447 SMILES Strings for Cytochrome P450 1B1
Compound Name
SMILES String
Br.Cc1ccc(cc1)C(=O)Cn1c2CCCCc2sc1=N
Brc1ccc(N\N=N\c2ccc(Br)cc2)cc1
Brc1ccc(\C=C\C(=O)c2ccc[nH]2)cc1
Brc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1
Brc1ccc(cc1)\N=N\N1CCOCC1
Brc1ccc2nc3-c4[nH]c5ccccc5c4CCn3c(=O)c2c1
Brc1cccc(\C=C\C(=O)c2ccc[nH]2)c1
Brc1cccc(c1)C(=O)\C=C\c1cccnc1
C#Cc1cc2ccc3cccc4ccc(c1)c2c34
C(c1ccc(Nc2nc(cs2)-c2nccs2)cc1)n1ccnc1
C(c1ccc(Nc2nc(cs2)-c2nccs2)cc1)n1cncn1
C1CN(CCO1)\N=N\c1ccccc1
C1CN(CCO1)c1ccc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2)cc1
C1CN(CCO1)c1ccc(Nc2nc(cs2)-c2nc(cs2)-c2ccccn2)cc1
C1CN(CCO1)c1ccc(Nc2nc(cs2)-c2nc(cs2)-c2cccnc2)cc1
C1CN(CCO1)c1ccc(Nc2nc(cs2)-c2nc(cs2)-c2ccncc2)cc1
C1CN(CCO1)c1ccc(Nc2nc(cs2)-c2nccs2)cc1
C1Oc2ccc(Nc3nc(cs3)-c3nccs3)cc2O1
C=C=C[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:6.9,wD:3.2,(59.29,-14.71,;57.96,-13.94,;56.63,-13.16,;55.29,-13.92,;53.96,-13.14,;52.62,-13.9,;52.62,-15.44,;53.95,-16.22,;55.28,-15.46,;51.29,-16.2,;51.29,-17.75,;49.94,-18.52,;49.94,-20.06,;48.61,-17.75,;47.28,-18.52,;45.94,-17.75,;45.94,-16.21,;44.62,-15.45,;44.61,-13.92,;45.94,-13.14,;47.27,-13.9,;47.27,-15.44,;48.61,-16.2,;49.95,-15.42,)|
C=C=C[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:6.9,3.2,(58.87,-5.43,;57.55,-4.66,;56.22,-3.88,;54.88,-4.64,;54.87,-6.18,;53.53,-6.93,;52.21,-6.16,;52.21,-4.62,;53.55,-3.86,;50.88,-6.92,;50.87,-8.47,;49.53,-9.24,;49.53,-10.78,;48.2,-8.46,;46.87,-9.24,;45.53,-8.47,;45.53,-6.92,;44.21,-6.17,;44.2,-4.64,;45.53,-3.86,;46.86,-4.62,;46.86,-6.15,;48.2,-6.92,;49.53,-6.14,)|
CC#Cc1ccc(cc1)-c1ccccc1
CC#Cc1ccc2c(ccc3ccccc23)c1
CC(=C)C1CCC(CO)=CC1 |c:8|
CC(=O)S[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:7.10,wD:4.3,(20.04,-15.07,;18.7,-15.83,;18.69,-17.37,;17.37,-15.05,;16.03,-15.81,;14.7,-15.03,;13.36,-15.79,;13.36,-17.33,;14.68,-18.11,;16.01,-17.35,;12.02,-18.1,;12.02,-19.64,;10.68,-20.41,;10.67,-21.95,;9.34,-19.64,;8.01,-20.42,;6.68,-19.64,;6.68,-18.1,;5.35,-17.34,;5.34,-15.81,;6.67,-15.03,;8,-15.8,;8.01,-17.33,;9.35,-18.09,;10.68,-17.32,)|
CC(=O)S[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:7.10,4.3,(19.82,-3.5,;18.48,-4.26,;18.47,-5.8,;17.15,-3.48,;15.81,-4.24,;15.79,-5.78,;14.46,-6.54,;13.14,-5.76,;13.14,-4.22,;14.48,-3.46,;11.8,-6.52,;11.8,-8.07,;10.46,-8.84,;10.45,-10.38,;9.13,-8.07,;7.79,-8.84,;6.46,-8.07,;6.46,-6.53,;5.14,-5.77,;5.12,-4.24,;6.45,-3.46,;7.79,-4.22,;7.79,-5.76,;9.13,-6.52,;10.46,-5.74,)|
CC(=O)c1ccc(N\N=N\c2ccc(cc2)C(C)=O)cc1
CC(C)(O)CCCC1(C)CC(=O)c2cc(O)c(Br)cc2O1
CC(C)c1sc(nc1-c1ccccc1)-c1csc(Nc2cccc(F)c2)n1
CC(CCCC(C)(C)O)=CC(=O)c1cc(O)c(Br)cc1O |w:9.9|
CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1 |r,t:11|
CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
CCOc1c(OC)cc(\C=C\C(=O)c2ccncc2)cc1OC
CCOc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC
CCOc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OCC
CCOc1cc(\C=C\C(=O)c2ccncc2)cc(OCC)c1OCC
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O |r|
CCc1cc2CC(Cc2cc1CC)NC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
CCc1ccc(\C=C\C(=O)c2ccc[nH]2)o1
