c1)C(F)(F)F)C1CC1 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc2OCCn2n1 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc2CCCn2n1 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1n[nH]c2ccccc12 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1cccc2[nH]ncc12 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1n[nH]c2CC(C)(C)CCc12 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1n[nH]c2ccc(F)cc12 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)[C@H]1NCCc2ccccc12 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)[C@H]1N(C)CCc2ccccc12 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)[C@H]1N(CCc2ccccc12)C(C)=O |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)C1CC1 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnn1C1CC1 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccn(n1)C1CC1 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(n[nH]1)C1CC1 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1[nH]nc(C2CC2)c1Cl |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(C2CC2)n(C)n1 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C1CC1)C#N |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1nnc(o1)C1CC1 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)C(C)(C)c1ccc(C(O)=O)c(c1)C1CC1 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1c(C#N)c(nn1C)C1CC1 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)C1(C)CC1 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(n(C)n1)C1(C)CC1 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)C(C)(C)c1ccc(cc1)-c1nn[nH]n1 |r|

C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1cn(C)nc1C1CC1 |r|

C[C@H]1CN(Cc2nnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)-c1ccccc1 |r|

C[C@H]1CN(Cc2nnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)C1CC1 |r|

CCNc1cc(F)cc2c1NC(=O)[C@]2(C)N1CCC[C@H](C1)Oc1ccc(C(O)=O)c(Cl)c1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Oc1ccc(O)c(C=O)c1 |r|

CCNc1cc(F)cc2c1NC(=O)[C@]2(C)N1CCC[C@H](C1)Oc1ccc(cc1)S(F)(=O)=O |r|

CCNc1cc(F)cc2c1NC(=O)[C@]2(C)N1CCC[C@H](C1)Oc1ccc(c(OC)c1)S(F)(=O)=O |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@@H](Cc2ccc(cc2)C(O)=O)C1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@@H](Cc2ccc(cc2)C(N)=O)C1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Oc1ccc(cc1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1ccc(cc1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1ccc(C#N)c(O)c1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@@H](C1)Nc1ccc(nc1)C(O)=O |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1ccc(nc1)C(O)=O |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1ccc(nc1)C(N)=O |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1ccc(nc1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1ccc(cn1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1cnc(cn1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1ccc(nn1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1cnc(nc1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1ccc(CO)nc1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1ccc(cc1)C(=O)CO |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1ccc(nc1)S(C)(=O)=O |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1ccc(O)nc1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1cnc(C#N)c(Cl)c1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@](C)(C1)Nc1ccc(nc1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)N(C)c1ccc(nc1)C(N)=O |r|

CCNc1cc(F)cc2c1NC(=O)C2(CC)N1CCC[C@H](C1)N(C(C)=O)c1ccc(nc1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(CC)N1CCC[C@H](C1)N(C(N)=O)c1ccc(nc1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1cccc(c1)S(F)(=O)=O |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1ccc(c(OC)c1)S(F)(=O)=O |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1ccc(cn1)S(F)(=O)=O |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1cc(C)c(cn1)S(F)(=O)=O |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1cccc(OS(F)(=O)=O)c1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1ccc(OS(F)(=O)=O)cc1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1ccc(OS(F)(=O)=O)nc1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)Nc1ccc(cc1)S(=O)(=O)C=C |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)NC(=O)c1cc(F)c(O)c(F)c1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)NC(=O)C1CCS(=O)(=O)CC1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@@H](C1)NC(=O)C1CC2(C1)CN(C2)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)NC(=O)C1CCN(CC1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(CC)N1CCC[C@H](C1)NC(=O)C1CC2(C1)CN(C2)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)NC(=O)C1CC2(C1)CN(C2)C(=O)CCl |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)NC(=O)C1CC2(C1)CN(C2)C(=O)C=C |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)NC(=O)c1cccc(c1)S(F)(=O)=O |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)NC(=O)c1ccc(cc1)S(F)(=O)=O |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCC[C@H](C1)NC(=O)c1cccc(OS(F)(=O)=O)c1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1C[C@H](F)C[C@H](C1)Nc1ccc(nc1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1C[C@@H](F)C[C@H](C1)Nc1ccc(nc1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1C[C@@H](C)C[C@H](C1)Nc1ccc(nc1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CC[C@H](F)[C@H](C1)Nc1ccc(nc1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(CC)N1CCC(F)[C@H](C1)Nc1ccc(nc1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CC[C@H](O)[C@H](C1)Nc1ccc(nc1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CC[C@@H](O)[C@H](C1)Nc1ccc(nc1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CC[C@@H]([C@H](C1)NC(C)=O)c1ccccc1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CC[C@@H]([C@H](C1)NS(=O)(=O)C=C)c1ccccc1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CC[C@@H]([C@H](C1)NC(=O)C1CN(C1)C#N)c1ccccc1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CC[C@@H]([C@H](C1)Nc1ccc(nc1)C#N)c1ccccc1 |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CC[C@@H]([C@H](C1)NC(C)=O)c1ccccc1Oc1ccc(cc1)C(O)=O |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CC[C@@H]([C@H](C1)NC(C)=O)c1ccccc1Oc1ccc(cc1)C(N)=O |r|

