319 SMILES Strings for Hexokinase HKDC1 [W721R]

Compound Name
SMILES String
O=C(CSc1nnc([nH]1)-c1cccnc1)Nc1ccnc2ccccc12
COc1ncnc2c1oc1nc(C(C)C)c3COC(C)(C)Cc3c21
CCCc1nc2oc3c(NCCOCCO)ncnc3c2c2CC(C)(C)OCc12
CCCc1nc2oc3c(NCC4CCCO4)ncnc3c2c2CC(C)(C)OCc12
CC(C)c1nc2oc3c(NCC4CCCO4)ncnc3c2c2CC(C)(C)OCc12
CCn1cc(C(=O)NCc2ccc3OCOc3c2)c2cc(OC)c(OC)cc2c1=O
CCCCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccccc21
Cc1ccc(Nc2n(-c3ccccc3C)c(=O)c3ccc[nH]c23)cc1C |(3.57,4.68,;4.6,3.53,;4.12,2.07,;5.15,.92,;6.65,1.24,;7.68,.09,;7.2,-1.37,;8.1,-2.61,;9.64,-2.61,;10.41,-1.28,;11.95,-1.28,;12.72,-2.61,;11.95,-3.94,;10.41,-3.94,;9.64,-5.28,;7.2,-3.85,;7.68,-5.31,;5.75,-3.38,;4.41,-4.15,;3.08,-3.38,;3.08,-1.84,;4.41,-1.07,;5.75,-1.84,;7.13,2.7,;6.1,3.85,;6.58,5.31,)|
Cc1cc2cc(CCNC(=O)c3ccc(cc3)S(=O)(=O)N3CCOCC3)c(=O)[nH]c2cc1C
O=c1n2CCCc2nc2ccccc12
COc1ccc(cc1)S(=O)(=O)Nc1ccc(O)c2ccccc12
COC(=O)c1ccc(NC(=O)CSc2nnc([nH]2)-c2ccncc2)cc1
FC(F)c1cc(nc2c(cnn12)C(=O)NCCc1ccccc1)C1CC1
CCOC(=O)c1ccc(NC(=O)CSc2nnc([nH]2)-c2ccncc2)cc1
CCN(CC)c1ccc2c(c1)oc(=O)c1c(Cl)cc(=O)oc21
OC(=O)[C@H](N1Cc2ccccc2C1=O)c1ccccc1
COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3cc4ccccc4o3)cc12
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC
COc1ccc(cc1)N1C2=C(CC3=C1CCCC3=O)C(=O)CCC2 |c:10,13|
COC(=O)C[C@@]1(CN(C#N)N(c2ccc(Cl)cc2)C11c2ccccc2-c2ccccc12)C(=O)OC
ClC1=C(N2CCCCC2)C(=O)C(Cl)=C(c2cnc(s2)N2CCCCC2)C1=O |c:1,t:13|
O=C1c2ccccc2-c2onc3ccc(Oc4ccccc4)c1c23
COC(=O)[C@@H]1[C@@H](C(=O)OC)C2(N(N1C#N)c1ccc(Cl)cc1)c1ccccc1-c1ccccc21
COC(=O)C1CN(C#N)N(c2ccc(Cl)cc2)C11c2ccccc2-c2ccccc12
COc1ccc(Cn2c(O)c3[nH]cccc3c2=O)cc1
CCOC(=O)C1=C(Cc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O |c:5|
Cc1cc(C(F)F)n2ncc(C(=O)NCCc3ccc(Cl)cc3)c2n1
O=C(c1coc-2c1C(=O)C(=O)c1ccccc-21)c1ccccc1
CC1=NOC(=O)\C1=C/c1ccc(o1)-c1ccc(Cl)cc1Cl |t:1|
CCOC(=O)C1=C(Cc2ccc(F)cc2)C(=O)c2ccccc2C1=O |c:5|
CCOC(=O)C1=C(Cc2ccc(OC)cc2)C(=O)c2ccccc2C1=O |c:5|
[O-][N+](=O)c1ccc(Sc2nc3ccccc3o2)c(c1)[N+]([O-])=O
Cc1nc(c(Br)n1CC(=O)c1ccc2ccccc2c1)[N+]([O-])=O
COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O |w:14.15,t:12|
CCOC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc23)cc1 |t:10|
O=C1C(N2CCOCC2)=C(C(=O)c2ccccc12)n1nnc2ccccc12 |c:9|
