135 SMILES Strings for Hexokinase-1

Compound Name
SMILES String
O=[#6]-1\[#6](-[#7]-c2ccccc-12)=[#6]-1/[#6](=O)-c2ccccc2-[#6]-1=O
OCCN1CCN(CC1)C1C(NS(=O)(=O)c2ccccc2)c2cccc3cccc1c23
COc1ccc(cc1OC)-c1nc2n(C)c(=O)n(C)c(=O)c2n1CC1CC(=NO1)c1ccccc1 |c:29|
COC(=O)Cn1c2ccc(F)cc2c2nc(C)sc12
CCn1c2ccccc2c2nc3cc(ccc3nc12)S(=O)(=O)N1CCOCC1
Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCc5ccccc5C4)c3c2c1
Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCCC4)c3c2c1
O=S(=O)(NC1C(N2CCNCC2)c2cccc3cccc1c23)c1ccccc1
Cc1cc(C)nc(c1)N=c1ssnc1Cl |w:8.8|
Cc1ccc(cc1)\N=C1/N(N=Cc2ccc(Cl)cc2)C(=N)N(C1=S)c1ccc(C)cc1
Nc1nc(cs1)-c1cccc(Br)c1
CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1nnnn1-c1ccc(OC)cc1
Cc1ccc(cc1)\N=c1\ssnc1Cl
Clc1cccc(NC2=NN=C(CS2)c2ccc3OCCOc3c2)c1 |c:9,t:7|
CCNC1=NN=C(CS1)c1ccc(C)cc1 |c:5,t:3|
COc1ccc(NC2=NN=C(CS2)c2ccc3OCCOc3c2)cc1 |c:9,t:7|
CC(C)(C)c1ccc(cc1)-c1csc(NNC2=NCCCCC2)n1 |t:17|
COc1cc(SC#N)ccc1N=Cc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O |w:11.11|
COC(=O)c1c(C)c(Cc2ccccc2)sc1NC(C)=O
Nn1cnnc1N=NCc1cc(Br)cc(Br)c1O |w:7.8|
Cc1[nH]n(-c2ccccc2)c(=O)c1CN=Nc1nncc(n1)-c1ccccc1 |w:14.15|
CCCCN(CCCC)C(=S)NN=Cc1c(C)[nH]n(-c2ccccc2)c1=O |w:12.11|
O=C(Nc1ccc(cc1)N1CCCC1)c1cccc(c1)-c1cc2ccccc2oc1=O
CC(NC(=O)c1sc2cc(ccc2c1Cl)[N+]([O-])=O)C(C)(C)C
Cn1cnnc1SC1C(NS(=O)(=O)c2ccccc2)c2cccc3cccc1c23
CC(=O)C(Sc1cccc2cccnc12)=NNc1ccc(Cl)cc1Cl |w:15.17|
Cc1onc(c1C(=O)NNC(=S)NC(=O)c1ccc(Br)cc1)-c1ccccc1
Cc1nc2c(s1)n(Cc1ccccc1)c1ccc(F)cc21
CC(C)(C)c1nnc(N=NCc2cc(Br)ccc2O)n(N)c1=O |w:8.7|
Oc1ccc(C=NNC(=S)Nc2cccnc2)c(O)c1 |w:6.6|
CCOC(=O)c1c(C)[nH]c(c1C)C1=NN=C(Nc2ccccc2)SC1 |t:13,15|
CCCOc1cc[c-](C=[NH+]NC(=S)Nc2ccccc2[N+]([O-])=O)c(=O)c1 |w:9.9|
COc1cc(OC)cc(c1)C(=O)NC(=S)NNC(=O)c1cnccn1
COc1ccc(cc1)-c1nc([nH]c1SCC(=O)Nc1nccs1)-c1ccc(SC)cc1
Oc1ccc(C=NNC(=O)CNC(=O)c2ccc3OCCOc3c2)c(O)c1 |w:6.6|
CCOC(=O)c1c(C)[nH]c(c1C)C1=NN=C(Nc2ccc(OCC)cc2)SC1 |t:13,15|
Fc1ccc(NC2=NN=C(CS2)c2cc(F)ccc2F)cc1 |c:8,t:6|
Cc1ccccc1NC1=NN=C(CS1)c1ccccc1F |c:11,t:9|
CCOC(=O)c1c(C)[nH]c(c1C)C1=NN=C(Nc2ccccc2OC)SC1 |t:13,15|
CCc1ccc(cc1)C1=NN=C(Nc2cccc(c2)S(=O)(=O)N(C)C)SC1 |t:9,11|
[O-][N+](=O)c1nc(Sc2cccc3cccnc23)n(CC=C)n1
CCOC(=O)Cn1c2ccc(F)cc2c2nc(C)sc12
COc1ccc(cc1)-c1cc([nH]n1)C(=O)NNC(=S)NC(=O)c1c(C)onc1-c1ccccc1
Clc1ccc(NC(=S)NNC(=O)c2ccccn2)cc1Cl
O=S(=O)([#7]-1-[#6]-[#6]-[#8]-[#6]-[#6]-1)c1ccc(-[#7]-[#6](=S)-[#7]\[#7]=[#6](/[#6]-c2ccccc2)-[#6]-c2ccccc2)cc1
