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898 SMILES Strings for Protein kinase C delta type

Compound NameSMILES String
BDBM3033 Cn1c2ccccc2c2c3C(=O)NCc3c3c4ccccc4n(CCC#N)c3c12
BDBM2579 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
BDBM2683 CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12 |t:9|
BDBM3235 Oc1ccc(cc1)C(=O)N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NS(=O)(=O)C(F)(F)F)c(O)c1 |r|
BDBM3236 CS(=O)(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3237 Oc1ccc(cc1)C(=O)N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NC(=O)C(F)(F)F)c(O)c1 |r|
BDBM3238 CC(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3239 Oc1ccc(cc1)C(=O)N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2-c2nnn[nH]2)c(O)c1 |r|
BDBM3240 Cn1nnc(n1)-c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3241 Cn1nnnc1-c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3243 COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CNC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3244 CCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CNC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3245 CCCCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CNC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3246 CC(C)COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CNC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3247 Oc1ccc(cc1)C(=O)N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)OCC2CCCCC2)c(O)c1 |r|
BDBM3248 CC(C)(C)C(=O)OCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CNC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3249 CC(=O)OCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CNC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3250 COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OC1CCCC1NC(=O)c1ccc(O)cc1
BDBM3251 COC(=O)c1cccc(O)c1Oc1c(O)cc(cc1O)C(=O)O[C@H]1CCC[C@@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3252 COC(=O)c1cccc(O)c1Oc1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3253 CCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3254 CC(C)OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3220 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(CO[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O |r|
BDBM3204 COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OCCCc1ccc(O)cc1
BDBM3205 COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1Cc1ccc(O)cc1 |r|
BDBM3206 COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CNC[C@H]1Cc1ccc(O)cc1 |r|
BDBM3196 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OCC(NS(=O)(=O)c1ccccc1)c1ccc(O)cc1
BDBM3197 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OCC(COc1ccc(O)cc1)NS(=O)(=O)c1ccccc1
BDBM3198 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OCCCCc1ccc(O)cc1
BDBM3199 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1Cc1ccc(O)cc1 |r|
BDBM3200 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@@H]1Cc1ccc(O)cc1 |r|
BDBM3201 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CNC[C@H]1Cc1ccc(O)cc1 |r|
BDBM3202 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1Oc1ccc(O)cc1 |r|
BDBM3203 COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OC[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1 |r|
BDBM3149 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3150 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCCC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3151 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCNC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3152 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CNC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3153 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3154 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OC1C2CCC(C2)C1NC(=O)c1ccc(O)cc1 |THB:22:23:25.26:28,30:29:25.26:28|
BDBM3156 CN1[C@@H]2CCC1C(NC(=O)c1ccc(O)cc1)[C@H](C2)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1 |r,TLB:19:17:3.4:1,0:1:3.4:6.17.18,THB:7:6:3.4:1|
BDBM3160 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1C2CC(C3CCCC23)[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3161 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@H]1C2CC(C3CCCC23)[C@H]1NC(=O)c1ccc(O)cc1 |r|
BDBM3162 CC1(C)C2CCC1(C)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(O)=O)c(O)c1)C2NC(=O)c1ccc(O)cc1 |TLB:9:8:5.4:1,33:32:5.4:1|
BDBM3181 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OCCNC(=O)c1ccc(O)cc1
BDBM3182 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OC1CCCNCC1NC(=O)c1ccc(O)cc1
BDBM3183 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OC1CCCC1NC(=O)c1ccc(O)cc1
BDBM3184 Cc1ccc(cc1)S(=O)(=O)N1CCC[C@@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(O)=O)c(O)c2)[C@@H](C1)NC(=O)c1ccc(O)cc1 |r|
BDBM3185 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OCC(Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1
BDBM3186 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OC[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1 |r|
BDBM3187 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OC[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1 |r|
BDBM3188 CS(=O)(=O)NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1)Cc1ccc(O)cc1
BDBM3189 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OCC(Cc1ccc(O)cc1)NS(=O)(=O)c1ccc2ccccc2c1
BDBM3190 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OCC(Cc1ccc(O)cc1)NC(=O)c1ccccc1
BDBM3191 CN(C)C(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1)Cc1ccc(O)cc1
BDBM3192 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OCCCc1ccc(O)cc1
BDBM3193 CC(CCc1ccc(O)cc1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM3194 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OCC(Cc1ccc(O)cc1)NC(=O)c1ccc(O)cc1
BDBM50450311 CN([C@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1)C(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1 |r|
BDBM4552 COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
BDBM4779 Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
BDBM4814 CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
BDBM4851 Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
BDBM5445 CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
BDBM5446 COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
BDBM5447 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
BDBM5655 CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
BDBM5931 CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
BDBM6568 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,)|
BDBM6866 Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F
BDBM7533 CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r|
BDBM7478 CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1 |r|
BDBM12621 COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
BDBM13336 CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
BDBM13216 Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1
BDBM13530 CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
BDBM13531 Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1
BDBM13533 Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
BDBM13534 CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
BDBM13535 COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1
BDBM15138 Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccccc2)c1 |r|
BDBM15244 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,)|
BDBM16316 CONC(=O)c1ccc(C)c(Nc2nc(nc(n2)N2CCCN(C)CC2)N(C)CC(C)(C)C)c1
BDBM16673 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
BDBM17055 CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21 |r,t:10|
BDBM21079 Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)-c2cccc3[nH]nc(N)c23)c1
BDBM25558 COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1
BDBM25617 CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F
BDBM25628 OCCn1cc(c(n1)-c1ccncc1)-c1ccc2C(CCc2c1)N=O
BDBM24654 Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
BDBM24773 CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc12
BDBM25084 Nc1nc(N)c2nc(-c3cccc(O)c3)c(nc2n1)-c1cccc(O)c1
BDBM25117 CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1
BDBM25118 CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1c(N)c2c(F)cccc2[nH]c1=O
BDBM25013 CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N |r|
BDBM25028 CS(=O)(=O)N1CCN(Cc2cc3nc(nc(N4CCOCC4)c3s2)-c2cccc3[nH]ncc23)CC1
BDBM25045 Oc1cccc(c1)-c1nc(N2CCOCC2)c2oc3ncccc3c2n1
BDBM27817 CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3N(CCc3cc2OC)C(=O)CN(C)C)nc2[nH]ccc12
BDBM27216 CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
BDBM26474 CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1
BDBM26300 CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1
BDBM25919 Cc1cnc2c(NCCN)nc3ccc(C)cc3n12
BDBM29816 COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cccc2[nH]ccc12
BDBM31340 COCC(=O)NC\C=C\c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
BDBM31085 CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
BDBM31088 Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12
BDBM31090 CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
BDBM31094 [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|
BDBM31095 Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
BDBM31099 CN1CCC([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
BDBM33964 CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2cccc3ccccc23)c2ccccc12 |t:9|
BDBM33965 CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2n[nH]c3ccccc23)c2ccccc12 |t:9|
BDBM33966 CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2csc3ccccc23)c2ccccc12 |t:9|
BDBM33967 CN(C)CCOc1cccc(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 |t:13|
BDBM33968 CN(C)CCOc1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc2c1 |t:9|
BDBM33969 CN1CCN(CC1)c1cccc(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 |t:15|
BDBM33970 CN1CCN(CC1)c1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc2c1 |t:11|
BDBM33971 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc2n1 |t:11|
BDBM33972 O=C1NC(=O)C(=C1c1c[nH]c2ccccc12)c1nc(nc2ccccc12)N1CCOCC1 |c:5|
BDBM32362 COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
BDBM36409 CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc12
BDBM35156 CC(=O)N1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM35157 Cc1c(Nc2c(\C=C\CCN3CCN(CC3)C(=O)C(C)(C)C)cncc2C#N)ccc2[nH]ccc12
BDBM35158 Cc1c(Nc2c(\C=C\CCN3CCN(CC3)S(C)(=O)=O)cncc2C#N)ccc2[nH]ccc12
BDBM35159 CCS(=O)(=O)N1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM35160 CC(C)S(=O)(=O)N1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM35161 Cc1c(Nc2c(\C=C\CCN3CCN(CC3)S(=O)(=O)c3ccccc3)cncc2C#N)ccc2[nH]ccc12
BDBM35163 Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1\C=C\CCN1CCC(CC1)NS(C)(=O)=O
BDBM35164 Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1\C=C\CCN1CCNCC1
BDBM35116 Cc1c(Nc2c(\C=C\CN3CCCCC3)cncc2C#N)ccc2[nH]ccc12
BDBM35117 Cc1c(Nc2c(\C=C\CCN3CCCCC3)cncc2C#N)ccc2[nH]ccc12
BDBM35118 Cc1c(Nc2c(\C=C\CCCN3CCCCC3)cncc2C#N)ccc2[nH]ccc12
BDBM35119 Cc1c(Nc2c(\C=C\CN3CCOCC3)cncc2C#N)ccc2[nH]ccc12
BDBM35120 Cc1c(Nc2c(\C=C\CCN3CCOCC3)cncc2C#N)ccc2[nH]ccc12
BDBM35121 Cc1c(Nc2c(\C=C\CCCN3CCOCC3)cncc2C#N)ccc2[nH]ccc12
