SMILES for Isocitrate lyase

192 SMILES Strings for Isocitrate lyase

Compound Name

SMILES String

BDBM50331610

C1Cc2c([nH]c3ccccc23)C(N1)c1ccc2ccccc2c1

BDBM50480804

CC(C)CC(=O)C\C(C)=C\CC\C(C)=C\CC\C(C)=C\C[C@H](O)c1ccoc1 |r|

BDBM50483673

CC(C)C[C@@H](O)C(=O)C(C)\C=C/C\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 |r|

BDBM50440008

CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O |r|

BDBM50440009

CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(O)=O |r|

BDBM50440010

CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(O)=O |r|

BDBM50440006

CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O |r|

BDBM50440011

CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r|

BDBM50483671

CC(C)C[C@H](O)C(=O)C(C)CCC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 |r|

BDBM50497858

CC(C)[C@@H]1OC(=O)\C=C\C=C\C=C\C=C\C=C\C=C\C[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C |r,t:7,9,11,13,15,17|

BDBM50351165

CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H](CCC3=CC(=O)OC3)\C(CC[C@H]21)=C\OS([O-])(=O)=O |r,t:17|

BDBM50351164

CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H](CCC3=CC(=O)O[C@@H]3O)\C(CC[C@H]21)=C\OS([O-])(=O)=O |r,t:17|

BDBM50351170

CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H](CCC3=CCNC3=O)\C(CC[C@H]21)=C\OS([O-])(=O)=O |r,t:17|

BDBM50351162

CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H](CCc3ccoc3)\C(CC[C@H]21)=C\OS([O-])(=O)=O |r|

BDBM50358277

CCCCCC(c1cc(Br)c(O)cc1O)c1cc(Br)c(O)cc1O

BDBM50358282

CCCCCC(c1ccc(O)cc1O)c1cc(Br)c(O)cc1O

BDBM50358287

CCCCCC(c1ccc(O)cc1O)c1ccc(O)cc1O

BDBM50351200

CCN1CCN(CC1)C(=O)CC[N+]([O-])=O

BDBM50440005

CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(O)=O |r|

BDBM233191

CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CC(C)N(C(C)C3)C(=O)C3NC(=O)NC(=O)C3[N+]([O-])=O)c(F)c12

BDBM50351205

CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCN(CC3C)C(=O)CC[N+]([O-])=O)c(F)c12

BDBM233189

CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(CC1)C(=O)C1NC(=O)NC(=O)C1[N+]([O-])=O

BDBM50351203

CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(CC1)C(=O)CC[N+]([O-])=O

BDBM50478657

CN(C)C(N)=N.CN(C)C(N)=N.Oc1ccc(cc1O)C1Oc2cc(\C=C\OS(O)(=O)=O)ccc2OC1Oc1ccc(\C=C\OS(O)(=O)=O)cc1O

BDBM50478664

CN(C)C(N)=N.OC(C1Oc2ccc(\C=C\OS(O)(=O)=O)cc2O1)c1ccc(O)c(O)c1

BDBM233149

CN(C)N\N=C1\N=CN=C1C(N)=O |c:6,8|

BDBM50402849

COC(=O)C(C(=O)c1cc(Br)c(O)c(Br)c1)=C(C(=O)OC)c1cc(Br)c(O)c(Br)c1 |w:16.17|

BDBM50402848

COC(=O)C(C(=O)c1cc(Br)c(O)c(Br)c1)=C(C(=O)OC)c1ccc(O)c(Br)c1 |w:16.17|

BDBM50478652

COC(=O)C(C)(O)[C@@](O)(C[C@H](C)CC\C=C(\C)CC\C=C(\C)CCCc1ccoc1)C(=O)OC |r|

BDBM50478650

COC(=O)C(C)(O)[C@](O)(C[C@H](C)CCC\C(C)=C\CC\C(C)=C\CCC1=CCN(CC(O)=O)C1=O)C(=O)OC |r,t:25|

BDBM50478641

COC(=O)C(C)(O)[C@](O)(C[C@H](C)CCC\C(C)=C\CC\C(C)=C\CCc1ccoc1)C(=O)OC |r|

BDBM50478640

COC(=O)C(C)(O)[C@](O)(C[C@H](C)CC\C=C(\C)CC\C=C(\C)CCCC1=CCN(CC(O)=O)C1=O)C(=O)OC |r,t:25|

BDBM50478647

COC(=O)C(C)(O)[C@](O)(C[C@H](C)CC\C=C(\C)CC\C=C(\C)CCCc1ccoc1)C(=O)OC |r|

BDBM50436921

COC(=O)C(\C(=O)c1cc(Br)c(O)c(Br)c1)=C(/C(=O)OC)c1cc(Br)c(O)c(Br)c1

BDBM50436920

COC(=O)C(\C(=O)c1cc(Br)c(O)c(Br)c1)=C(/C(=O)OC)c1ccc(O)c(Br)c1

BDBM50537888

COC(=O)C1=C(C(=O)C(C1=O)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 |t:4|