Cc1nonc1C(=O)NN=Cc1ccc(O)cc1O |w:9.9|
Fc1ccc(cc1)C(=O)NC(=S)NNC(=O)c1cnccn1
Clc1nss\c1=N/c1ccc(Cl)cn1
CC[n+]1c(\C=C2/Sc3ccccc3N2C)ccc2cccc(C)c12
O=C(CSc1cccc2cccnc12)NN=Cc1cccnc1 |w:15.16|
CC(=O)[C-]1Sc2nn[c-](C)[n+]2[N+](C(C)=O)=C1c1cccc(c1)[N+]([O-])=O |c:15|
Oc1cc(nnc1C(=O)c1ccccc1)-c1ccccc1
CC(=O)N1C(=C(Sc2nnc(C)n12)C(C)=O)c1ccccc1 |c:4|
Cc1ccc(cc1C)N=Nc1ccc(O)c2ncccc12 |w:8.8|
S=C1Cc2ccccc2N1
Cn1c(c(C(=O)CC#N)c2ccccc12)-c1ccccc1
COCCn1c(C)cc(c1C)C1=NN=C(Nc2ccc(cc2)S(=O)(=O)N2CCOCC2)SC1 |t:12,14|
Cc1cc(c(C)n1CC1CCCO1)C1=NN=C(Nc2ccc(cc2)S(=O)(=O)N2CCOCC2)SC1 |t:15,17|
Cc1ccc(cc1)C1=NN=C(Nc2ccc(F)cc2)SC1 |t:8,10|
Fc1ccccc1NC1=NN=C(CS1)c1ccccc1 |c:11,t:9|
Cc1cc(c(C)n1C)C1=NN=C(Nc2ccc(cc2)S(=O)(=O)N2CCOCC2)SC1 |t:9,11|
COc1ccc(C2=NN=C(Nc3cc(ccc3C)S(=O)(=O)N(C)C)SC2)c(OC)c1 |t:6,8|
COc1ccccc1C1=NN=C(Nc2cccc(c2)S(=O)(=O)N(C)C)SC1 |t:9,11|
CC(=O)N1CCN(CC1)C1C(NS(=O)(=O)c2ccccc2)c2cccc3cccc1c23
CC1(C)C2(C)CCC1(OC2=O)C(=O)NN=Cc1ccc(O)cc1O |w:14.15,TLB:10:9:1:5.6|
Cn1c(NNC=C2C(=O)NC(=S)N(C3CCCCC3)C2=O)nc2n(C)c(=O)n(C)c(=O)c12 |w:5.4|
CC(=O)Nc1ccc(cc1)C1=NN=C(Nc2ccc(cc2)S(=O)(=O)N2CCOCC2)SC1 |t:11,13|
OC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 |c:8|
COc1ccc(\C=C\C(=O)NC(=S)NNC(=O)c2cnccn2)cc1
CCCCC(=O)NC(c1ccc(cc1)N(CC)CC)c1ccc2cccnc2c1O
O=NNc1nc2ccccc2n1Cc1ccccc1
Nc1nc(nc2ccccc12)N1CCN(CC1)c1ccccn1
Oc1c(Cl)c(N=Cc2cccnc2)c(O)c2ccccc12 |w:5.4|
CCc1c(C)c(C#N)c2nc3ccccc3n2c1NC
[O-]c1[nH]c(=S)[nH]c1[CH+]c1cc2OCOc2cc1[N+]([O-])=O
Fc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc3OCOc3c2)cc1
O=c1n([se]c2ccccc12)-c1ccccc1
C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(C1=O)c23)CCCN1C(=O)c2cccc3cccc(C1=O)c23
COc1cc(\N=c2\ssnc2Cl)c(OC)cc1Cl
CC1(C)N(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2)c2ccccc2NC1=O
CSc1nc(N)nc2n(CC(=O)N[C@H](C)c3cccc4ccccc34)cnc12
COc1cc(cc(OC)c1OC)\N=c1\ssnc1Cl
Cn1c(SSc2ccc(-c3cccnc3)n2C)ccc1-c1cccnc1
NC1=C(Cl)C(=O)c2ccc(cc2C1=O)S(N)(=O)=O |c:1|
CC(=NNC(=S)N1CCN(CC1)C1CCCCCC1)c1ccccn1 |w:2.2|
CC(=NNC(=S)SCc1ccccc1)c1ccccn1 |w:2.2|
CC(=NNC(=S)N1CC2CCC(CC2)C1)c1cccc(C)n1
CC(NNC(=S)N1CCN(CC1)c1ccccn1)c1nccc2ccccc12
CC(=NNC(=S)N1CC2CCC(CC2)C1)c1nccs1
CC1OC2(CC3N4C(=O)C5(CO)SSC4(CC3(O)C2OC(C)=O)C(=O)N5C)C(=O)C1(C)C |TLB:24:23:13.12:6.7,26:25:13.12:6.7|
COc1ccccc1NC(=S)NN=C(C)c1ccccn1 |w:12.12|
CC(=NNC(=S)Nc1cccc(Cl)c1)c1ccccn1 |w:2.2|