BDBM35122 CN1CCN(C\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM35123 CN1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM35124 CN1CCN(CCC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM35125 Cc1c(Nc2c(\C=C\CN3CCNCC3)cncc2C#N)ccc2[nH]ccc12
BDBM35126 Cc1c(Nc2c(\C=C\CCN3CCNCC3)cncc2C#N)ccc2[nH]ccc12
BDBM35127 Cc1c(Nc2c(\C=C\CCCN3CCNCC3)cncc2C#N)ccc2[nH]ccc12
BDBM35128 Cc1c(Nc2c(\C=C\CN3CCC(N)CC3)cncc2C#N)ccc2[nH]ccc12
BDBM35129 Cc1c(Nc2c(\C=C\CCN3CCC(N)CC3)cncc2C#N)ccc2[nH]ccc12
BDBM35130 Cc1c(Nc2c(\C=C\CCCN3CCC(N)CC3)cncc2C#N)ccc2[nH]ccc12
BDBM35131 Cc1c(Nc2c(\C=C\CN3CCC(O)CC3)cncc2C#N)ccc2[nH]ccc12
BDBM35132 Cc1c(Nc2c(\C=C\CCN3CCC(O)CC3)cncc2C#N)ccc2[nH]ccc12
BDBM35133 Cc1c(Nc2c(\C=C\CCCN3CCC(O)CC3)cncc2C#N)ccc2[nH]ccc12
BDBM35134 CNC1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM35135 CN(C)C1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM35136 Cc1c(Nc2c(\C=C\CCN3CCC(CN)CC3)cncc2C#N)ccc2[nH]ccc12
BDBM35137 Cc1c(Nc2c(\C=C\CCN3CCC[C@@H](N)C3)cncc2C#N)ccc2[nH]ccc12 |r|
BDBM35138 Cc1c(Nc2c(\C=C\CCN3CCC[C@H](N)C3)cncc2C#N)ccc2[nH]ccc12 |r|
BDBM35139 Cc1c(Nc2c(\C=C\CCN3CC(N)C3)cncc2C#N)ccc2[nH]ccc12
BDBM35140 Cc1c(Nc2c(\C=C\CCN3CC[C@@H](N)C3)cncc2C#N)ccc2[nH]ccc12 |r|
BDBM35141 Cc1c(Nc2c(\C=C\CCN3CC[C@H](N)C3)cncc2C#N)ccc2[nH]ccc12 |r|
BDBM35142 Cc1c(Nc2c(\C=C\CCN3CCC(CC3)NS(C)(=O)=O)cncc2C#N)ccc2[nH]ccc12
BDBM35143 CCS(=O)(=O)NC1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM35144 CC(C)S(=O)(=O)NC1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM35145 Cc1c(Nc2c(\C=C\CCN3CCC(CC3)NS(=O)(=O)c3ccccc3)cncc2C#N)ccc2[nH]ccc12
BDBM35146 CC(=O)NC1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM35147 COC1CCN(CC\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM35148 Cc1c(Nc2c(\C=C\CCN3CCC(CO)CC3)cncc2C#N)ccc2[nH]ccc12
BDBM35149 Cc1c(Nc2c(\C=C\CCN3CCC(CC3)c3ccccc3)cncc2C#N)ccc2[nH]ccc12
BDBM35150 Cc1c(Nc2c(\C=C\CCN3CC[C@H](O)C3)cncc2C#N)ccc2[nH]ccc12 |r|
BDBM35151 Cc1c(Nc2c(\C=C\CCN3CC[C@@H](O)C3)cncc2C#N)ccc2[nH]ccc12 |r|
BDBM35152 Cc1c(Nc2c(\C=C\CCN3CCC[C@H](O)C3)cncc2C#N)ccc2[nH]ccc12 |r|
BDBM35153 Cc1c(Nc2c(\C=C\CCN3CCC[C@@H](O)C3)cncc2C#N)ccc2[nH]ccc12 |r|
BDBM35154 Cc1c(Nc2c(\C=C\CCN3CCCNCC3)cncc2C#N)ccc2[nH]ccc12
BDBM35155 Cc1c(Nc2c(\C=C\CCN3CCN(CC3)c3ccccc3)cncc2C#N)ccc2[nH]ccc12
BDBM86429 CC1C(OC(=O)C=Cc2ccccc2)C2(OC3(OC2C2C4OC4(CO)C(O)C4(O)C(C=C(C)C4=O)C12O3)c1ccccc1)C(C)=C |w:6.5,t:33,TLB:1:35:17:14.15,THB:2:14:19.35.36:17,20:19:17:14.15,20:19:1.2.14:36.16.17|
BDBM86430 CC(C)C1N(C)c2cccc3[nH]cc(CC(CO)NC1=O)c23
BDBM86431 CC1C(OC(=O)C=CC=Cc2ccccc2)C2(OC3(OC2C2C4OC4(CO)C(O)C4(O)C(C=C(C)C4=O)C12O3)c1ccccc1)C(C)=C |w:6.5,8.7,t:35,TLB:1:37:19:16.17,THB:2:16:21.37.38:19,22:21:19:16.17,22:21:1.2.16:38.18.19|
BDBM86432 CCCCCCCCc1ccc2N(C)C(C(C)C)C(=O)NC(CO)Cc3c[nH]c1c23
BDBM86433 CC1CC2(OC(C)=O)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C |t:10,18|
BDBM86434 CC1CC2(OC(=O)Cc3ccccc3)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C |t:17,25|
BDBM86435 CCC(C)(C\C=C1\CC(CO)(COC(=O)CC(C)(CC)C(C)C)OC1=O)C(C)C
BDBM86436 CCC(C)(CCOC(CO)COC(=O)CC(C)(CC)C(C)C)C(C)C
BDBM86440 CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(C)=O |w:8.7|
BDBM92594 CCCC(=O)O[C@@H]1[C@H](C)[C@@]2(O)C3C=C(C)C(=O)[C@@]3(O)CC(=O)CC2C2C(C)(C)[C@@]12OC(=O)CCC |r,t:12|
BDBM92595 CN(C)c1ccc(\C=C2\CC(CO)(COC(=O)c3ccc(cc3)N(=O)=O)OC2=O)cc1
BDBM92596 CCCC(=O)O[C@@]12C(C3CC(=O)C[C@@]4(O)C(C=C(C)C4=O)[C@]3(O)[C@@H](C)[C@H]1OC(=O)c1ccccc1NC)C2(C)C |r,t:16|
BDBM102423 COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(C)=O)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(=C/C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O3)C(C)(C)\C=C\[C@@H](C1)O2)[C@@H](C)O |t:52|
BDBM25121 CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r|
BDBM50015677 CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC |r|
BDBM50043765 Oc1cc2COCc3cc(O)c(O)c(O)c3-c2c(O)c1O
BDBM50045424 N(c1ccccc1)c1nccc(n1)-c1cccnc1
BDBM50045485 Clc1cccc(Nc2nccc(n2)-c2cccnc2)c1
BDBM50045528 Nc1cccc(Nc2nccc(n2)-c2cccnc2)c1
BDBM50045481 N(c1cccc(c1)-n1ccnc1)c1nccc(n1)-c1cccnc1
BDBM50045526 C(Cn1ccnc1)Oc1cccc(Nc2nccc(n2)-c2cccnc2)c1
BDBM50052034 CNC[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21 |t:9|
BDBM50052035 O=C1NC(=O)C2=C1c1cn(CCO[C@H](CN3CCOCC3)CCn3cc2c2ccccc32)c2ccccc12 |c:5|
BDBM50052036 O=C1NC(=O)C2=C1c1cn(CCO[C@H](CNS(=O)(=O)c3ccccc3)CCn3cc2c2ccccc32)c2ccccc12 |c:5|
BDBM50052037 NC[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21 |t:8|
BDBM50052038 O=C1NC(=O)C2=C1c1cn(CCO[C@H](CN3CCCC3)CCn3cc2c2ccccc32)c2ccccc12 |c:5|
BDBM50052039 OC[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21 |t:8|
BDBM50052040 O=C1NC(=O)C2=C1c1cn(CCO[C@H](CNCc3ccccc3)CCn3cc2c2ccccc32)c2ccccc12 |c:5|
BDBM50052041 CN1CCN(C[C@@H]2CCn3cc(C4=C(C(=O)NC4=O)c4cn(CCO2)c2ccccc42)c2ccccc32)CC1 |t:12|
BDBM50055665 CNC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50055666 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1C2CCC(C2)[C@H]1NC(=O)c1ccc(O)cc1 |TLB:22:23:28:26.25,THB:30:29:28:26.25|
BDBM50055667 CC1(C)C2CCC1(C)[C@@H](OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(O)=O)c(O)c1)[C@@H]2NC(=O)c1ccc(O)cc1 |TLB:33:32:1:5.4,THB:9:8:1:5.4|
BDBM50055668 N[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50055669 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCOC[C@H]1NC(=O)c1ccc(O)cc1
BDBM50055670 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1C2CCN(CC2)C[C@H]1NC(=O)c1ccc(O)cc1 |wU:23.24,wD:31.35,(5.05,-.22,;5.83,-1.57,;7.37,-1.57,;4.73,-2.67,;3.19,-2.67,;2.43,-4.01,;3.2,-5.33,;4.73,-5.33,;3.96,-6.66,;5.5,-4.01,;7.05,-4.01,;7.82,-2.67,;7.82,-5.34,;9.36,-5.33,;10.12,-3.98,;10.13,-6.66,;9.36,-8,;7.82,-8,;7.05,-6.67,;5.95,-7.76,;10.13,-9.34,;9.36,-10.69,;11.68,-9.34,;12.44,-10.37,;11.84,-11.54,;13.1,-11.2,;13.44,-12.46,;14.69,-12.12,;13.59,-13.01,;12.38,-12.68,;14.67,-10.97,;13.71,-10.12,;14.36,-8.72,;15.9,-8.71,;16.67,-10.04,;16.66,-7.37,;18.2,-7.37,;18.97,-6.04,;18.19,-4.7,;18.95,-3.35,;16.63,-4.71,;15.88,-6.06,)|
BDBM50055671 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@H]1CCCNC[C@@H]1NC(=O)c1ccc(O)cc1
BDBM50055672 OC[C@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50055673 CC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50055674 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCSC[C@H]1NC(=O)c1ccc(O)cc1
BDBM50055675 CN1C2CCC1C(NC(=O)c1ccc(O)cc1)C(C2)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1 |TLB:19:17:1:4.3,THB:7:6:1:4.3|
BDBM50055676 O[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50055677 NC[C@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50055678 CS(=O)(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50055679 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CC(C[C@H]1NC(=O)c1ccc(O)cc1)C(=O)C(F)(F)F
BDBM50055680 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCS(=O)(=O)C[C@H]1NC(=O)c1ccc(O)cc1
BDBM50055681 OC[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50055682 CC(C)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50055683 COC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50055684 OC1C[C@@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50055685 NC[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50059889 CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
BDBM50057509 CCCCCCCCC#Cc1ccc2N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)Cc2c1
BDBM50057510 CCCCCCCCCCc1ccc2N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)Cc2c1
BDBM50057511 CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)NC1=O)c23
BDBM50057512 CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC |c:23,t:12|
BDBM50057514 CCCCCCCCc1ccc2N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)Cc3c[nH]c1c23
BDBM50057513 CC(C)[C@@H]1N(C)c2ccccc2C[C@@H](CO)NC1=O
BDBM50067030 Oc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(O)c2)cc1O |w:5.4,13.13|
BDBM50067040 COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O |w:12.11,5.4|
BDBM50064088 CC(C)[C@@H]1N(C)c2cc3CCCC(C)(C)c3cc2C[C@@H](CO)NC1=O
BDBM50064089 CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)NC1=O)c24)[C@](C)(CC[C@]3(C)C(C)C)C=C |r|
BDBM50064090 CCCCCCCCCCC1N(C)c2ccccc2C[C@@H](CO)NC1=O
BDBM50064091 CCCCCCCCCCc1ccc2C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c2c1
BDBM50064092 CC(C)[C@@H]1N(C)c2cc3c(CCCC33CCC(C)(C)CC3)cc2C[C@@H](CO)NC1=O
BDBM50064093 CC(C)[C@@H]1N(C)c2cc3c(CCCC3(C)C)cc2C[C@@H](CO)NC1=O
BDBM50064094 CC(C)[C@@H]1N(C)c2cc3c(CCCC33CCCCC3)cc2C[C@@H](CO)NC1=O
BDBM50064095 CC(C)[C@@H]1N(C)c2cc3c(cc2C[C@@H](CO)NC1=O)C(C)(C)CCC3(C)C
BDBM50078562 CCCCCCCC(=O)O[C@H]1\C(CC2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)O3)[C@@H](C)O)=C\C(=O)OC |t:36|
BDBM50078563 CCCCCCCC(=O)O[C@H]1\C(CC2C[C@@H](OC(=O)C[C@@H](O)C[C@@H]3CCC[C@H](C[C@@H]4CCO[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)O3)[C@@H](C)O)=C\C(=O)OC |t:36|
BDBM50078564 CCCCCCCC(=O)O[C@H]1\C(CC2C[C@@H](OC(=O)C[C@H](O)CCO[C@@H](C[C@@H]3CCO[C@@H](O3)\C=C\C(C)(C)[C@]1(O)O2)C(C)(C)C)[C@@H](C)O)=C\C(=O)OC |t:34|
BDBM50081076 CC(C)[C@@H]1N(C)c2cc(ccc2C[C@@H](CO)NC1=O)[C]1234[B]567[B]89%10[B]%11%12%13[B]585[B]%118%11[B]%12%12%14[B]9%139[B]16%10[B]2%129[C]38%14[B]475%11
BDBM50081077 CCCC[C]1234[B]567[B]89%10[B]%11%12%13[B]585[B]%118%11[B]%12%12%14[B]9%139[B]16%10[B]2%129[C]38%14(c1ccc2C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c2c1)[B]475%11
BDBM50081078 CCCCCCCC[C]1234[B]567[B]89%10[B]%11%12%13[B]585[B]%118%11[B]%12%12%14[B]9%139[B]16%10[B]2%129[C]38%14(c1ccc2C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c2c1)[B]475%11
BDBM50080322 C[C@@H]1[C@@H](OC(C)=O)[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C |t:14,22|
BDBM50084058 CCCCCCCCCC[C@@H]1N(C)c2ccccc2C[C@@H](CO)NC1=O
BDBM50084059 CCCCCCCCCCCC[C@@H]1N(C)c2ccccc2C[C@@H](CO)NC1=O
BDBM50084060 CCCCCCCCCCCCCCCCCCCC[C@@H]1N(C)c2ccccc2C[C@@H](CO)NC1=O
BDBM50084061 CCCCCCCCCCCCCC[C@@H]1N(C)c2ccccc2C[C@@H](CO)NC1=O
BDBM50092014 CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC |r,c:23,t:12|
BDBM50092015 CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)NC1=S)c23
BDBM50098227 CCCCC(=O)OCC(=O)[C@]1(O)C[C@@H](O[C@@H]2C[C@H](C)[C@H](O)[C@H](C2)NCc2ccccc2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1
BDBM50097750 CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC |c:22,t:12|
BDBM50097751 CCCCCCCCCCc1ccc2N(C)[C@@H](C(C)C)C(=O)O[C@H](CO)Cc2c1
BDBM50096601 CCCCCCCCC#Cc1ccc2N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)Cc2c1OC
BDBM50099645 C[C@@H]1[C@@H](OC(=O)\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2C4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C |t:33,TLB:15:16:19:14.2.1|
BDBM50099646 C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](OC(=O)c5ccccc5)C(C)=CC14C3=O)C2(C)C |c:26,t:6|
BDBM50099064 CCCCCCCCCCCC(=O)Oc1ccc2[C@@H]3[C@@H](CO)NC(=O)[C@@H]3[C@@](C)(C(C)C)c2c1
BDBM50099065 CCCCCCCCC#Cc1ccc2[C@@H]3[C@@H](CO)NC(=O)[C@@H]3[C@@](C)(C(C)C)c2c1
BDBM50099066 CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O |r,c:33,t:22|
BDBM50099067 CCCCCCCCCCCC(=O)Oc1ccc2[C@@H]3[C@@H](CO)NC(=O)[C@@H]3[C@](C)(C(C)C)c2c1
BDBM50107112 CC(C)CC(C\C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
BDBM50107120 CC(C)CC(C\C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
BDBM50110208 NC(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc2OCOc2c1)-c1ccccn1
BDBM50126829 CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(C(=O)C=Cc3ccccc3)c2O)c1O |w:26.26,c:16|
