176 SMILES Strings for Cytochrome P450 2E1

Compound Name
SMILES String
C(NCc1ccc(s1)-c1cccnc1)c1ccc(s1)-c1cccnc1
C(Sc1nc2ccccc2[nH]1)c1ccccn1
C(c1ccccc1)n1cnc(c1)-c1cccnc1
C=CCCOC(=O)c1cccnc1
C=CCS(=O)(=O)CC=C
CC(=O)Nc1cccc(O)c1
CC(=O)c1ccc(s1)-c1cccnc1
CC(C)(C)C#C
CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1 |r|
CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
CC(C)CCCCOC(=O)c1cccnc1
CC(C)N(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12
CC(C)n1cc(cn1)-c1nc(Nc2ccc(N3CCC(CC3)N(C)CCO)c(F)c2)ncc1C
CC(OC(C)(C)C)C#C
CCC(C)CCOC(=O)c1cccnc1
CCCCCCCCCCCC(=O)OCC(CCP(O)(=O)OCCNC(=O)c1ccc(Cn2c3nc(OCCOC)nc(N)c3[nH]c2=O)cc1)OC(=O)CCCCCCCCCCC
CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCNC(=O)c1ccc(Cn2c3nc(OCCOC)nc(N)c3[nH]c2=O)cc1)OC(=O)CCCCCCCCCCC
CCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 |r|
CCCCCCCCOC(=O)c1cccnc1
CCCCCCCSc1nc2ccc(OC)cc2[nH]1
CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 |r|
CCCCCCOC(=O)c1cccnc1
CCCCCCSc1nc2ccc(OC)cc2[nH]1
CCCCCOC(=O)c1cccnc1
CCCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
CCCCCSc1nc2ccc(OC)cc2[nH]1
CCCCC\C=C\C(=O)CCc1ccc(O)c(OC)c1
CCCCCc1ccc(NC(=O)COc2cc(C)nc3ccc(OC)cc23)cc1
CCCCSc1nc2ccc(OC)cc2[nH]1
CCCSc1nc2ccc(OC)cc2[nH]1
CCN(CC)C([S-])=S
CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
CCOC(=O)C1=C(CN2CCOCC2)NC(=NC1c1ccc(F)cc1Br)c1nccs1 |c:5,16|
CCOc1ccc2nc(SCc3ccccn3)[nH]c2c1
CCSc1nc2ccc(OC)cc2[nH]1
CC\C=C\CCOC(=O)c1cccnc1
CCc1nc(-c2ncc(OC)cn2)n(n1)-c1cccc(c1)C(=O)NCCCCc1ccccc1
CCn1cnc(c1)-c1cccnc1
CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12 |r|
CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
CNc1ccc(s1)-c1cccnc1
CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1
CNc1nc(C)c2cc(cc(O[C@@H]3CCOC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1 |r|
COc1c(oc2c3ccoc3ccc2c1=O)-c1ccc2OCOc2c1
COc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC
COc1cc-2c(C[C@@H](C(C)C)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCCCCC(O)=O |r|
COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC
COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC
COc1ccc(cc1)-c1nc(C)nn1-c1cccc(c1)C(=O)NCCCCc1ccccc1
COc1ccc(cc1)-n1nc(C)nc1-c1cccc(c1)C(=O)NCCCCc1ccccc1
COc1ccc(cc1OC(C(C)C)C(=O)NO)N(C)c1nc(C)nc2ccccc12
COc1ccc2cc(ccc2c1)-c1cc(nn1[C@@H](C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(Cl)cc(Cl)c1 |r|
COc1ccc2nc(SCC(C)(C)C)[nH]c2c1
COc1ccc2nc(SCC(C)C)[nH]c2c1
COc1ccc2nc(SCC3CC3)[nH]c2c1
COc1ccc2nc(SCC3CCCCC3)[nH]c2c1
COc1ccc2nc(SCCCC(O)=O)[nH]c2c1
COc1ccc2nc(SCCCO)[nH]c2c1
COc1ccc2nc(SCc3cc(OC)cc(OC)c3)[nH]c2c1
COc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1
COc1ccc2nc(SCc3ccc(C)cc3)[nH]c2c1
COc1ccc2nc(SCc3ccc(Cl)cc3)[nH]c2c1
COc1ccc2nc(SCc3ccc(I)cc3)[nH]c2c1
COc1ccc2nc(SCc3ccc(OCc4ccccc4)cc3)[nH]c2c1
COc1ccc2nc(SCc3ccc(cc3)C(C)(C)C)[nH]c2c1
COc1ccc2nc(SCc3ccc(cc3)C(C)C)[nH]c2c1
COc1ccc2nc(SCc3ccc(cc3)C(O)=O)[nH]c2c1
COc1ccc2nc(SCc3ccc4ccccc4c3)[nH]c2c1
COc1ccc2nc(SCc3ccc4ccccc4n3)[nH]c2c1
COc1ccc2nc(SCc3cccc(Oc4ccccc4)c3)[nH]c2c1
COc1ccc2nc(SCc3cccc(c3)-c3ccccc3)[nH]c2c1