BDBM50537895

COC(=O)C1=C(C(=O)[C@@](OC)(O[C@]1(OC)c1cc(Br)c(O)c(Br)c1)c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 |r,t:4|

BDBM50537891

COC(=O)C1=C(C(=O)[C@](C1=O)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 |r,t:4|

BDBM50537889

COC(=O)C1=C(C(=O)[C@](C1=O)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1)c1ccc(O)c(Br)c1 |r,t:4|

BDBM50537893

COC(=O)C1=C(c2cc(Br)c(O)c(Br)c2)[C@@](OC)(O[C@@]1(C(=O)OC)c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 |r,c:4|

BDBM50537894

COC(=O)C1=C(c2cc(Br)c(O)c(Br)c2)[C@@](OC)(O[C@@]1(C(=O)OC)c1cc(Br)c(O)c(Br)c1)c1ccc(O)c(Br)c1 |r,c:4|

BDBM50479460

COC(=O)Cc1cc(O)ccc1OC(C)(CC\C=C(/C)CCCC(C)C(O)\C=C\C(C)=C)C=C

BDBM50461791

COC(=O)\C=C\C(=O)c1ccc(OC)cc1

BDBM50276439

COC(=O)c1c[nH]c2ccc(O)cc12

BDBM50478665

COC(OC)C(OC)c1ccc(O)c(O)c1

BDBM50478644

COC1OC(OC)C(CCC\C(C)=C/CC\C(C)=C/CC[C@@H](C)\C=C2/OC(=O)C(C)=C2O)=C1 |r,c:29,32|

BDBM50478653

COC1OC(OC)C(CC\C=C(/C)CC\C=C(/C)CCC[C@@H](C)\C=C2/OC(=O)C(C)=C2O)=C1 |r,c:29,32|

BDBM50351167

CO[C@@H]1OC(=O)C(CC[C@H]2\C(CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)=C\OS([O-])(=O)=O)=C1 |r,c:35|

BDBM50351168

CO[C@@H]1O[C@H](OC)C(CC[C@H]2\C(CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)=C\OS([O-])(=O)=O)=C1 |r,c:36|

BDBM50351169

CO[C@@H]1O[C@H](OC)[C@](O)(CC[C@H]2\C(CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)=C\OS([O-])(=O)=O)[C@H]1O |r|

BDBM50351166

CO[C@H]1OC(=O)C(CC[C@H]2\C(CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)=C\OS([O-])(=O)=O)=C1 |r,c:35|

BDBM200235

CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)\C(=C\NN4CCN(C)CC4)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C(O)c2c(O)c3C |wU:45.47,41.43,37.39,43.45,35.37,6.6,wD:2.1,39.41,50.53,c:33,t:3,35,54,(15.1,-5.61,;13.64,-5.11,;13.35,-3.6,;14.73,-2.92,;16.01,-3.78,;17.39,-3.1,;17.5,-1.56,;18.99,-1.94,;18.12,-.17,;16.98,.86,;15.65,.09,;15.97,-1.41,;16.45,-2.87,;14.32,.86,;12.94,.04,;14.28,-.72,;11.54,.83,;10.21,.05,;9.44,1.38,;9.43,2.92,;8.1,3.69,;8.09,5.23,;9.42,6,;9.42,7.54,;10.76,5.24,;10.76,3.7,;11.54,2.43,;10.16,1.76,;9.14,.62,;9.33,-.91,;7.86,1.48,;7.43,2.96,;6.47,.8,;6.37,-.73,;4.99,-1.41,;4.49,-2.87,;3.08,-2.24,;5.5,-4.03,;4.48,-5.18,;7.04,-4.13,;6.8,-5.65,;7.9,-2.85,;7.67,-1.33,;9.41,-2.56,;10.9,-2.2,;10.69,-3.42,;10.98,-4.93,;10.48,-6.38,;11.5,-7.54,;8.97,-6.68,;12.07,-2.74,;13.58,-2.44,;12.94,3.22,;12.96,4.76,;14.32,2.4,;15.65,3.17,;15.65,4.71,;16.98,2.4,;18.32,3.17,)|

