401 SMILES Strings for Cytochrome P450 2A6

Compound Name
SMILES String
BrCC1CCC(O1)c1cccnc1
Brc1cc(Br)c2oc(=O)c(cc2c1)-c1csc(n1)-n1cc(C=O)c(n1)-c1ccccc1
Brc1cc2ccccc2o1
Brc1ccc(Br)cc1
Brc1ccc2[nH]ccc2c1
Brc1ccc2c(C=O)c[nH]c2c1
Brc1ccc2ccccc2c1
Brc1ccc2oc(=O)c(cc2c1)-c1csc(n1)-n1cc(C=O)c(n1)-c1ccccc1
Brc1ccc2oc(C=O)cc2c1
Brc1ccc2scc(C=O)c2c1
Brc1cccc2[nH]cc(C=O)c12
Brc1cccc2[nH]ccc12
Brc1cncc(c1)-c1ccsc1
C#Cc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
C#Cc1cncc(c1)-c1ccsc1
C(C1CC1)n1ccnc1
C(C1CCCCC1)n1ccnc1
C(Cc1cnccn1)C1CC1
C(Cn1ccnc1)c1ccccc1
C(N(Cc1ccc(o1)-c1cccnc1)Cc1ccc(o1)-c1cccnc1)c1ccc(o1)-c1cccnc1
C(N1CCN=C1c1cccnc1)c1ccccc1 |c:4|
C(NCc1ccc(o1)-c1cccnc1)c1ccc(o1)-c1cccnc1
C(NCc1ccc(s1)-c1cccnc1)c1ccc(s1)-c1cccnc1
C(c1ccccc1)n1cnc(c1)-c1cccnc1
C(c1cccnc1)n1ccnc1
C1CCC(=NC1)c1cccnc1 |c:3|
C1CC[C@H](NC1)c1cccnc1 |r|
C1CN=C(C1)c1cccnc1 |c:2|
C1CN[C@@H](C1)c1cccnc1
C1CSC(S1)c1ccc(o1)-c1cccnc1
C1N[C@@H](CC=C1)c1cccnc1 |r,c:4|
C=CCCCCCc1cnccn1
C=CCCCCn1ccnc1
C=Cn1ccnc1
CC#CCn1ccnc1
CC(=O)SCc1ccc(o1)-c1cccnc1
CC(=O)c1ccc(s1)-c1cccnc1
CC(=O)c1ccc2ccc(C)cc2c1
CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
CC(C)(O)C#Cc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r|
CC(C)=CCC\C(C)=C\Cc1ncc[nH]1 |(-3.96,12.47,;-5.29,11.7,;-6.63,12.47,;-5.29,10.16,;-6.63,9.39,;-6.63,7.85,;-7.96,7.08,;-9.3,7.85,;-7.96,5.54,;-9.3,4.77,;-9.3,3.23,;-10.54,2.33,;-10.07,.87,;-8.53,.87,;-8.05,2.33,)|
CC(C)CCCc1cnccn1
CC(C)CCn1ccnc1
CC(C)C[C@H]1C[C@H](C1)c1nnc([C@H]2CN(C[C@@H]2C(=O)Nc2ccc(C)cc2C)C(C)=O)n1C1CC1 |r,wU:4.3,6.8,12.12,wD:16.18,(2.36,7.33,;2.68,6.14,;1.81,5.27,;4.17,5.74,;4.56,4.26,;5.9,3.48,;5.11,2.21,;3.79,2.92,;5.62,.75,;7.1,.32,;7.14,-1.22,;5.7,-1.71,;5.38,-3.22,;6.42,-4.36,;5.65,-5.7,;4.14,-5.38,;4,-3.86,;2.66,-3.08,;2.67,-1.85,;1.33,-3.85,;-.01,-3.08,;0,-1.54,;-1.33,-.76,;-2.67,-1.53,;-3.73,-.91,;-2.67,-3.07,;-1.34,-3.84,;-1.35,-5.07,;6.27,-7.1,;5.55,-8.1,;7.5,-7.23,;4.75,-.52,;3.21,-.57,;1.93,-1.26,;2.03,.28,)|
CC(C)N1CCN(CC1)C(=O)c1ccc(NC(=O)Nc2ccc(cc2)-c2nc(nc(n2)N2C3CCC2COC3)C2CCOCC2)cc1