COc1ccc2nc(SCc3ccccc3)[nH]c2c1
COc1ccc2nc(SCc3ccccn3)[nH]c2c1
COc1ccccc1N1C(SCC1=O)c1cccc(c1)C(=O)NCCc1ccc(Br)cc1
COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(OC2CCOCC2)c2nc(N)nc(C)c2c1
COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(O[C@@H]2CCOC2)c2nc(N)nc(C)c2c1 |r|
CS(=O)(=O)n1cc2CN(Cc2n1)[C@@H]1C[C@H](N)[C@H](O[C@@H]1C(F)(F)F)c1cc(F)ccc1F |r|
C[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
C[C@@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCOCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(36.38,-2.29,;35.52,-3.57,;36.19,-4.95,;35.33,-6.22,;33.79,-6.11,;33.11,-4.74,;33.98,-3.46,;32.94,-7.39,;33.62,-8.77,;31.4,-7.29,;30.72,-5.91,;29.18,-5.81,;28.33,-7.09,;28.5,-4.43,;29.37,-3.14,;28.7,-1.78,;27.16,-1.67,;26.3,-2.94,;26.98,-4.33,;30.55,-8.57,;29.01,-8.63,;28.58,-10.11,;29.86,-10.97,;31.08,-10.02,;32.4,-10.79,;32.4,-12.33,;33.74,-10.02,;27.14,-10.64,;25.68,-11.17,;24.24,-11.7,;23.06,-10.71,;23.97,-13.22,;22.58,-12.31,)|
C[C@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
C[C@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
C[n+]1c[nH]cc1-c1cccnc1
Cc1cc(NC2CCN(CC2)C(=O)CCNCC(O)=O)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C
Cc1ccc(cn1)-c1ncn(n1)-c1ccc(Nc2nccc(n2)-c2cccc(c2)N2CCOCC2)cc1
Cc1ccc2nc(SCc3ccccn3)[nH]c2c1
Cc1ccsc1-c1cccnc1
Cc1cn(cn1)-c1cccnc1
Cc1cnc(Nc2cnn(c2)C(F)F)nc1N1CCC2(CCNC2=O)CC1
Cc1cscc1-c1ccc(F)nc1
Cc1cscc1-c1cccnc1
Cc1nc(-c2cccc(c2)C#N)n(OCc2ccc(cc2)C#N)c1C(O)=O
Cc1nccn1-c1cccnc1
Cl.Cl.CCCc1ccncc1-c1ccc(CN)o1
Cl.Cl.CCCc1ccncc1-c1ccc(CN)s1
Cl.Cl.CCCc1ccncc1C#CCN
Cl.Cl.CCc1ccncc1-c1ccc(CN)o1
Cl.Cl.CCc1ccncc1-c1ccc(CN)s1
Cl.Cl.CCc1ccncc1C#CCN
Cl.Cl.COc1ccncc1-c1ccc(CN)o1
Cl.Cl.COc1ccncc1-c1ccc(CN)s1
Cl.Cl.COc1ccncc1C#CCN
Cl.Cl.C[C@@H](N[C@H]1CCN(C1)c1ccc(CC(O)=O)cc1)c1cccc2ccccc12 |r|
Cl.Cl.Cc1ccc(cn1)C#CCN
Cl.Cl.Cc1ccncc1-c1ccc(CN)o1
Cl.Cl.Cc1ccncc1-c1ccc(CN)s1
Cl.Cl.Cc1ccncc1C#CCN
Cl.Cl.Cl.Cl.NCC#Cc1cnccc1-c1cncnc1
Cl.Cl.Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1cncnc1
Cl.Cl.Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1cncnc1
Cl.Cl.Cl.NCC#Cc1cnccc1-c1cccnc1
Cl.Cl.Cl.NCC#Cc1cnccc1-c1ccncc1
Cl.Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1cccnc1
Cl.Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1ccncc1
Cl.Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1cccnc1
Cl.Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccncc1
Cl.Cl.NCC#Cc1cnccc1-c1ccccc1
Cl.Cl.NCC#Cc1cnccc1-c1ccco1
Cl.Cl.NCC#Cc1cnccc1-c1ccoc1
Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1ccccc1
Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1ccco1
Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1ccoc1
Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccccc1
Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccco1
Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccoc1
Cl.Cl.O=C(CN1CCOCC1)Nc1ccc(OC2CCN(CC2)C2CCC2)cc1
Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
Clc1ccc(CCC2(Cn3ccnc3)SCCS2)cc1
Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(Br)cc3)O2)cc1 |r|
Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSC3CCCCC3)O2)cc1 |r|
Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccc(Br)cc3)O2)cc1 |r|
Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccc4ccccc4c3)O2)cc1 |r|
Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccccc3)O2)cc1 |r|
Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccncc3)O2)cc1 |r|
Cn1cnc(c1)-c1cccnc1
FC(F)Oc1ccc2nc(SCc3ccccn3)[nH]c2c1
FC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1 |r|
Fc1cc(N2C[C@H](CNc3ccon3)OC2=O)c(F)c(F)c1N1CCC(=O)C=C1 |r,c:30|
Fc1ccc(cn1)-c1ccsc1
Fc1cccc(F)c1-c1cc(Nc2ccc(cc2)C(=O)N2CCCC2)c2C(=O)NCc2n1
NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
NCC#Cc1cccnc1
NCc1ccc(o1)-c1cccnc1
NCc1ccc(s1)-c1cccnc1
N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2 |TLB:1:12:15:20.18.17,THB:13:14:17:22.12.21,13:12:15.14.20:17,21:12:15:20.18.17,21:18:15:22.13.12,19:18:15:22.13.12|
N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2 |r,TLB:21:14:23:18.22.19,21:19:14.15.13:23,20:19:14.15.13:23,17:16:14.13.21:22,15:16:14.13.21:22,THB:15:14:22:18.23.16|
Nc1ccc2nc(SCc3ccccn3)[nH]c2c1
Nc1ncnc2n(CC3CCN(CC3)C(=O)C=C)cc(-c3ccc4OCOc4c3)c12
O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br
O=C(OCC1CCCC1)c1cccnc1
O=Cc1ccc(s1)-c1cccnc1
O=NCc1ccc(o1)-c1cccnc1
O=NCc1ccc(s1)-c1cccnc1
O=c1cc(oc2c3ccoc3ccc12)-c1ccccc1
OC(=O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc(c1)[N+]([O-])=O
OC(=O)CC1CCC(CC1)c1ccc(cc1)-c1nc2ccc(NC(=O)c3nc(oc3C(F)(F)F)-c3ccccc3)cc2[nH]1 |(55.73,-27.91,;54.2,-27.92,;53.41,-26.59,;53.44,-29.26,;51.9,-29.27,;51.14,-30.61,;49.6,-30.63,;48.82,-29.3,;49.57,-27.96,;51.11,-27.95,;47.28,-29.32,;46.53,-30.67,;44.99,-30.68,;44.2,-29.35,;44.95,-28.02,;46.49,-27.99,;42.67,-29.37,;41.78,-30.63,;40.31,-30.17,;38.97,-30.95,;37.64,-30.19,;37.64,-28.65,;36.3,-27.89,;34.97,-28.66,;34.98,-30.2,;33.63,-27.9,;32.24,-28.53,;31.2,-27.4,;31.96,-26.06,;33.47,-26.37,;34.61,-25.34,;36.08,-25.81,;34.29,-23.83,;35.93,-24.55,;29.67,-27.56,;28.76,-26.32,;27.23,-26.49,;26.61,-27.9,;27.53,-29.15,;29.06,-28.97,;38.96,-27.87,;40.29,-28.63,;41.76,-28.14,)|
OC(=O)CCCCCCCCCCCn1ccnc1
OC(=O)CCCCCCCCCn1ccnc1
OC(=O)CCCCCCCn1ccnc1
OC1CN(C1)C(=O)CC1(C2CC3CC1CC(C2)[C@H]3O)c1ccccc1 |r,wD:17.21,TLB:16:15:8.9.10:12,7:8:14.16.15:10.11.12,7:8:12:14.15.17,THB:16:9:12:14.15.17,18:17:8.9.10:12,17:15:8:10.11.12,17:11:8:14.16.15,19:8:14.16.15:10.11.12,19:8:12:14.15.17,(43.24,-21.55,;43.72,-20.08,;43.03,-18.71,;44.4,-18.01,;45.1,-19.38,;44.88,-16.54,;43.63,-15.64,;46.35,-16.07,;47.49,-17.11,;48.99,-16.68,;48.98,-15.1,;50.02,-13.87,;48.67,-14.34,;48.68,-15.83,;50,-16.32,;51.4,-15.97,;50.4,-17.25,;51.42,-14.44,;52.71,-13.59,;47.48,-18.64,;46.13,-19.39,;46.12,-20.93,;47.44,-21.71,;48.79,-20.95,;48.79,-19.41,)|
OCC(CO)NCc1[nH]c(=O)[nH]c(=O)c1I
OCCCn1cc(CNc2nc(NC3CCN(CCP(O)(O)=O)CC3)cc(n2)N2CCOCC2)nn1
Oc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 |r|
Oc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 |r|
S=C=NCCc1ccccc1
[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1c2ccoc2cc2oc(=O)ccc12
c1cc(cs1)-c1cccnc1
c1cncc(c1)-c1cccnc1
c1csc(c1)-c1cccnc1
c1nc(c[nH]1)-c1cccnc1