Cc1oc-2c(c1C(=O)c1ccccc1)C(=O)C(=O)c1ccccc-21
CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc12 |t:20|
Cc1oc-2c(c1C(=O)c1ccc(C)cc1)C(=O)C(=O)c1ccccc-21
Cc1oc-2c(c1C(=O)c1ccc(Cl)cc1)C(=O)C(=O)c1ccccc-21
CCCc1nc2oc3c(OC)ncnc3c2c2CC(C)(C)OCc12
O=c1[nH]c2ccccc2n2c(nnc12)-c1ccccc1
Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4Cl)s3)nc2n1
Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4C)s3)nc2n1
NC(=O)C1CCN(CC1)C1=C(Cl)C(=O)c2ccccc2C1=O |c:10|
COc1cc(\C=C2/SC(=NC2=O)c2ccc(C)cc2)ccc1O |c:8|
CCOC(=O)c1c2CCCCc2sc1-n1c(C)cc(C=C2C(=O)NC(=S)NC2=O)c1C |(6.1,4.97,;7.13,3.83,;6.65,2.36,;7.68,1.22,;9.19,1.53,;7.2,-.25,;5.75,-.72,;4.41,.05,;3.08,-.72,;3.08,-2.26,;4.41,-3.03,;5.75,-2.26,;7.2,-2.73,;8.1,-1.49,;9.64,-1.49,;10.55,-.24,;10.07,1.22,;12.01,-.72,;12.01,-2.26,;13.26,-3.16,;14.67,-2.54,;15.91,-3.44,;15.75,-4.97,;17.32,-2.81,;17.48,-1.28,;18.89,-.66,;16.23,-.38,;14.83,-1,;13.58,-.1,;10.55,-2.73,;10.07,-4.2,)|
CCOC(=O)C1=C(C(=O)c2ccccc2C1=O)c1ccc(OC)cc1 |t:5|
Cc1ccc(C)c(c1)S(=O)(=O)Nc1cc(SCC(O)=O)c(O)c2ccccc12
Oc1ccc(CN=Nc2ncc(Br)cn2)c(O)c1 |w:6.5|
Brc1ccc(C=CC(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)Nc2nccs2)cc1 |w:5.4|
OCCN1CCN(CC1)C(=O)CSc1nnc(CCCN2C(=O)c3cccc4cccc(C2=O)c34)n1-c1ccccc1
Cc1ccc(C)c(c1)-n1c2ccc(cc2cc2c1nc(=O)[nH]c2=O)[N+]([O-])=O |(7.19,4.65,;8.52,3.88,;9.85,4.65,;11.19,3.88,;11.19,2.34,;12.52,1.57,;9.85,1.57,;8.52,2.34,;9.85,.03,;8.52,-.74,;7.14,.08,;5.75,-.71,;5.75,-2.32,;7.14,-3.11,;8.52,-2.28,;9.85,-3.05,;11.19,-2.28,;11.19,-.74,;12.56,.08,;13.96,-.71,;15.29,.06,;13.96,-2.32,;12.56,-3.11,;12.55,-4.65,;4.42,-3.09,;3.08,-2.33,;4.42,-4.63,)|
Cc1ccc(cc1)S(=O)(=O)N=C1C=C(Sc2nnc[nH]2)C(=O)c2ccccc12 |w:10.10,t:13|
ClCC(=O)N(C(C(=O)NCCc1ccccc1)c1cccs1)c1ccc(Cl)cc1
O=C(C1=C(C(=O)c2ccccc2C1=O)c1ccccc1)c1ccccc1 |t:2|
CC(C)(C=O)C1=CC(=O)c2ccccc2C1=O |t:5|
CCc1ccc(cc1)S(=O)(=O)N=C1C=C(Sc2nnc[nH]2)C(=O)c2ccccc12 |w:11.11,t:14|
CCCc1nc2n(C)c3ccccc3c(=O)c2c(=O)n1-c1ccc(F)cc1
CCc1nc2n(C)c3ccccc3c(=O)c2c(=O)n1-c1ccc(F)cc1
Cc1cc(C=C2C(=O)NC(=O)N(C2=O)c2cccc(C)c2C)c(C)n1-c1sc2CCCCc2c1C#N |w:4.3,(10.07,3.73,;10.55,2.26,;12.01,1.79,;12.01,.25,;13.26,-.66,;14.67,-.03,;14.83,1.5,;13.58,2.41,;16.23,2.13,;17.48,1.22,;18.89,1.85,;17.32,-.31,;15.91,-.94,;15.75,-2.47,;18.56,-1.22,;19.97,-.59,;21.22,-1.49,;21.06,-3.03,;19.65,-3.65,;19.49,-5.18,;18.4,-2.75,;17,-3.37,;10.55,-.23,;10.07,-1.69,;9.64,1.02,;8.1,1.02,;7.2,-.22,;5.75,.25,;4.41,-.52,;3.08,.25,;3.08,1.79,;4.41,2.56,;5.75,1.79,;7.2,2.26,;7.68,3.72,;8.16,5.18,)|