CC(C)n1cc(-c2c(C)n(CC(O)=O)c3ccc(F)cc23)c2ccccc2c1=O |(57.2,-40.02,;55.86,-39.25,;55.86,-37.71,;54.53,-40.02,;54.52,-41.56,;53.19,-42.33,;53.19,-43.87,;54.43,-44.77,;55.89,-44.3,;53.95,-46.24,;54.86,-47.48,;56.39,-47.32,;57.02,-45.92,;57.29,-48.57,;52.41,-46.24,;51.39,-47.37,;49.89,-47.06,;49.41,-45.59,;47.9,-45.27,;50.44,-44.45,;51.94,-44.77,;51.86,-41.56,;50.54,-42.33,;49.21,-41.57,;49.2,-40.03,;50.53,-39.26,;51.86,-40.03,;53.19,-39.25,;53.19,-37.71,)|
CC(CCC=C(C)C)Cc1ncc[nH]1 |(-6.63,4.77,;-7.96,5.54,;-7.96,7.08,;-6.63,7.85,;-6.63,9.39,;-5.29,10.16,;-5.29,11.7,;-3.96,9.39,;-9.3,4.77,;-9.3,3.23,;-10.54,2.33,;-10.07,.87,;-8.53,.87,;-8.05,2.33,)|
CC(N)Cc1ccccc1
CC1CCc2c(C)coc2C1
CCC(CC)(Nc1nc(NC)nc(n1)-n1cncn1)C#N
CCC1CCC(O1)c1cccnc1
CCCC(CCC)C(O)=O
CCCCCCCC(=O)CCc1ccc(O)c(OC)c1
CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 |r|
CCCCCCCCCc1ncc[nH]1
CCCCCCCCCc1ncco1
CCCCCCCCc1cnccn1
CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 |r|
CCCCCCCn1ccnc1
CCCCCCn1ccnc1
CCCCC\C=C\C(=O)CCc1ccc(O)c(OC)c1
CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1 |r,t:11|
CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
CCCCCn1ccnc1
CCCCc1ccccc1NCc1ccc(s1)C(=O)Nc1nc(CC(O)=O)cs1
CCCCn1ccnc1
CCCn1ccnc1
CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
CCOC(=O)CCCn1ccnc1
CCOC(=O)CCn1ccnc1
CC[C@H]1[C@@H](Cc2cncn2C)COC1=O |r|
CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1
CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
CC\C=C\CCn1ccnc1
CC\C=C\Cc1ncc[nH]1
CC\C=C\Cn1ccnc1
CCc1ccc(cc1)C#N
CCc1ccc2ccccc2c1
CCc1cncc(c1)-c1sccc1C
CCn1cnc(c1)-c1cccnc1
CN(C)CC#Cc1cccnc1
CN(C)Cc1cc2cnccc2s1
CN(C)Cc1ccc(o1)-c1cccnc1
CN(C)Cc1ccc(s1)-c1cccnc1
CN(C)c1ccc(C=O)cc1
CN(C)c1ccc(cc1)-c1nc2ncc(Cl)c(N3CCN(CC(=O)Nc4nccs4)CC3)c2[nH]1
CN1C(CCC1=O)c1cccnc1
CN1CCCC1c1cccnc1
CN1CCCC[C@H]1c1cccnc1 |r|
CN1CCC[C@@H]1c1cccnc1 |r|
CN1CCC[C@H]1c1cccnc1 |r|
CN1CCN(CC1)c1nc2ncc(Br)c(N3CCN(Cc4cc(C)on4)CC3)c2[nH]1
CN1[C@@H](CCC1=O)c1cccnc1 |r|
CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12 |r|
