Compound Name

SMILES String

C=CC(=O)NC1CN(C1)c1cnc2[nH]cc(-c3ccccc3)c2c1 |$;;;;HN;;;;;;;;;;;;;;;;;;;$|

Cc1cc(ccn1)-c1c[nH]c2ncc(cc12)N1CC(C1)NC(=O)C=C |$;;;;;;;;;;;;;;;;;;;;HN;;;;$|

C=CC(=O)NC1CN(C1)c1cnc2[nH]cc(-c3ccnc(c3)C#N)c2c1 |$;;;;HN;;;;;;;;;;;;;;;;;;;;;$|

COc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1

NC(=O)C(=C\c1cccc(c1)-c1cnc2[nH]cc(-c3ccncc3)c2c1)\C#N

COc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cccc(\C=C(/C#N)C(N)=O)c1

C=CC(=O)NC1CN(C1)c1cnc2[nH]cc(-c3ccncc3)c2c1 |$;;;;HN;;;;;;;;;;;;;;;;;;;$|

COc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cc(NC(=O)C=C)cc(c1)C(F)(F)F

C=CC(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3cccnc3)c2c1

C=CC(=O)N[C@H]1CCN(C1)c1cnc2[nH]cc(-c3ccncc3)c2c1 |r|

C=CC(=O)N[C@H]1CCCN(C1)c1cnc2[nH]cc(-c3ccncc3)c2c1 |r|

Cn1cc(ccc1=O)-c1c[nH]c2ncc(cc12)-c1cncc(NC(=O)C=C)c1

C=CC(=O)Nc1cc(cc(c1)-c1cnc2[nH]cc(-c3ccncc3)c2c1)C#N

FC(F)(F)c1cc(NC(=O)C=C)cc(c1)-c1cnc2[nH]cc(-c3ccncc3)c2c1

COc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cccc(c1)N(C)C(=O)C=C

COc1cc(NC(=O)C=C)cc(c1)-c1cnc2[nH]cc(-c3ccncc3)c2c1

O=C(Nc1cccc(c1)-c1cnc2[nH]cc(-c3ccncc3)c2c1)\C=C\CN1CCOCC1

CN(C)C\C=C\C(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3ccncc3)c2c1

Fc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1

Cc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1

Cc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cncc(NC(=O)C=C)c1

COc1cc(cc(C)n1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1

COc1ccc(cn1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1

COc1cc(cc(n1)C(F)(F)F)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1

CNc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1 |$;HN;;;;;;;;;;;;;;;;;;;;;;;;;;$|

Cc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cccc(\C=C(/C#N)C(N)=O)c1

CN(C)C\C=C\C(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3ccc(=O)n(C)c3)c2c1

Fc1cc(ccn1)-c1c[nH]c2ncc(cc12)N1CC(C1)NC(=O)C=C |$;;;;;;;;;;;;;;;;;;;;HN;;;;$|

CNc1cc(ccn1)-c1c[nH]c2ncc(cc12)N1CC(C1)NC(=O)C=C |$;HN;;;;;;;;;;;;;;;;;;;;HN;;;;$|

COc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)\C=C\CN(C)C)c1

COc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)\C=C\CN2CCOCC2)c1

COc1cc(ncn1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1

COc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cc(NC(=O)C=C)nc(c1)N1CCOCC1

Cc1ccccc1-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1

Clc1cncc(c1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1

Cc1cc(ncn1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1

COc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cc(NC(=O)C=C)nc(OC(C)C)c1

Fc1ccc(cn1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1

CNc1ccc(cn1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1

C=CC(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3ccncn3)c2c1

C=CC(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3ccc(=O)n(CC4CC4)c3)c2c1

COc1cccc(c1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1

COc1cc(C)cc(n1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1

C=CC(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3cccc4ccccc34)c2c1

C=CC(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3cccc4ncccc34)c2c1

C=CC(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3cccc4cnccc34)c2c1

CNc1cc(ncn1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1 |$;HN;;;;;;;;;;;;;;;;;;;;;;;;;;$|

Fc1ccc(cn1)-c1c[nH]c2ncc(cc12)-c1cc(NC(=O)C=C)cc(c1)C(F)(F)F

COc1ccc(cn1)-c1c[nH]c2ncc(cc12)-c1cc(NC(=O)C=C)cc(c1)C(F)(F)F

FC(F)(F)c1cc(NC(=O)C=C)cc(c1)-c1cnc2[nH]cc(-c3cccnc3)c2c1

COc1cc(\C=C(/C#N)C(N)=O)cc(c1)-c1cnc2[nH]cc(-c3ccnc(OC)c3)c2c1

Fc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cc(NC(=O)C=C)cc(c1)C(F)(F)F