BDBM50128280 CCN1CCC(CC1)n1cc(C2=C(C(=O)NC2=O)c2cn(C)c3ccccc23)c2ccccc12 |t:12|
BDBM50128281 CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc21 |t:10|
BDBM50128282 CN1CCC(CC1)n1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12 |t:11|
BDBM50128283 Cn1cc(C2=C(C(=O)NC2=O)c2cn(C3CCN(Cc4ccccc4)C3)c3ccccc23)c2ccccc12 |t:4|
BDBM50128284 Cn1cc(C2=C(C(=O)NC2=O)c2cn(C3CCN(Cc4ccccc4)CC3)c3ccccc23)c2ccccc12 |t:4|
BDBM50128285 Cn1cc(C2=C(C(=O)NC2=O)c2cn(C3CCN(Cc4ccccn4)CC3)c3ccccc23)c2ccccc12 |t:4|
BDBM50128286 CC(C)N1CCC(CC1)n1cc(C2=C(C(=O)NC2=O)c2cn(C)c3ccccc23)c2ccccc12 |t:13|
BDBM50128287 CN1CCC(CC1)n1cc(C2=C(C(=O)NC2=O)c2cn(C)c3ccccc23)c2ccccc12 |t:11|
BDBM50128288 Cn1cc(C2=C(C(=O)NC2=O)c2cn(C3CCNCC3)c3ccccc23)c2ccccc12 |t:4|
BDBM50128289 Cn1cc(C2=C(C(=O)NC2=O)c2cn(C3CCN(CC3)C(=O)OC(C)(C)C)c3ccccc23)c2ccccc12 |t:4|
BDBM50128290 Cn1cc(C2=C(C(=O)NC2=O)c2cn(C3CCN(CC4CC4)CC3)c3ccccc23)c2ccccc12 |t:4|
BDBM50133235 CC(C)[C@@H]1N(C)c2ccc(NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)Nc3ccc4C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c4c3)cc2C[C@@H](CO)NC1=O
BDBM50133236 CC(C)[C@@H]1N(C)c2ccc(NC(=O)CCCCCCCCCCCCC(=O)Nc3ccc4C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c4c3)cc2C[C@@H](CO)NC1=O
BDBM50133238 CC(C)[C@@H]1N(C)c2ccc(NC(=O)CCCCCCCCCCCCCCC(=O)Nc3ccc4C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c4c3)cc2C[C@@H](CO)NC1=O
BDBM50133240 CC(C)[C@@H]1N(C)c2ccc(NC(=O)CCCCCCCCC(=O)Nc3ccc(O)c4ccccc34)cc2C[C@@H](CO)NC1=O
BDBM50133243 CC(C)[C@@H]1N(C)c2ccc(NC(=O)CCCCCCCCC(=O)Nc3ccc4C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c4c3)cc2C[C@@H](CO)NC1=O
BDBM50133245 CC(C)[C@@H]1N(C)c2ccc(NC(=O)CCCCCCC(=O)Nc3ccc4C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c4c3)cc2C[C@@H](CO)NC1=O
BDBM50133246 CC(C)[C@@H]1N(C)c2ccc(NC(=O)CCCCC(=O)Nc3ccc4C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c4c3)cc2C[C@@H](CO)NC1=O
BDBM50133248 CC(C)[C@@H]1C([C@@H](CO)NC1=O)c1ccc(OC(=O)CCCCCCCCCCC(=O)Oc2ccc([C@@H]3[C@@H](CO)NC(=O)[C@@H]3C(C)C)c3ccccc23)c2ccccc12
BDBM50133249 CC(C)[C@@H]1N(C)c2ccc(NC(=O)CCCCCCCCCCC(=O)Nc3ccc4C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c4c3)cc2C[C@@H](CO)NC1=O
BDBM50132246 CCCCCCCCCCc1cccc2N(C)[C@@H](C(C)C)C(=O)O[C@H](CO)Cc12
BDBM50132247 CCCCCCCCCCCN1[C@@H](C(C)C)C(=O)O[C@H](CO)Cc2ccccc12
BDBM50132248 CCCCCCCCCCc1ccc2C[C@@H](CO)OC(=O)[C@H](C(C)C)N(C)c2c1
BDBM50132260 Fc1ccc(C(=O)NOCC2CC2)c(Nc2ccc(I)cc2Cl)c1F
BDBM50132309 CCN1CCOCCOCCn2cc(C3=C(C(=O)NC3=O)c3cn(CC1)c1ccccc31)c1ccccc21 |t:14|
BDBM50132310 CCN1CCOCCn2cc(C3=C(C(=O)NC3=O)c3cn(CCOCC1)c1ccccc31)c1ccccc21 |t:11|
BDBM50132311 CN1CCOCCn2cc(C3=C(C(=O)NC3=O)c3cn(CCN(C)CC1)c1ccccc31)c1ccccc21 |t:10|
BDBM50132315 CN1CCN(C)CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCN(C)CC1)c1ccccc31)c1ccccc21 |t:11|
BDBM50153032 CC(C)C(C\C=C1/C(=O)OC(CO)(COC(=O)C(C)(C)C)C1(C)C)C(C)C
BDBM50162990 CN(C)CCCn1nc(C2=C(C(=O)NC2=O)c2cn(-c3cnc4ccccc4c3)c3ccccc23)c2ccccc12 |t:9|
BDBM50162991 CN(C)CCCn1nc(C2=C(C(=O)NC2=O)c2cn(-c3csc4ccccc34)c3ccccc23)c2ccccc12 |t:9|
BDBM50162993 CN(C)CCCn1nc(C2=C(C(=O)NC2=O)c2cn(-c3cccnc3)c3ccccc23)c2ccccc12 |t:9|
BDBM50162994 CN(C)CCCn1nc(C2=C(C(=O)NC2=O)c2cn(-c3cccc4ccccc34)c3ccccc23)c2ccccc12 |t:9|
BDBM50162996 CN(C)CCCn1nc(C2=C(C(=O)NC2=O)c2cn(-c3ccc4ccccc4c3)c3ccccc23)c2ccccc12 |t:9|
BDBM50162998 CN(C)CCCn1nc(C2=C(C(=O)NC2=O)c2cn(-c3cccs3)c3ccccc23)c2ccccc12 |t:9|
BDBM50161957 CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
BDBM50163748 COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)[nH]n2)ccc1O
BDBM50163745 COc1cc(\C=C\c2cc(\C=C\c3ccc(O)c(OC)c3)on2)ccc1O
BDBM50172486 CC(C)CC(C\C=C1/CC(CO)(COCC(C)(C)C)OC1=O)CC(C)C
BDBM50172487 CC(C)CC(C\C=C1/CC(CO)(COC(=S)C(C)(C)C)OC1=O)CC(C)C
BDBM50172488 CC(C)CC(C\C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=S)CC(C)C
BDBM50172489 CC(C)CC(C\C=C1\COC(CO)(COC(=O)C(C)(C)C)C1)CC(C)C
BDBM50172490 CC(C)CC(C\C=C1\CC(CO)(COCC(C)(C)C)OC1=O)CC(C)C
BDBM50175491 Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1
BDBM50175493 O=C(Nc1cccc(Nc2nccc(n2)-c2cccnc2)c1)c1ccccc1
BDBM50182212 COc1ccc(cc1)N1Cc2cnc(Nc3ccc(F)cc3)nc2N(C2CC[C@@H](O)C2)C1=O
BDBM50184807 C[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
BDBM50185931 CCCCCCCCc1cccc2N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)CCc12
BDBM50187519 CC(C)C(C\C=C1/CC(CO)(COC(=O)c2ccc(O)cc2)OC1=O)C(C)C
BDBM50187521 CC(C)C(CC(=O)OCC1(CO)C\C(=C/c2ccc(O)cc2)C(=O)O1)C(C)C
BDBM50187528 CC(C)C(CC(=O)OCC1(CO)C\C(=C/c2cccc(O)c2)C(=O)O1)C(C)C
BDBM50187544 CC(C)C(CC(=O)OCC1(CO)C\C(=C/c2ccccc2O)C(=O)O1)C(C)C
BDBM50189603 Fc1cc(F)c(cc1NCc1cnc(Nc2ccccn2)s1)C(=O)NC1CC1
BDBM50192071 C[C@@H]1C[C@H]2CN1CCn1[nH]c3c(cccc3c1=O)-c1nc3c(O2)cccc3[nH]c1=O
BDBM50193995 C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
BDBM50204693 Oc1ccc(cc1)-c1ccc(cc1)-c1n[nH]c-2c1Cc1cc(ccc-21)C(=O)NCc1ccncc1
BDBM50204694 O[C@H]1CC[C@@H](CC1)NC(=O)c1ccc-2c(Cc3c(n[nH]c-23)-c2ccc(cc2)-c2ccc(O)cc2)c1 |wU:4.7,wD:1.0,(19.77,-1.9,;21.02,-1.01,;22.42,-1.66,;23.69,-.77,;23.53,.76,;22.14,1.41,;20.89,.52,;24.79,1.65,;26.19,1.01,;26.33,-.53,;27.44,1.9,;27.3,3.44,;28.55,4.33,;29.95,3.7,;30.1,2.15,;31.61,1.81,;32.4,3.14,;33.83,3.77,;33.68,5.31,;32.16,5.65,;31.37,4.31,;35.16,2.99,;35.15,1.44,;36.46,.66,;37.81,1.42,;37.82,2.96,;36.49,3.74,;39.13,.64,;39.12,-.9,;40.44,-1.67,;41.78,-.91,;43.11,-1.69,;41.78,.63,;40.46,1.4,;28.85,1.26,)|
BDBM50205472 O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1 |w:13.15,t:2|
BDBM50205477 O=C1N=C(N[C@@H]2C[C@H]2c2ccccc2)SC1=Cc1ccc2ncccc2c1 |w:16.19,t:2|
BDBM50205468 NC1=NC(=O)C(S1)=Cc1ccc2ncccc2c1 |w:7.8,t:1|
BDBM50216856 CC(C)CC(C\C=C1\CC(CO)(COC(=O)CC(C)C)OC1=O)CC(C)C |w:9.11|
BDBM50216857 CC(C)C\C=C1\OC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O |w:7.9|
BDBM50216858 CC(C)CC(C\C=C1\OC(CO)(COC(=O)CC(C)C)OC1=O)CC(C)C |w:9.11|
BDBM50216859 CC(C)CC(C\C=C1\OC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C |w:9.11|
BDBM50216860 CC(C)C\C=C1\CC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O |w:7.9|
BDBM50218700 COc1cc(ccc1N)-c1ccc2c(Nc3ccc(CC(=O)Nc4ccc(cc4)N4CCOCC4)cc3NC2=O)c1
BDBM50218709 COc1cc(ccc1N)-c1ccc2c(Nc3ccc(cc3NC2=O)C(C)(C)C(=O)Nc2ccc(cc2)N2CCOCC2)c1
BDBM50224883 Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCOc2cc1NCc1cncs1)n3
BDBM50229961 CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc12
BDBM50229772 CCCCCCn1cc2C[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c3cccc1c23
BDBM50229773 CCCCCCn1cc2CC[C@@H](CO)NC(=O)[C@H](C(C)C)N(C)c3cccc1c23
BDBM50239328 CN(C)Cc1cccc(c1)-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50239331 N#Cc1cnc2sc(cc2c1Nc1ccc2[nH]ccc2c1)-c1ccccc1
BDBM50240406 CC(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1
BDBM50240407 Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(n1)-c1cccnc1
BDBM50237710 Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
BDBM50249958 [#6]\[#6](-[#6])=[#6]-1/[#6]C([#6]-[#8])([#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]-[#8]-c2ccc(cc2)C#Cc2ccc(-[#6])cc2)[#8]-[#6]-1=O
BDBM50249959 [#6]\[#6](-[#6])=[#6]-1/[#6]C([#6]-[#8])([#6]-[#8]-[#6](=O)-c2ccc(cc2)C#Cc2ccc(-[#6])cc2)[#8]-[#6]-1=O
BDBM50249884 [#6]\[#6](-[#6])=[#6]-1/[#6]C([#6]-[#8])([#6]-[#8]-[#6](=O)-[#6]-[#8]-c2ccc(cc2)C#Cc2ccc(-[#6])cc2)[#8]-[#6]-1=O
BDBM50249885 [#6]\[#6](-[#6])=[#6]-1/[#6]C([#6]-[#8])([#6]-[#8]-[#6](=O)-[#6]-[#6]-[#8]-c2ccc(cc2)C#Cc2ccc(-[#6])cc2)[#8]-[#6]-1=O
BDBM50263265 CCN(CC)C(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50263266 CCNC(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50263267 Cc1c(Nc2c(cnc3sc(\C=C\C(=O)Nc4ccccc4)cc23)C#N)ccc2[nH]ccc12
BDBM50263268 COCCNC(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50263300 CN(C)CCN(C)C(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50263301 CN(C)NC(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50263302 Cc1c(Nc2c(cnc3sc(\C=C\C(=O)NN4CCCC4)cc23)C#N)ccc2[nH]ccc12
BDBM50263303 Cc1c(Nc2c(cnc3sc(CCC(=O)N4CCCC4)cc23)C#N)ccc2[nH]ccc12
BDBM50258384 COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C
BDBM50258385 CCc1c(Nc2c(cncc2-c2ccc(OC)c(OC)c2)C#N)ccc2[nH]ccc12
BDBM50258387 COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cc2cc[nH]c2cc1C
BDBM50258388 CN(C)CCNCCOc1ccc(cc1)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C
BDBM50258389 CN1CCN(CCCOc2ccc(cc2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM50258390 CN1CCN(CCOc2ccc(cc2)-c2cncc(C#N)c2Nc2cccc3[nH]ccc23)CC1
BDBM50258391 CN1CCN(CCOc2ccc(cc2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2)CC1
BDBM50258796 COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc2n(C)ccc2c1C
BDBM50258797 Cc1c(Nc2c(cncc2-c2ccccc2)C#N)ccc2[nH]ccc12
BDBM50258798 COc1ccc(cc1)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C
BDBM50258472 OCc1cc(cc(c1)C(=O)OCc1cccc(c1)C(F)(F)F)C(=O)OCc1cccc(c1)C(F)(F)F
BDBM50258819 COc1cccc(c1)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C
BDBM50258820 COc1ccccc1-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C
BDBM50258821 Cc1c(Nc2c(cncc2-c2ccc(OCCN3CCOCC3)cc2)C#N)ccc2[nH]ccc12
BDBM50258822 CN1CCN(CCOc2ccc(cc2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM50258823 CN1CCN(CCOc2ccc(cc2)-c2cncc(C#N)c2Nc2cc3cc[nH]c3cc2C)CC1
BDBM50258794 COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1OC
BDBM50258529 CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC |r,t:43|
BDBM50258321 CCCC(CC)OC(=O)c1cc(CO)cc(c1)C(=O)OC(CC)CCC
BDBM50258322 CCCCC(CC)OC(=O)c1cc(CO)cc(c1)C(=O)OC(CC)CCCC
BDBM50258341 COc1ccc(cc1OC)-c1cncc(C#N)c1N(C)c1ccc2[nH]ccc2c1
BDBM50258344 Cc1c(Nc2c(cncc2-c2ccc(OCCN3CCCC3)cc2)C#N)ccc2[nH]ccc12
BDBM50258345 Cc1c(Nc2c(cncc2-c2ccc(OCCN3CCN(CCO)CC3)cc2)C#N)ccc2[nH]ccc12
BDBM50258346 Cc1c(Nc2c(cncc2-c2ccc(OCCN3CCC(CC3)N3CCCC3)cc2)C#N)ccc2[nH]ccc12
BDBM50258795 COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1F
BDBM50242737 Cc1[nH]c(\C=C2/C(=O)Nc3ccc(cc23)S(=O)(=O)Cc2c(Cl)cccc2Cl)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1 |r|
BDBM50262604 Cc1c(Nc2c(cnc3sc(cc23)-c2cccc(c2)C(=O)N2CCCC2)C#N)ccc2[nH]ccc12
BDBM50262605 Cc1c(Nc2c(cnc3sc(\C=C\CN4CCCC4)cc23)C#N)ccc2[nH]ccc12
BDBM50262606 Cc1c(\C=C\C(=O)N2CCCC2)sc2ncc(C#N)c(Nc3ccc4[nH]ccc4c3C)c12
BDBM50263132 Cc1c(Nc2c(cnc3sc(\C=C\C(=O)N4CCCC4)cc23)C#N)ccc2[nH]ccc12
BDBM50263133 Cc1c(Nc2c(cnc3sc(\C=C\C(=O)N4CCC(O)C4)cc23)C#N)ccc2[nH]ccc12
BDBM50263173 CN(C)[C@@H]1CCN(C1)C(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N |r|
BDBM50263174 CN(C)[C@H]1CCN(C1)C(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N |r|
BDBM50263175 Cc1c(Nc2c(cnc3sc(\C=C\C(=O)N4CCCCC4)cc23)C#N)ccc2[nH]ccc12
BDBM50263176 Cc1c(Nc2c(cnc3sc(\C=C\C(=O)N4CCOCC4)cc23)C#N)ccc2[nH]ccc12
BDBM50263216 Cc1c(Nc2c(cnc3sc(\C=C\C(=O)N4CCNCC4)cc23)C#N)ccc2[nH]ccc12
BDBM50263217 CN1CCN(CC1)C(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50263218 Cc1c(Nc2c(cnc3sc(\C=C\C(N)=O)cc23)C#N)ccc2[nH]ccc12
BDBM50263219 CN(C)C(=O)\C=C\c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50255367 COc1ccc(CN(C)C)c(c1)-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50256031 CN(C)Cc1ccc(cc1)-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50255251 CN(C)Cc1ccccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50255252 CN(C)Cc1cc(cs1)-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50255253 CN(C)Cc1cncc(c1)-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50255254 COc1ccccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50255312 COc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50255313 CCOc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50255314 CN(C)Cc1ccc(C)c(c1)-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50255315 COc1c(CN(C)C)cccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