CCNc1cc(F)cc2c1NC(=O)C2(C)N1CC[C@@H]([C@H](C1)NC(C)=O)c1ccccc1Oc1ccc(cc1)C#N |r|

CCNc1cc(F)cc2c1NC(=O)[C@]2(C)N1CC[C@H]([C@H](C1)C(N)=O)c1ccccc1 |r|

CCNc1cc(F)cc2c1NC(=O)[C@]2(C)N1CC[C@H]([C@H](C1)C(=O)NC)c1ccccc1 |r|

CCNc1cc(F)cc2c1NC(=O)[C@]2(C)N1CC[C@H]([C@H](C1)C(=O)Nc1ccccc1)c1ccccc1 |r|

CCNc1cc(F)cc2c1NC(=O)[C@]2(C)N1CC[C@H]([C@H](C1)C(=O)NCc1ccccc1)c1ccccc1 |r|

CCNc1cc(F)cc2c1NC(=O)[C@]2(C)N1CC[C@@H]([C@@H](C1)C(N)=O)c1ccccc1 |r|

CC(C)(C)CNC(=O)CC1CNC(=O)c2cc(cn12)-c1ccsc1

CN1CCN(C[C@@H](NC(=O)C[C@H]2CNC(=O)c3cc(cn23)-c2cccc(Cl)c2)C2CCCCC2)CC1 |r|

NC(=O)c1cc([nH]c1-c1ccccc1)-c1ccnc(N)n1

COc1cc(O)c2c(CCCC(=O)C(=O)C(O)CCC[C@H](C)OC2=O)c1 |r|

Oc1ccc(cc1)-c1c(\C=C\C(=O)N2CCN(CC2)c2cccc(c2)C(F)(F)F)noc1-c1cc(Cl)c(O)cc1O

Oc1ccc(cc1)-c1c(\C=C\C(=O)N2CCN(CC2)c2ccc(Cl)c(Cl)c2)noc1-c1cc(Cl)c(O)cc1O

Oc1ccc(cc1)-c1c(\C=C\C(=O)N2CCN(CC2)c2ncccn2)noc1-c1cc(Cl)c(O)cc1O

Oc1ccc(cc1)-c1c(\C=C\C(=O)N2CCN(CC2)c2ccccn2)noc1-c1cc(Cl)c(O)cc1O

COc1cccc(c1)N1CCN(CC1)C(=O)\C=C\c1noc(c1-c1ccc(O)cc1)-c1cc(Cl)c(O)cc1O

COc1ccc(cc1)N1CCN(CC1)C(=O)\C=C\c1noc(c1-c1ccc(O)cc1)-c1cc(Cl)c(O)cc1O

COc1ccccc1N1CCN(CC1)C(=O)\C=C\c1noc(c1-c1ccc(O)cc1)-c1cc(Cl)c(O)cc1O

COc1ccc(cc1)-c1c(\C=C\C(=O)N2CCN(CC2)c2cccc(c2)C(F)(F)F)noc1-c1cc(Cl)c(O)cc1O

COc1ccc(cc1)-c1c(\C=C\C(=O)N2CCN(CC2)c2ccc(Cl)c(Cl)c2)noc1-c1cc(Cl)c(O)cc1O

COc1ccc(cc1)-c1c(\C=C\C(=O)N2CCN(CC2)c2ncccn2)noc1-c1cc(Cl)c(O)cc1O

COc1ccc(cc1)-c1c(\C=C\C(=O)N2CCN(CC2)c2ccccn2)noc1-c1cc(Cl)c(O)cc1O

COc1ccc(cc1)-c1c(\C=C\C(=O)N2CCN(CC2)c2cccc(OC)c2)noc1-c1cc(Cl)c(O)cc1O

COc1ccc(cc1)N1CCN(CC1)C(=O)\C=C\c1noc(c1-c1ccc(OC)cc1)-c1cc(Cl)c(O)cc1O

COc1ccc(cc1)-c1c(\C=C\C(=O)N2CCN(CC2)c2ccccc2OC)noc1-c1cc(Cl)c(O)cc1O

COc1ccc(cc1)-c1c(\C=C\C(=O)N2CCN(CC2)c2ccccc2)noc1-c1cc(Cl)c(O)cc1O

COc1ccc(cc1)-c1c(noc1-c1cc(Cl)c(O)cc1O)C(=O)NC1CCN(CC2CC2)CC1

COc1ccc(cc1)-c1c(noc1-c1cc(Cl)c(O)cc1O)C(=O)NC1CCN(CC(C)C)CC1

COc1ccc(CN2CCC(CC2)NC(=O)c2noc(c2-c2ccc(OC)cc2)-c2cc(Cl)c(O)cc2O)cc1

COc1ccc(cc1)-c1c(noc1-c1cc(Cl)c(O)cc1O)C(=O)NC1CCN(Cc2ccc(Cl)cc2Cl)CC1

COc1ccc(cc1)-c1c(noc1-c1cc(Cl)c(O)cc1O)C(=O)NC1CCN(Cc2ccncc2)CC1

CCNC(=O)N1CCC(CC1)NC(=O)c1noc(c1-c1ccc(OC)cc1)-c1cc(Cl)c(O)cc1O

COc1ccc(cc1)-c1c(noc1-c1cc(Cl)c(O)cc1O)C(=O)NC1CCN(CC1)S(C)(=O)=O

COc1ccc(cc1)-c1c(noc1-c1cc(Cl)c(O)cc1O)C(=O)NC1CCN(CC1)C(C)=O

COc1ccc(cc1)-c1c(noc1-c1cc(Cl)c(O)cc1O)C(=O)N1CCC(Cc2ccccc2)CC1

COc1ccc(cc1)-c1c(noc1-c1cc(Cl)c(O)cc1O)C(=O)NC1CCN(Cc2ccccc2)CC1

COc1ccc(cc1)-c1c(noc1-c1cc(Cl)c(O)cc1O)C(=O)Nc1ccncc1