CNCC#Cc1cccnc1
CNCc1cc2ccccc2s1
CNCc1cc2cccnc2s1
CNCc1cc2cnccc2s1
CNCc1ccc(o1)-c1cccnc1
CNCc1ccc(s1)-c1cccnc1
CNc1ccc(s1)-c1cccnc1
COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
COC(=O)c1cncc(c1)-c1cscc1C
COCCCc1ccc2oc(cc2c1)-c1ccc(OC)c(OC)c1
COc1c(oc2c3ccoc3ccc2c1=O)-c1ccc2OCOc2c1
COc1c2OCCc2cc2ccc(=O)oc12
COc1c2ccoc2cc2oc(=O)ccc12
COc1c2occc2cc2ccc(=O)oc12
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|
COc1cc2CCC(=O)Cc2cc1OC
COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
COc1ccc(C=O)cc1
COc1ccc(CCN(C)CCNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC
COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC
COc1ccc(cc1)-c1ncco1
COc1ccc(cc1)C1=NCCO1 |t:9|
COc1ccc(cn1)-c1ccsc1
COc1ccc(cn1)-c1cscc1C
COc1ccc(cn1)-c1sccc1C
COc1ccc2ccccc2c1
COc1cccc2cc(-c3csc(n3)-n3cc(C=O)c(n3)-c3ccc(C)cc3)c(=O)oc12
COc1cccc2cc(-c3csc(n3)-n3cc(C=O)c(n3)-c3ccc(Cl)cc3)c(=O)oc12
CS(=O)(=O)n1cc2CN(Cc2n1)[C@@H]1C[C@H](N)[C@H](O[C@@H]1C(F)(F)F)c1cc(F)ccc1F |r|
CSCc1ccc(o1)-c1cccnc1
C[C@@H]1CCc2c(C)coc2C1 |r|
C[N]1(O)CCC[C@H]1c1cccnc1 |r|
C[N]1=CCC[C@H]1c1cccnc1 |r,t:1|
C[n+]1c[nH]cc1-c1cccnc1
Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(O)=O
Cc1cc(C)c2ccccc2c1
Cc1cc(C)c2ccccc2n1
Cc1cc2cc(N)ccc2[nH]1
Cc1cc2ccccc2cn1
Cc1ccc(C=O)cc1
Cc1ccc(CCN)cc1
Cc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Br)cc(Br)c2oc1=O
Cc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Br)ccc2oc1=O
Cc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Cl)cc(Cl)c2oc1=O
Cc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2ccccc2oc1=O
Cc1ccc(cc1)C#N
Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C
Cc1ccc(cn1)-c1ncn(n1)-c1ccc(Nc2nccc(n2)-c2cccc(c2)N2CCOCC2)cc1
Cc1ccc(nc1)-c1cccnc1
Cc1ccc2c(C(O)=O)c(O)c(nc2c1C)-c1ccc(Cl)cc1
Cc1ccc2c(C)cccc2c1
Cc1ccc2cc(C)ccc2c1
Cc1ccc2ccc(C)cc2c1
Cc1ccc2ccc(C)nc2c1
Cc1ccc2cccc(C)c2c1
Cc1ccc2ccccc2c1
Cc1ccc2ccccc2c1C
Cc1ccc2ccccc2n1
Cc1ccc2nc(C)ccc2c1
Cc1ccc2sc(C=O)cc2c1
Cc1cccc(n1)-c1cccnc1
Cc1cccc2c(C)cccc12
Cc1cccc2ccccc12
Cc1cccnc1-c1cccnc1