BDBM50285087 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)N[C@@H]1CNC[C@H]1NC(=O)c1ccc(O)cc1
BDBM50285088 C[C@]1(CCCNC[C@H]1NC(=O)c1ccc(O)cc1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50285089 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)N[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1
BDBM50285090 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OC[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1
BDBM50285092 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)NC[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1
BDBM50285231 COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1
BDBM50285232 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCNC[C@@H]1NC(=O)c1ccc(O)cc1
BDBM50285233 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCOC[C@@H]1NC(=O)c1ccc(O)cc1
BDBM50285234 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCSC[C@@H]1NC(=O)c1ccc(O)cc1
BDBM50285235 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCS(=O)(=O)C[C@@H]1NC(=O)c1ccc(O)cc1
BDBM50285236 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCCCC[C@@H]1NC(=O)c1ccc(O)cc1
BDBM50285237 O[C@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50285238 OC[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50285239 OC[C@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50285240 N[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50285241 NC[C@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50285242 NC[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50285250 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@H]1CCCC1NC(=O)c1ccc(O)cc1
BDBM50285251 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@H]1CNCC1NC(=O)c1ccc(O)cc1
BDBM50284982 CC(C)(C)C(=O)OCn1nnnc1-c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1
BDBM50284983 CC(C)(C)C(=O)OCn1nnc(n1)-c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1
BDBM50290410 OC(=O)c1cccc(Nc2nccc(n2)-c2cccnc2)c1
BDBM50290411 O=C(Nc1cccc(Nc2nccc(n2)-c2cccnc2)c1)c1ccc(cc1)C#N
BDBM50290413 FC(F)C(F)(F)Oc1cccc(Nc2nccc(n2)-c2c[nH]c3ccccc23)c1
BDBM50290416 NCCCn1ccc2c(cccc12)-c1ccnc(Nc2cccc(OC(F)(F)C(F)F)c2)n1
BDBM50290417 O=C(Nc1cccc(Nc2nccc(n2)-c2cccnc2)c1)c1cccnc1
BDBM50290420 FC(F)C(F)(F)Oc1cccc(Nc2nccc(n2)-c2ccncc2)c1
BDBM50290421 O=C(Nc1cccc(Nc2nccc(n2)-c2cccnc2)c1)c1ccncc1
BDBM50290423 [O-][N+](=O)c1cccc(Nc2nccc(n2)-c2cccnc2)c1
BDBM50290424 [O-][N+](=O)c1cccc(Nc2nccc(n2)-c2ccccn2)c1
BDBM50290425 FC(F)C(F)(F)Oc1cccc(Nc2nccc(n2)-c2ccc(Cl)cc2)c1
BDBM50290426 [O-][N+](=O)c1cccc(Nc2nccc(n2)-c2ccncc2)c1
BDBM50290429 COc1ccccc1C(=O)Nc1cccc(Nc2nccc(n2)-c2cccnc2)c1
BDBM50290431 CCCCCC(=O)Nc1cccc(Nc2nccc(n2)-c2cccnc2)c1
BDBM50290873 CCCCCCCCCCCCCCN1C[C@H](CO)NC(=O)[C@H]1C(C)C
BDBM50290874 CCCCCCCCCCCCCCN1C[C@@H](CO)NC(=O)[C@H]1C(C)C
BDBM50290875 CC(C)[C@@H]1Nc2cccc3[nH]cc(C[C@@H](CO)NC1=O)c23
BDBM50290876 CCCCCCCCCCCCCCN1C[C@H](CO)NC(=O)[C@@H]1C(C)C
BDBM50290877 CCCCCCCCCCCCCCN1C[C@@H](CO)NC(=O)[C@@H]1C(C)C
BDBM50292431 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O |r|
BDBM50289207 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OC1Cc2ccccc2[C@H]1NC(=O)c1ccc(O)cc1
BDBM50289208 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@H]1Cc2ccccc2[C@H]1NC(=O)c1ccc(O)cc1
BDBM50289209 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@@H]1Cc2ccccc2[C@H]1NC(=O)c1ccc(O)cc1
BDBM50289210 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OC1Cc2ccccc2[C@@H]1NC(=O)c1ccc(O)cc1
BDBM50289211 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)OC1[C@@H](Cc2ccccc12)NC(=O)c1ccc(O)cc1
BDBM50287087 Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(n1)-c1cccs1
BDBM50287088 COc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(n1)-c1cccnc1
BDBM50287089 CN(C(=O)c1ccccc1)c1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1
BDBM50287090 Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1Nc1nccc(n1)-c1cccnc1
BDBM50287091 Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1Nc1nccc(n1)-c1cccnc1
BDBM50287092 Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)N(C(=O)c1ccccc1)C(=O)c1ccccc1
BDBM50287093 Cc1ccc(cc1Nc1nccc(n1)-c1cccnc1)[N+]([O-])=O
BDBM50287094 Clc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(n1)-c1cccnc1
BDBM50287095 CNc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1
BDBM50287096 COc1ccccc1C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1
BDBM50287097 Cc1ccc(N)cc1Nc1nccc(n1)-c1cccnc1
BDBM50287098 Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(n1)-c1ccc[n+]([O-])c1
BDBM50305006 NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc12
BDBM50302033 Cc1c(Nc2c(cncc2-c2cc3cc(CNCCO)ccc3o2)C#N)ccc2[nH]ccc12
BDBM50302034 Cc1c(Nc2c(cncc2-c2cc3cc(CNCCCO)ccc3o2)C#N)ccc2[nH]ccc12
BDBM50302035 Cc1c(Nc2c(cncc2-c2cc3cc(CNCC(O)CO)ccc3o2)C#N)ccc2[nH]ccc12
BDBM50302036 CCN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM50302037 CN(C)CCN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM50302038 Cc1c(Nc2c(cncc2-c2cc3cc(CN4CCN(CC4)S(C)(=O)=O)ccc3o2)C#N)ccc2[nH]ccc12
BDBM50302039 Cc1c(Nc2c(cncc2-c2cc3cc(CN4CCN(CC4)c4ccccn4)ccc3o2)C#N)ccc2[nH]ccc12
BDBM50302040 Cc1c(Nc2c(cncc2-c2cc3cc(CN4CCNCC4)ccc3o2)C#N)ccc2[nH]ccc12
BDBM50302041 Cc1c(Nc2c(cncc2-c2cc3cc(CN4CC[N+](C)([O-])CC4)ccc3o2)C#N)ccc2[nH]ccc12
BDBM50302042 CN1CCN(Cc2ccc3oc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM50302043 Cc1c(Nc2c(cncc2-c2cc3ccccc3o2)C#N)ccc2[nH]ccc12
BDBM50302044 Cc1c(Nc2c(cncc2-c2cc3ccccc3s2)C#N)ccc2[nH]ccc12
BDBM50302045 Cc1c(Nc2c(cncc2-c2cc3cc(CN4CCCCC4)ccc3o2)C#N)ccc2[nH]ccc12
BDBM50302046 Cc1c(Nc2c(cncc2-c2cc3cc(CN4CCCCC4)ccc3s2)C#N)ccc2[nH]ccc12
BDBM50302047 CN1CCN(Cc2ccc3sc(cc3c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM50302048 CN(C)Cc1ccc2oc(cc2c1)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C
BDBM50302049 Cc1c(Nc2c(cncc2-c2cc3cc(CN4CCCC4)ccc3o2)C#N)ccc2[nH]ccc12
BDBM50302050 Cc1c(Nc2c(cncc2-c2cc3cc(CN4CCOCC4)ccc3o2)C#N)ccc2[nH]ccc12
BDBM50302051 Cc1c(Nc2c(cncc2-c2cc3cc(CNC4CCCCC4)ccc3o2)C#N)ccc2[nH]ccc12
BDBM50302507 CN1CCN(CCOc2cccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)c2)CC1
BDBM50302508 Cc1c(Nc2c(\C=C/c3ccccc3)cncc2C#N)ccc2[nH]ccc12
BDBM50302509 Cc1c(Nc2c(\C=C\c3ccccc3)cncc2C#N)ccc2[nH]ccc12
BDBM50302510 N#Cc1cncc(\C=C\c2ccccc2)c1Nc1ccc2[nH]ccc2c1
BDBM50302511 N#Cc1cncc(C=Cc2ccccc2)c1Nc1cccc2[nH]ccc12 |w:7.6|
BDBM50302513 Cn1ccc2cc(Nc3c(\C=C\c4ccccc4)cncc3C#N)ccc12
BDBM50302514 Cc1cc2cc(Nc3c(\C=C\c4ccccc4)cncc3C#N)ccc2[nH]1
BDBM50302515 Cc1cc2c(C)c(Nc3c(\C=C\c4ccccc4)cncc3C#N)ccc2[nH]1
BDBM50302516 Cc1cc(Nc2c(\C=C\c3ccccc3)cncc2C#N)c(C)c2cc[nH]c12
BDBM50302517 Cc1c(Nc2c(\C=C\c3ccccc3)cncc2C#N)ccc2n(C)ccc12
BDBM50302518 Clc1cc2[nH]ccc2cc1Nc1c(\C=C\c2ccccc2)cncc1C#N
BDBM50302519 Cc1c(Nc2c(\C=C\c3ccccc3)cncc2C#N)cc(Cl)c2[nH]ccc12
BDBM50302521 Cc1c(Oc2c(\C=C\c3ccccc3)cncc2C#N)ccc2[nH]ccc12
BDBM50302522 CN(c1ccc2[nH]ccc2c1)c1c(\C=C\c2ccccc2)cncc1C#N
BDBM50302523 Cc1c(Nc2c(CCc3ccccc3)cncc2C#N)ccc2[nH]ccc12
BDBM50302524 Cc1c(Nc2c(\C=C\C3CCCCC3)cncc2C#N)ccc2[nH]ccc12
BDBM50302525 COc1ccccc1\C=C\c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C
BDBM50302526 COc1cccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1
BDBM50302527 COc1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
BDBM50302528 CN1CCN(CCOc2ccccc2\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM50302529 CN1CCN(CCOc2ccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)cc2)CC1
BDBM50302530 Cc1c(Nc2c(\C=C\c3ccccc3OCCN3CCCC3)cncc2C#N)ccc2[nH]ccc12
BDBM50302531 Cc1c(Nc2c(\C=C\c3cccc(OCCN4CCCC4)c3)cncc2C#N)ccc2[nH]ccc12
BDBM50302532 Cc1c(Nc2c(\C=C\c3ccc(OCCN4CCCC4)cc3)cncc2C#N)ccc2[nH]ccc12
BDBM50311945 Cc1c(Nc2c(\C=C\c3ccc(cc3)S(N)(=O)=O)cncc2C#N)ccc2[nH]ccc12
BDBM50311946 CN(C)S(=O)(=O)c1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
BDBM50311947 CCN(CC)S(=O)(=O)c1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
BDBM50311948 CCCN(CCC)S(=O)(=O)c1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
BDBM50311949 CC(C)N(C(C)C)S(=O)(=O)c1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
BDBM50311951 Cc1c(Nc2c(\C=C\c3cccc(c3)S(=O)(=O)N3CCCC3)cncc2C#N)ccc2[nH]ccc12
BDBM50311952 Cc1c(Nc2c(\C=C\c3cccc(c3)S(=O)(=O)N3CCCCC3)cncc2C#N)ccc2[nH]ccc12
BDBM50311953 CN1CCN(CC1)S(=O)(=O)c1cccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1
BDBM50311954 CN1CCN(CC1)S(=O)(=O)c1cccc(\C=C\c2c(C)ncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1
BDBM50311955 Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1\C=C\c1cccc(c1)S(=O)(=O)N1CCCC1
BDBM50311956 Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1\C=C\c1cccc(c1)S(=O)(=O)N1CCCCC1
BDBM50311957 CN1CCN(CC1)S(=O)(=O)c1ccc(\C=C\c2c(C)ncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
BDBM50311958 Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1\C=C\c1ccc(cc1)S(=O)(=O)N1CCCC1
BDBM50311959 Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1\C=C\c1ccc(cc1)S(=O)(=O)N1CCCCC1
BDBM50311960 CN1CCN(CC1)S(=O)(=O)Cc1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
BDBM50311961 CN1CCN(CC1)S(=O)(=O)Cc1cccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1
BDBM50311962 CN1CCN(CC1)S(=O)(=O)Cc1ccc(\C=C\c2c(C)ncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
BDBM50311963 CN1CCN(CC1)S(=O)(=O)Cc1cccc(\C=C\c2c(C)ncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1
BDBM50311964 CN1CCN(CC1)S(=O)(=O)c1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
BDBM50311965 Cc1c(Nc2c(\C=C\c3ccc(cc3)S(=O)(=O)N3CCCC3)cncc2C#N)ccc2[nH]ccc12
BDBM50311966 Cc1c(Nc2c(\C=C\c3ccc(cc3)S(=O)(=O)N3CCCCC3)cncc2C#N)ccc2[nH]ccc12
BDBM50307105 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC |r|
BDBM50306682 C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r|
BDBM50308060 C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13 |r|
BDBM50307103 CCCCCCCCOc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC |w:21.21,14.14|
BDBM50307104 CCCCCCCCCCCCCCCCOc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)cc1OC |w:22.22,29.29|
BDBM50300690 CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
BDBM50301675 CN(C)Cc1ccc(cc1)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C
BDBM50301676 CN(C)Cc1cccc(c1)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C
BDBM50301677 CN(C)Cc1ccccc1-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C
BDBM50301678 CN1CCN(Cc2ccc(cc2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM50301679 CN1CCN(Cc2cccc(c2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM50301680 Cc1c(Nc2c(cncc2-c2ccc(CN3CCOCC3)cc2)C#N)ccc2[nH]ccc12
BDBM50301681 Cc1c(Nc2c(cncc2-c2cccc(CN3CCOCC3)c2)C#N)ccc2[nH]ccc12
BDBM50301682 CN1CCN(Cc2ccc(cn2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM50301684 CN1CCN(Cc2ccc(s2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM50301685 CN1CCN(Cc2cc(cs2)-c2cccc(C#C)c2Cc2ccc3CC=Cc3c2C)CC1 |c:27|
BDBM50301686 CN1CCN(Cc2ccc(o2)-c2cccc(C#C)c2Cc2ccc3CC=Cc3c2C)CC1 |c:27|