COc1ccc(cc1)-c1c(noc1-c1cc(Cl)c(O)cc1O)C(=O)Nc1ccc(cc1)N(C)C

COc1ccc(cc1)-c1c(noc1-c1cc(Cl)c(O)cc1O)C(=O)NCc1ccc(Cl)cc1Cl

C[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:9.10,7.8|

CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(C(C)C)c(O)cc1O

COc1ccc(cc1)-c1c(C)[nH]nc1-c1ccc(O)cc1O

COc1cc(Nc2c(cnc3cc(C#CCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl

c1cc(cc(c1)Nc2ncc(c(n2)NCCCNC(=O)C3CCC3)C4CC4)CN5CCOCC5

c1cc(cc(c1)NC(=O)N2CCCC2)Nc3ncc(c(n3)NCCCN)I

Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)C1CC1

c1cc(cc(c1)NC(=O)N2CCCC2)Nc3ncc(c(n3)NCCCNC(=O)c4cccs4)I

C1CC(C1)c1cc(Nc2nc(Nc3ccc4[nH]cnc4c3)nc3ccccc23)n[nH]1

CCN1CCN(CC\C=C\c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(cnc3c2)C#N)CC1

Oc1cc(CNC=C2C(=O)NC(=O)c3ccc(I)cc23)ccc1-c1ccoc1 |w:6.5|

O[C@H]1CC[C@@H](CC1)c1[nH]ncc1-c1ccnc(NC2CCCC2)n1 |r,wU:4.7,wD:1.0,(-.62,.56,;.73,1.31,;2.05,.52,;3.4,1.27,;3.42,2.81,;2.09,3.6,;.76,2.85,;4.88,3.29,;5.35,4.76,;6.89,4.76,;7.37,3.3,;6.14,2.4,;6.14,.86,;4.81,.09,;4.81,-1.46,;6.14,-2.23,;7.48,-1.46,;8.82,-2.23,;8.82,-3.77,;7.58,-4.66,;8.05,-6.13,;9.59,-6.12,;10.07,-4.66,;7.48,.09,)|

FC(F)(F)c1cc(NC(=O)C(Cl)Cl)ccc1Cl

[O-]C(=O)C(Cl)Cl

CCOC(=O)c1cnn2c(ccnc12)-c1cccc(NC(=O)c2cccc(c2)C(F)(F)F)c1

Cc1ccc2C(N=O)C(=O)N(Cc3cc(F)cc4COCOc34)c2c1

CC1(C)C(=O)N([C@H]2CCc3c2cccc3O)c2nc(Nc3ccccc3)ncc12 |r|

Cc1n[nH]c2ccc(cc12)-c1cc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cnc1-c1ccoc1 |r|

Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)c4ccccc4)nc3-c12

CNC(=O)c1nn(C)c-2c1CCc1cnc(NC3CCN(CC3)C(=O)C3CCN(CC3)S(C)(=O)=O)nc-21

CC(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O

CN(C)Cc1ccc(cc1)-c1cnn2c(ccnc12)-c1cccc(NC(=O)c2cccc(c2)C(F)(F)F)c1

FC(F)(F)c1cccc(c1)C(=O)Nc1cccc(c1)-c1ncnc2sc(cc12)-c1ccncc1

COc1cc(Nc2c(cnc3cc(\C=C\CCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl

COc1ccc(cc1Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O)N1CCN(C)CC1

CC(C)COC(=O)Nc1ccc(cc1)-c1cnc2c(cnn2c1N)-c1ccc(cc1)N1CCN(C)CC1

Clc1ccc(CNc2ccc3ncc(-c4ccc(cc4)C(=O)NCCN4CCCC4)n3n2)cc1Cl

Clc1ccc(CNc2ccc3ncc(-c4ccc(cc4)C(=O)NC[C@@H]4CCCN4)n3n2)cc1Cl |r|

O=C(NC[C@@H]1CCCN1)c1ccc(cc1)-c1cnc2ccc(NCC3CC3)nn12 |r|

Clc1cccc(CNc2ccc3ncc(-c4ccc(cc4)C(=O)NC[C@@H]4CCCN4)n3n2)c1 |r|

CN(C)CCNC(=O)c1ccc(cc1)-c1cnc2ccc(NCC3CC3)nn12

CCCCCCOC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|

O=C(N[C@H](CN1CCCC1)c1ccccc1)c1cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCOCC3)c2s1 |r|

CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(cn2)N2CCC(CC2)N(C)C)n1

CC(C)c1[nH]nc(c1-c1ccnc(Nc2ccc(cn2)N2CCC(CC2)N(C)C)n1)C(F)(F)F

c1cncc(c1)C#Cc1n[nH]c2ncccc12

c1cnc2[nH]nc(C#Cc3ccncc3)c2c1

N#Cc1ccc(cc1)C#Cc1n[nH]c2ccccc12

c1cc(cs1)C#Cc1n[nH]c2ccccc12

FC(F)(F)c1cc(cc(c1)C(F)(F)F)C#Cc1n[nH]c2ccccc12

Nc1ccccc1C#Cc1n[nH]c2ccccc12

C1CC1C#Cc1n[nH]c2ccccc12

C1CCC(C1)C#Cc1n[nH]c2ccccc12

Nc1cccc(c1)C#Cc1n[nH]c2ccccc12

c1ccc(nc1)C#Cc1n[nH]c2ccccc12

CN(C)CC#Cc1n[nH]c2ccccc12

c1ccc2c(n[nH]c2c1)C#Cc1ccncc1

c1ccc2c(n[nH]c2c1)C#Cc1cccnc1

Fc1cc(F)cc(c1)C#Cc1n[nH]c2ccccc12

c1ccc(cc1)C#Cc1n[nH]c2ccccc12

Nc1ccc(cc1)C#Cc1n[nH]c2ccccc12

COc1cc(O)c2c(CCC[C@H](O)CC(=O)C=CC[C@H](C)OC2=O)c1 |r,w:17.17|

CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2ncc3CCc4c(nn(CCO)c4-c3n2)C(N)=O)c1

CCN1CCN(CC1)c2ccc(cc2)Nc3cc(ncn3)N(C)C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl

N[C@@H](CC(N)=O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|

CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc(c2Cl)Cl)C(=O)N3CCC(=O)N(CC3)CCN(C)C

Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C

Fc1ccc2[nH]c(cc2c1)C(=O)N1C[C@]2(CCN(C2)C2CCCNC2)c2ccccc12 |r|

Fc1ccc2cc([nH]c2c1)C(=O)N1C[C@]2(CCN(C2)C2CCNC2)c2ccccc12 |r|

C[C@@H]1CCC(CN1)N1CC[C@@]2(C1)CN(C(=O)c1cc3ccccc3[nH]1)c1ccccc21 |r|

C[C@@H]1CCC(CN1)N1CC[C@@]2(C1)CN(C(=O)c1cc3ccc(F)cc3[nH]1)c1ccccc21 |r|

CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2nccc(n2)-c2cc(cn2C)C(N)=O)c1

CN1CCN(CC1)c1ccc(OC(F)(F)F)c(Nc2nccc(n2)-c2cc3c(CCNC3=O)n2C)c1

COc1ccc(cc1)-c1ocnc1C(=O)NCc1ccncc1

C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)C(=O)N(C)Cc1ccc2nccnc2c1 |r|

C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc(Cl)nc2[nH]ccc12 |r|

C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc(Cl)ncc1C |r|

C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc(Cl)nc2ccsc12 |r|

CN(Cc1ccc2c(c1)nccn2)C(=O)c3ccc(cc3)N(Cc4ccccc4)C(=O)c5ccc(cc5O)O

COc1ccc(CN(C)C(=O)c2ccc(cc2)N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1

Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccccc1)C(=O)c1ccc(O)cc1O

Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CN2CCCC2)cc1)C(=O)c1ccc(O)cc1O

Cc1cnc(Cl)nc1-c1ccc2N([C@H](CCc2c1)c1cccnc1)C(=O)c1ccc(O)cc1O |r|

C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O |r|

C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc2ccccc2cc1C |r|

C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O |r|

CN(C(=O)c1ccc(O)cc1O)c1ccc(cc1)C(=O)N1CC(Oc2ccccc12)C(O)=O

Oc1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)c(O)c1

CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1C)-c1cc(Cl)c(O)cc1O |(3.1,-6.74,;2.33,-5.41,;3.1,-4.07,;2.33,-2.74,;3.1,-1.41,;.79,-2.74,;-.12,-3.99,;-1.58,-3.51,;-1.58,-1.97,;-.12,-1.49,;.28,-.01,;-.81,1.08,;-.41,2.57,;1.08,2.97,;1.48,4.46,;2.96,4.85,;4.05,3.77,;5.54,4.16,;5.94,5.65,;4.85,6.74,;3.36,6.34,;2.17,1.88,;1.77,.39,;2.86,-.7,;-2.67,-.88,;-2.27,.61,;-3.36,1.7,;-2.96,3.18,;-4.85,1.3,;-5.94,2.39,;-5.25,-.19,;-4.16,-1.28,;-4.56,-2.77,)|