CCc1sc(nc1-c1ccccc1)-c1csc(Nc2cc(Cl)cc(Cl)c2)n1
CCc1sc(nc1-c1ccccc1)-c1csc(Nc2cc(OC)cc(OC)c2)n1
CCc1sc(nc1-c1ccccc1)-c1csc(Nc2cccc(F)c2)n1
CCc1sc(nc1-c1ccncc1)-c1csc(Nc2ccc(cc2)N2CCOCC2)n1
CN(C)c1ccc(\C=C\C(=O)c2ccc[nH]2)cc1
CN(C)c1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1
CN1CCN(CC1)c1cc(Cl)cc(c1)-c1cc(=O)c2ccc3ccccc3c2o1
CN1CCN(CC1)c1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1
CN1CCN(CC1)c1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1
CN1[C@@H]2N(CCc3c2[nH]c2ccccc32)C(=O)c2ccccc12 |r|
CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
COc1c(O)ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc12
COc1c(ccc2occc12)-c1cc(-c2ccccc2)n(n1)-c1ccc(cc1)C#N
COc1c(ccc2occc12)-c1cc(nn1-c1ccc(cc1)C#N)-c1ccccc1
COc1c(ccc2occc12)C(=O)\C=C(/O)c1ccc2OCOc2c1
COc1c(ccc2occc12)C(=O)\C=C(/O)c1ccccc1
COc1c(oc2c3ccoc3ccc2c1=O)-c1ccc2OCOc2c1
COc1c(oc2c3ccoc3ccc2c1=O)-c1ccccc1
COc1c2ccoc2c(OC)c2oc(=O)ccc12
COc1cc(Cl)cc(c1)-c1cc(=O)c2ccc3ccccc3c2o1
COc1cc(Nc2nc(cs2)-c2nc(c(C)s2)-c2ccccc2)cc(OC)c1
COc1cc(Nc2nc(cs2)-c2nc(c(s2)-c2ccccc2)-c2ccccc2)cc(OC)c1
COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2ccc(Cl)cc2F)cc(OC)c1
COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2ccc(F)cc2)cc(OC)c1
COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2ccc(OC)c(OC)c2)cc(OC)c1
COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2cccc(Cl)c2)cc(OC)c1
COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2cccc(F)c2)cc(OC)c1
COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2cccc(c2)C#N)cc(OC)c1
COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2)cc(OC)c1
COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2Cl)cc(OC)c1
COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2F)cc(OC)c1
COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2OCC#C)cc(OC)c1
COc1cc(Nc2nc(cs2)-c2nccs2)cc(OC)c1
COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)cc1
COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1
COc1cc(OC)c(\C=C\c2ccc(SC)cc2)c(OC)c1
COc1cc(OC)c(\C=C\c2ccc(SC)cc2)cc1OC
COc1cc(OC)c2nc3-c4[nH]c5ccccc5c4CCn3c(=O)c2c1
COc1cc(OC)cc(\C=C/c2cccs2)c1
COc1cc(OC)cc(\C=C\C(=O)c2ccc[nH]2)c1
COc1cc(OC)cc(\C=C\C(=O)c2ccncc2)c1
COc1cc(OC)cc(\C=C\c2cc(OC)c(OC)c(OC)c2)c1
COc1cc(OC)cc(\C=C\c2cc(OC)cc(OC)c2)c1
COc1cc(OC)cc(\C=C\c2ccc(O)cc2)c1
COc1cc(OC)cc(\C=C\c2ccc(OC)c(OC)c2)c1
COc1cc(OC)cc(\C=C\c2ccc(SC)cc2)c1
COc1cc(OC)cc(\C=C\c2cccs2)c1
COc1cc(OC)cc(\C=C\c2ccncc2)c1
COc1cc(OC)cc(\C=C\c2ccoc2)c1
COc1cc(OC)cc(c1)C(=O)\C=C\c1cccnc1
COc1cc(OCCn2ccnc2)cc(\C=C\c2cccs2)c1
COc1cc(\C=C\C(=O)c2ccc[nH]2)cc(OC)c1OC
COc1cc(\C=C\C(=O)c2cccnc2)cc(OC)c1OC
COc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC
COc1cc(\C=C\c2ccc(SC)cc2)cc(OC)c1OC
COc1cc(cc(OC)c1OC)-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
COc1cc(cc(OC)c1OC)-c1cc(=O)c2ccc3ccccc3c2o1
COc1cc(cc(OC)c1OC)-c1cc(=S)c2ccc3ccccc3c2o1
COc1cc(cc(OC)c1OC)\N=N\N1CCOCC1
COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1
COc1cc(ccc1O)-c1nc2ccccc2c(=O)[nH]1
COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r|
COc1cc(ccc1OS(C)(=O)=O)-c1nc2ccccc2c(=O)[nH]1
COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O |r|
COc1cc2c([nH]c(cc2=O)-c2ccc(F)cc2)c2c(OC)cccc12
COc1cc2nc3-c4[nH]c5ccccc5c4CCn3c(=O)c2cc1OC
COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)c(O)c1
COc1ccc(C(=O)\C=C\c2cccnc2)c(OC)c1
COc1ccc(C(=O)\C=C\c2cccnc2)c(OC)c1OC
COc1ccc(NC(=O)c2cc(OC)cc(OC)c2)c(OC)c1
COc1ccc(OC)c(\C=C\c2ccc(SC)cc2)c1
COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2ccc(Cl)cc2)c(O)c1=O
COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2ccc(F)cc2)c(O)c1=O
COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2cccc(Cl)c2)c(O)c1=O
COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2cccc(F)c2)c(O)c1=O
COc1ccc(OC)c2c1c(OC)cc1c2oc(c(O)c1=O)-c1ccccc1Cl
COc1ccc(OC)c2c1c(OC)cc1c2oc(c(O)c1=O)-c1ccccc1F
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1c[nH]c2ccccc12
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cc(Cl)ccn1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cc2ccccc2o1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(Br)cn1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(Cl)cn1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(F)cn1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(N)cn1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(N)nc1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(O)nc1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(cc1)-c1cn(CCCCCCCCOc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)nn1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(cc1)-c1cn(CCCCCCOc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)nn1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(cc1)-c1cn(CCCCCOc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)nn1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(cc1)-c1cn(CCOc2cccc3C(=O)N(C4CCC(=O)NC4=O)C(=O)c23)nn1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc2[nH]cnc2c1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc2[nH]ncc2c1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc2cc[nH]c2c1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cccc(Cl)n1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cccc(F)n1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cccc(N)n1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cccc(O)n1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccccc1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cccnc1Br
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cccnc1N
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cccnc1O
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccnc(Br)c1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccnc(Cl)c1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccnc(F)c1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccnc(N)c1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccnc(O)c1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccncc1N
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cncc(Br)c1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cncc(F)c1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cncc(N)c1
COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cncc(O)c1
COc1ccc(OC)c2c3oc(-c4ccccc4)c(O)c(=O)c3cc(OC)c12
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1c[nH]c2ncccc12
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cc(Cl)cc(c1)N1CCN(C)CC1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(Cl)cc1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(F)cc1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(O)cc1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(OCc2ccccc2)cc1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(cc1)-c1c[nH]nn1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(cc1)C#C
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(cc1)N1CCN(C)CC1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc2ccccc2n1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc2ncccc2c1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(C)n1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(Cl)c1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(F)c1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(c1)N1CCN(C)CC1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(c1)N1CCOCC1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccc1Cl
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccc1F
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccc1O
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccn1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccnc1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccco1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccs1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccncc1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccnnc1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cncc(C)c1
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cncc(c1)C(O)=O
COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cscn1
COc1ccc(\C=C\C(=O)c2ccc[nH]2)c(OC)c1
COc1ccc(\C=C\C(=O)c2ccc[nH]2)cc1
COc1ccc(\C=C\C(=O)c2ccc[nH]2)cc1Br
COc1ccc(\C=C\C(=O)c2cccnc2)c(OC)c1OC
COc1ccc(\C=C\C(=O)c2cccnc2)cc1O
COc1ccc(\C=C\C(=O)c2cccnc2)cc1OC
COc1ccc(\C=C\C(=O)c2ccncc2)c(OC)c1OC
COc1ccc(\C=C\C(=O)c2ccncc2)cc1
COc1ccc(\C=C\C(=O)c2ccncc2)cc1OC
COc1ccc(\C=C\C=C\C(=O)c2ccc[nH]2)cc1
COc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
COc1ccc(\C=C\c2cc(OC)cc(OC)c2)c(F)c1
COc1ccc(\C=C\c2cc(OC)cc(OC)c2)c(O)c1
COc1ccc(\C=C\c2cc(OC)cc(OC)c2)c(OC)c1
COc1ccc(\C=C\c2cc(OC)cc(OC)c2)cc1
COc1ccc(\C=C\c2ccc(SC)cc2)c(OC)c1
COc1ccc(\C=C\c2ccc(SC)cc2)c(OC)c1OC
COc1ccc(\C=C\c2ccc(SC)cc2)cc1
COc1ccc(\N=C\c2cc(OC)cc(OC)c2)c(OC)c1
COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
COc1ccc(cc1)-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
COc1ccc(cc1)-c1cc(=O)c2cc(OC)c3cccc(OC)c3c2[nH]1
COc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1
COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
COc1ccc(cc1)-c1csc(n1)-c1csc(Nc2cc(OC)cc(OC)c2)n1
COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
COc1ccc(cc1)C(=O)\C=C\c1cccnc1
COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r|
COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1
COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1
