SMILES for Hexokinase-2

52 SMILES Strings for Hexokinase-2

Compound Name

SMILES String

BDBM50505248

CC1(C)OC2=C(C(=O)C=C(C2=N1)c1ccccc1)c1ccccc1 |c:8,11,t:4|

BDBM50505249

COc1cc(-c2ccccc2)c(=O)c(C(C)=O)c(O)c1-c1ccccc1

BDBM49122

NC(CO)C(=O)NNCc1ccc(O)c(O)c1O

BDBM50505250

COC1=C(C(=O)[C@@](O)(CC(C)=O)C(=C1)c1ccccc1)c1ccccc1 |r,c:12,t:2|

BDBM50512386

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CCC(=O)N[C@@]2(C)COC(=O)[C@H](N)CC(C)C |r,t:9|

BDBM50512387

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CC[C@@H](OC(=O)[C@H](N)CC(C)C)[C@@]2(C)NC=O |r,t:9|

BDBM50512388

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CCC(=O)N[C@@]2(C)CO |r,t:9|

BDBM50512389

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CCC(=O)N[C@@]2(C)COC(=O)c1cccnc1 |r,t:9|

BDBM50512390

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CCC(=O)N[C@@]2(C)COC(=O)c1ccccc1[N+]([O-])=O |r,t:9|

BDBM50512391

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CCC(=O)N[C@@]2(C)COC(=O)c1ccc(cc1)[N+]([O-])=O |r,t:9|

BDBM50512392

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CCC(=O)N[C@@]2(C)COC(=O)[C@H](N)Cc1ccccc1 |r,t:9|

BDBM50512393

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)NC=O |r,t:9|

BDBM50512394

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CC[C@@H](OC(=O)c1cccnc1)[C@@]2(C)NC=O |r,t:9|

BDBM50512395

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CC[C@@H](OC(=O)c1ccccc1)[C@@]2(C)NC=O |r,t:9|

BDBM50512396

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CC[C@@H](OC(=O)c1ccc(cc1)[N+]([O-])=O)[C@@]2(C)NC=O |r,t:9|

BDBM50512397

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CC[C@@H](OC(=O)[C@@H](N)Cc1ccccc1)[C@@]2(C)NC=O |r,t:9|

BDBM50512398

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CC[C@@H](OC(=O)CCCC[C@@H]1CCSS1)[C@@]2(C)NC=O |r,t:9|

BDBM50512399

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CC[C@@H](OC(=O)CN)[C@@]2(C)NC=O |r,t:9|

BDBM50512400

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CC[C@@H](OC(=O)CNC)[C@@]2(C)NC=O |r,t:9|

BDBM50512401

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CCC(=O)N[C@@]2(C)COC(=O)c1ccccc1 |r,t:9|

BDBM50512402

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CCC(=O)N[C@@]2(C)COC(=O)[C@@H]1CCCN1 |r,t:9|

BDBM50512403

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CC[C@@H](OC(=O)c1ccccc1[N+]([O-])=O)[C@@]2(C)NC=O |r,t:9|

BDBM50512404

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CC[C@@H](OC(=O)[C@H]1CCCN1)[C@@]2(C)NC=O |r,t:9|

BDBM50512405

[H][C@]12CCC(=C)[C@@H](\C=C\C3=CCOC3=O)[C@]1(C)CCC(=O)N[C@@]2(C)COC(=O)CCCC[C@@H]1CCSS1 |r,t:9|

BDBM50084419

[H][C@]12CCC(=C)[C@@H](C\C=C3/[C@H](O)COC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO |r|

BDBM50367096

Nc1ncnc2n(cnc12)C1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O |r|

BDBM50103565

Cc1ccc(cc1)S(=O)(=O)NC[C@H]1O[C@@H](O)[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O |r|

BDBM50169013

OC[C@H]1OC(O)[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O |r|

BDBM50169014

OC[C@H]1OC(O)[C@H](NC(=O)c2ccc(cc2)-c2ccccc2)[C@@H](O)[C@@H]1O |r|

BDBM50169015

OC[C@H]1OC(O)[C@H](NC(=O)c2cccc(c2)-c2ccccc2)[C@@H](O)[C@@H]1O |r|

BDBM50169017

OC[C@H]1OC(O)[C@H](NC(=O)c2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)[C@@H](O)[C@@H]1O |r|

BDBM50169018

OC[C@H]1OC(O)[C@H](NC(=O)C=C2CCC(CC2)C(F)(F)F)[C@@H](O)[C@@H]1O |r,wU:21.22,2.1,wD:6.6,23.25,(1.07,3.7,;0,3.08,;,1.54,;1.33,.77,;1.33,-.77,;2.4,-1.39,;,-1.54,;-0,-3.08,;-1.34,-3.85,;-2.4,-3.23,;-1.34,-5.39,;-2.68,-6.16,;-4.01,-5.39,;-5.34,-6.16,;-5.34,-7.7,;-4.01,-8.47,;-2.68,-7.7,;-6.68,-8.47,;-7.75,-7.86,;-6.68,-9.7,;-7.74,-9.09,;-1.33,-.77,;-2.4,-1.39,;-1.33,.77,;-2.4,1.39,)|

BDBM50169019

OC[C@H]1OC(O)[C@H](NC(=O)c2cc(cc(c2)[N+]([O-])=O)[N+]([O-])=O)[C@@H](O)[C@@H]1O |r|

BDBM50169020

COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)\C=C\c1ccc(Cl)c(Cl)c1 |r|

BDBM50169022

OC[C@H]1OC[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O |r|

BDBM50169023

OC1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|

BDBM50169025

Cc1ccc(cc1)S(=O)(=O)NC[C@H]1OC(O)[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O |r|

BDBM50169026

OC1O[C@H](CNS(=O)(=O)c2ccccc2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|

BDBM50169028

OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|

BDBM50169031

OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|

BDBM50169032

OC1O[C@H](CNS(=O)(=O)c2cnccc2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|

BDBM50169033

OC1O[C@H](CNS(=O)(=O)c2ccc(cc2)C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|

BDBM50169034

OC1O[C@H](CNS(=O)(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|

BDBM50169036

COC(=O)c1cc(oc1C)S(=O)(=O)NC[C@H]1OC(O)[C@H](NC(=O)c2cccc(Br)c2)[C@@H](O)[C@@H]1O |r|

BDBM50169037

Cc1oc(cc1C(O)=O)S(=O)(=O)NC[C@H]1OC(O)[C@H](NC(=O)c2cccc(Br)c2)[C@@H](O)[C@@H]1O |r|

BDBM50169038

COc1cc(cc(c1)-c1ccc(cc1)C#N)C(=O)N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O |r|

BDBM50169039

OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(Cl)s1 |r|

BDBM50169040

OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1cccc(c1)[N+]([O-])=O |r|

BDBM50169041

OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1cccc(c1)-c1ccccc1 |r|

BDBM50169042

OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1cccc(c1)-c1ccc(Cl)cc1 |r|

BDBM50169043

OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 |r|

BDBM50169046

OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 |r|