CC1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O

Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CNC(=O)C(F)F)cc1)C(=O)c1ccc(O)cc1O

CN(C)C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1 |r|

C[C@@H]1CN([C@@H](C)CN1C(=O)c1ccc(cc1)C#N)C(=O)[C@@](C)(O)C(F)(F)F |r|

C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,c:7,t:9|

COc1ccc(cc1)N(C)C(=O)c1ccc(O)cc1O

COc1cc2CCN(C(c3cccnc3)c2cc1OC)C(=O)c1ccc(O)cc1O

S(Sc1nccs1)c1nccs1

S(Sc1nc2ccccc2s1)c1nc2ccccc2s1

[O-][N+](=O)c1ccc2nc(SSc3nc4ccc(cc4s3)[N+]([O-])=O)sc2c1

OC(=O)C1CN(CCO1)C(=S)SSC(=S)N1CCOC(C1)C(O)=O

CN(C)C(=O)OCC1CN(CCCO1)C(=S)SSC(=S)N1CCCOC(COC(=O)N(C)C)C1

COc1ccc2nc(SSc3nc4ccc(OC)cc4s3)sc2c1

COC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COC |r|

Cc1ccc(OCC2CN(CCCO2)C(=S)SSC(=S)N2CCCOC(COc3ccc(C)cc3)C2)cc1

S(Sc1nc2cccnc2s1)c1nc2cccnc2s1

OC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1CO |r|

OCC1CN(CCO1)C(=S)SSC(=S)N1CCOC(CO)C1

C[C@H]1CN(C[C@@H](C)O1)C(=S)SSC(=S)N1C[C@H](C)O[C@H](C)C1 |r|

CC(=O)OCC1CN(CCO1)C(=S)SSC(=S)N1CCOC(COC(C)=O)C1

[H][C@]12CCCC[C@]1([H])N(CCO2)C(=S)SSC(=S)N1CCO[C@@]2([H])CCCC[C@]12[H] |r|

CC1CN(CCO1)C(=S)SSC(=S)N1CCOC(C)C1

COCC1CN(CCO1)C(=S)SSC(=S)N1CCOC(COC)C1

CC1CCc2nc(SSc3nc4CCC(C)Cc4s3)sc2C1

S=C(SSC(=S)N1CCCOC(COc2ccccc2)C1)N1CCCOC(COc2ccccc2)C1

CCOCC1CN(CCCO1)C(=S)SSC(=S)N1CCCOC(COCC)C1

CCOCC1CN(CCO1)C(=S)SSC(=S)N1CCOC(COCC)C1

S=C(SSC(=S)N1CCOC(COc2ccccc2)C1)N1CCOC(COc2ccccc2)C1

CCCCOCC1CN(CCCO1)C(=S)SSC(=S)N1CCCOC(COCCCC)C1

C1Cc2nc(SSc3nc4CCOCc4s3)sc2CO1

C1Cc2nc(SSc3nc4CCCc4s3)sc2C1

OCCOCC1CN(CCCO1)C(=S)SSC(=S)N1CCCOC(COCCO)C1

OCC1CN(CCCO1)C(=S)SSC(=S)N1CCCOC(CO)C1

COC(=O)C1CN(CCO1)C(=S)SSC(=S)N1CCOC(C1)C(=O)OC

S=C(SSC(=S)N1CCOc2ccccc12)N1CCOc2ccccc12

Cc1ccc(OCC2CN(CCO2)C(=S)SSC(=S)N2CCOC(COc3ccc(C)cc3)C2)cc1

CN(C)C(=O)OCC1CN(CCO1)C(=S)SSC(=S)N1CCOC(COC(=O)N(C)C)C1

COC[C@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@@H]1COC |r|

S=C(SSC(=S)N1CCOCC1)N1CCOCC1

OC(=O)C1CCc2nc(SSc3nc4CCC(Cc4s3)C(O)=O)sc2C1

S=C(SSC(=S)N1CCOC(COc2cccc3ccccc23)C1)N1CCOC(COc2cccc3ccccc23)C1

C1CCc2sc(SSc3nc4CCCCc4s3)nc2C1

CCOC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COCC |r|

CCCCCCCCCCOCC1CN(CCCO1)C(=S)SSC(=S)N1CCCOC(COCCCCCCCCCC)C1

OC1CN(C1)C(=S)SSC(=S)N1CC(O)C1

COCC1CN(CCCO1)C(=S)SSC(=S)N1CCCOC(COC)C1

CC1(C)CCc2nc(SSc3nc4CCC(C)(C)Cc4s3)sc2C1

C(C(=O)O)(Cl)Cl

C1CCc2nc(SSc3nc4CCCCCc4s3)sc2CC1