BDBM50301687 CN1CCN(Cc2cc(co2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM50301688 Cc1c(Nc2c(cncc2-c2ccc(CN3CCOCC3)o2)C#N)ccc2[nH]ccc12
BDBM50301689 Cc1c(Nc2c(cncc2-c2ccc(CN3CCSCC3)o2)C#N)ccc2[nH]ccc12
BDBM50301690 Cc1c(Nc2c(cncc2-c2ccc(CN3CCCCC3)o2)C#N)ccc2[nH]ccc12
BDBM50301691 Cc1c(Nc2c(cncc2-c2ccc(CN3CCCC3)o2)C#N)ccc2[nH]ccc12
BDBM50301692 CCN(CC)Cc1ccc(o1)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C
BDBM50301693 CN(C)C1CCN(Cc2cc(co2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM50301694 CC(C)N1CCN(Cc2cc(co2)-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM50301695 Cc1c(Nc2c(cncc2-c2coc(CN3CCN(CC3)C3CCCC3)c2)C#N)ccc2[nH]ccc12
BDBM50308876 COc1ccc(cc1OC)C(=O)NCc1cccc(c1)C(=O)Nc1ccc2CCNCc2c1
BDBM50309910 COc1c(Cl)cc2c3ccncc3[nH]c2c1NC(=O)c1cccnc1C
BDBM50315888 O=C(Cc1ccccc1)Nc1cccc(c1)-c1nc2sccn2c1-c1ccnc(Nc2cccc(c2)N2CCOCC2)n1
BDBM50327943 CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cc(O)ccc1Br |r|
BDBM50327944 CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4ccccc4)O[C@@]1(C3)O2 |r|
BDBM50327945 OC[C@H]1CC(=O)O[C@@H]2C[C@@H](CCCCc3ccccc3)O[C@@]3(CCC[C@H](CC(=O)O1)O3)C2 |r|
BDBM50327946 CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cccc(O)c4)O[C@@]1(C3)O2 |r|
BDBM50324316 NCCNc1nc(cc2cnccc12)-c1ccncc1
BDBM50322823 CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
BDBM50324315 C1CCC(CC1)Nc1cc(ccn1)-c1cc2cnccc2c(n1)N1CCNCC1
BDBM50324317 OCCCNc1nc(cc2cnccc12)-c1ccncc1
BDBM50324318 CNc1cc(ccn1)-c1cc2cnccc2c(NCCCO)n1
BDBM50324319 C1CN(CCN1)c1nc(cc2cnccc12)-c1ccncc1
BDBM50324320 Clc1cc(ccn1)-c1cc2cnccc2c(n1)N1CCNCC1
BDBM50324669 CC=CC(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]2O[C@@]3(CCC[C@H](CC[C@H](C)\C=C(/C)[C@H](C)O)O3)CC[C@@H]2C)O1 |r,w:1.0|
BDBM50326053 CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r|
BDBM50326054 CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4[C@H](O)NC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r|
BDBM50313569 CN1CCN(Cc2cccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)n2)CC1
BDBM50313571 CN1CCN(Cc2ccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)cc2)CC1
BDBM50313572 CN1CCN(Cc2cccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)c2)CC1
BDBM50313573 CN1CCN(Cc2ccccc2\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1
BDBM50313574 CN1CCN(Cc2ccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)nc2)CC1
BDBM50313575 CN1CCN(Cc2ccnc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)c2)CC1
BDBM50313576 Cc1c(Nc2c(\C=C\c3ccc(CN4CCOCC4)cc3)cncc2C#N)ccc2[nH]ccc12
BDBM50313577 Cc1c(Nc2c(\C=C\c3ccc(CN4CCCCC4)cc3)cncc2C#N)ccc2[nH]ccc12
BDBM50313578 CN(C)C1CCN(Cc2ccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)cc2)CC1
BDBM50313579 Cc1c(Nc2c(\C=C\c3ccc(CN4CCC(O)CC4)cc3)cncc2C#N)ccc2[nH]ccc12
BDBM50313580 Cc1c(Nc2c(\C=C\c3ccc(CN4CCN(CCO)CC4)cc3)cncc2C#N)ccc2[nH]ccc12
BDBM50313581 COCCNCc1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
BDBM50313582 Cc1c(Nc2c(\C=C\c3cccc(CN4CCOCC4)c3)cncc2C#N)ccc2[nH]ccc12
BDBM50313583 Cc1c(Nc2c(\C=C\c3cccc(CN4CCCCC4)c3)cncc2C#N)ccc2[nH]ccc12
BDBM50313584 CN(C)C1CCN(Cc2cccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)c2)CC1
BDBM50313585 Cc1c(Nc2c(\C=C\c3cccc(CN4CCC(O)CC4)c3)cncc2C#N)ccc2[nH]ccc12
BDBM50313586 Cc1c(Nc2c(\C=C\c3cccc(CN4CCN(CCO)CC4)c3)cncc2C#N)ccc2[nH]ccc12
BDBM50313587 COCCNCc1cccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)c1
BDBM50313588 Cc1c(Nc2c(\C=C\c3ccc(CN4CCOCC4)cn3)cncc2C#N)ccc2[nH]ccc12
BDBM50313589 Cc1c(Nc2c(\C=C\c3ccc(CN4CCCCC4)cn3)cncc2C#N)ccc2[nH]ccc12
BDBM50313590 CN(C)C1CCN(Cc2ccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)nc2)CC1
BDBM50313591 Cc1c(Nc2c(\C=C\c3ccc(CN4CCC(O)CC4)cn3)cncc2C#N)ccc2[nH]ccc12
BDBM50313592 Cc1c(Nc2c(\C=C\c3ccc(CN4CCN(CCO)CC4)cn3)cncc2C#N)ccc2[nH]ccc12
BDBM50313593 COCCNCc1ccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)nc1
BDBM50313594 Cc1c(Nc2c(\C=C\c3cccc(CN4CCOCC4)n3)cncc2C#N)ccc2[nH]ccc12
BDBM50313595 Cc1c(Nc2c(\C=C\c3cccc(CN4CCCCC4)n3)cncc2C#N)ccc2[nH]ccc12
BDBM50313596 CN(C)C1CCN(Cc2cccc(\C=C\c3cncc(C#N)c3Nc3ccc4[nH]ccc4c3C)n2)CC1
BDBM50313597 Cc1c(Nc2c(\C=C\c3cccc(CN4CCC(O)CC4)n3)cncc2C#N)ccc2[nH]ccc12
BDBM50313598 Cc1c(Nc2c(\C=C\c3cccc(CN4CCN(CCO)CC4)n3)cncc2C#N)ccc2[nH]ccc12
BDBM50313599 COCCNCc1cccc(\C=C\c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)n1
BDBM50331096 COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1
BDBM50331629 Cc1ccc(cc1NC(=O)c1cnn(c1N)-c1ccccc1F)C(=O)Nc1ccon1
BDBM50332294 Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
BDBM50357492 CCCCOc1ccc(C=Cc2cc(C=Cc3ccc(O)c(OC)c3)n[nH]2)cc1OC |w:10.10,15.15|
BDBM50357493 CCCCOc1ccc(\C=C\c2cc(\C=C\c3ccc(OCCCC)c(OC)c3)on2)cc1OC
BDBM50348877 CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(CC(=O)NC1=O)c24)[C@](C)(CC[C@]3(C)C(C)C)C=C |r|
BDBM50348880 Cc1c(cn2ncnc(Nc3cc(ccc3C)C(=O)NC3CC3)c12)C(=O)c1ccccc1
BDBM50359359 CN(C)CCN1CCN(CCC1=O)C(=O)c1cc(sc1NC(=O)Nc1cccc(Cl)c1Cl)C(C)(C)C
BDBM50355494 COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
BDBM50355495 CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nc(cs3)-c3cccnc3)c2)CC1
BDBM50355496 O=C(N1CCNCC1)c1ccc(\C=C\c2n[nH]c3ccccc23)cc1
BDBM50355497 Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO
BDBM50355499 CN(C)CC(=O)N1CCC(CC1)c1ccc(NC(=O)c2ncc([nH]2)C#N)c(c1)C1=CCCCC1 |t:31|
BDBM50355500 C[C@@H](Oc1cc(sc1C(N)=O)-n1cnc2ccc(CN3CCN(C)CC3)cc12)c1ccccc1C(F)(F)F |r|
BDBM50355501 N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
BDBM50355504 COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)NC4=CCC(F)C=C4)cc3F)ccnc2cc1OCCCN1CCOCC1 |c:26,t:21|
BDBM50363957 COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@@H]2CC[C@@H](O)C2)C1=O |r|
BDBM50374189 CC(C)[C@@H]1N(C)c2ccc3c(C)nn4cc(C[C@@H](CO)NC1=O)c2c34
BDBM50374190 CC(C)[C@@H]1N(C)c2ccc3cnn4cc(C[C@@H](CO)NC1=O)c2c34
BDBM50374191 CC(C)[C@@H]1N(C)c2ccc3c(nn4cc(C[C@@H](CO)NC1=O)c2c34)C(F)(F)F
BDBM50376226 Cc1ccc(cc1Nc1ncnc2n(ncc12)-c1ccccc1)C(=O)Nc1ccon1
BDBM50366386 O[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@@H](C1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(O)=O)c(O)c1
BDBM50377808 CN1CCN(Cc2cccc(c2)-c2cc3c(Nc4ccc5[nH]ccc5c4)c(cnc3s2)C#N)CC1
BDBM50377809 CN(C)Cc1ccc(cc1)-c1cc2c(Nc3ccc4[nH]ccc4c3)c(cnc2s1)C#N
BDBM50377810 CN1CCN(Cc2ccc(cc2)-c2cc3c(Nc4ccc5[nH]ccc5c4)c(cnc3s2)C#N)CC1
BDBM50377811 CCc1c(Nc2c(cnc3sc(cc23)-c2ccccc2)C#N)ccc2[nH]ccc12
BDBM50377812 Cc1c(Nc2c(cnc3sc(cc23)-c2ccccc2)C#N)ccc2[nH]ccc12
BDBM50377822 N#Cc1cnc2sc(cc2c1Nc1cccc2[nH]ccc12)-c1ccccc1
BDBM50377823 CN(C)Cc1cccc(c1)-c1cc2c(Nc3ccc4[nH]ccc4c3)c(cnc2s1)C#N
BDBM50377824 N#Cc1cnc2sc(cc2c1Nc1ccc2[nH]ccc2c1)-c1ccc(CN2CCOCC2)cc1
BDBM50370501 CC(C)C(C\C=C1\C(=O)OC(CO)(COC(=O)C(C)(C)C)C1(C)C)C(C)C
BDBM50387328 CC(C)C[C@H]1CN(CCN1)c1ccc(-c2ccccc2)c(n1)C(=O)c1cccnc1N |r|
BDBM50387329 CC(C)C[C@H]1CN(CCN1)c1ccc(C2CC2)c(n1)C(=O)c1cccnc1N |r|
BDBM50387330 CC(C)C[C@H]1CN(CCN1)c1ccc(c(n1)C(=O)c1cccnc1N)C(F)(F)F |r|
BDBM50387331 Nc1ncccc1C(=O)c1cccc(n1)N1CCCNCC1
BDBM50387333 Nc1ncccc1C(=O)c1cccc(n1)N1CCNCC1
BDBM50387346 CC(C)C[C@H]1CN(CCN1)c1cccc(n1)C(=O)c1cccnc1N |r|
BDBM50387349 CC(C)C[C@H]1CN(CCN1)c1ccc(Cl)c(n1)C(=O)c1cccnc1N |r|
BDBM50387350 CC(C)C[C@H]1CN(CCN1)c1ccc(OC(F)F)c(n1)C(=O)c1cccnc1N |r|
BDBM50387351 CC(C)C[C@H]1CN(CCN1)c1ccc(OCC(F)(F)F)c(n1)C(=O)c1cccnc1N |r|
BDBM50387352 CCCc1ccc(nc1C(=O)c1cccnc1N)N1CCN[C@@H](CC(C)C)C1 |r|
BDBM50387353 CC(C)C[C@H]1CN(CCN1)c1ccc(Cc2ccccc2)c(n1)C(=O)c1cccnc1N |r|
BDBM50387354 CC(C)C[C@H]1CN(CCN1)c1cc(C)cc(n1)C(=O)c1cccnc1N |r|
BDBM50393214 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3c(C)cccc23)c2ccccc2n1 |t:11|
BDBM50393215 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2cn(C)c3ccccc23)c2ccccc2n1 |t:11|
BDBM50393216 CC(C)n1cc(C2=C(C(=O)NC2=O)c2nc(nc3ccccc23)N2CCN(C)CC2)c2ccccc12 |t:6|
BDBM50393217 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c(C)[nH]c3ccccc23)c2ccccc2n1 |t:11|
BDBM50393218 O=C1NC(=O)C(=C1c1c[nH]c2ccccc12)c1nc(nc2ccccc12)N1CCNCC1 |c:5|
BDBM50393219 Cn1cc(C2=C(C(=O)NC2=O)c2nc(nc3ccccc23)N2CCNCC2)c2ccccc12 |t:4|
BDBM50393220 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2cccc(C)c2n1 |t:11|
BDBM50393221 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3cccc(Cl)c23)c2ccccc2n1 |t:11|
BDBM50393222 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccc(Cl)cc23)c2ccccc2n1 |t:11|
BDBM50393223 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3cc(Cl)ccc23)c2ccccc2n1 |t:11|
BDBM50393224 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3c(Cl)cccc23)c2ccccc2n1 |t:11|
BDBM50393225 CN1CCN(CC1)c1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc2n1 |t:11|
BDBM50393226 CN1CCN(CC1)c1cc2ccccc2c(n1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 |t:20|
BDBM50393227 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2c(C)cccc2n1 |t:11|
BDBM50393228 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2cc(F)ccc2n1 |t:11|
BDBM50393229 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2cc(Cl)ccc2n1 |t:11|
BDBM50393230 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2cc(C)ccc2n1 |t:11|
BDBM50393231 CC(C)c1ccc2nc(nc(C3=C(C(=O)NC3=O)c3c[nH]c4ccccc34)c2c1)N1CCN(C)CC1 |t:11|
BDBM50393232 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2cc(ccc2n1)C(C)(C)C |t:11|
BDBM50393233 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccc(F)cc2n1 |t:11|
BDBM50393234 CN1CCN(CC1)c1nc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccc(Cl)cc2n1 |t:11|
BDBM50391386 CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cccc(O)c1 |r|
BDBM50391387 C[C@@H]1CC(C)(C)[C@@]23C[C@@H](C[C@@H](CCCCc4cccc(O)c4)O2)OC(=O)C[C@H](CO)OC(=O)C[C@@H]1O3 |r|
BDBM50391388 C[C@@H]1[C@@H](CCCCc2cccc(O)c2)O[C@]23C[C@@H]1OC(=O)C[C@H](CO)OC(=O)C[C@@H](CCC2(C)C)O3 |r|
BDBM50391891 NCCNc1nc(cc2ccncc12)-c1ccncc1
BDBM50391892 NCCNc1nc(cc2ccccc12)-c1ccncc1
BDBM50391893 NCCNc1nc(cc2ncccc12)-c1ccncc1
BDBM50391894 NCCNc1cc(cc2cnccc12)-c1ccncc1
BDBM50391895 NCCNc1nc(nc2cnccc12)-c1ccncc1
BDBM50391896 NCCOc1nc(cc2cnccc12)-c1ccncc1
BDBM50391897 C[C@H](N)CNc1nc(cc2cnccc12)-c1ccncc1 |r|
BDBM50391898 CC(C)(N)CNc1nc(cc2cnccc12)-c1ccncc1
BDBM50391899 NC(CNc1nc(cc2cnccc12)-c1ccncc1)Cc1ccccc1
BDBM50391900 CN(CCN)c1nc(cc2cnccc12)-c1ccncc1
BDBM50391901 CNCCNc1nc(cc2cnccc12)-c1ccncc1
BDBM50391902 C1CNCCN(C1)c1nc(cc2cnccc12)-c1ccncc1
BDBM50391903 NC1CCCN(C1)c1nc(cc2cnccc12)-c1ccncc1
BDBM50391904 NCCCNc1nc(cc2cnccc12)-c1ccncc1
BDBM50391905 OCCNc1nc(cc2cnccc12)-c1ccncc1
BDBM50391906 O=C1CN(CCN1)c1nc(cc2cnccc12)-c1ccncc1
BDBM50391907 CC(C)(N)CNc1nc(cc2cnccc12)-c1cccnc1
BDBM50391908 CC(C)(N)CNc1nc(cc2cnccc12)-c1ccnc(N)c1
BDBM50391909 CC(C)Nc1cc(ccn1)-c1cc2cnccc2c(NCC(C)(C)N)n1
BDBM50391910 CC(C)(N)CNc1nc(cc2cnccc12)-c1ccncc1F
BDBM50391911 CC(C)(N)CNc1nc(cc2cnccc12)-c1ccncc1Cl
BDBM50391912 Cc1cnccc1-c1cc2cnccc2c(NCC(C)(C)N)n1
BDBM31093 OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
BDBM50401152 CC(C)(C)NS(=O)(=O)c1cncc(c1)-c1ccn2nc(N)nc2c1
BDBM3158 OC(=O)c1cccc(O)c1C(=O)c1c(O)cc(cc1O)C(=O)O[C@H]1C2CC[N@@](CC2)CC1NC(=O)c1ccc(O)cc1 |wU:23.24,wD:27.28,(10.28,-8.36,;9.72,-9.8,;10.68,-11,;8.2,-10.03,;7.63,-11.46,;6.11,-11.69,;5.15,-10.49,;5.71,-9.05,;4.23,-8.64,;7.24,-8.82,;7.8,-7.39,;9.32,-7.16,;6.84,-6.18,;5.32,-6.41,;4.75,-7.85,;4.36,-5.21,;4.92,-3.78,;6.44,-3.55,;7.4,-4.75,;8.92,-4.52,;3.96,-2.57,;2.44,-2.8,;4.52,-1.14,;3.56,.06,;2.06,-.28,;.86,.68,;.86,2.22,;2.06,3.18,;2.35,2.03,;2.35,.88,;3.56,2.84,;4.23,1.45,;5.77,1.45,;6.54,2.79,;5.77,4.12,;8.08,2.79,;8.85,4.12,;10.39,4.12,;11.16,2.79,;12.7,2.79,;10.39,1.45,;8.85,1.45,)|