BDBM50537902

COc1c(Br)cc(cc1Br)[C@H](O)C1=C(\C(OC1=O)=C\c1cc(Br)c(O)c(Br)c1)c1ccc(O)c(Br)c1 |r,t:13|

BDBM50537901

COc1c(Br)cc(cc1Br)[C@H](O)C1=C(\C(OC1=O)=C\c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 |r,t:13|

BDBM50402852

COc1c(Br)cc(cc1Br)[C@H](O)C1=C(\C(OC1=O)=C\c1ccc(O)c(Br)c1)c1ccc(O)c(Br)c1 |r,t:13|

BDBM233192

COc1c(N2CCN(C(C)C2)C(=O)C2NC(=O)NC(=O)C2[N+]([O-])=O)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1

BDBM50351206

COc1c2n(cc(C(O)=O)c([O-])c2cc(F)c1=[N+]1C(C)CN(CC1C)C(=O)CC[N+]([O-])=O)C1CC1 |(26.56,-22.89,;25.58,-22.34,;25.59,-20.8,;26.92,-20.05,;28.23,-20.83,;29.58,-20.08,;29.6,-18.54,;30.94,-17.79,;32.26,-18.58,;30.96,-16.25,;28.27,-17.75,;28.29,-16.21,;26.94,-18.51,;25.6,-17.73,;24.27,-18.5,;22.94,-17.72,;24.26,-20.03,;22.93,-20.8,;21.59,-20.01,;21.6,-18.47,;20.24,-20.78,;20.24,-22.32,;21.58,-23.11,;22.91,-22.34,;24.24,-23.12,;18.9,-23.09,;18.9,-24.64,;17.57,-22.32,;16.22,-23.09,;14.88,-22.32,;14.88,-20.78,;13.54,-23.09,;28.22,-22.37,;27.43,-23.69,;28.97,-23.72,)|

BDBM50402851

COc1ccc(C=C2OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1 |r,w:6.5,c:24|

BDBM50537896

COc1ccc(C[C@@]2(O)OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1Br |r,c:25|

BDBM50436922

COc1ccc(\C=C2/OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1 |r,c:24|

BDBM50537900

COc1ccc(\C=C2/OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1Br |r,c:24|

BDBM50331611

COc1ccc(cc1)C1NCCc2c1[nH]c1ccccc21

BDBM50206193

COc1cccc(c1)C1NCCc2c1[nH]c1ccccc21 |w:8.8|

BDBM50440012

CSCC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O |r|

BDBM50440007

CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(O)=O |r|

BDBM50440014

CSCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:42.44,24.27,8.15,53.55,wD:30.40,18.21,4.4,(44.48,-37.46,;43.15,-36.69,;43.15,-35.15,;41.82,-34.38,;41.82,-32.84,;40.49,-32.07,;39.15,-32.84,;39.15,-34.38,;37.81,-32.07,;37.81,-30.53,;39.15,-29.76,;40.56,-30.4,;41.6,-29.25,;40.83,-27.91,;39.31,-28.23,;36.48,-32.84,;35.15,-32.07,;35.15,-30.53,;33.82,-32.84,;33.82,-34.38,;35.15,-35.15,;32.48,-32.07,;31.14,-32.84,;31.14,-34.38,;29.82,-32.07,;29.82,-30.53,;31.14,-29.76,;28.48,-32.84,;27.15,-32.07,;27.15,-30.53,;25.81,-32.84,;25.81,-34.38,;27.15,-35.15,;28.48,-34.38,;29.82,-35.15,;29.82,-36.7,;31.15,-37.47,;28.48,-37.47,;27.15,-36.7,;24.48,-32.07,;23.15,-32.84,;23.15,-34.38,;21.81,-32.07,;20.48,-32.84,;21.81,-30.53,;23.15,-29.76,;24.55,-30.4,;25.59,-29.25,;24.81,-27.91,;23.31,-28.23,;43.15,-32.07,;43.15,-30.53,;44.48,-32.84,;45.82,-32.07,;45.82,-30.53,;47.15,-29.76,;47.15,-28.22,;48.49,-27.45,;48.49,-25.91,;47.15,-25.14,;49.82,-25.14,;47.15,-32.84,;48.49,-32.07,;47.15,-34.38,)|