COc1ccc(cc1O)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1
COc1ccc(cc1O)-c1nc2ccccc2c(=O)[nH]1
COc1ccc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r|
COc1ccc(cc1OC)-c1cc(=O)c2c(O)cc(O)cc2o1
COc1ccc(cc1OC)-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
COc1ccc(cc1OC)-c1csc(n1)-c1csc(Nc2cccc(F)c2)n1
COc1ccc(cc1OC)C(=O)\C=C\c1cccnc1
COc1ccc(cc1OCC(=O)NC1CCCCC1)-c1nc2ccccc2c(=O)[nH]1
COc1ccc2[nH]c-3c(CCn4c-3nc3ccccc3c4=O)c2c1
COc1ccc2[nH]cc(CCNC(C)=O)c2c1
COc1ccc2c(c1)nc1-c3[nH]c4ccccc4c3CCn1c2=O
COc1ccc2c(nc3-c4[nH]c5ccccc5c4CCn3c2=O)c1OC
COc1ccc2c3CCn4c(nc5ccccc5c4=O)-c3[nH]c2c1
COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1
COc1ccc2cc3-c4cc(O)c(O)cc4CC[n+]3cc2c1OC
COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC
COc1ccc2nc3-c4[nH]c5ccccc5c4CCn3c(=O)c2c1
COc1ccc2nc3-c4[nH]c5ccccc5c4CCn3c(=O)c2c1OC
COc1cccc(Nc2nc(cs2)-c2nccs2)c1
COc1cccc(OC)c1\C=C\C(=O)c1ccc[nH]1
COc1cccc(\C=C\C(=O)c2ccc[nH]2)c1
COc1cccc(\C=C\C(=O)c2ccc[nH]2)c1OC
COc1cccc(\C=C\C(=O)c2cccnc2)c1
COc1cccc(\C=C\C(=O)c2ccncc2)c1
COc1cccc(\C=C\c2ccc(SC)cc2)c1
COc1cccc(\C=C\c2ccc(SC)cc2)c1OC
COc1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1
COc1cccc(c1)-c1cc(=S)c2ccc3ccccc3c2o1
COc1cccc(c1)-c1csc(n1)-c1csc(Nc2cc(OC)cc(OC)c2)n1
COc1cccc(c1)-c1csc(n1)-c1csc(Nc2ccc(cc2)N2CCOCC2)n1
COc1cccc(c1)C(=O)\C=C\c1cccnc1
COc1cccc2c(OC)cc3c([nH]c(cc3=O)-c3cccc(Br)c3)c12
COc1cccc2c1nc1-c3[nH]c4ccccc4c3CCn1c2=O
COc1ccccc1-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
COc1ccccc1NC(=O)COc1ccc(cc1OC)-c1nc2ccccc2c(=O)[nH]1
COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12 |r|
COc1ccccc1\C=C\C(=O)c1ccc[nH]1
COc1ccccc1\C=C\C(=O)c1cccnc1
COc1ccccc1\C=C\C(=O)c1ccncc1
COc1ccccc1\C=C\c1ccc(SC)cc1
CSc1ccc(\C=C\c2ccccc2Cl)cc1
C[n+]1c2-c3[nH]c4ccccc4c3CCn2c(=O)c2ccccc12
C\C(CCCC(C)(C)O)=C/C(=O)c1cc(O)c(Br)cc1O
Cc1c(-c2ccccc2)c2ccc3OCC=Cc3c2oc1=O |c:16|
Cc1cc(=O)oc2c1ccc1ncccc21
Cc1cc(=O)oc2c3C=CCOc3ccc12 |c:8|
Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
Cc1cc2c(cc(O)c3c2oc(cc3=O)-c2ccccc2)o1
Cc1cc2c(ccc3c(-c4ccccc4)c(C)c(=O)oc23)o1
Cc1cc2c(ccc3c(C)cc(=O)oc23)o1
Cc1cc2c(ccc3c(cc(=O)oc23)-c2ccccc2)o1
Cc1cc2c(ccc3c(cc(=O)oc23)C(F)(F)F)o1
Cc1cc2c(ccc3c2oc(cc3=O)-c2ccccc2)o1
Cc1nc2n(Cc3ccco3)c(=O)n(C)c(=O)c2[nH]1
Cc1sc(nc1-c1ccccc1)-c1csc(Nc2cc(Cl)cc(Cl)c2)n1
Cc1sc(nc1-c1ccncc1)-c1csc(Nc2ccc(cc2)N2CCOCC2)n1
Cc1sc(nc1-c1ccncc1)-c1csc(Nc2cccc(F)c2)n1
Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)CN)c(=O)c3cc(OC)c12
Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)[C@@H](N)C(C)C)c(=O)c3cc(OC)c12 |r|
Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)[C@H](C)N)c(=O)c3cc(OC)c12 |r|
Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOC(=O)CN)c(=O)c3cc(OC)c12
Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOCCOC(=O)CN)c(=O)c3cc(OC)c12
Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOCCOCCOC(=O)CN)c(=O)c3cc(OC)c12
Clc1cc(Cl)cc(Nc2nc(cs2)-c2nc(c(s2)-c2ccccc2)-c2ccccc2)c1
Clc1cc(Cl)cc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2)c1
Clc1cc(Cl)cc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2Cl)c1