CCOC(=O)C1CCc2nc(SSc3nc4CCC(Cc4s3)C(=O)OCC)sc2C1

S=C(SSC(=S)N1CCCOCC1)N1CCCOCC1

c1ccn2c(c1)ncc2C3=C(C(=O)NC3=O)c4cn5c6c4cc(cc6CN(CC5)C(=O)N7CCCCC7)F

CC(C)OC(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:12|

O=C(N1CCCCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:15|

CN(C)C(=O)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:11|

O=C(N1CCOCC1)N1CCn2cc(C3=C(C(=O)NC3=O)c3cnc4ccccn34)c3cccc(C1)c23 |t:15|

Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCOc2cc1NCc1cncs1)n3

Nc1nccn2c(nc(-c3ccc4ccc(nc4c3)-c3ccccc3)c12)[C@@H]1C[C@H](CN2CCC2)C1 |wU:26.30,28.33,(7.04,-25.52,;7.05,-27.06,;5.72,-27.83,;5.72,-29.37,;7.05,-30.15,;8.39,-29.37,;9.86,-29.85,;10.77,-28.6,;9.86,-27.34,;10.64,-26.02,;9.88,-24.69,;10.64,-23.36,;12.19,-23.36,;12.96,-22.02,;14.5,-22.04,;15.28,-23.37,;14.5,-24.71,;12.96,-24.7,;12.18,-26.03,;16.82,-23.38,;17.59,-24.72,;19.13,-24.72,;19.9,-23.38,;19.12,-22.05,;17.59,-22.05,;8.39,-27.82,;10.34,-31.32,;9.65,-32.69,;11.02,-33.38,;11.5,-34.85,;10.47,-35.99,;8.93,-36.07,;9.01,-37.61,;10.55,-37.53,;11.72,-32.01,)|

NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1

C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|

CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C

CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)[nH]nc2C1(C)C

O=C1NCCc2[nH]c(cc12)-c1ccncc1

CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)n(c(n4)Nc5ccccc5)C6CCCC6

COc1ccc(cc1OC(=O)C(Cl)Cl)C(=O)c1cc(OC)c(OC)c(OC)c1

c1cc(c(cc1Cl)CNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCOC4=O)Cl

Clc1ccc(Cl)c(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)c1

COc1ccccc1CNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCCC4=O

COc1ccc(CCNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC3CCCC3)n2)cc1OC

Cc1c(F)c(ccc1C(=O)N1CCOc2ccc(cc2C1)-c1ccc(N)nc1)S(C)(=O)=O

[O-][N+](=O)c1ccccc1-c1n[nH]cc1C=C1C(=O)Nc2ccccc12 |w:14.15|

OCCN1CCN(CCOc2ccc3c(c2)occ(-c2ccc(Br)cc2)c3=O)CC1

COc1ccc(cc1OC)-c1c(C)c2ccc(OCCN3CCN(CCO)CC3)cc2oc1=O

CC(C)Oc1ccc(cc1[N+]([O-])=O)C(=O)C(Cl)Cl

CCc1ccc(cc1[N+]([O-])=O)C(=O)C(Cl)Cl

CC(C)c1ccc(cc1[N+]([O-])=O)C(=O)C(Cl)Cl

OCCn1nc(nc1[C@@H]1CCCCN1Cc1ccccc1)C1CCOCC1 |r|

CN(Cc1cnc2ccccn12)C(=O)c1cc(COc2ccc3OCOc3c2)[nH]n1

[#6]\[#6](-[#6])=[#6]\[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-c2c(-[#6])n(-[#6])n(-c3ccccc3)c2=O)-[#6]-[#6@@H]-1-[#6]-[#6]-[#8] |r|