BDBM50402020 CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(cc3)-c3ccncc3)n2)c(=O)c1=O
BDBM50427362 C1CN(CCN1)c1cccc(n1)-c1n[nH]c2ncccc12
BDBM50427363 CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1Cl |r|
BDBM50427364 CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1F |r|
BDBM50427365 CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1CO |r|
BDBM50427366 CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1C#N |r|
BDBM50427367 CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1nc(-c2n[nH]c3ncccc23)c(F)cc1O |r|
BDBM50427368 CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1ccc(c(n1)-c1n[nH]c2ncccc12)C(F)(F)F |r|
BDBM50427369 CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1ccc(Cl)c(n1)-c1n[nH]c2ncccc12 |r|
BDBM50427370 CC(C)[C@@](C)(O)[C@@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|
BDBM50427371 Fc1ccc(nc1-c1n[nH]c2ncccc12)N1CCNCC1
BDBM50427372 COC(C)(C(C)C)C1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12
BDBM50427373 CC(C)[C@@](C)(O)[C@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|
BDBM50427374 CC(C)[C@](C)(O)[C@@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|
BDBM50427375 CC(C)[C@](C)(O)[C@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|
BDBM50427376 COC[C@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|
BDBM50427377 CC(C)C[C@H]1CN(C[C@H](C)N1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|
BDBM50427378 CC(C)C[C@H]1CN(C[C@@H](C)N1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|
BDBM50427379 CC(C)C[C@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|
BDBM50427380 CC(C)C[C@@H]1CN(CCN1)c1ccc(F)c(n1)-c1n[nH]c2ncccc12 |r|
BDBM50427381 C1CN(C[C@H](N1)c1ccccc1)c1cccc(n1)-c1n[nH]c2ncccc12 |r|
BDBM50427382 CC(C)C[C@H]1CN(CCN1)c1cccc(n1)-c1n[nH]c2ncccc12 |r|
BDBM50427383 CC(C)C[C@@H]1CN(CCN1)c1cccc(n1)-c1n[nH]c2ncccc12 |r|
BDBM50427384 CC(C)[C@H]1CN(CCN1)c1cccc(n1)-c1n[nH]c2ncccc12 |r|
BDBM50427385 CC[C@@H]1CN(CCN1)c1cccc(n1)-c1n[nH]c2ncccc12 |r|
BDBM50427386 C[C@@H]1CN(CCN1)c1cccc(n1)-c1n[nH]c2ncccc12 |r|
BDBM50417844 Nc1nccc2c(cccc12)S(=O)(=O)N1CCCNCC1
BDBM50417843 O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12 |r|
BDBM50429867 Cc1c(F)c(ccc1C(=O)N1CCOc2ccc(cc2C1)-c1ccc(N)nc1)S(C)(=O)=O
BDBM50011798 CC(C)C(CC(=O)OCC1(CO)C\C(=C/c2cccc(c2)C(O)=O)C(=O)O1)C(C)C
BDBM50011799 CC(C)C(CC(=O)OCC1(CO)C\C(=C/c2ccc(cc2)C(O)=O)C(=O)O1)C(C)C
BDBM50011800 CC(C)C(CC(=O)OCC1(CO)C\C(=C\c2ccc(cc2)C(O)=O)C(=O)O1)C(C)C
BDBM50011803 CC(C)CC(CC(C)C)CC(=O)OCC1(CO)C\C(=C/c2cccc(c2)C(O)=O)C(=O)O1
BDBM50011805 CC(C)CC(CC(C)C)CC(=O)OCC1(CO)C\C(=C/c2ccccc2C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O1
BDBM50011807 CC(C)CC(CC(C)C)CC(=O)OCC1(CO)C\C(=C/c2ccc(cc2)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O1
BDBM50011801 CC(C)(C)C(=O)OCC1(CO)C\C(=C/c2cccc(c2)C(O)=O)C(=O)O1
BDBM50011802 CC(C)(C)C(=O)OCC1(CO)C\C(=C/c2ccc(cc2)C(O)=O)C(=O)O1
BDBM50011804 CC(C)CC(CC(C)C)CC(=O)OCC1(CO)C\C(=C/c2ccc(cc2)C(O)=O)C(=O)O1
BDBM50011806 CC(C)CC(CC(C)C)CC(=O)OCC1(CO)C\C(=C/c2cccc(c2)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O1
BDBM50011808 CC(C)CC(C\C=C1/CC(CO)(COC(=O)C(C)(CO)CO)OC1=O)CC(C)C
BDBM50049437 C[C@H]1N2C(COc3cc(c(NC4CNC4)cc23)C(F)(F)F)=NNC1=O |r,c:23|
BDBM50049441 C[C@H]1N2C(COc3cc(C)c(NC4CNC4)cc23)=NNC1=O |r,c:20|
BDBM60665 COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
BDBM50026612 COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
BDBM50049439 C[C@H]1N2C(COc3cc(c(NC4CNC4)cc23)-c2ccccc2)=NNC1=O |r,c:26|
BDBM60589 Cn1cc(cn1)-c1ccc2nnc(Sc3ccc4ncccc4c3)n2n1
BDBM50135286 Cn1c2nc(Nc3ccc4[nH]ccc4c3)ncc2cc(c1=O)S(=O)(=O)c1ccc(F)cc1F
BDBM50166588 C[C@@H](N1c2cc(ccc2C(=O)NC1(C)C)-n1c2cccnc2[nH]c1=O)c1ccccc1 |r|
BDBM239072 C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)C[C@@H]4[C@@H](OC(=O)C5(C)CCCCC5)C(C)=C[C@@]14C3=O)C2(C)C |r,c:25,t:6|
BDBM239070 C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)C[C@]4(O)[C@@H](OC(=O)C5(C)CCCCC5)C(C)=C[C@@]14C3=O)C2(C)C |r,c:26,t:6|
BDBM50186730 CCCCCCCCO[C@H](CC(=O)OCCCCCCCC)[C@@H](C)O |r|
BDBM50186737 CCCCCCCCOC(=O)C[C@@H](OC(=O)CCCCCCC)[C@@H](C)O |r|
BDBM239071 C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@@H]4[C@@H](OC(=O)C5(C)CCCCC5)C(C)=CC14C3=O)C2(C)C |r,c:26,t:6|
BDBM50186731 CCCCCCCCC[C@@H](OC(=O)CCCCCCC)[C@@H](C)O |r|
BDBM239069 CC1=C[C@@]23CC[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)C1(C)CCCCC1)C3=O)C4(C)C |r,t:1,9|
BDBM31096 CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
BDBM50235285 COCCNCc1ccc2ccc(Cl)c(C3=C(C(=O)NC3=O)c3cn(C)c4ccccc34)c2c1 |t:15|
BDBM50235287 Cn1cc(C2=C(C(=O)NC2=O)c2c(Cl)ccc3ccc(CN4CCC4)cc23)c2ccccc12 |t:4|
BDBM50235276 CN(Cc1ccc2ccc(Cl)c(C3=C(C(=O)NC3=O)c3cn(C)c4ccccc34)c2c1)C(C)=O |t:12|
BDBM50235277 CN(Cc1ccc2ccc(Cl)c(C3=C(C(=O)NC3=O)c3cn(C)c4ccccc34)c2c1)C1CC1 |t:12|
BDBM50235289 Cc1ccc2ccc(CN)cc2c1C1=C(C(=O)NC1=O)c1cn(C)c2ccccc12 |t:15|
BDBM50235284 CN(C)Cc1ccc2c(C3=C(C(=O)NC3=O)c3cn(C)c4ccccc34)c(Cl)ccc2c1 |t:9|
BDBM50235278 Cn1cc(C2=C(C(=O)NC2=O)c2cccc3ccc(CN)cc23)c2ccccc12 |t:4|
BDBM50235288 CNCc1ccc2ccc(Cl)c(C3=C(C(=O)NC3=O)c3cn(C)c4ccccc34)c2c1 |t:12|
BDBM50235290 CN1CCN(Cc2ccc3ccc(Cl)c(C4=C(C(=O)NC4=O)c4cn(C)c5ccccc45)c3c2)CC1 |t:15|
BDBM50235280 Cc1ccc2ccc(CN)cc2c1C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 |t:15|
BDBM50235282 CN(C)Cc1ccc2ccc(Cl)c(C3=C(C(=O)NC3=O)c3cn(C)c4ccccc34)c2c1 |t:13|
BDBM50235283 CN(C)Cc1ccc2ccc(Cl)c(C3=C(C(=O)NC3=O)c3c[nH]c4ccccc34)c2c1 |t:13|
BDBM50235292 CN(C)Cc1ccc2c(C3=C(C(=O)NC3=O)c3c[nH]c4ccccc34)c(Cl)ccc2c1 |t:9|
BDBM50235291 NCc1ccc2cccc(C3=C(C(=O)NC3=O)c3c[nH]c4ccccc34)c2c1 |t:10|
BDBM50235286 CC(C)NCc1ccc2ccc(Cl)c(C3=C(C(=O)NC3=O)c3cn(C)c4ccccc34)c2c1 |t:14|
BDBM50235281 Cn1cc(C2=C(C(=O)NC2=O)c2c(Cl)ccc3ccc(CN)cc23)c2ccccc12 |t:4|
BDBM50235279 Cn1cc(C2=C(C(=O)NC2=O)c2cccc3cc(CN)ccc23)c2ccccc12 |t:4|
BDBM50280749 Cn1cc(\C=C2/CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2ccccc12
BDBM50470108 [H][C@@]12C[C@@]([H])(C)[C@]34C=C(C)[C@]([H])(OC(=O)C(\C)=C/C)[C@@]3(O)[C@]([H])(O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:27,t:7|
BDBM50469246 [H][C@@]12C[C@@]3([H])C[C@@](CNc4nc(NCc5ccccc5OC(F)(F)F)ncc4C#N)(C1)C[C@@]([H])(C2)[C@H]3NCCO |r,TLB:5:3:34:6.31.30,THB:2:1:35.3.5:31,2:3:31:1.34.30,36:35:34:6.31.30,36:35:31:1.34.30,36:35:5.6.31:1.34.2,5:6:34:35.3.2|
BDBM50478505 CCCCCCCCCCCCCCCC[C@]1(OC)OO[C@H](CC(=O)OC)C=C1 |r,c:27|
BDBM50495188 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5c(C)cccc5N)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:29,t:6|
BDBM50495189 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5ccccc5-c5ccccc5)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:34,t:6|
BDBM50495190 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5ccccc5OC)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:29,t:6|
BDBM50495191 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5ccccc5)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:27,t:6|
BDBM50495192 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5ccccc5NC)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:29,t:6|
BDBM50495193 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5c(OC)cccc5OC)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:31,t:6|
BDBM50495194 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5c(Cl)cccc5Cl)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:29,t:6|
BDBM50495195 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5c(C)cccc5NC(C)=O)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:32,t:6|
BDBM50495196 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5ccccc5Oc5ccccc5)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:35,t:6|
BDBM50495197 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5ccc6ccccc6c5)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:32,t:6|
BDBM50491400 [H][C@@]12CCC(C)(C)[C@]3(C[C@@]([H])(C[C@@H](CCCCc4ccc(I)c(O)c4)O3)OC(=O)C[C@H](CO)OC(=O)C1)O2 |r|
BDBM50491401 [H][C@@]12CCC(C)(C)[C@]3(C[C@@]([H])(C[C@@H](CCCCc4cc(O)ccc4Br)O3)OC(=O)C[C@H](CO)OC(=O)C1)O2 |r|
BDBM50491402 [H][C@@]12CCC(C)(C)[C@]3(C[C@@]([H])(C[C@@H](CCCCc4cc(O)c(Br)cc4Br)O3)OC(=O)C[C@H](CO)OC(=O)C1)O2 |r|
BDBM50491403 [H][C@@]12CCC(C)(C)[C@]3(C[C@@]([H])(C[C@@H](CCCCc4cccc(OC)c4)O3)OC(=O)C[C@H](CO)OC(=O)C1)O2 |r|
BDBM50491404 [H][C@@]12CCC(C)(C)[C@]3(C[C@@]([H])(C[C@@H](CCCCc4cc(O)ccc4I)O3)OC(=O)C[C@H](CO)OC(=O)C1)O2 |r|
BDBM50491405 [H][C@@]12CCC(C)(C)[C@]3(C[C@@]([H])(C[C@@H](CCCCc4cc(O)ccc4NC(C)=O)O3)OC(=O)C[C@H](CO)OC(=O)C1)O2 |r|
BDBM50495198 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OCc5ccccc5)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:26,t:6|
BDBM50495199 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5c(C)cccc5C)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:29,t:6|
BDBM50495200 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5ccccc5Br)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:28,t:6|
BDBM50495201 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5ccccc5Nc5ccccc5)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:35,t:6|
BDBM50495202 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5c(C)cccc5O)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:29,t:6|
BDBM50491406 [H][C@@]12CCC(C)(C)[C@]3(C[C@@]([H])(C[C@@H](CCCCc4c(Br)cc(Br)c(O)c4Br)O3)OC(=O)C[C@H](CO)OC(=O)C1)O2 |r|
BDBM50491407 [H][C@@]12CCC(C)(C)[C@]3(C[C@@]([H])(C[C@@H](CCCCc4ccc(NC(C)=O)c(O)c4)O3)OC(=O)C[C@H](CO)OC(=O)C1)O2 |r|
BDBM50493440 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:35,t:6|
BDBM50493441 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C5(C)CCCCC5)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:28,t:6|
BDBM50493442 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C(CC)CC)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:25,t:6|
BDBM50493443 [H][C@@]12[#6]-[#6@@H](-[#6])[C@]34[#6]=[#6](-[#6])-[#6@H](-[#8]-[#6](=O)-[#6](\[#6])=[#6](\[#6])-[#6])[C@@]3([#8])[#6@H](-[#8])-[#6](-[#6]-[#8])=[#6][C@]([H])([#6]4=O)[C@]1([H])C2([#6])[#6] |r,c:25,t:6|
BDBM50493444 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)CCCCCCCCC)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:29,t:6|
BDBM50493445 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C(=N/OC)\c5ccccc5)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:31,t:6|
BDBM50493446 [H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C(=C\C)\c5ccccc5)[C@@]3(O)[C@H](O)C(CO)=C[C@]([H])(C4=O)[C@]1([H])C2(C)C |r,c:30,t:6|
BDBM50493217 [H][C@]12C[C@]3(O[C@]([H])([C@@H](C)CCCc4cccc(O)c4)[C@H]1C)O[C@@](O)(CC(=O)O[C@]([H])(CC(=O)O2)[C@@H](C)O)[C@H](C)CC3(C)C |r|
BDBM50499634 OC(=O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1
BDBM50505541 [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|
BDBM50505542 [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|
BDBM50535771 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccccc3C(=O)OCC(C)(C)[C@]1(O)O2)=C\C(=O)OC |r|
BDBM50535772 CCCCCCCCc1ccc2OCCC(=O)O[C@@H](CO)C[C@@H]3C\C(=C/C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O3)C(C)(C)COC(=O)c2c1 |r|
BDBM50535773 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](COC(=O)NCc3ccccc3)OC(=O)CCOc3ccccc3C(=O)OCC(C)(C)[C@]1(O)O2)=C\C(=O)OC |r|