BDBM50274513

C[C@@H]1CCC2=C(CCCC2(C)C)[C@@]1(C)CC[C@H](CCCc1ccoc1)COS([O-])(=O)=O |r,t:4|

BDBM50274512

C[C@@H]1CCC=C(C)[C@@]1(C)CC\C(C)=C\CCC(CCCc1ccoc1)COS([O-])(=O)=O |r,t:4|

BDBM50370994

C[C@@H]1CC[C@@]2(C)[C@H](CCCC2=C)[C@@]1(C)CCC(CCCc1ccoc1)COS([O-])(=O)=O |w:16.17|

BDBM50274514

C[C@@H]1CC[C@@]2(C)[C@H](CCCC2=C)[C@@]1(C)CC[C@H](CCCc1ccoc1)COS([O-])(=O)=O |r|

BDBM50351171

C[C@H](CCC\C(C)=C/Cc1cc(O)ccc1O)[C@@H](C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OS([O-])(=O)=O |r,c:22|

BDBM50478649

C[C@H](CCC\C(C)=C\CCC(C)(O)CCCc1ccoc1)\C=C1/OC(=O)C(C)=C1O |r,c:28|

BDBM50478645

C[C@H](CCC\C(C)=C\CC\C(C)=C\CCC1=CC(O)OC1=O)\C=C1/OC(=O)C(C)=C1O |r,c:29,t:15|

BDBM50478643

C[C@H](CCC\C(C)=C\CC\C(C)=C\CCc1ccoc1)CC(O)=O |r|

BDBM50478639

C[C@H](CCC\C(C)=C\CC\C(C)=C\CCc1ccoc1)\C=C1/OC(=O)C(C)=C1O |r,c:27|

BDBM50274475

C[C@H](CCC\C(C)=C\Cc1cc(O)ccc1O)[C@@H](C[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)OS([O-])(=O)=O |r|

BDBM50206257

C[C@H](CCC\C(C)=C\Cc1cc(O)ccc1O)[C@@H](C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OS([O-])(=O)=O |r,c:22|

BDBM50206259

C[C@H](CCC\C(C)=C\Cc1cc(O)ccc1O)[C@H](O)C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C |r,c:23|

BDBM50480796

C[C@H](CC\C=C(\C)CCC\C=C(\C)CCc1ccoc1)\C=C1/OC(=O)C(C)=C1O |r,c:27|

BDBM50478642

C[C@H](CC\C=C(\C)CC\C=C(\C)CCCC1=CC(=O)OC1=O)CC(O)=O |r,t:15|

BDBM50478648

C[C@H](CC\C=C(\C)CC\C=C(\C)CCCC1=CC(=O)OC1O)\C=C1/OC(=O)C(C)=C1O |r,c:29,t:15|

BDBM50478651

C[C@H](CC\C=C(\C)CC\C=C(\C)CCCc1ccoc1)CC(O)=O |r|

BDBM50478646

C[C@H](CC\C=C(\C)CC\C=C(\C)CCCc1ccoc1)\C=C1/OC(=O)C(C)=C1O |r,c:27|

BDBM50440016

C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)C(O)=O |r|

BDBM50274474

C\C(CCC\C(C)=C\Cc1cc(O)ccc1O)=C/C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C |r,c:22|

BDBM50351160

C\C(CCC\C(C)=C\Cc1cc(O)ccc1O)=C\C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C |r,c:22|

BDBM50483662

C\C(CC\C=C(/C)C=O)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1 |r|

BDBM50483672

C\C(CO)=C/CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 |r|

BDBM50351199

Cc1cc(NC(=O)CC[N+]([O-])=O)ccc1Br

BDBM50386873

Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1Br)C(O)c1nccc2c3cc(Br)ccc3[nH]c12

BDBM10755

NCCc1c[nH]c2ccc(O)cc12

BDBM50336507

NNC(=O)c1ccncc1

BDBM50537892

OC(=O)C1=C(C(=O)C(C1=O)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1)c1ccc(O)c(Br)c1 |t:3|

BDBM50276408

OC(=O)C1=NCCc2c1[nH]c1ccc(O)cc21 |t:3|

BDBM50036216

OC(=O)CC(=C)C(O)=O

BDBM50480795

OC(=O)CC[N+]([O-])=O

BDBM233190

OC(=O)c1cn(C2CC2)c2cc(N3CCN(CC3)C(=O)C3NC(=O)NC(=O)C3[N+]([O-])=O)c(F)cc2c1=O

BDBM50351204

OC(=O)c1cn(C2CC2)c2cc(c(F)cc2c1[O-])=[N+]1CCN(CC1)C(=O)CC[N+]([O-])=O |(34.07,-7.8,;32.75,-7.01,;32.77,-5.47,;31.4,-7.76,;31.38,-9.3,;30.04,-10.05,;30.02,-11.59,;29.24,-12.91,;30.78,-12.94,;28.72,-9.27,;27.4,-10.02,;26.06,-9.25,;26.07,-7.72,;24.74,-6.94,;27.4,-6.95,;28.74,-7.73,;30.08,-6.97,;30.09,-5.43,;24.73,-10.02,;24.72,-11.56,;23.38,-12.33,;22.05,-11.54,;22.04,-10,;23.39,-9.23,;20.7,-12.31,;20.7,-13.86,;19.37,-11.54,;18.03,-12.31,;16.69,-11.54,;16.68,-10,;15.34,-12.31,)|