CCCCN(Cc1ccncc1)C(=O)c1cc(n[nH]1)-c1ccccc1O

[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|

[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|

C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC

CC(C)NC(=O)COc1coc(CN2CCN(CC2)c2ccccc2F)cc1=O

CN(C)C(=O)c1ccc(cc1)N(Cc1cc(Br)cs1)C(=O)c1ccc(O)cc1O

CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(cc1)C#N)C(=O)c1ccc(O)cc1O

CN(C)C(=O)c1ccc(cc1)N(CC1CCCCC1)C(=O)c1ccc(O)cc1O

CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(Cl)o1)C(=O)c1ccc(O)cc1O

CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(I)o1)C(=O)c1ccc(O)cc1O

CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(s1)C#N)C(=O)c1ccc(O)cc1O

CN(C)C(=O)c1ccc(cc1)N(Cc1ncc(Br)s1)C(=O)c1ccc(O)cc1O

CN(C)C(=O)c1ccc(cc1)N(Cc1ccccc1)C(=O)c1ccc(O)cc1O

CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(O)cc1)C(=O)c1ccc(O)cc1O

CN(C)C(=O)c1ccc(cc1)N(Cc1ccco1)C(=O)c1ccc(O)cc1O

CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(Br)s1)C(=O)c1ccc(O)cc1O

CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(Br)o1)C(=O)c1ccc(O)cc1O

CN(C)C(=O)c1ccc(cc1)N(Cc1cnc(Br)s1)C(=O)c1ccc(O)cc1O

CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(F)cc1)C(=O)c1ccc(O)cc1O

CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(C)o1)C(=O)c1ccc(O)cc1O

Cc1cccc(NC(=O)CSc2n[nH]c(n2)-c2ccccc2O)c1C

CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1

C[C@H]1CCc2c(C1)sc1nc(SCCN3CCCC3)n(N)c(=O)c21 |r|

CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2c(C)[nH]nc2n1

CC(C)(CO)c1ccc(Nc2ccc(cc2[N+]([O-])=O)C(=O)C(Cl)Cl)cc1

CC1(c2cccc(c2NC1=O)NC)C

Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1

Fc1ccc(Cn2cccc(C(=O)NCCC(=O)Nc3ccc4NC(=O)\C(=C/c5cnc[nH]5)c4c3)c2=O)cc1F

Fc1ccc(Cn2cccc(C(=O)NCCC(=O)Nc3ccc4NC(=O)C(=Cc5cccs5)c4c3)c2=O)cc1F

Fc1ccc(Cn2cccc(C(=O)NCCC(=O)Nc3ccc4NC(=O)\C(=C/c5ncc[nH]5)c4c3)c2=O)cc1F

Fc1ccc(Cn2cccc(C(=O)NCCCC(=O)Nc3ccc4NC(=O)\C(=C/c5cnc[nH]5)c4c3)c2=O)cc1F

Fc1ccc(Cn2cccc(C(=O)NCCCC(=O)Nc3ccc4NC(=O)C(=Cc5cccs5)c4c3)c2=O)cc1F |w:28.28|

Fc1ccc(Cn2cccc(C(=O)Nc3cccc(c3)C(=O)Nc3ccc4NC(=O)\C(=C/c5cnc[nH]5)c4c3)c2=O)cc1F

Cc1ccc(C(=O)NCC(=O)Nc2ccc3NC(=O)\C(=C/c4cnc[nH]4)c3c2)c(=O)n1Cc1ccc(F)c(F)c1

Cc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc3NC(=O)\C(=C/c4cnc[nH]4)c3c2)c2ccccc2)c(=O)n1Cc1ccc(F)c(F)c1 |r|

Cc1c(Br)cc(C(=O)NCC(=O)Nc2ccc3NC(=O)\C(=C/c4cnc[nH]4)c3c2)c(=O)n1Cc1ccc(F)c(F)c1

Cc1c(Br)cc(C(=O)N[C@@H](C(=O)Nc2ccc3NC(=O)\C(=C/c4cnc[nH]4)c3c2)c2ccccc2)c(=O)n1Cc1ccc(F)c(F)c1 |r|

Fc1ccc(Cn2cccc(C(=O)N[C@@H](C(=O)Nc3ccc4NC(=O)\C(=C/c5cnc[nH]5)c4c3)c3ccccc3)c2=O)cc1F |r|

Cc1ncc2c(n1)[nH]c1c(cccc21)C1CC1

NC(=O)Nc1ccc2NC(=O)\C(=C/c3ccc[nH]3)c2c1

NC(=O)Nc1ccc2NC(=O)\C(=C/c3cc(c[nH]3)-c3ccccn3)c2c1

CN(C)CCNC(=O)c1cccc(c1)-c1c[nH]c(\C=C2/C(=O)Nc3ccc(NC(N)=O)cc23)c1

C\C(=C1\C(=O)Nc2ccc(NC(N)=O)cc12)c1cc(CNC(=O)C2CCNCC2)c[nH]1

CNC(=O)c1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CCOCC2)c1

CN(CC1OCCO1)C(=O)c1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CC2)c1

CC(=O)Nc1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CCOCC2)c1

COc1cc2CCN(CC(=O)Nc3ccc4NC(=O)\C(=C/c5cnc[nH]5)c4c3)Cc2cc1OC

O\N=C1\C(\Nc2ccccc\12)=C1\C(=O)Nc2cc(Br)ccc12

Fc1ccc(Cn2cccc(C(=O)NC(C(=O)Nc3ccc4NC(=O)\C(=C/c5cnc[nH]5)c4c3)c3ccccc3)c2=O)cc1F

CNc1nc(cc(n1)-c1ccc2c(N)n[nH]c2c1)N1C[C@H](CC[C@H]1C)C(=O)NC1CCCCC1 |r|

Cn1cc(-c2nnc(N)nc2-c2c[nH]c3ccc(Br)cc23)c2cc(Br)cnc12

Cn1cc(-c2nnc(N)nc2-c2c[nH]c3ccc(F)cc23)c2cc(Br)cnc12

Cn1cc(-c2nc(N)nnc2-c2c[nH]c3ccc(Br)cc23)c2cc(Br)cnc12

Cn1cc(-c2nc(N)nnc2-c2c[nH]c3ccc(F)cc23)c2cc(Br)cnc12

COc1ccc2[nH]cc(-c3nnc(N)nc3-c3cn(C)c4ncc(Br)cc34)c2c1

ClC(Cl)C(=O)c1ccccc1

[#6]-[#8]-[#6](=O)-[#6@H](-[#6]-[#16]-[#6@H](-[#6]\[#6]=[#6](\[#6])-[#6])-[#6]-1=[#6]-[#6](=O)-c2c(-[#8])ccc(-[#8])c2-[#6]-1=O)-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6]-[#6@@H]-1-[#6]-[#6]-[#16]-[#6](-[#16]-1)-c1ccccc1-[#6] |r,t:13|