BDBM50535774 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(Br)cc3C(=O)OCC(C)(C)[C@]1(O)O2)=C\C(=O)OC |r|
BDBM50535775 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(cc3C(=O)OCC(C)(C)[C@]1(O)O2)-c1ccc(OC)cc1)=C\C(=O)OC |r|
BDBM50535776 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(cc3C(=O)OCC(C)(C)[C@]1(O)O2)-c1ccccc1OC)=C\C(=O)OC |r|
BDBM50535777 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(cc3C(=O)OCC(C)(C)[C@]1(O)O2)-c1c(OC)cccc1OC)=C\C(=O)OC |r|
BDBM50535778 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(cc3C(=O)OCC(C)(C)[C@]1(O)O2)-c1c(OC(C)C)cccc1OC(C)C)=C\C(=O)OC |r|
BDBM50535779 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(cc3C(=O)OCC(C)(C)[C@]1(O)O2)-c1cccc2[nH]ccc12)=C\C(=O)OC |r|
BDBM50535780 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(cc3C(=O)OCC(C)(C)[C@]1(O)O2)-c1ccc(cc1)C(=O)OC(C)C)=C\C(=O)OC |r|
BDBM50535781 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(cc3C(=O)OCC(C)(C)[C@]1(O)O2)-c1ccc(cc1)C(=O)N(CC)CC)=C\C(=O)OC |r|
BDBM50535782 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(cc3C(=O)OCC(C)(C)[C@]1(O)O2)-c1cccc(c1)S(=O)(=O)N(CC)CC)=C\C(=O)OC |r|
BDBM50535783 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](COC(C)=O)OC(=O)CCOc3ccccc3C(=O)OCC(C)(C)[C@]1(O)O2)=C\C(=O)OC |r|
BDBM50535784 [H][C@@]12C\C(=C/C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O1)C(C)(C)COC(=O)c1ccccc1OCCC(=O)O[C@@H](COC)C2 |r|
BDBM50535785 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(cc3C(=O)OCC(C)(C)[C@]1(O)O2)-c1ccccc1OC(C)C)=C\C(=O)OC |r|
BDBM50535786 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(cc3C(=O)OCC(C)(C)[C@]1(O)O2)-c1ccc(cc1)S(=O)(=O)N(CC)CC)=C\C(=O)OC |r|
BDBM50535787 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(cc3C(=O)OCC(C)(C)[C@]1(O)O2)-c1ccc2[nH]ccc2c1)=C\C(=O)OC |r|
BDBM50535788 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(cc3C(=O)OCC(C)(C)[C@]1(O)O2)-c1ccccc1)=C\C(=O)OC |r|
BDBM50535789 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(cc3C(=O)OCC(C)(C)[C@]1(O)O2)-c1ccc(OC(C)C)cc1)=C\C(=O)OC |r|
BDBM50525583 NCC1(COC1)c1cccc(c1)-c1ccnc2[nH]nc(c12)C(F)(F)F
BDBM50525584 CC(C)(C#N)c1cccc(n1)-c1ccnc2[nH]ccc12
BDBM50525586 NCC1(CCOCC1)c1cccc(c1)-c1ccnc2[nH]nc(c12)C(F)(F)F
BDBM50525588 CC(C)(C#N)c1cccc(n1)-c1ccnc2[nH]ncc12
BDBM50525596 Cc1cc(cc(c1)C1(CN)CCC1)-c1ccnc2[nH]nc(c12)C(F)(F)F
BDBM50525587 NCC1(CCC1)c1cccc(c1)-c1ccnc2[nH]nc(c12)C(F)(F)F
BDBM50525597 Cc1cc(cc(c1)C1(CN)COC1)-c1ccnc2[nH]nc(c12)C(F)(F)F
BDBM50525598 CC(C)(C#N)c1cccc(c1)-c1ccnc2[nH]ncc12
BDBM50535790 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(cc3C(=O)OCC(C)(C)[C@]1(O)O2)-c1ccc(cc1)C(=O)OC)=C\C(=O)OC |r|
BDBM50535791 CCCCCCCC(=O)O[C@H]1\C(C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(cc3C(=O)OCC(C)(C)[C@]1(O)O2)-c1c(C)noc1C)=C\C(=O)OC |r|
BDBM50519662 CN(C)c1ccc(cc1)C(=O)Nc1cccc(NC(=O)COc2ccc3c(c2)occc3=O)c1
BDBM50537742 C[C@@H]1C[C@H]1C(=O)N1CCN(C[C@H]1C)c1cnc(C#N)c(n1)-c1cnn(C)c1 |r|
BDBM482158 COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
BDBM511480 CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)COC(=O)CCC(=O)OCc1ccc(cc1)[C@@H](CN)C(=O)Nc1ccc2cnccc2c1 |r,c:15,t:11|
BDBM511481 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CCC(=O)OCc1ccc(cc1)[C@@H](CN)C(=O)Nc1ccc2cnccc2c1 |r,c:11,t:7|
BDBM511482 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C[C@H](N)C(=O)OCc1ccc(cc1)[C@@H](CN)C(=O)Nc1ccc2cnccc2c1 |r,c:11,t:7|
BDBM511483 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccc(cc1)C(=O)OCc1ccc(cc1)[C@@H](CN)C(=O)Nc1ccc2cnccc2c1 |r,c:11,t:7|
BDBM511484 CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)COC(=O)CCC(=O)OCc1ccc(cc1)[C@@H](CN)C(=O)Nc1ccc2cnccc2c1 |r,c:14,t:10|
BDBM511485 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C1CC1C(=O)OCc1ccc(cc1)[C@@H](CN)C(=O)Nc1ccc2cnccc2c1 |r,c:11,t:7|
BDBM511486 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)C1CC1C(=O)OCc1ccc(cc1)[C@@H](CN)C(=O)Nc1ccc2cnccc2c1 |r,c:13,t:9|
BDBM50547703 [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4C(=O)NC(=O)c4c4c5ccccc5n2c4c13 |r|
BDBM50554604 [H][C@@]12CCC(C)(C)[C@]3(C[C@]([H])(OC(=O)C[C@H](CO)OC(=O)C1)[C@H](C)[C@@H](CCCCc1cccc4cc(O)ccc14)O3)O2 |r|
BDBM50554605 [H][C@@]12CCC(C)(C)[C@]3(C[C@]([H])(OC(=O)C[C@H](CO)OC(=O)C1)[C@H](C)[C@@H](CCCCc1cccc4cc(OCc5ccccc5)ccc14)O3)O2 |r|
BDBM50573028 CC1(C)C[C@@H](CC(C)(C)[C@H]1O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:9.10,wD:4.11,(27,-8.26,;26.47,-6.82,;27.99,-6.54,;25.14,-7.59,;23.81,-6.82,;23.8,-5.28,;25.14,-4.51,;26.13,-3.33,;24.15,-3.33,;26.47,-5.28,;27.81,-4.51,;22.47,-7.59,;22.47,-9.13,;21.14,-9.9,;21.14,-11.44,;19.81,-12.21,;19.81,-13.75,;18.47,-14.51,;18.47,-16.05,;17.14,-16.82,;15.81,-16.05,;15.81,-14.51,;17.14,-13.74,;17.13,-12.2,;15.64,-11.8,;16.74,-10.71,;18.47,-11.43,;22.47,-12.21,;23.81,-11.44,;23.81,-9.9,;25.14,-9.13,;26.47,-8.36,)|
BDBM50573029 CC1(C)C[C@@H](CC[C@@H]1O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|
BDBM50573030 CC1(C)C[C@@H](CC[C@H]1O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|
BDBM50573031 CC1(C)C[C@H](CC[C@H]1O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|
BDBM50573032 CC1(C)C[C@H](CC[C@@H]1O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|
BDBM50573036 CC1(C)[C@H](O)C[C@@H]1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|
BDBM50573037 CC1(C)[C@@H](O)C[C@@H]1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|
BDBM50573038 CC1(C)[C@@H](C[C@@H]1C(N)=O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|
BDBM50573039 CC1(C)[C@@H](C[C@H]1C(N)=O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|
BDBM50573040 CC1(C)[C@H](C[C@H]1C(N)=O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|
BDBM50573041 CC1(C)[C@H](C[C@@H]1C(N)=O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|
BDBM50573042 CC(C)(F)c1ncncc1CNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1 |r|
BDBM50573043 CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCc2cncnc2OCC(F)F)ncc1C#N |r|
BDBM50573044 CC(F)(F)COc1ncncc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1 |r|
BDBM50572995 O[C@H]1C[C@H](C1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:1.0,3.5,(23.07,-4.85,;21.72,-5.59,;21.3,-7.07,;19.82,-6.64,;20.24,-5.16,;18.47,-7.39,;18.44,-8.93,;17.09,-9.67,;17.07,-11.21,;15.72,-11.96,;15.69,-13.5,;14.34,-14.24,;14.32,-15.78,;12.97,-16.53,;11.65,-15.74,;11.68,-14.2,;13.03,-13.45,;13.05,-11.91,;11.51,-11.91,;12.28,-10.58,;14.4,-11.17,;18.38,-12.01,;19.73,-11.26,;19.76,-9.72,;21.11,-8.98,;22.46,-8.23,)|
BDBM50572996 O[C@H]1C[C@@H](C1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:3.5,wD:1.0,(27.25,-5.16,;25.91,-5.91,;24.43,-5.48,;24,-6.96,;25.48,-7.39,;22.65,-7.71,;22.63,-9.25,;21.28,-9.99,;21.25,-11.53,;19.9,-12.28,;19.88,-13.82,;18.53,-14.56,;18.5,-16.1,;17.15,-16.85,;15.84,-16.06,;15.86,-14.52,;17.21,-13.77,;17.24,-12.23,;15.7,-12.23,;16.47,-10.89,;18.59,-11.49,;22.57,-12.33,;23.92,-11.58,;23.94,-10.04,;25.29,-9.3,;26.64,-8.55,)|
BDBM50572997 O[C@H]1C[C@@H](CNc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)C1 |r,wU:3.3,1.0,(11.85,-14.57,;11.82,-16.11,;12.89,-17.22,;11.78,-18.28,;11.75,-19.82,;10.4,-20.56,;10.37,-22.1,;9.02,-22.84,;8.99,-24.38,;7.64,-25.13,;7.62,-26.67,;6.27,-27.41,;6.24,-28.95,;4.89,-29.7,;3.58,-28.91,;3.61,-27.37,;4.95,-26.62,;4.98,-25.08,;3.44,-25.08,;4.21,-23.74,;6.33,-24.34,;10.31,-25.18,;11.66,-24.43,;11.68,-22.89,;13.03,-22.15,;14.38,-21.4,;10.71,-17.18,)|
BDBM50572998 O[C@H]1C[C@H](CNc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)C1 |r,wU:3.3,wD:1.0,(26.12,-14.05,;26.09,-15.59,;24.98,-16.65,;26.05,-17.75,;26.02,-19.29,;24.67,-20.04,;24.64,-21.58,;23.29,-22.32,;23.27,-23.86,;21.92,-24.61,;21.89,-26.15,;20.54,-26.89,;20.52,-28.43,;19.17,-29.18,;17.85,-28.39,;17.88,-26.85,;19.23,-26.1,;19.25,-24.56,;17.71,-24.56,;18.48,-23.22,;20.6,-23.81,;24.58,-24.66,;25.93,-23.91,;25.96,-22.37,;27.31,-21.63,;28.66,-20.88,;27.16,-16.7,)|
BDBM569239 Clc1cncc2ccc(NC(=O)[C@@H]3CC3c3ccc(cc3)S(=O)(=O)Nc3ccccn3)cc12 |r|
BDBM50572999 O[C@H]1CC[C@H](CC1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:4.7,1.0,(14.42,-16.78,;13.07,-17.52,;13.03,-19.06,;11.68,-19.8,;10.37,-19,;10.39,-17.46,;11.75,-16.72,;9.02,-19.74,;8.99,-21.28,;7.64,-22.02,;7.62,-23.56,;6.27,-24.31,;6.24,-25.85,;4.89,-26.6,;4.87,-28.14,;3.52,-28.89,;2.2,-28.09,;2.23,-26.56,;3.58,-25.81,;3.6,-24.26,;2.06,-24.26,;2.83,-22.93,;4.95,-23.52,;8.93,-24.36,;10.28,-23.61,;10.31,-22.07,;11.66,-21.33,;13.01,-20.58,)|
BDBM50573000 O[C@H]1CC[C@H](CC1)Nc1cc(NCc2ccccc2C(F)(F)F)ncc1C#N |r,wU:4.7,1.0,(26.79,-16.42,;25.44,-17.16,;25.4,-18.7,;24.05,-19.44,;22.74,-18.64,;22.76,-17.1,;24.12,-16.36,;21.39,-19.39,;21.36,-20.93,;20.01,-21.67,;19.99,-23.21,;18.64,-23.96,;18.61,-25.5,;17.26,-26.24,;17.24,-27.78,;15.89,-28.53,;14.57,-27.74,;14.6,-26.2,;15.95,-25.45,;15.97,-23.91,;14.43,-23.91,;15.2,-22.57,;17.32,-23.16,;21.3,-24.01,;22.65,-23.26,;22.68,-21.72,;24.03,-20.98,;25.38,-20.23,)|
BDBM50573001 O[C@H]1CC[C@@H](CC1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:4.7,wD:1.0,(38.3,-17.89,;36.95,-18.63,;35.63,-17.83,;34.28,-18.57,;34.26,-20.11,;35.57,-20.91,;36.92,-20.17,;32.91,-20.86,;32.88,-22.4,;31.53,-23.14,;31.5,-24.68,;30.16,-25.43,;30.13,-26.97,;28.78,-27.71,;28.75,-29.25,;27.41,-30,;26.09,-29.21,;26.12,-27.67,;27.47,-26.92,;27.49,-25.37,;25.95,-25.37,;26.72,-24.04,;28.84,-24.63,;32.82,-25.48,;34.17,-24.73,;34.19,-23.19,;35.54,-22.44,;36.89,-21.69,)|
BDBM50573002 O[C@H]1CC[C@@H](CC1)Nc1cc(NCc2ccccc2C(F)(F)F)ncc1C#N |r,wU:4.7,wD:1.0,(50.67,-17.53,;49.32,-18.27,;48,-17.47,;46.65,-18.21,;46.63,-19.75,;47.94,-20.55,;49.28,-19.81,;45.28,-20.5,;45.25,-22.04,;43.9,-22.78,;43.87,-24.32,;42.52,-25.07,;42.5,-26.61,;41.15,-27.35,;41.12,-28.89,;39.77,-29.64,;38.46,-28.85,;38.48,-27.31,;39.83,-26.56,;39.86,-25.02,;38.32,-25.02,;39.09,-23.68,;41.21,-24.27,;45.19,-25.12,;46.54,-24.37,;46.56,-22.83,;47.91,-22.09,;49.26,-21.34,)|
BDBM50573003 CO[C@@H]1CC[C@@H](CC1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:5.8,2.1,(17.18,-33.49,;15.86,-32.69,;14.51,-33.43,;13.19,-32.63,;11.84,-33.37,;11.82,-34.91,;13.13,-35.71,;14.47,-34.97,;10.47,-35.66,;10.44,-37.2,;9.09,-37.94,;9.06,-39.48,;7.71,-40.23,;7.69,-41.77,;6.34,-42.51,;6.31,-44.05,;4.96,-44.8,;3.65,-44.01,;3.67,-42.47,;5.02,-41.72,;5.05,-40.18,;3.51,-40.18,;4.28,-38.84,;6.4,-39.43,;10.38,-40.28,;11.73,-39.53,;11.75,-37.99,;13.1,-37.25,;14.45,-36.5,)|
BDBM50573004 CO[C@H]1CC[C@@H](CC1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:5.8,wD:2.1,(30.76,-33.78,;29.45,-32.98,;28.1,-33.72,;26.78,-32.92,;25.42,-33.66,;25.4,-35.2,;26.71,-36,;28.06,-35.26,;24.05,-35.94,;24.02,-37.48,;22.67,-38.22,;22.65,-39.76,;21.3,-40.51,;21.27,-42.05,;19.92,-42.79,;19.9,-44.33,;18.55,-45.08,;17.23,-44.29,;17.26,-42.75,;18.61,-42,;18.63,-40.46,;17.09,-40.46,;17.86,-39.13,;19.98,-39.72,;23.96,-40.56,;25.31,-39.81,;25.34,-38.27,;26.69,-37.53,;28.04,-36.78,)|
BDBM50573005 O[C@H]1CC[C@@H](CNc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1 |r,wU:4.4,1.0,(13.85,-31.03,;13.83,-32.57,;15.15,-33.36,;15.12,-34.9,;13.77,-35.64,;13.74,-37.18,;12.39,-37.93,;12.36,-39.47,;11.01,-40.21,;10.99,-41.75,;9.64,-42.5,;9.61,-44.04,;8.26,-44.78,;8.24,-46.32,;6.89,-47.07,;5.57,-46.28,;5.6,-44.74,;6.95,-43.99,;6.97,-42.44,;5.43,-42.44,;6.2,-41.11,;8.32,-41.7,;12.3,-42.55,;13.65,-41.8,;13.68,-40.26,;15.03,-39.51,;16.37,-38.76,;12.45,-34.85,;12.47,-33.32,)|