BDBM50386870

OC(c1ccc(O)cc1)c1nccc2c3ccccc3[nH]c12

BDBM50386874

OC(c1ccccc1)c1nccc2c3cc(Br)ccc3[nH]c12

BDBM50276440

OCC(=O)c1c[nH]c2ccc(O)cc12

BDBM50537897

Oc1c(Br)cc(\C=C2/OC(=O)C(C(=O)c3cc(Br)c(O)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1Br |c:23|

BDBM50064292

Oc1c(Br)cc(\C=C2/OC(=O)C=C2c2cc(Br)c(O)c(Br)c2)cc1Br |c:11|

BDBM50537890

Oc1c(Br)cc(cc1Br)C1=CC(=O)C(C1=O)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 |t:10,@@:13|

BDBM50329699

Oc1cc(Br)c(CCc2cc(O)c(O)c(Br)c2Br)cc1O

BDBM50329698

Oc1cc(Br)c(CCc2cc(O)c(O)cc2Br)cc1O

BDBM50329700

Oc1cc(Br)c(COCc2cc(O)c(O)c(Br)c2Br)cc1O

BDBM50329689

Oc1cc(Br)c(Cc2cc(O)c(O)cc2Br)cc1O

BDBM50329692

Oc1cc(Br)c(Oc2cc(O)c(O)cc2Br)cc1O

BDBM50329701

Oc1cc(COCc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O

BDBM50329688

Oc1cc(Cc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O

BDBM50358279

Oc1cc(O)c(cc1Br)C(c1cc(Br)c(O)cc1O)c1c(Cl)cccc1Cl

BDBM50358281

Oc1cc(O)c(cc1Br)C(c1ccc(cc1)[N+]([O-])=O)c1cc(Br)c(O)cc1O

BDBM50358280

Oc1cc(O)c(cc1Br)C(c1cccc(c1)[N+]([O-])=O)c1cc(Br)c(O)cc1O

BDBM50329693

Oc1cc(Oc2cc(O)c(O)c(Br)c2Br)c(Br)c(Br)c1O

BDBM50329695

Oc1cc(cc(Br)c1O)C(=O)c1cc(O)c(O)c(Br)c1

BDBM50329696

Oc1cc(cc(Br)c1O)C(=O)c1cc(O)c(O)c(Br)c1Br

BDBM50358284

Oc1ccc(C(c2cc(Br)c(O)cc2O)c2c(Cl)cccc2Cl)c(O)c1

BDBM50358286

Oc1ccc(C(c2ccc(cc2)[N+]([O-])=O)c2cc(Br)c(O)cc2O)c(O)c1

BDBM50358285

Oc1ccc(C(c2cccc(c2)[N+]([O-])=O)c2cc(Br)c(O)cc2O)c(O)c1

BDBM50329697

Oc1ccc(CCc2ccc(O)c(O)c2)cc1O

BDBM50329691

Oc1ccc(Oc2cc(O)c(O)cc2Br)cc1O

BDBM50329690

Oc1ccc(Oc2ccc(O)c(O)c2)cc1O

BDBM50537899

Oc1ccc(\C=C2/OC(=O)C(C(=O)c3cc(Br)c(O)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1Br |c:22|