CC(=NNC(=S)Nc1cccc(C)c1)c1ccccn1 |w:2.2|
S=C(NCc1ccccn1)NN=Cc1ccccn1 |w:11.11|
CC(=NNC(=S)N1CCCCC1)c1cccc(C)n1 |w:2.2|
COC(=O)C1=C(SC2(S1)c1ssc(=O)c1SC(C(=O)OC)=C2C(=O)OC)C(=O)OC |c:22,t:4|
S=C(NN=C(c1ccccc1)c1ccccn1)N(Cc1ccccn1)Cc1ccccn1 |w:3.2|
CC(=NNC(=S)N1CC2CCC(CC2)C1)c1ccncn1
CC(N=Nc1nc2ccccc2o1)c1cc2ccccc2cn1 |w:3.3|
Cc1ccc2c(C)c3ccc4ccccc4c3c[n+]2c1
CC(=O)OC1C=CCc2c(O)c3c(OC(C)=O)cccc3c(O)c12 |c:5|
c1ccc(cc1)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O
Cc1ccccc1C(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O
CC(=O)Nc1ccccc1C(=O)NC1C(O)OC(CO)C(O)C1O
OCC1OC(O)C(NC(=O)c2ccccc2N(=O)=O)C(O)C1O
OCC1OC(O)C(NC(=O)c2cccc(c2)N(=O)=O)C(O)C1O
Nc1ccccc1C(=O)NC1C(O)OC(CO)C(O)C1O
Nc1cccc(c1)C(=O)NC1C(O)OC(CO)C(O)C1O
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
OC[C@H]1OC(O)[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O |r|
OC[C@H]1OC(O)[C@H](NC(=O)c2ccc(cc2)-c2ccccc2)[C@@H](O)[C@@H]1O |r|
OC[C@H]1OC(O)[C@H](NC(=O)c2cccc(c2)-c2ccccc2)[C@@H](O)[C@@H]1O |r|
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|
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,)|
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|
COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)\C=C\c1ccc(Cl)c(Cl)c1 |r|
OC[C@H]1OC[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O |r|
OC1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|
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|
OC1O[C@H](CNS(=O)(=O)c2ccccc2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|
OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|
OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|
OC1O[C@H](CNS(=O)(=O)c2cnccc2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|
OC1O[C@H](CNS(=O)(=O)c2ccc(cc2)C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|
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|
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|
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|
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|
OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(Cl)s1 |r|
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|
OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1cccc(c1)-c1ccccc1 |r|
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|
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|
OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 |r|