C=CC(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3ccnc4[nH]ccc34)c2c1

NC(=O)C(=C\c1cccc(c1)-c1cnc2[nH]cc(-c3ccc(F)nc3)c2c1)\C#N

C=CC(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3ccnc4ccccc34)c2c1

COC\C=C\C(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3ccnc(OC)c3)c2c1

CC(C)(O)Cn1cc(ccc1=O)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1

Cc1ccc(NC(=O)c2ccc(cc2)-c2c[nH]c3ncc(cc23)-c2cccc(NC(=O)C=C)c2)c(C)c1

COc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cc(NC(=O)C(C)=C)nc(OC)c1

C=CC(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3c[nH]c(=O)c4ccccc34)c2c1

COc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cc(NC(=O)C(C)=C)nc(c1)-c1cnn(C)c1

C=CC(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3cccc4[nH]ccc34)c2c1

Cn1cc(-c2c[nH]c3ncc(cc23)-c2cccc(NC(=O)C=C)c2)c2ccccc2c1=O

Cn1cc(-c2c[nH]c3ncc(cc23)-c2cncc(NC(=O)C=C)c2)c2cc[nH]c2c1=O

CC(C)c1ccc(NC(=O)c2ccc(cc2)-c2c[nH]c3ncc(cc23)-c2cccc(NC(=O)C=C)c2)cc1

NC(=O)C(=C\c1cccc(c1)-c1cnc2[nH]cc(-c3ccncn3)c2c1)\C#N

COc1cc(NC(=O)\C=C\CN(C)C)cc(c1)-c1cnc2[nH]cc(-c3ccnc(OC)c3)c2c1

C=CC(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3cncc4[nH]ccc34)c2c1

CN(C)C\C=C\C(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3cccc(c3)C#N)c2c1

COc1cc(-c2c[nH]c3ncc(cc23)-c2cccc(NC(=O)C=C)c2)c(C)cn1

COc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cc(NC(=O)C=C)cc(c1)-c1cnn(C)c1

COc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C(C)=C)c1

C=CC(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3cccc4occc34)c2c1

CCC(O)(CC)c1cc(NC(=O)C=C)cc(c1)-c1cnc2[nH]cc(-c3ccnc(OC)c3)c2c1

CN(C)C\C=C\C(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3cccnc3)c2c1

CC(=C)C(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3cccnc3)c2c1

C=CC(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3cn(CC4CC4)c(=O)c4ccccc34)c2c1

COc1cc(ccn1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C(=C\C(C)C)\C#N)c1

C=CC(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3cn(CC4CC4)c(=O)c4[nH]ccc34)c2c1

CN(C)C\C=C\C(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3ccnc4[nH]ccc34)c2c1

CN(C)C\C=C\C(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3ccc(=O)n(CC4CC4)c3)c2c1