BDBM50537898

Oc1ccc(\C=C2/OC(=O)C(C(=O)c3cc(Br)c(O)c(Br)c3)=C2c2ccc(O)c(Br)c2)cc1Br |c:22|

BDBM50386865

Oc1ccc(cc1)C(=O)c1nccc2c3cc(Br)ccc3[nH]c12

BDBM50386875

Oc1ccc(cc1)C(=O)c1nccc2c3ccccc3[nH]c12

BDBM50358278

Oc1ccc(cc1)C(c1cc(Br)c(O)cc1O)c1cc(Br)c(O)cc1O

BDBM50358283

Oc1ccc(cc1)C(c1ccc(O)cc1O)c1cc(Br)c(O)cc1O

BDBM50386866

Oc1ccc(cc1Br)C(=O)c1nccc2c3ccccc3[nH]c12

BDBM50402853

Oc1ccc(cc1Br)C1=C(C(=O)c2cc(Br)c(O)c(Br)c2)C(=O)O\C1=C/c1cc(Br)c(O)c(Br)c1 |c:9|

BDBM50329694

Oc1ccc(cc1O)C(=O)c1ccc(O)c(O)c1

BDBM50204438

Oc1ccc2[nH]c3c(CCNC3=O)c2c1

BDBM50276442

Oc1ccc2[nH]cc(C(=O)C(=O)c3c[nH]c4ccc(O)cc34)c2c1

BDBM50276441

Oc1ccc2[nH]cc(C=O)c2c1

BDBM50440013

[#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](-[#8])=O |r|

BDBM50483667

[#6]-[#6](-[#6]-[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#6]-[#6]-c2cc(-[#8])cc(-[#6])c2-[#8]1)-[#6](=O)-[#6@H](-[#8])\[#6]=[#6](\[#6])-[#6] |r|

BDBM50483665

[#6]-[#8]-[#6](-[#6@H](-[#8])\[#6]=[#6](\[#6])-[#6])-[#6](\[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#6]-[#6]-c2cc(-[#8])cc(-[#6])c2-[#8]1 |r|

BDBM50479462

[#6]-[#8]-[#6](=O)-[#6]-c1cc(-[#8])ccc1-[#8]C([#6])([#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6@@H](-[#8])-[#6](=O)\[#6]=[#6](\[#6])-[#6])[#6]=[#6] |r|

BDBM50479461

[#6]-[#8]-[#6](=O)-[#6]-c1cc(-[#8])ccc1-[#8]C([#6])([#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6](-[#8])-[#6](=O)\[#6]=[#6](\[#6])-[#6])[#6]=[#6]

BDBM50479458

[#6]-[#8]-[#6](=O)-[#6]-c1cc(-[#8])ccc1-[#8]C([#6])([#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6](=O)-[#6@@H](-[#8])\[#6]=[#6](\[#6])-[#6])[#6]=[#6] |r|

BDBM50479464

[#6]-[#8]-[#6](=O)-[#6]-c1cc(-[#8])ccc1-[#8]C([#6])([#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6](=O)-[#6@H](-[#8])\[#6]=[#6](\[#6])-[#6])[#6]=[#6] |r|

BDBM50479463

[#6]-[#8]-[#6](=O)-[#6]-c1cc(-[#8])ccc1-[#8]C([#6])([#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6@@H](-[#8])-[#6@@H](-[#8])\[#6]=[#6](\[#6])-[#6])[#6]=[#6] |r|

BDBM50479467

[#6]-[#8]-[#6](=O)-[#6]-c1cc(-[#8])ccc1-[#8]C([#6])([#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6@@H](-[#8])-[#6@H](-[#8])\[#6]=[#6](\[#6])-[#6])[#6]=[#6] |r|

BDBM50479469

[#6]-[#8]-[#6](=O)-[#6]-c1cc(-[#8])ccc1-[#8]C([#6])([#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6@H](-[#8])-[#6](=O)\[#6]=[#6](\[#6])-[#6])[#6]=[#6] |r|

BDBM50479466

[#6]-[#8]-[#6](=O)-[#6]-c1cc(-[#8])ccc1-[#8]C([#6])([#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](/[#6])-[#6](=O)-[#6@@H](-[#8])\[#6]=[#6](\[#6])-[#6])[#6]=[#6] |r|

BDBM50479468

[#6]-[#8]-[#6](=O)-[#6]-c1cc(-[#8])ccc1-[#8]C([#6])([#6]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6@H](-[#8])-[#6](=O)\[#6]=[#6](\[#6])-[#6])[#6]=[#6] |r|

BDBM50402850

[#6]-[#8]-[#6](=O)-[#6]1=[#6](-[#6](=O)-[#8]\[#6]-1=[#6](/c1cc(Br)c(-[#8])c(Br)c1)-c1cc(Br)c(-[#8])c(Br)c1)-c1cc(Br)c(-[#8])c(Br)c1 |t:4|

BDBM50483663

[#6]\[#6](-[#6])=[#6]\[#6@@H](-[#8])-[#6@@H](-[#8])-[#6](\[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#6]-[#6]-c2cc(-[#8])cc(-[#6])c2-[#8]1 |r|