O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(C2=O)c34)n1-c1ccccc1)N1CCCCC1
Cc1cc(C=C2C(=O)NC(=O)N(C2=O)c2ccc(C)cc2)c(C)n1-c1sc2CCCCc2c1C#N |w:4.3,(10.07,3.1,;10.55,1.64,;12.01,1.16,;12.01,-.38,;13.26,-1.28,;14.67,-.66,;14.83,.87,;13.58,1.78,;16.23,1.5,;17.48,.59,;18.89,1.22,;17.32,-.94,;15.91,-1.56,;15.75,-3.09,;18.56,-1.84,;18.4,-3.37,;19.65,-4.28,;21.06,-3.65,;22.3,-4.56,;21.22,-2.12,;19.97,-1.22,;10.55,-.86,;10.07,-2.32,;9.64,.39,;8.1,.39,;7.2,-.85,;5.75,-.38,;4.41,-1.15,;3.08,-.38,;3.08,1.16,;4.41,1.93,;5.75,1.16,;7.2,1.63,;7.68,3.09,;8.16,4.56,)|
Cc1cc(C=C2C(=O)NC(=O)N(C2=O)c2ccc(Cl)cc2)c(C)n1-c1sc2CCCCc2c1C#N |w:4.3,(10.07,3.1,;10.55,1.64,;12.01,1.16,;12.01,-.38,;13.26,-1.28,;14.67,-.66,;14.83,.87,;13.58,1.78,;16.23,1.5,;17.48,.59,;18.89,1.22,;17.32,-.94,;15.91,-1.56,;15.75,-3.09,;18.56,-1.84,;18.4,-3.37,;19.65,-4.28,;21.06,-3.65,;22.3,-4.56,;21.22,-2.12,;19.97,-1.22,;10.55,-.86,;10.07,-2.32,;9.64,.39,;8.1,.39,;7.2,-.85,;5.75,-.38,;4.41,-1.15,;3.08,-.38,;3.08,1.16,;4.41,1.93,;5.75,1.16,;7.2,1.63,;7.68,3.09,;8.16,4.56,)|
Cc1cccc(c1)-n1c2ccc(cc2cc2c1nc(=O)[nH]c2=O)[N+]([O-])=O
Cc1cccc(c1)N1C(=O)NC(=O)C(=Cc2ccc3N(Cc4ccccc4)CCCc3c2)C1=O |w:14.15|
Cc1cc(C)c(cc1C)S(=O)(=O)Nc1cc(SCC(O)=O)c(O)c2ccccc12
Oc1ccc(C=NNC(=S)Nc2cccnc2)c(O)c1 |w:6.6|
Cc1cccc(C)c1Nc1nnc(SCc2cn3cccc(C)c3n2)s1
O=C1C(Nc2ccccc2)=CC(=NS(=O)(=O)c2cccs2)c2ccccc12 |w:12.13,c:10|
O=C1CN(CCc2ccccc2)C(=O)C2=C(CCCN12)C1=CC(=O)C=CC1=O |c:27,t:15,23|
Cc1ccc(cc1C)-n1c2ccc(cc2cc2c1nc(=O)[nH]c2=O)[N+]([O-])=O
Cc1ccc(cc1)-n1c2ccc(cc2cc2c1nc(=O)[nH]c2=O)[N+]([O-])=O
Oc1ccc(C=NNC(=O)CNC(=O)c2ccc3OCCOc3c2)c(O)c1 |w:6.6|
Cc1cc2nnc(SCC(=O)Nc3cc(ccc3Cl)S(=O)(=O)N3CCOCC3)n2c2ccccc12
COc1cc2C(=O)c3nccc4c(OC)c(OC)c(OC)c(-c2cc1OC)c34
CCOc1ccccc1Nc1nnc(SCc2nnc(o2)-c2cc(OC)c(OC)c(OC)c2)s1
CC(C)Nc1nnc(SCC(=O)Nc2ccc3C(=O)c4ccccc4C(=O)c3c2)s1
CNCc1ccccc1Sc1cc(O)ccc1O
OC(=O)c1ccccc1NC1=CC(=O)C(=O)c2ccccc12 |t:11|
O=C(NC1=C(NC2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccccc1 |c:3|
NC(NC(=O)c1ccccc1)=NCc1ccc2OCOc2c1 |w:11.12|