BDBM50573006 O[C@H]1CC[C@H](CNc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1 |r,wU:4.4,wD:1.0,(27.54,-32.2,;27.51,-33.74,;26.16,-34.49,;26.13,-36.03,;27.45,-36.82,;27.42,-38.36,;26.07,-39.1,;26.04,-40.64,;24.7,-41.38,;24.67,-42.92,;23.32,-43.67,;23.29,-45.21,;21.95,-45.95,;21.92,-47.49,;20.57,-48.24,;19.25,-47.45,;19.28,-45.91,;20.63,-45.16,;20.65,-43.62,;19.11,-43.62,;19.88,-42.28,;22,-42.88,;25.98,-43.72,;27.33,-42.97,;27.36,-41.43,;28.71,-40.69,;30.06,-39.94,;28.8,-36.08,;28.83,-34.54,)|
BDBM50573007 CO[C@@H]1CC[C@H](CNc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1 |r,wU:5.5,2.1,(41.6,-31.51,;40.25,-32.25,;40.23,-33.79,;38.87,-34.54,;38.85,-36.08,;40.17,-36.87,;40.14,-38.41,;38.79,-39.15,;38.76,-40.69,;37.41,-41.43,;37.38,-42.97,;36.04,-43.72,;36.01,-45.26,;34.66,-46,;34.63,-47.54,;33.29,-48.29,;31.97,-47.5,;32,-45.96,;33.35,-45.21,;33.37,-43.67,;31.83,-43.67,;32.6,-42.33,;34.72,-42.93,;38.7,-43.77,;40.05,-43.02,;40.08,-41.48,;41.42,-40.74,;42.77,-39.99,;41.52,-36.13,;41.55,-34.59,)|
BDBM50573008 CO[C@H]1CC[C@H](CNc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC1 |r,wU:5.5,wD:2.1,(52.38,-31.59,;53.7,-32.38,;53.67,-33.92,;52.32,-34.68,;52.3,-36.21,;53.62,-37,;53.59,-38.54,;52.24,-39.28,;52.21,-40.82,;50.86,-41.56,;50.83,-43.1,;49.48,-43.85,;49.46,-45.39,;48.11,-46.14,;48.08,-47.68,;46.73,-48.42,;45.42,-47.63,;45.45,-46.09,;46.79,-45.35,;46.82,-43.8,;45.28,-43.8,;46.05,-42.47,;48.17,-43.06,;52.15,-43.9,;53.5,-43.15,;53.52,-41.61,;54.87,-40.87,;56.22,-40.12,;54.96,-36.26,;54.99,-34.72,)|
BDBM50573009 FC(F)(F)c1ccncc1CNc1cc(NC2CCOCC2)c(cn1)C#N
BDBM50573010 FC(F)(F)c1ccncc1CNc1cc(NCC2CCOCC2)c(cn1)C#N
BDBM50573011 FC(F)(F)c1ccncc1CNc1cc(NCCC2CCOCC2)c(cn1)C#N
BDBM50573015 NC(=O)[C@@H]1CC[C@@H](CC1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:6.9,3.2,(38.42,-10.66,;37.11,-9.86,;37.14,-8.32,;35.76,-10.6,;34.44,-9.8,;33.08,-10.54,;33.06,-12.08,;34.37,-12.87,;35.72,-12.14,;31.71,-12.82,;31.68,-14.36,;30.33,-15.1,;30.31,-16.64,;28.96,-17.39,;28.93,-18.93,;27.58,-19.67,;27.56,-21.21,;26.21,-21.96,;24.89,-21.17,;24.92,-19.63,;26.27,-18.88,;26.29,-17.34,;24.75,-17.34,;25.52,-16,;27.64,-16.6,;31.62,-17.44,;32.97,-16.69,;33,-15.15,;34.35,-14.41,;35.69,-13.66,)|
BDBM50573016 CNC(=O)[C@@H]1CC[C@@H](CC1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:7.10,4.3,(50.96,-14.24,;51,-12.7,;49.68,-11.9,;49.72,-10.36,;48.33,-12.64,;47.01,-11.84,;45.66,-12.58,;45.64,-14.12,;46.95,-14.92,;48.3,-14.18,;44.29,-14.87,;44.26,-16.41,;42.91,-17.15,;42.88,-18.69,;41.54,-19.44,;41.51,-20.98,;40.16,-21.72,;40.13,-23.26,;38.79,-24.01,;37.47,-23.22,;37.5,-21.68,;38.84,-20.93,;38.87,-19.38,;37.33,-19.38,;38.1,-18.05,;40.22,-18.64,;44.2,-19.49,;45.55,-18.74,;45.57,-17.2,;46.92,-16.45,;48.27,-15.71,)|
BDBM50573017 CN(C)C(=O)[C@@H]1CC[C@@H](CC1)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wU:8.11,5.4,(50.96,-14.24,;51,-12.7,;52.35,-11.96,;49.68,-11.9,;49.72,-10.36,;48.33,-12.64,;47.01,-11.84,;45.66,-12.58,;45.64,-14.12,;46.95,-14.92,;48.3,-14.18,;44.29,-14.87,;44.26,-16.41,;42.91,-17.15,;42.88,-18.69,;41.54,-19.44,;41.51,-20.98,;40.16,-21.72,;40.13,-23.26,;38.79,-24.01,;37.47,-23.22,;37.5,-21.68,;38.84,-20.93,;38.87,-19.38,;37.33,-19.38,;38.1,-18.05,;40.22,-18.64,;44.2,-19.49,;45.55,-18.74,;45.57,-17.2,;46.92,-16.45,;48.27,-15.71,)|
BDBM50573018 FC(F)(F)c1ccncc1CNc1cc(N[C@H]2CC[C@H](CC2)c2nc[nH]n2)c(cn1)C#N |r,wU:16.16,19.23,(7.52,-15.82,;9.06,-15.82,;8.29,-14.48,;10.41,-15.07,;9.04,-17.36,;7.69,-18.11,;7.66,-19.65,;8.98,-20.44,;10.33,-19.69,;10.35,-18.15,;11.7,-17.41,;11.73,-15.87,;13.08,-15.12,;13.1,-13.58,;14.45,-12.84,;14.48,-11.3,;15.83,-10.55,;15.85,-9.01,;17.21,-8.27,;18.53,-9.07,;18.49,-10.61,;17.15,-11.35,;19.88,-8.33,;20.07,-6.81,;21.58,-6.52,;22.32,-7.88,;21.27,-9,;15.77,-13.63,;15.74,-15.17,;14.39,-15.92,;17.12,-12.89,;18.47,-12.14,)|
BDBM50573019 FC(F)(F)c1ccncc1CNc1cc(N[C@H]2CC[C@H](CC2)n2cncn2)c(cn1)C#N |r,wU:16.16,19.23,(7.35,-13.31,;8.89,-13.31,;8.12,-11.98,;10.24,-12.57,;8.87,-14.85,;7.52,-15.6,;7.49,-17.14,;8.81,-17.93,;10.16,-17.18,;10.18,-15.64,;11.53,-14.9,;11.56,-13.36,;12.91,-12.61,;12.93,-11.07,;14.28,-10.33,;14.31,-8.79,;15.66,-8.05,;15.68,-6.51,;17.04,-5.77,;18.35,-6.57,;18.32,-8.11,;16.97,-8.84,;19.71,-5.83,;21.09,-6.49,;22.15,-5.37,;21.41,-4.02,;19.9,-4.3,;15.6,-11.12,;15.57,-12.66,;14.22,-13.41,;16.95,-10.38,;18.29,-9.63,)|
BDBM50573020 O[C@H]1CC[C@H](CC1)Nc1cc(NCc2ccccc2)ncc1C#N |r,wU:1.0,4.7,(13.62,-1.24,;12.28,-2.01,;12.28,-3.55,;10.94,-4.31,;9.61,-3.55,;9.62,-2.01,;10.96,-1.23,;8.28,-4.31,;8.27,-5.85,;6.94,-6.62,;6.94,-8.16,;5.6,-8.92,;5.6,-10.46,;4.26,-11.23,;2.93,-10.46,;1.59,-11.22,;1.59,-12.76,;2.92,-13.54,;4.25,-12.77,;8.26,-8.93,;9.6,-8.17,;9.61,-6.63,;10.94,-5.85,;12.28,-5.09,)|
BDBM50573021 O[C@H]1CC[C@H](CC1)Nc1cc(NCc2cncnc2C(F)(F)F)ncc1C#N |r,wU:1.0,4.7,(27.41,-1.94,;26.06,-2.7,;26.06,-4.24,;24.73,-5,;23.39,-4.24,;23.4,-2.7,;24.74,-1.92,;22.04,-5.01,;22.03,-6.57,;20.7,-7.34,;20.69,-8.88,;19.36,-9.64,;18.03,-8.85,;16.69,-9.62,;16.68,-11.15,;15.33,-11.93,;14.01,-11.14,;14.02,-9.6,;15.36,-8.84,;15.38,-7.31,;16.88,-6.93,;15.8,-5.82,;14.05,-6.52,;22.02,-9.65,;23.36,-8.88,;23.37,-7.34,;24.7,-6.57,;26.04,-5.81,)|
BDBM50573022 CC(C)(F)c1ncncc1CNc1cc(N[C@@H]2CC[C@H](O)CC2)c(cn1)C#N |r,wU:19.20,16.16,(31.05,-5.62,;30.29,-6.95,;31.83,-6.94,;28.96,-6.17,;30.28,-8.49,;28.93,-9.25,;28.92,-10.79,;30.24,-11.57,;31.59,-10.8,;31.61,-9.27,;32.94,-8.5,;34.27,-9.29,;35.6,-8.53,;35.61,-6.99,;36.95,-6.22,;36.95,-4.66,;38.3,-3.89,;39.64,-4.65,;40.98,-3.89,;40.97,-2.35,;42.32,-1.59,;39.65,-1.57,;38.31,-2.35,;38.28,-6.99,;38.27,-8.53,;36.94,-9.3,;39.61,-6.22,;40.95,-5.46,)|
BDBM50573023 O[C@H]1CC[C@H](CC1)Nc1cc(NCc2cncnc2-c2ccccc2)ncc1C#N |r,wU:1.0,4.7,(14.81,-14.87,;13.47,-15.63,;13.47,-17.17,;12.13,-17.93,;10.8,-17.17,;10.81,-15.63,;12.14,-14.86,;9.45,-17.94,;9.44,-19.5,;8.1,-20.27,;8.1,-21.81,;6.76,-22.57,;5.44,-21.79,;4.1,-22.55,;4.08,-24.09,;2.74,-24.86,;1.41,-24.07,;1.43,-22.53,;2.77,-21.78,;2.78,-20.24,;4.13,-19.48,;4.14,-17.94,;2.82,-17.16,;1.47,-17.93,;1.46,-19.46,;9.43,-22.58,;10.77,-21.82,;10.78,-20.28,;12.11,-19.5,;13.45,-18.74,)|
BDBM50573024 COc1ncncc1CNc1cc(N[C@@H]2CC[C@H](O)CC2)c(cn1)C#N |r,wU:17.18,14.14,(15.03,-19.53,;16.36,-20.31,;16.34,-21.84,;15,-22.6,;14.99,-24.14,;16.31,-24.92,;17.66,-24.15,;17.67,-22.62,;19.01,-21.85,;20.34,-22.64,;21.67,-21.87,;21.68,-20.33,;23.01,-19.56,;23.02,-18.01,;24.37,-17.23,;25.71,-18,;27.04,-17.24,;27.04,-15.7,;28.39,-14.93,;25.72,-14.92,;24.38,-15.69,;24.35,-20.34,;24.34,-21.88,;23,-22.64,;25.68,-19.57,;27.02,-18.8,)|
BDBM50573025 CC(C)(C)Oc1ncncc1CNc1cc(N[C@@H]2CC[C@H](O)CC2)c(cn1)C#N |r,wU:20.21,17.17,(29.63,-18.06,;30.41,-19.4,;31.18,-18.05,;29.08,-20.16,;31.74,-20.18,;31.73,-21.71,;30.39,-22.47,;30.37,-24.01,;31.7,-24.8,;33.04,-24.03,;33.06,-22.49,;34.39,-21.73,;35.72,-22.51,;37.05,-21.75,;37.06,-20.21,;38.4,-19.44,;38.4,-17.88,;39.75,-17.11,;41.09,-17.87,;42.43,-17.11,;42.42,-15.57,;43.77,-14.81,;41.1,-14.79,;39.76,-15.57,;39.73,-20.21,;39.72,-21.75,;38.39,-22.52,;41.06,-19.44,;42.4,-18.68,)|
BDBM50573026 O[C@H]1CC[C@H](CC1)Nc1cc(NCc2cncnc2OCC(F)F)ncc1C#N |r,wU:1.0,4.7,(24.61,-26.42,;23.26,-27.18,;23.26,-28.72,;21.93,-29.48,;20.59,-28.71,;20.6,-27.17,;21.94,-26.4,;19.24,-29.49,;19.23,-31.04,;17.9,-31.82,;17.89,-33.36,;16.56,-34.12,;15.23,-33.33,;13.89,-34.1,;13.88,-35.63,;12.53,-36.4,;11.21,-35.62,;11.22,-34.08,;12.56,-33.32,;12.58,-31.79,;11.25,-31,;9.91,-31.77,;8.58,-30.99,;9.91,-33.31,;19.22,-34.13,;20.56,-33.36,;20.57,-31.82,;21.9,-31.05,;23.24,-30.29,)|
BDBM50573027 CC1(C)C[C@@H](CC(C)(C)[C@@H]1O)Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N |r,wD:9.10,4.11,(16.5,-7.5,;15.98,-6.06,;17.5,-5.78,;14.65,-6.83,;13.31,-6.06,;13.31,-4.52,;14.65,-3.75,;15.63,-2.56,;13.65,-2.57,;15.98,-4.52,;17.31,-3.74,;11.98,-6.83,;11.98,-8.37,;10.65,-9.14,;10.65,-10.68,;9.32,-11.45,;9.32,-12.99,;7.98,-13.75,;7.98,-15.29,;6.64,-16.06,;5.32,-15.29,;5.32,-13.75,;6.64,-12.98,;6.64,-11.44,;5.15,-11.04,;6.25,-9.95,;7.98,-10.67,;11.98,-11.45,;13.32,-10.68,;13.32,-9.14,;14.65,-8.37,;15.98,-7.6,)|
BDBM50573012 NC(=O)[C@@H]1C[C@@H](C1)Nc1cc(NCc2ccccc2C(F)(F)F)ncc1C#N |r,wU:5.7,3.2,(27.88,-5.48,;26.56,-4.69,;26.59,-3.15,;25.22,-5.43,;23.74,-5.01,;23.3,-6.48,;24.79,-6.91,;21.96,-7.23,;21.93,-8.77,;20.58,-9.51,;20.55,-11.05,;19.2,-11.8,;19.18,-13.34,;17.83,-14.08,;17.8,-15.62,;16.45,-16.37,;15.14,-15.58,;15.16,-14.04,;16.51,-13.29,;16.54,-11.75,;15,-11.75,;15.77,-10.41,;17.89,-11,;21.87,-11.85,;23.22,-11.1,;23.24,-9.56,;24.59,-8.82,;25.94,-8.07,)|
BDBM50573033 CC1(C)C[C@@H](CC[C@@H]1O)Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|
BDBM50573034 CC1(C)[C@@H](O)C[C@H]1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|
BDBM50573035 CC1(C)[C@H](O)C[C@H]1Nc1nc(NCc2cnccc2C(F)(F)F)ncc1C#N |r|
BDBM50573013 NC(=O)[C@H]1C[C@@H](C1)Nc1cc(NCc2ccccc2C(F)(F)F)ncc1C#N |r,wU:5.7,wD:3.2,(41.92,-6.07,;40.6,-5.28,;40.63,-3.74,;39.26,-6.02,;37.78,-5.6,;37.35,-7.07,;38.83,-7.5,;36,-7.82,;35.97,-9.36,;34.62,-10.1,;34.59,-11.64,;33.24,-12.39,;33.22,-13.93,;31.87,-14.67,;31.84,-16.21,;30.49,-16.96,;29.18,-16.17,;29.2,-14.63,;30.55,-13.88,;30.58,-12.34,;29.04,-12.34,;29.81,-11,;31.93,-11.59,;35.91,-12.44,;37.26,-11.69,;37.28,-10.15,;38.63,-9.41,;39.98,-8.66,)|
BDBM50573014 NC(=O)[C@@H]1CC[C@@H](CC1)Nc1cc(NCc2ccccc2C(F)(F)F)ncc1C#N |r,wU:6.9,3.2,(23.15,-9.78,;21.84,-8.98,;21.87,-7.44,;20.49,-9.72,;19.17,-8.92,;17.81,-9.66,;17.79,-11.2,;19.1,-12,;20.45,-11.26,;16.44,-11.94,;16.41,-13.48,;15.06,-14.22,;15.04,-15.76,;13.69,-16.51,;13.66,-18.05,;12.31,-18.79,;12.29,-20.33,;10.94,-21.08,;9.62,-20.29,;9.65,-18.75,;11,-18,;11.02,-16.46,;9.48,-16.46,;10.25,-15.13,;12.37,-15.72,;16.35,-16.56,;17.7,-15.81,;17.73,-14.27,;19.08,-13.53,;20.43,-12.78,)|
BDBM50606923 [H][C@@]12CCC(C)(C)[C@]([H])(C[C@@H](CCCCCCc3ccccc3)OC(=O)C[C@H](CO)OC(=O)C1)O2 |r|
BDBM50606922 [H][C@@]12C[C@@H](CCCCc3ccccc3)O[C@@](C1)(OCCC(=O)O[C@@H](CO)CC(=O)O2)C(C)C |r|
BDBM21 COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
CHEMBL5288713 CC(C)[C@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)[C@](C)(CCC=C(C)C)C=C |r,wD:22.25,3.2,15.15,(-1.66,4.38,;-.17,4.77,;.23,6.26,;.92,3.69,;.15,2.36,;-1.34,2.76,;.41,.83,;-1.04,.3,;-1.3,-1.22,;-.12,-2.2,;1.32,-1.67,;2.68,-2.43,;3.63,-1.54,;3.15,-.16,;4.32,.83,;4.59,2.34,;6.07,2.74,;7.16,1.65,;3.82,3.67,;2.37,4.2,;2.37,5.74,;1.59,-.16,;-.52,-3.69,;.97,-3.29,;-2.01,-4.08,;-3.1,-2.99,;-4.59,-3.39,;-5.67,-2.3,;-7.16,-2.7,;-5.28,-.82,;.57,-4.77,;.17,-6.26,)|
CHEMBL5172923 CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)[C@](C)(CCC=C(C)C)C=C |r,wU:3.2,wD:15.15,22.25,(-1.31,3.86,;.18,4.26,;.57,5.74,;1.26,3.17,;.49,1.84,;-.99,2.24,;.75,.32,;-.7,-.21,;-.95,-1.73,;.22,-2.71,;1.67,-2.18,;3.03,-2.9,;4.13,-1.84,;3.49,-.67,;4.67,.31,;4.93,1.83,;6.42,2.23,;6.82,3.71,;4.17,3.15,;2.72,3.69,;2.72,5.23,;1.94,-.67,;-.17,-4.2,;-.17,-5.74,;-1.66,-4.6,;-2.75,-3.51,;-4.24,-3.91,;-5.33,-2.82,;-6.82,-3.22,;-4.93,-1.33,;1.16,-4.97,;2.49,-4.2,)|
CHEMBL5284753 [#6]-[#6](-[#6])-[#6@H]-1-[#7](-[#6])-c2ccc(c3-[#7]-[#6](=O)[C@@]([#8])([#6]-[#6@@H](-[#6]-[#8])-[#7]-[#6]-1=O)c23)[C@]([#6])([#6]-[#6]\[#6]=[#6](/[#6])-[#6])[#6]=[#6] |r|
CHEMBL5267070 [#6]-[#6](-[#6])-[#6@H]-1-[#7]-c2ccc(c3-[#7]-[#6](=O)[C@@]([#8])([#6]-[#6@@H](-[#6]-[#8])-[#7]-[#6]-1=O)c23)[C@]([#6])([#6]-[#6]\[#6]=[#6](/[#6])-[#6])[#6]=[#6] |r|