BDBM50483666

[#6]\[#6](-[#6])=[#6]\[#6@@H](-[#8])-[#6](=O)-[#6](\[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#6]-[#6]-c2cc(-[#8])cc(-[#6])c2-[#8]1 |r|

BDBM50483664

[#6]\[#6](-[#6])=[#6]\[#6@H](-[#8])-[#6@@H](-[#8])-[#6](\[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#6]-[#6]-c2cc(-[#8])cc(-[#6])c2-[#8]1 |r|

BDBM50483677

[#6]\[#6](-[#6])=[#6]\[#6](-[#6](-[#8])=O)-[#6](\[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#6]-[#6]-c2cc(-[#8])cc(-[#6])c2-[#8]1 |r|

BDBM50483676

[#6]\[#6](-[#6])=[#6]\[#6](-[#6]-[#8])-[#6](\[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#6]-[#6]-c2cc(-[#8])cc(-[#6])c2-[#8]1 |r|

BDBM50479459

[#6]\[#6](-[#6])=[#6]\[#6](-[#8])-[#6](=O)-[#6](\[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]C([#6])([#8])[#6]-[#6]-c1cc(-[#8])cc(-[#6])c1-[#8]

BDBM50483675

[#6]\[#6](-[#6])=[#6]\[#6](=O)-[#6@@H](-[#8])-[#6](\[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#6]-[#6]-c2cc(-[#8])cc(-[#6])c2-[#8]1 |r|

BDBM50483674

[#6]\[#6](-[#6])=[#6]\[#6](\[#6]=O)=[#6](/[#6])-[#6]-[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#6]-[#6]-c2cc(-[#8])cc(-[#6])c2-[#8]1 |r|

BDBM50483668

[#6]\[#6](-[#6])=[#6]\[#6](\[#6]=O)=[#6](\[#6])-[#6]-[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#6]-[#6]-c2cc(-[#8])cc(-[#6])c2-[#8]1 |r|

BDBM50483670

[#6]\[#6](-[#6])=[#6]\[#6]-[#6@@H](-[#8])-[#6](\[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]1([#6])[#6]-[#6]-c2cc(-[#8])cc(-[#6])c2-[#8]1 |r|

BDBM50267969

[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-c1cc(-[#8])cc(-[#6])c1-[#8])-[#6](-[#8])=O

BDBM50440015

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

BDBM50479465

[H][C@@]1([#6]\[#6](-[#6])=[#6]\[#6]-[#6]C([#6])([#8]-c2ccc(-[#8])cc2-[#6]-[#6](=O)-[#8]-[#6])[#6]=[#6])[#6]=[#6](-[#6])-[#6](=O)[C@@]1([H])\[#6]=[#6](\[#6])-[#6] |r,t:26|

BDBM50483669

[H][C@@]1([#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@]2([#6])[#6]-[#6]-c3cc(-[#8])cc(-[#6])c3-[#8]2)[#6]=[#6](-[#6])-[#6](=O)[C@@]1([H])\[#6]=[#6](/[#6])-[#6] |r,t:23|

BDBM50480803

[H][C@@]12CC[C@@]3(C)[C@]4([H])CCc5cocc5[C@@]4(C)CC[C@]3([H])[C@@]1(CO)CCCC2(C)C |r|

BDBM50480797

[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4(C)[C@@H](C=O)C(=CC[C@@]34[H])C(=O)OC)[C@@]1(COC(C)=O)CCCC2(C)C |r,c:15|

BDBM50480799

[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4(C)[C@H](C=O)C(=CC[C@@]34[H])C(=O)OC)[C@@]1(COC(C)=O)CCCC2(C)C |r,c:15|

BDBM50480806

[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4(C)[C@H](C=O)C(=CC[C@@]34[H])C(O)=O)[C@@]1(COC(C)=O)CCCC2(C)C |r,c:15|

BDBM50480801

[H][C@@]12CCc3cocc3[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2([H])C(C)(C)CCC[C@]12COC(C)=O |r|

BDBM50480791

[H][C@]12[C@H](O)OC(=O)C1=CC[C@]1([H])[C@]2(C)CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21COC(C)=O |r,c:8|

BDBM50480794

[H][C@]12[C@H](OC(C)=O)OC(=O)C1=CC[C@]1([H])[C@]2(C)CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21CO |r,c:11|

BDBM50480800

[H][C@]12[C@H](OC(C)=O)OC(=O)C1=CC[C@]1([H])[C@]2(C)CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21COC(C)=O |r,c:11|

BDBM50480792

[H][C@]12[C@H](OC(C)=O)OC=C1[C@@H](O)C[C@]1([H])[C@]2(C)CC[C@]2([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]12C |r,c:8|