CC(C)(C)c1c(Cl)c(O)c(-c2ccccc2)c(=O)n1-c1ccccc1
O=c1n(Cc2ccccc2)c(\C=C\c2cccnc2)nc2ccccc12
O=C(Nc1nnc(SCc2ccc(cc2)C#N)s1)c1ccc2ncsc2c1
NS(=O)(=O)c1ccc(cc1)N=Nc1c2[nH]c3CCCCc3c(=O)n2[nH]c1=O |w:11.12|
Oc1ccc(O)c(Cc2nc3ccccc3[nH]2)c1
COc1c[c-](\C=C(/C#N)c2[nH]c3cc(C)ccc3[nH+]2)cc([N+]([O-])=O)c1=O
OC(=O)c1cc(ccc1Cl)N1N=C(\C(=C\C=C\c2ccco2)C1=O)C(F)(F)F |c:12|
Fc1ccc(cc1)N1C(=S)NC(=O)C(=Cc2ccoc2)C1=O |w:14.15|
COc1cc(cc(OC)c1OC)C1c2c(Nc3[nH]c(=O)[nH]c(=O)c13)ccc1ccccc21
O=C1C=C(NCc2ccccc2)c2ccccc2C1=O |t:2|
CCN(CC)CCNc1cc(C)nc2C(=CC(=O)C(=O)c12)N1CCCCC1 |c:14|
Cc1nc(c(Br)n1Cc1ccc(Cl)c(Cl)c1)[N+]([O-])=O
Oc1cc(nnc1C(=O)c1ccccc1)-c1ccccc1
Oc1c(Sc2nnc[nH]2)cc(NS(=O)(=O)c2ccccc2)c2ccccc12
COC1(NS(=O)(=O)c2ccc(Br)cc2)C(C)=CC(=O)C=C1C |c:16,20|
OC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1 |w:11.11,t:8|
Cc1ccc(\[NH+]=C\c2c[c-](Cc3ccccc3Cl)cc([N+]([O-])=O)c2=O)c(O)c1
OC(=O)COc1ccc(C=NNC(=O)c2ccc(cc2)-c2csc(Nc3ccc(Cl)cc3)n2)cc1
CC(=O)Nc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 |w:12.12,t:9|
CCC1=NN2C(S1)=NC(=O)\C(=C\c1ccc(OCc3cc(=O)n4nc(CC)sc4n3)c(OC)c1)C2=N |c:7,t:2|
Cc1ccc2cc(CCNC(=O)c3ccc(cc3)S(=O)(=O)N3CCCCC3)c(=O)[nH]c2c1
COc1ccc(cc1)-n1c(C)cc(C(=O)CCl)c1C
CCOc1ccc(cc1)-n1c(C)cc(C(=O)CCl)c1C
OC(=O)c1c(NC(=O)\C=C\c2cccs2)scc1-c1ccccc1
Oc1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1 |w:9.9,t:6|
CCN(CC)Cc1cc(O)c(CN(CC)CC)cc1O
Cc1nc(COC(=O)c2cc(O)c3ccccc3c2O)cs1
OC(=O)CSc1cc(NS(=O)(=O)c2cccc(c2)[N+]([O-])=O)c2ccccc2c1O
CC(=O)N(C1CCCCC1)C1=C(Cl)C(=O)c2ccccc2C1=O |c:11|
CC(C)c1nc2oc3c([nH]cnc3=O)c2c2CC(C)(C)OCc12
COc1ccc(cc1)C(=O)c1coc-2c1C(=O)C(=O)c1ccccc-21
ClCC(=O)N(c1c(C=O)[nH]c2ccccc12)c1ccccc1
CC(=O)n1cc(N(C(=O)CCl)c2ccc(cc2)[N+]([O-])=O)c2ccccc12
CCc1nc2sc3c([nH]cnc3=O)c2c2CC(C)(C)SCc12
Cc1nc2n(C)c3ccccc3c(=O)c2c(=O)n1-c1ccc(F)cc1
Cn1c2ccccc2c(=O)c2c1nc(-c1cccs1)n(-c1ccc(F)cc1)c2=O
OC(=O)C1CCN(CC1)C1=C(Cl)C(=O)c2ccccc2C1=O |c:10|
Cc1nc2n(C)c3ccccc3c(=O)c2c(=O)n1-c1ccccc1
CCOC(=O)C=C(C)Sc1cc(O)c2ccccc2c1O
Cc1ccc(SC2=C(Sc3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1 |c:6|
CC(C)c1nc2oc3c(NCCO)ncnc3c2c2CC(C)(C)OCc12
O=c1n(CCc2ccccc2)c(\C=C\c2cccnc2)nc2ccccc12
c1cc2c(cc1C(=O)O)scn2
COc1ccc2[nH]c3c4C(=O)C=CC(=O)c4ccc3c2c1 |c:11|