Cc1ccnc(c1)-c1cccnc1
Cc1ccsc1-c1cc(C)cnc1N
Cc1ccsc1-c1ccc(F)nc1
Cc1ccsc1-c1cccnc1
Cc1ccsc1-c1cnc(C)c(C)c1
Cc1ccsc1-c1cnc(Cl)c(C)c1
Cc1ccsc1-c1cncc(Br)c1
Cc1ccsc1-c1cncc(C)c1
Cc1ccsc1-c1cncc(c1)-c1sccc1C
Cc1ccsc1C#Cc1cccnc1
Cc1ccsc1\C=C\c1cccnc1
Cc1cn(cn1)-c1cccnc1
Cc1cnc(N)c(c1)-c1ccsc1
Cc1cnc2ccccc2c1
Cc1cncc(Cc2ccc(nc2)-c2ccccc2)c1
Cc1cncc(c1)-c1ccsc1
Cc1cncc(c1)[C@@H]1CCC[N+]1(C)[O-] |r|
Cc1cncn1-c1cccnc1
Cc1csc(n1)-c1cccnc1
Cc1csc2ccc(Cl)cc12
Cc1cscc1-c1ccc(F)nc1
Cc1cscc1-c1ccccc1
Cc1cscc1-c1cccnc1
Cc1cscc1-c1cncc(C)c1
Cc1cscc1-c1cncc(CO)c1
Cc1nc(-c2cccc(c2)C#N)n(OCc2ccc(cc2)C#N)c1C(O)=O
Cc1nc(CN2CCN(CC2)c2c(Cl)cnc3[nH]c(nc23)-c2cn(C)nc2C)no1
Cc1nc(c[nH]1)-c1cccnc1
Cc1nc2cccc(c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1)C(F)(F)F
Cc1nccc2ccccc12
Cc1nccn1-c1cccnc1
Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1
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.Cc1cncc(c1)C#CCN
Cl.Cl.Cc1ncccc1C#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.NCC#Cc1cncnc1
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#Cc1cnc2ccccc2c1
Cl.Cl.NCC#Cc1cncc2ccccc12
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
Cl.OC(=O)CNC(=O)c1c(O)cc(CCc2ccccc2)n2ncnc12
ClC(=O)c1csc2ccccc12
Clc1cc(Cl)c2oc(=O)c(cc2c1)-c1csc(n1)-n1cc(C=O)c(n1)-c1ccccc1
Clc1cc2cc(Cl)c(Cl)c(Cl)c2cc1Cl
Clc1cc2ccccc2cc1Cl
Clc1ccc(Cl)c2ccccc12
Clc1ccc(Cl)cc1
Clc1ccc(Cn2ccnc2)cc1
Clc1ccc(cc1)-c1ccccc1
Clc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Br)ccc2oc1=O
Clc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Cl)cc(Cl)c2oc1=O
Clc1ccc(cc1)-c1nn(cc1C=O)-c1nc(cs1)-c1cc2cc(Cl)ccc2oc1=O
Clc1ccc(cn1)-c1cccnc1
Clc1ccc2ccc(Cl)cc2c1
Clc1ccc2ccccc2c1
Clc1ccc2ccccc2c1Cl
Clc1ccc2oc(=O)c(cc2c1)-c1csc(n1)-n1cc(C=O)c(n1)-c1ccccc1
Clc1ccc2scc(C#N)c2c1
Clc1ccc2scc(CC#N)c2c1
Clc1cccc2c(Cl)cccc12
Clc1cccc2ccccc12
Clc1ccccc1-c1ccccc1
Clc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
Cn1c2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3C#N)c2c(=O)n(C)c1=O |r|
Cn1c2cc(ccc2c2nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3Cl)c2c1=O)C(O)=O |r|