BDBM50480793

[H][C@]12[C@H](OC(C)=O)OC=C1[C@H](C[C@]1([H])[C@]2(C)CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21C=O)OC(C)=O |r,c:8|

BDBM50480802

[H][C@]12[C@H](OC(C)=O)OC=C1[C@H](C[C@]1([H])[C@]2(C)CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21CO)OC(C)=O |r,c:8|

BDBM50480798

[H][C@]12[C@H](OC(C)=O)OC=C1[C@H](C[C@]1([H])[C@]2(C)CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21COC(C)=O)OC(C)=O |r,c:8|

BDBM50480805

[H][C@]12[C@H](OC)OCC1=CC[C@]1([H])[C@]2(C)CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21CO |r,c:8|

BDBM50478654

[Na;v0+].Cl.[#6]-[#7](-[#6])-[#6]-[#6]-c1cn(cn1)-[#6](-[#6]-1-[#8]-c2ccc(\[#6]=[#6]/[#8]S([#8-])(=O)=O)cc2-[#8]-1)-c1ccc(-[#8])c(-[#8])c1

BDBM50478663

[Na;v0+].Cl.[#6]-[#7](-[#6])-[#6]-[#6]-c1cn(cn1)-[#6](-[#6]-1-[#8]-c2ccc(\[#6]=[#6]\[#8]S([#8-])(=O)=O)cc2-[#8]-1)-c1ccc(-[#8])c(-[#8])c1

BDBM50478655

[Na;v0+].[#6]-[#7](-[#6])-[#6]-[#6]-c1cn(cn1)-[#6](-[#6]-1-[#8]-c2ccc(\[#6]=[#6]/[#8]S([#8-])(=O)=O)cc2-[#8]-1)-c1ccc(-[#8])c(-[#8])c1

BDBM50478666

[Na;v0+].[#6]-[#7](-[#6])-[#6]-[#6]-c1cn(cn1)-[#6](-[#6]-1-[#8]-c2ccc(\[#6]=[#6]\[#8]S([#8-])(=O)=O)cc2-[#8]-1)-c1ccc(-[#8])c(-[#8])c1

BDBM50478661

[Na;v0+].[#8]-[#6](-[#6]-1-[#8]-c2ccc(\[#6]=[#6]\[#8]S([#8-])(=O)=O)cc2-[#8]-1)-c1ccc(-[#8])c(-[#8])c1

BDBM50478660

[Na;v0+].[#8]-c1ccc(\[#6]=[#6]/[#8]S([#8-])(=O)=O)cc1-[#8]

BDBM50478662

[Na;v0+].[#8]-c1ccc(\[#6]=[#6]\[#8]S([#8-])(=O)=O)cc1-[#8]

BDBM50478658

[Na;v0+].[Na;v0+].[#8]-c1ccc(cc1-[#8])-[#6]-1-[#8]-c2cc(\[#6]=[#6]\[#8]S([#8-])(=O)=O)ccc2-[#8]-[#6]-1-[#8]-c1ccc(\[#6]=[#6]\[#8]S([#8-])(=O)=O)cc1-[#8]

BDBM50478659

[Na;v0+].[Na;v0+].[#8]-c1ccc(cc1-[#8])-[#6]-1-[#8]-c2cc(\[#6]=[#6]\[#8]S([#8-])(=O)=O)ccc2-[#8]-[#6]-1-[#8]S([#8-])(=O)=O

BDBM50478656

[Na;v0+].[Na;v0+].[#8]-c1ccc(cc1-[#8])-[#6]-1-[#8]-c2ccc(\[#6]=[#6]\[#8]S([#8-])(=O)=O)cc2-[#8]-[#6]-1-[#8]-c1ccc(\[#6]=[#6]\[#8]S([#8-])(=O)=O)cc1-[#8]

BDBM50274515

[O-]C(=O)CC[N+]([O-])=O

BDBM233188

[O-][N+](=O)C1C(NC(=O)NC1=O)C(=O)Nc1ccc(Br)cn1

BDBM233187

[O-][N+](=O)C1C(NC(=O)NC1=O)C(=O)Nc1ccc(Cl)cc1

BDBM50351202

[O-][N+](=O)CCC(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F

BDBM50351201

[O-][N+](=O)CCC(=O)N1CCN(CC1)c1ccccc1

BDBM50351207

[O-][N+](=O)CCC(=O)Nc1ccc(Br)cc1

BDBM50351198

[O-][N+](=O)CCC(=O)Nc1ccc(Cl)cc1