COC(=O)CCC(=O)OC1(C)C(=O)C(Br)=C2C=C(N(CC=C)C=C2C1=O)c1ccc(OC)cc1 |c:16,22,t:14|
COc1cc(NC(=O)c2cnc(N)s2)cc(c1)C(=O)Nc1cccc(c1)C(F)(F)F
CN(C)Cc1cc(O)c(CN(C)C)cc1O
CC[C@H](C)C=C(C)\C=C\C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CO1 |c:11,25,t:9|
Cc1ccc(cc1)S(=O)(=O)Nc1c(O)ccc2ccccc12
Cc1ccc(C)c(c1)-n1nnnc1Sc1nnnn1-c1ccccc1
O=C1C=C(N2CCCCC2)c2ccccc2C1=O |t:2|
CN(C)C(=O)c1cc(cc2C(=O)c3cc(cc(c3-c12)[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
CCOC(=O)CSc1nc2ccc(C)cc2n2cnnc12
COC(=O)c1cc(C)nc2C(=CC(=O)C(=O)c12)N1CCOCC1 |c:10|
O=C1C=C(N2CCOCC2)c2ccccc2C1=O |t:2|
OC(=O)c1ccc(cc1)N=Cc1c(O)ccc2ccccc12 |w:9.9|
CCc1ccc2N(CCN3CCOCC3)C(=O)C(NC(C)=O)c2c1
CCOc1ccc2N(CCN3CCOCC3)C(=O)C(NC(C)=O)c2c1
CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(Br)cc12
CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(C)cc12
CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(Cl)cc12
CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(F)cc12
ClC1=C(NC(=O)c2ccccc2)C(=O)C(Cl)=C(NC(=O)c2ccccc2)C1=O |c:1,t:16|
CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(cc1)C(O)=O |c:4|
COc1ccc(OC)c(c1)N1C(=S)NC(=O)C(=Cc2ccco2)C1=O |w:17.18|
CN1c2ccc(C=O)c3c(C=O)ccc(N(C)C1(C)C)c23
ClCC(=O)C(C#N)c1nc-2c(CCc3ccccc-23)s1
Oc1cc(=O)[nH]c2c(C#N)c(SCC(=O)Nc3nc4ccc(Br)cc4s3)sc12
Cc1cc(C)c(c(C)c1)S(=O)(=O)N=C1C=C(Nc2ccc(cc2)C(O)=O)C(=O)c2ccccc12 |w:12.12,t:15|
Cc1ccc(cc1)S(=O)(=O)N=C1C=C(Nc2cccc(c2)C(O)=O)C(=O)c2ccccc12 |w:10.10,t:13|
COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(cc2)C(O)=O)c2ccccc2C1=O |w:14.15,t:12|
OC(=O)c1ccc(cc1)S(=O)(=O)N=C1C=C(Nc2ccccc2F)C(=O)c2ccccc12 |w:12.12,t:15|
CCCCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(cc21)C(=O)NCCc1ccc(OC)c(OC)c1
OC(=O)CSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O
COc1ccc(cc1)S(=O)(=O)Nc1cc(SCC(O)=O)c(O)c2ccccc12
Fc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc3OCOc3c2)cc1
Oc1ccc(NS(=O)(=O)c2cccs2)c2ccccc12
[O-][N+](=O)c1ccc(NC(=O)CSc2nnc([nH]2)-c2cccnc2)c(Br)c1
CCc1ccc(cc1)S(=O)(=O)N=C1C=C(Nc2ccc(cc2)C(O)=O)C(=O)c2ccccc12 |w:11.11,t:14|
CCc1ccc(cc1)S(=O)(=O)N=C1C=C(Nc2cccc(c2)C(O)=O)C(=O)c2ccccc12 |w:11.11,t:14|
COc1cc(\C=C2\C(=O)NN(C2=O)c2ccc(Cl)c(Cl)c2)cc(c1O)[N+]([O-])=O
Cc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(cc2)C(O)=O)c2ccccc2C1=O |w:11.12,t:9|