Clc1cc(Cl)cc(Nc2nc(cs2)-c2nc(cs2)-c2ccccn2)c1
Clc1cc(Cl)cc(Nc2nc(cs2)-c2nc(cs2)-c2cccnc2)c1
Clc1cc(Cl)cc(Nc2nc(cs2)-c2nc(cs2)-c2ccncc2)c1
Clc1cc(Cl)cc(Nc2nc(cs2)-c2nccs2)c1
Clc1cc(Cl)cc(c1)-c1cc(=O)c2ccc3ccccc3c2o1
Clc1cc(Nc2nc(cs2)-c2nccs2)cc(Cl)c1Cl
Clc1ccc(Nc2nc(cs2)-c2nccs2)cc1
Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1
Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl
Clc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1
Clc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2s1
Clc1ccc(cc1)-c1cc(=S)c2ccc3ccccc3c2o1
Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1
Clc1ccc2c(c1)nc1-c3[nH]c4ccccc4c3CCn1c2=O
Clc1ccc2nc3-c4[nH]c5ccccc5c4CCn3c(=O)c2c1
Clc1cccc(NC(=O)COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c1
Clc1cccc(Nc2nc(cs2)-c2nccs2)c1
Clc1cccc(\C=C\C(=O)c2ccc[nH]2)c1
Clc1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1
Clc1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2s1
Clc1cccc(c1)-c1cc(=S)c2ccc3ccccc3c2o1
Clc1cccc(c1)C(=O)\C=C\c1cccnc1
Clc1cccc(c1)C1=CC(=O)c2ccc3ccccc3c2S1(=O)=O |t:8|
Clc1ccccc1-c1cc(=O)c2ccc3ccccc3c2o1
Clc1ccccc1-c1cc(=O)c2ccc3ccccc3c2s1
Clc1ccccc1-c1csc(n1)-c1csc(Nc2ccc(cc2)N2CCOCC2)n1
Clc1ccccc1\C=C\C(=O)c1ccc[nH]1
FC(F)(F)Oc1ccc(\C=C\C(=O)c2ccc[nH]2)cc1
FC(F)(F)c1cc(=O)oc2c3C=CCOc3ccc12 |c:11|
FC(F)(F)c1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1
Fc1cc(Cl)ccc1-c1csc(n1)-c1csc(Nc2ccc(cc2)N2CCOCC2)n1
Fc1ccc(COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(F)c1
Fc1ccc(Nc2nc(cs2)-c2nccs2)cc1
Fc1ccc(\C=C\C(=O)c2cccnc2)cc1F
Fc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1
Fc1ccc(cc1)-c1cc(=S)c2ccc3ccccc3c2o1
Fc1ccc(cc1)-c1csc(n1)-c1csc(Nc2ccc(cc2)N2CCOCC2)n1
Fc1ccc(cc1F)-c1cc(=O)c2ccc3ccccc3c2o1
Fc1cccc(Nc2nc(cs2)-c2nc(c(s2)-c2ccccc2)-c2ccccc2)c1
Fc1cccc(Nc2nc(cs2)-c2nc(cs2)-c2ccc(Cl)cc2F)c1
Fc1cccc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2)c1
Fc1cccc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2OCC#C)c1
Fc1cccc(Nc2nc(cs2)-c2nc(cs2)-c2ccccn2)c1
Fc1cccc(Nc2nc(cs2)-c2nc(cs2)-c2cccnc2)c1
Fc1cccc(Nc2nc(cs2)-c2nc(cs2)-c2ccncc2)c1
Fc1cccc(Nc2nc(cs2)-c2nccs2)c1
Fc1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1
Fc1cccc(c1)-c1cc(=S)c2ccc3ccccc3c2o1
Fc1ccccc1-c1cc(=O)c2ccc3ccccc3c2o1
Fc1ccccc1-c1cc(=O)c2ccc3ccccc3c2s1
Fc1ccccc1-c1cc(=S)c2ccc3ccccc3c2o1
Fc1ccccc1-c1csc(n1)-c1csc(Nc2cc(Cl)cc(Cl)c2)n1
Fc1ccccc1-c1csc(n1)-c1csc(Nc2ccc(cc2)N2CCOCC2)n1
Fc1ccccc1\C=C\C(=O)c1ccc[nH]1
N#C[Se]Cc1ccc(C[Se]C#N)cc1
N#C[Se]Cc1cccc(C[Se]C#N)c1
N#C[Se]Cc1ccccc1
N#C[Se]Cc1ccccc1C[Se]C#N
N#Cc1ccc(N\N=N\c2ccc(cc2)C#N)cc1
N(\N=N\c1ccccc1)c1ccccc1
N(c1nc(cs1)-c1nccs1)c1ccc(cc1)-n1ccnc1
Nc1ccc(cc1)C(O)=O
Nc1ccc2[nH]c-3c(CCn4c-3nc3ccccc3c4=O)c2c1
O=C(\C=C\C=C\c1ccccc1)c1ccc[nH]1
O=C(\C=C\c1c2ccccc2cc2ccccc12)c1ccc[nH]1
O=C(\C=C\c1ccc2OCOc2c1)c1ccc[nH]1
O=C(\C=C\c1ccc2OCOc2c1)c1cccnc1
O=C(\C=C\c1ccc2OCOc2c1)c1ccncc1
O=C(\C=C\c1ccc2ccccc2c1)c1cccnc1
O=C(\C=C\c1cccc2ccccc12)c1ccncc1
O=C(\C=C\c1ccccc1)c1cccnc1
O=C(\C=C\c1cccnc1)c1cc2ccccc2c2ccccc12
O=C(\C=C\c1cccnc1)c1ccc(cc1)-c1ccccc1
O=C(\C=C\c1cccnc1)c1ccc2ccc3cccc4ccc1c2c34