Cn1cc(cn1)-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Cn1ccc2cc(C=O)ccc12
Cn1ccc2ccc(C=O)cc12
Cn1cccc1-c1cccnc1
Cn1cnc(c1)-c1cccnc1
FC(F)(F)C1(CC1)c1ccc(CC(=O)Nc2ccn(Cc3ccc(cn3)C#N)n2)cc1
FC(F)(F)COc1cccc(Cl)c1C#N
FC(F)(F)c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r|
Fc1ccc(cn1)-c1ccsc1
Fc1ccc(nc1)-c1cc2CN(CCn2n1)C(=O)c1cc(F)cc(Cl)c1
Fc1ccc(nc1)-c1nc2CN(CCc2o1)C(=O)c1cc(F)cc(Cl)c1
Fc1ccc(nc1)-c1nc2CN(CCc2o1)C(=O)c1cccc(F)c1
Fc1ccc(nc1)-c1nc2CN(CCc2o1)C(=O)c1ccccc1
Fc1ccc2ccccc2c1
Fc1cccc(F)c1-c1cc(Nc2ccc(cc2)C(=O)N2CCCC2)c2C(=O)NCc2n1
N#CCCCCn1ccnc1
N#Cc1cc2ccccc2o1
N#Cc1ccc2occc2c1
N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(cn2)C2CC2)cn1 |r|
NC(=O)[C@@H]1CC[C@@H](N1)c1ccc(OCc2ccccc2F)cc1 |r|
NC(=S)c1csc2ccncc12
NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
NC1CC1c1ccccc1
NC1CC1c1cccnc1
NCC#Cc1cccnc1
NCC1CCC(O1)c1cccnc1
NCCCc1ccc(o1)-c1cccnc1
NCCCc1cccnc1
NCCc1c[nH]c2ccccc12
NCCc1ccccc1
NCCc1cn(c2ccccc12)S(=O)(=O)c1c(Cl)nc2sccn12
NCc1cc(n[nH]1)-c1cccnc1
NCc1cc(no1)-c1cccnc1
NCc1cc2cc(Br)ccc2o1
NCc1cc2ccccc2s1
NCc1cc2ccncc2s1
NCc1cc2cnccc2s1
NCc1ccc(cc1)-c1cccnc1
NCc1ccc(o1)-c1ccccc1
NCc1ccc(o1)-c1cccnc1
NCc1ccc(s1)-c1ccccc1
NCc1ccc(s1)-c1cccnc1
NCc1ccc2sccc2c1
NCc1csc2ccc(Br)cc12
NCc1csc2ccc(Cl)cc12
NCc1csc2ccccc12
NNC(=O)c1ccncc1
N[C@@H]1C[C@H]1c1ccccc1 |r|
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|
Nc1ccc(s1)-c1cccnc1
Nc1nnc(SCC#N)s1
O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br
O=C(N1CCn2nc(cc2C1)-c1ccccn1)c1ccccc1
O=C(Nc1ccncc1)Nc1ccc(cc1)-c1nc(nc(n1)N1CCOCC1)N1C2CCC1COC2
O=C1CCCc2ccccc12
O=C1CC[C@H](N1)c1cccnc1 |r|
O=C1CCc2ccccc2C1
O=CCc1coc2ccccc12
O=Cc1c[nH]c2ccccc12
O=Cc1cc2ccccc2[nH]1
O=Cc1cc2ccccc2o1
O=Cc1cc2ccccc2s1
O=Cc1cc2cccnc2s1
O=Cc1cc2ccncc2s1
O=Cc1cc2cnccc2s1
O=Cc1ccc(cc1)-c1cccs1
O=Cc1ccc(cc1)C#N
O=Cc1ccc(o1)-c1cccnc1
O=Cc1ccc(s1)-c1cccnc1
O=Cc1ccc2[nH]ccc2c1
O=Cc1ccc2cc[nH]c2c1
O=Cc1ccc2occc2c1
O=Cc1ccc2sccc2c1
O=Cc1cccc2ccsc12
O=Cc1ccccc1
O=Cc1cn(nc1-c1ccccc1)-c1nc(cs1)-c1cc2c(ccc3ccccc23)oc1=O