Cc1ccc(c(C)c1)S(=O)(=O)N=C1C=C(Nc2cccc(c2)C(O)=O)C(=O)c2ccccc12 |w:11.11,t:14|
O=C(CNC(=O)\C=C\c1ccco1)NNC1=c2ccccc2=NC1=O |c:16,23|
Cc1cc2cc(CCNC(=O)c3ccc(cc3)S(=O)(=O)N3CCCC3)c(=O)[nH]c2cc1C
COc1ccc(NC(=O)CSc2ccc(nn2)-c2ccco2)c(OC)c1
COc1ccc(NC(=O)CSc2ccc(nn2)-c2cccnc2)c(OC)c1
COc1ccc(NC(=O)CSc2ccc(nn2)-c2ccco2)cc1OC
CCOC(=O)c1ccc(NC(=O)CSc2ccc(nn2)-c2ccccn2)cc1
COc1ccc2cc(CCNC(=O)c3ccc(cc3)S(=O)(=O)N3CCCC3)c(=O)[nH]c2c1
CC(OC(=O)c1cc(O)c2ccccc2c1O)C(=O)Nc1ccc(cc1)C(N)=O
[H][C@@]1(c2cccc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(=O)c2c(O)cc(cc12)C(O)=O)[C@]1([H])c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(=O)c2c(O)cc(cc12)C(O)=O
[H][C@]1(c2cccc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(=O)c2c(O)cc(cc12)C(O)=O)[C@]1([H])c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(=O)c2c(O)cc(cc12)C(O)=O
NC(Nc1ccc(Cl)cc1)=NC(N)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1 |w:13.14,20.20,10.11,23.23|
OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O |c:4|
CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(N)=NCC(CC)CCCC |w:27.27,8.7,14.14,21.20|
Cc1cccc2=C(NNC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)C(=O)N=c12 |c:5,t:30|
[O-]C(=O)c1ccccc1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12 |(5.85,4.65,;5.85,3.11,;4.52,2.34,;7.18,2.34,;7.18,3.88,;8.52,4.65,;9.85,3.88,;9.85,2.34,;8.52,1.57,;8.52,.03,;9.85,-.74,;11.23,.08,;12.62,-.71,;13.95,.06,;12.62,-2.32,;13.95,-3.09,;11.23,-3.11,;11.21,-4.65,;9.85,-2.28,;8.52,-3.05,;7.18,-2.28,;5.81,-3.11,;5.82,-4.65,;4.41,-2.32,;3.08,-3.09,;4.41,-.71,;3.08,.06,;5.81,.08,;7.18,-.74,)|
[H][C@@]1(c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(=O)c2c(O)cc(cc12)C(O)=O)[C@]1([H])c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(=O)c2c(O)cc(cc12)C(O)=O
CC1CCc2c(C1)sc(NC(=O)CSc1nc3cc(ccc3c(=O)n1CC=C)C(O)=O)c2C#N
CCC(C(CC)c1cc(O)c(O)c(O)c1)c1ccccc1
Oc1c(Cl)c(N=CCc2ccccc2)c(O)c2ccccc12 |w:5.4|
Oc1cc(=O)cc[c-]1C[NH+]=Nc1ccc(cn1)[N+]([O-])=O |w:10.11|
Cc1[nH]c2ccccc2c1C1=CC(=O)C=CC1=O |c:16,t:12|
COC1=CC(=O)C(OC)=C(OC)C1=O |t:2,8|
CC(C)c1ccc(cc1)S(=O)(=O)N=C1C=C(Sc2nnc[nH]2)C(=O)c2ccccc12 |w:12.12,t:15|
COc1cc2CCn3c(cc(NCc4ccccn4)nc3=O)-c2cc1OC
Cc1cc(C)n2cc(CSc3nnc(-c4ccccc4)c(n3)-c3ccccc3)nc2n1