O=C(\C=C\c1cccnc1)c1ccc2ccc3ccccc3c2c1
O=C(\C=C\c1cccnc1)c1ccc2ccccc2c1
O=C(\C=C\c1cccnc1)c1cccc2ccccc12
O=C(\C=C\c1ccncc1)c1ccc2ccccc2c1
O=C1C=C(c2ccccc2)S(=O)(=O)c2c1ccc1ccccc21 |t:2|
O=c1[nH]c(nc2ccccc12)-c1ccc(OCC#C)cc1
O=c1c2ccccc2[nH]c2c3nc4ccccc4c3ccn12
O=c1c2ccccc2nc2c3[nH]c4ccccc4c3ccn12
O=c1cc(-c2ccccc2)c2ccc3OCC=Cc3c2o1 |c:17|
O=c1cc(-c2ccccc2)c2ccc3OCOc3c2o1
O=c1cc(oc2c3C=CCOc3ccc12)-c1ccccc1 |c:7|
O=c1cc(oc2c3OCOc3ccc12)-c1ccccc1
O=c1cc(oc2c3ccccc3ccc12)-c1ccc2ccccc2c1
O=c1cc(oc2c3ccccc3ccc12)-c1cccc(c1)N1CCOCC1
O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
O=c1cc(oc2c3ccccc3ccc12)-c1ccccn1
O=c1cc(oc2c3ccccc3ccc12)-c1cccnc1
O=c1cc(oc2c3ccccc3ccc12)-c1ccncc1
O=c1cc(oc2c3ccccc3ccc12)C1CCCCC1
O=c1cc(oc2c3cccnc3ccc12)-c1ccccc1
O=c1cc(oc2c3ccoc3ccc12)-c1ccc2OCOc2c1
O=c1cc(oc2c3ccoc3ccc12)-c1ccccc1
O=c1cc(oc2ccccc12)-c1ccccc1
O=c1cc(sc2c3ccccc3ccc12)-c1ccccc1
O=c1n2CCc3c([nH]c4ccccc34)-c2nc2ccccc12
OC(=O)c1ccc(\C=C\C(=O)c2ccc[nH]2)cc1
OC(=O)c1ccc(cc1)\N=N\N1CCOCC1
O\N=c1/cc(oc2c3ccccc3ccc12)-c1ccc(Cl)cc1
O\N=c1/cc(oc2c3ccccc3ccc12)-c1cccc(Cl)c1
O\N=c1/cc(oc2c3ccccc3ccc12)-c1ccccc1
Oc1c(oc2ccccc2c1=O)-c1ccccc1
Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1 |r|
Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1 |r|
Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O
Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Oc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O
Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Oc1cc(O)cc(\C=C\c2ccc(F)cc2)c1
Oc1cc(O)cc(\C=C\c2ccccc2)c1
Oc1cc(O)cc(\C=C\c2ccoc2)c1
Oc1cc(O)cc(\C=C\c2ccsc2)c1
Oc1cc2OCC=Cc2c2oc(cc(=O)c12)-c1ccccc1 |c:6|
Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(O)c1
Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1
Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Oc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1
Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r|
Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O
Oc1ccc2[nH]c-3c(CCn4c-3nc3ccccc3c4=O)c2c1
Oc1ccc2c(c1)oc(cc2=O)-c1ccccc1
Oc1cccc(\C=C\C(=O)c2cccnc2)c1
Oc1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1
Oc1cccc(c1)-c1cc(=O)c2ccc3occc3c2o1
Oc1cccc2oc(cc(=O)c12)-c1ccccc1
S=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
SC1CCCC(C1)c1cc(=O)c2ccc3ccccc3c2o1
S[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:4.7,wD:1.0,(37.21,-3.23,;35.87,-3.99,;34.54,-3.21,;33.2,-3.97,;33.2,-5.51,;34.53,-6.29,;35.86,-5.53,;31.87,-6.27,;31.86,-7.82,;30.52,-8.59,;30.52,-10.13,;29.19,-7.82,;27.86,-8.6,;26.52,-7.82,;26.52,-6.28,;25.2,-5.52,;25.19,-3.99,;26.52,-3.21,;27.85,-3.98,;27.85,-5.51,;29.19,-6.27,;30.53,-5.49,)|
S[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:4.7,1.0,(18.72,-37.27,;17.37,-38.03,;17.36,-39.57,;16.03,-40.33,;14.71,-39.55,;14.7,-38.01,;16.05,-37.25,;13.37,-40.32,;13.37,-41.86,;12.02,-42.63,;12.02,-44.17,;10.69,-41.86,;9.36,-42.64,;8.02,-41.86,;8.03,-40.32,;6.7,-39.56,;6.69,-38.03,;8.02,-37.25,;9.35,-38.02,;9.36,-39.55,;10.69,-40.31,;12.03,-39.53,)|
[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1c2ccoc2cc2oc(=O)ccc12