O=Cc1cn(nc1-c1ccccc1)-c1nc(cs1)-c1cc2ccccc2oc1=O
O=Cc1csc2ccccc12
O=NCc1ccc(o1)-c1cccnc1
O=NCc1ccc(s1)-c1cccnc1
O=c1cc(oc2c3C=CCOc3ccc12)-c1ccccc1 |c:7|
O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
O=c1cc(oc2c3ccoc3ccc12)-c1ccccc1
O=c1cc(oc2ccc3C=CCOc3c12)-c1ccccc1 |c:9|
O=c1cc(oc2ccc3OCC=Cc3c12)-c1ccccc1 |c:11|
O=c1cc(oc2ccc3ccccc3c12)-c1ccccc1
O=c1cc(oc2ccccc12)-c1ccc2OCC=Cc2c1 |c:19|
O=c1cc(oc2ccccc12)-c1cccc2C=CCOc12 |c:18|
O=c1cc(oc2ccccc12)-c1cccc2OCC=Cc12 |c:20|
O=c1ccc2cc3ccoc3cc2o1
OC(=O)CCCCn1ccnc1
OC(=O)COc1c(Br)c(sc1C(O)=O)-c1cccc(NC2CCN(CC2)S(=O)(=O)Cc2ccccc2)c1
OC(=O)c1c(O)c(nc2c(cccc12)-c1ccccc1)-c1ccc(Cl)cc1
OC(=O)c1cc2ccccc2s1
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,)|
OCC1CCC(O1)c1cccnc1
OCCCCCn1ccnc1
OCCCCn1ccnc1
OCc1cc2cc(Br)ccc2o1
OCc1cc2ccccc2s1
OCc1ccc(o1)-c1cccnc1
OCc1ccc(s1)-c1cccnc1
OCc1csc2ccccc12
Oc1c2C=CCOc2cc2oc(cc(=O)c12)-c1ccccc1 |c:3|
Oc1c2ccoc2cc2oc(=O)ccc12
Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Oc1cc(OCC#C)cc2oc(cc(=O)c12)-c1ccccc1
Oc1cc(oc2cccc(=O)c12)-c1ccc(OCC#C)cc1
Oc1cc(oc2cccc(=O)c12)-c1ccc2C=CCOc2c1 |c:18|
Oc1cc(oc2cccc(=O)c12)-c1ccc2OCC=Cc2c1 |c:20|
Oc1cc(oc2cccc(=O)c12)-c1cccc(OCC#C)c1
Oc1cc(oc2cccc(=O)c12)-c1cccc2OCC=Cc12 |c:21|
Oc1cc2OCC=Cc2c2oc(cc(=O)c12)-c1ccccc1 |c:6|
Oc1ccc2ccccc2c1
Oc1cccc2ccccc12
S=C=NCCc1ccccc1
SCc1ccc(o1)-c1cccnc1
[#6]\[#6](-[#6])=[#6]/[#6]-n1ccnc1
[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]/[#6]-n1ccnc1
[H][C@]12Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N1[C@H](C)CCO2 |r|
[O-][N+](=O)c1ccc(s1)-c1cccnc1
c1cc(cs1)-c1ccccc1
c1cc(cs1)-c1cccnc1
c1cc(cs1)-c1cncc(c1)-c1ccsc1
c1cc(cs1)C#Cc1cccnc1
c1cc(n[nH]1)-c1cccnc1
c1ccc(nc1)-c1cccnc1
c1ccc2c(c1)ccc1ccccc21
c1ccc2ccccc2c1
c1ccc2ncc(cc2c1)-c1cccnc1
c1cn(cn1)-c1cccnc1
c1cn(cn1)-c1ccncc1
c1cnc(nc1)-c1cccnc1
c1cncc(c1)-c1cccnc1
c1cncc(c1)-c1ccnc(c1)-c1cccnc1
c1cncc(c1)-c1cncnc1
c1cncc(c1)-c1nnn[nH]1
c1csc(c1)-c1cccnc1
c1csc(n1)-c1cccnc1
c1nc(c[nH]1)-c1cccnc1
c1ncn(n1)-c1cccnc1
c1nnnn1-c1cccnc1