NC1=CC(=O)C(=O)c2ccccc12 |t:1|
ClC1=C(Oc2ccccc2)C(=O)c2ccccc2C1=O |c:1|
Oc1ccc(c2ccc(Nc3ccccc3)cc12)S(O)(=O)=O
Nc1c(Br)cc2-c3ccccc3-c3cccc1c23
O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1 |t:3|
OCc1c(O)c2C(=O)C=CC(=O)c2c(O)c1CO |c:8|
COCC(=O)OC1=c2nc3c(O)c(NC(C)=O)c(=C)c(O)c3n2CC1 |c:6|
COC(=O)c1ccc(NCc2cc(O)ccc2O)cc1
[H]C12CCC([H])(C=C1)c1c2c(=O)c2[nH]c(C)c(C)[nH]c2c1=O |c:6,TLB:10:9:3.2:7.6,THB:20:8:3.2:7.6|
Oc1ccc2ccccc2c1C1=CC(=O)C(=O)c2ccccc12 |t:13|
COC1=CC(=O)c2c(ccc3ncnc(N)c23)C1=O |t:2|
NC1=C(Br)C(=O)c2ncccc2C1=O |c:1|
CN(C)C1=C(Sc2ccc(C)cc2)C(=O)c2ccccc2C1=O |c:3|
CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O |c:6|
COC1=CC(=O)C(=CC1=O)C1CC(=O)c2c(O)cc(O)cc2O1 |c:6,t:2|
COC1=C(Br)C(=O)c2ncccc2C1=O |c:2|
COC1=C(OC)C(=O)C(Sc2ccc3ccccc3c2)=CC1=O |c:2,21|
CC1COCC(C)N1C1=C(Cl)C(=O)c2ccccc2C1=O |c:9|
CN(C)c1ccc(Cc2cc3c(O)ccc(O)c3cc(Cc3ccc(cc3)N(C)C)c2=O)cc1
CC(Nc1cc(O)c2cccnc2c1O)C(=O)c1ccccc1
COC(=O)c1ccc(CCc2cc(O)c(Br)cc2O)cc1
COP(=O)(OC)c1ccc(NCc2cc(O)ccc2O)cc1
Nc1ccc(cc1)S(=O)(=O)c1cc(O)c2ccccc2c1O
[H][C@]1(NC(=O)[C@@H](CCCN)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC([O-])=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC1=O)NC(=O)[C@@H](NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](CC(C)C)NC(=O)C1CSC(=N1)C(N)C(C)CC)[C@@H](C)CC)[C@@H](C)CC
COC1=CC(=O)C=C(C1=O)OC
O=[#6]-1\[#6](-[#7]-c2ccccc-12)=[#6]-1/[#6](=O)-c2ccccc2-[#6]-1=O
OCCN1CCN(CC1)C1C(NS(=O)(=O)c2ccccc2)c2cccc3cccc1c23
CCN(CC)CCCNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O
COCc1cc(ccc1O)C1C(C(=O)c2ccco2)C(=O)C(=O)N1CCOCCO
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
Cc1cc(Oc2ccc(cc2)C(C)(C)C)nc(n1)N1CCOCC1
Cc1ccc(cc1)\N=c1\ssnc1Cl
CCN(CC)C(=O)c1ccc(cc1)C(=O)c1c(C)cc(C)cc1C
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|
CCOC(=O)c1c(C)[nH]c(c1C)C1=NN=C(Nc2ccccc2)SC1 |t:13,15|
COc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1
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
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|
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
Brc1cccc(c1)C(=O)COC(=O)c1n[nH]c2ccccc12
CCOc1ccc(\C=C2\SC(=S)N(CCC(=O)Nc3ccc(cc3)C(O)=O)C2=O)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|