Nc1ccc(cc1)[As]1SCCCS1

ClC(Cl)C(=O)Nc1ccc(cc1)[As]1SCCCS1

ClC(Cl)C(=O)NCCC(=O)Nc1ccc(cc1)[As]1SCCCS1

ClC(Cl)C(=O)NCCCC(=O)Nc1ccc(cc1)[As]1SCCCS1

ClC(Cl)C(=O)NCCCCC(=O)Nc1ccc(cc1)[As]1SCCCS1

ClC(Cl)C(=O)NCCCCCC(=O)Nc1ccc(cc1)[As]1SCCCS1

ClC(Cl)C(=O)NCCCCCCC(=O)Nc1ccc(cc1)[As]1SCCCS1

ClC(Cl)C(=O)NCCCCCCCC(=O)Nc1ccc(cc1)[As]1SCCCS1

ClC(Cl)C(=O)NCCCCCCCCCCCC(=O)Nc1ccc(cc1)[As]1SCCCS1

Nc1ccccc1[As]1SCCCS1

ClC(Cl)C(=O)Nc1ccccc1[As]1SCCCS1

ClC(Cl)C(=O)NCCC(=O)Nc1ccccc1[As]1SCCCS1

ClC(Cl)C(=O)NCCCC(=O)Nc1ccccc1[As]1SCCCS1

ClC(Cl)C(=O)NCCCCC(=O)Nc1ccccc1[As]1SCCCS1

ClC(Cl)C(=O)NCCCCCC(=O)Nc1ccccc1[As]1SCCCS1

ClC(Cl)C(=O)NCCCCCCC(=O)Nc1ccccc1[As]1SCCCS1

ClC(Cl)C(=O)NCCCCCCCC(=O)Nc1ccccc1[As]1SCCCS1

ClC(Cl)C(=O)NCCCCCCCCCCCC(=O)Nc1ccccc1[As]1SCCCS1

Cc1cc(C)c(S(=O)(=O)NCCO)cc1NS(=O)(=O)c1ccc(Cl)cc1

Cn1cc(-c2nnc(N)nc2-c2cn(C)c3ccc(F)cc23)c2ccccc21

COc1ccc2c(c1)c(-c1nc(N)nnc1-c1cn(C)c3ccc(Br)cc13)cn2C

Cc1cc2c(-c3ccccc3C2(O)C(F)(F)F)c(c1)-c1cnn(CCO)c1

CC(C)c1cc(-c2onc(C(N)=O)c2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O

[H][C@]1(CN2CCC2)C[C@]([H])(C1)n1cc(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc12 |wD:8.9,1.0,(6.47,-15.11,;5.71,-13.78,;4.93,-15.11,;5.69,-16.44,;5.68,-17.98,;7.22,-17.99,;7.23,-16.45,;5.31,-12.3,;6.81,-11.9,;6.02,-10.55,;7.2,-13.39,;7.59,-10.56,;6.61,-9.37,;7.45,-8.07,;7.04,-6.58,;5.56,-6.19,;5.15,-4.71,;6.24,-3.6,;7.73,-3.99,;8.81,-2.89,;10.15,-3.66,;11.48,-2.89,;12.81,-3.66,;14.12,-2.9,;14.13,-1.36,;12.8,-.59,;11.48,-1.36,;8.13,-5.47,;8.94,-8.47,;10.35,-7.7,;10.34,-6.15,;11.69,-8.46,;11.69,-10.01,;10.35,-10.79,;9.02,-10.01,)|

COc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|

COc1cc2c(cc1NC(=O)/C=C/CN3CCCCC3)c(ncn2)Nc4ccc(c(c4)Cl)F

C[C@@]1(O)C[C@@H](C1)c1nc(-c2ccc3ccc(nc3c2)-c2ccccc2)c2c(N)nccn12 |r,wU:1.1,4.6,wD:1.0,(18.42,-37.26,;17.1,-36.49,;16.31,-37.82,;17.79,-35.11,;16.41,-34.42,;15.72,-35.8,;15.93,-32.97,;16.83,-31.71,;15.91,-30.47,;16.38,-29.01,;15.35,-27.88,;15.81,-26.41,;17.32,-26.08,;17.78,-24.62,;19.27,-24.29,;20.31,-25.42,;19.85,-26.89,;18.35,-27.21,;17.89,-28.68,;21.81,-25.09,;22.85,-26.23,;24.35,-25.9,;24.82,-24.43,;23.77,-23.29,;22.27,-23.63,;14.45,-30.96,;13.11,-30.19,;13.11,-28.65,;11.78,-30.96,;11.78,-32.51,;13.12,-33.28,;14.46,-32.5,)|

CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3-c3ccc4ncccc4c3)C(C)(C)C)c(F)c2)ccn1

c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)([C@@H]4CCCCN4)O

O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1

CCc1cccc(CC)c1NC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccc(cc3OC(F)(F)F)C(=O)NC3CCN(C)CC3)nc-21

O=C1c2ccccc2-c2n[nH]c3cccc1c23