[#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1c2ccoc2cc2oc(=O)ccc12
[#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1c2occc2cc2ccc(=O)oc12
[#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-[#6]-1-[#6]-[#6](=O)-c2ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2-[#8]-1
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3cc(c(O)cc3CC[C@@]21[H])-c1cccnc1 |r|
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3cc(c(O)cc3CC[C@@]21[H])-c1ccncc1 |r|
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(S)cc3CC[C@@]21[H] |r|
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])c3cc(c(O)cc3CC[C@@]21[H])-c1ccc(OC)cc1 |r|
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18|
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3cc(O)c(OC)cc3CC[C@@]21[H] |r|
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3cc(c(O)cc3CC[C@@]21[H])-c1ccc(F)cc1 |r|
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3cc(c(O)cc3CC[C@@]21[H])-c1cccnc1 |r|
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3cc(c(O)cc3CC[C@@]21[H])-c1ccncc1 |r|
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)c(OC)c3CC[C@@]21[H] |r|
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(OCc4cccnc4)cc3CC[C@@]21[H] |r|
[H][C@@]12C[C@@H](F)C(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CCCC[C@]12C |r,t:18|
[N-]=[N+]=NC1CCCC(C1)c1cc(=O)c2ccc3ccccc3c2o1
[N-]=[N+]=NCC1CCC(CC1)c1cc(=O)c2ccc3ccccc3c2o1 |(67.02,-2.78,;65.69,-3.56,;64.35,-4.32,;63.02,-3.54,;61.68,-4.3,;61.67,-5.84,;60.34,-6.6,;59.01,-5.82,;59.01,-4.28,;60.35,-3.52,;57.68,-6.58,;57.68,-8.13,;56.33,-8.9,;56.33,-10.44,;55,-8.13,;53.67,-8.9,;52.33,-8.13,;52.34,-6.59,;51.01,-5.83,;51,-4.3,;52.33,-3.52,;53.66,-4.29,;53.66,-5.82,;55,-6.58,;56.34,-5.8,)|
[N-]=[N+]=NCCCCCCCCOc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
[N-]=[N+]=NCCCCCCOc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
[N-]=[N+]=NCCCCCOc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
[N-]=[N+]=NCCOc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
[N-]=[N+]=N[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:6.9,wD:3.2,(42.94,-24.76,;41.62,-23.99,;40.29,-23.21,;38.95,-23.97,;37.62,-23.19,;36.28,-23.95,;36.28,-25.49,;37.6,-26.26,;38.93,-25.51,;34.94,-26.25,;34.94,-27.8,;33.6,-28.57,;33.59,-30.11,;32.26,-27.79,;30.93,-28.57,;29.6,-27.8,;29.6,-26.25,;28.27,-25.5,;28.26,-23.97,;29.59,-23.19,;30.92,-23.95,;30.93,-25.48,;32.27,-26.25,;33.6,-25.47,)|
[N-]=[N+]=N[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:6.9,3.2,(42.41,-14.25,;41.09,-13.48,;39.76,-12.7,;38.42,-13.46,;38.4,-15,;37.07,-15.76,;35.75,-14.98,;35.75,-13.44,;37.09,-12.68,;34.41,-15.74,;34.41,-17.29,;33.07,-18.06,;33.06,-19.6,;31.74,-17.29,;30.4,-18.07,;29.07,-17.29,;29.07,-15.75,;27.74,-14.99,;27.73,-13.46,;29.06,-12.68,;30.39,-13.45,;30.4,-14.98,;31.74,-15.74,;33.07,-14.96,)|
[N-]=[N+]=Nc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1
[N-]=[N+]=Nc1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1
[O-][N+](=O)c1ccc(Cl)c(\C=C\C(=O)c2ccc[nH]2)c1
[O-][N+](=O)c1ccc(cc1)\N=N\N1CCOCC1
c1cc2ccc3cccc4ccc(c1)c2c34
c1ccc2c(c1)ccc1cc3c(ccc4ccccc34)cc21