CNc1nccc(n1)-c1c[nH]c2ncc(cc12)-c1cccc(NC(=O)C=C)c1

C=CC(=O)Nc1cccc(c1)-c1cnc2[nH]cc(-c3cccc(c3)C#N)c2c1

CCCCCC\C=C/CCCCCCCc1cccc(O)c1

CCCCCC\C=C/CCCCCCCCCc1cccc(O)c1

CCCCCCCCCCCCCc1cccc(O)c1

CCCCCCCCCCCCCCCc1cccc(O)c1

CCCCCC\C=C/CCCCCCCc1cccc(O)c1C(O)=O

CCCCCC\C=C/CCCCCCCCCc1cccc(O)c1C(O)=O

CCCCCCCCCCCCCc1cccc(O)c1C(O)=O

CCCCCC\C=C/CCCCCCCc1cc(O)cc(O)c1

CCCCCC\C=C/CCCCCCCCCc1cc(O)cc(O)c1

CCCCCCCCCCCCCc1cc(O)cc(O)c1

Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(O)c4c(cc(O)cc4=O)o3)c2o1 |(13.25,-26.01,;14.59,-25.24,;14.59,-23.7,;15.92,-22.93,;17.26,-23.7,;17.26,-25.24,;15.93,-26.01,;18.58,-22.93,;19.91,-23.69,;21.23,-22.92,;22.57,-23.69,;21.22,-21.4,;22.56,-20.64,;23.88,-21.41,;22.55,-19.1,;21.22,-18.33,;21.22,-16.79,;19.9,-19.11,;18.57,-18.34,;17.23,-19.1,;15.9,-18.33,;15.9,-16.79,;17.23,-16.02,;18.57,-16.79,;19.91,-16.02,;14.57,-19.09,;14.56,-20.65,;13.21,-21.42,;13.21,-22.96,;11.87,-20.64,;11.88,-19.08,;10.54,-18.32,;9.21,-19.09,;7.87,-18.32,;9.21,-20.64,;10.54,-21.41,;10.54,-22.95,;13.22,-18.3,;19.9,-20.64,;18.58,-21.4,)|

CC(=O)c1cc2c(oc3cc(O)c(O)c(C(O)=O)c3c2=O)c(C(C)=O)c1-c1coc2cc(O)c(O)c(C(O)=O)c2c1=O |(20.43,6.8,;19.44,5.59,;17.89,5.83,;20.23,4.23,;21.56,5,;22.9,4.23,;22.9,2.7,;24.24,1.92,;25.57,2.7,;26.89,1.92,;28.22,2.7,;29.56,1.92,;28.22,4.23,;29.56,5,;26.89,5,;26.89,6.56,;28.24,7.35,;25.53,7.35,;25.57,4.23,;24.24,5,;24.24,6.56,;21.56,1.92,;21.56,.39,;20.23,-.38,;22.9,-.38,;20.23,2.7,;18.87,1.94,;18.85,.4,;17.49,-.34,;16.18,.44,;14.83,-.3,;13.52,.49,;12.17,-.25,;13.54,2.03,;12.22,2.82,;14.88,2.78,;14.9,4.35,;13.57,5.14,;16.27,5.1,;16.2,1.99,;17.56,2.73,;17.58,4.3,)|

C[C@@H]1CC[C@@H]2[C@]3(C)O[C@]4(C)CC[C@]12C[C@@H]4[C@@H]3NCCCCN(C)CCCN(C)C |r,TLB:3:4:15:8.7,1:12:15:8.7,11:12:15:8.7|

COc1cc(\C=C/C(=O)OC[C@@]23CC[C@]4(CCC(C)(C)C[C@H]4C2=CCC2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]32C)C(O)=O)ccc1O |c:24|

COc1cc(\C=C\C(=O)OC[C@@]23CC[C@]4(CCC(C)(C)C[C@H]4C2=CCC2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]32C)C(O)=O)ccc1O |c:24|

COc1cc(C=CC(=O)C[C@@]23CC[C@]4(CC[C@@H](C)[C@H](C)[C@H]4C2=CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]32C)C(O)=O)ccc1O |r,w:6.6,c:23|

COc1cc(C=CC(=O)C[C@@]23CC[C@]4(CC[C@@H](C)C[C@H]4C2=CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]32C)C(O)=O)ccc1O |r,w:6.6,c:22|

COc1cc(C=CC(=O)C[C@@]23CC[C@]4(CCC(C)(C)C[C@H]4C2=CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]32C)C(O)=O)ccc1O |r,w:6.6,c:23|

C[C@@H]1CC[C@@]2(CC[C@]3(CC(=O)C=Cc4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,w:11.10,c:21|

CC1(C)CC[C@@]2(CC[C@]3(CC(=O)C=Cc4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,w:12.11,c:22|

Cc1cc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)n[nH]1 |r,wU:18.18,wD:21.22,(15.15,-15.42,;13.62,-15.27,;12.59,-16.41,;11.18,-15.78,;9.85,-16.56,;9.85,-18.1,;8.52,-18.87,;8.52,-20.41,;7.19,-21.18,;5.85,-20.41,;5.86,-18.87,;4.53,-18.1,;3.19,-18.87,;3.2,-20.42,;4.53,-21.18,;9.85,-21.18,;11.19,-20.41,;12.53,-21.18,;12.53,-22.72,;13.86,-23.48,;13.86,-25.02,;12.52,-25.79,;12.52,-27.33,;11.19,-25.02,;11.19,-23.48,;11.19,-18.86,;11.34,-14.26,;12.84,-13.93,)|

Cc1cc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)n[nH]1 |r,wU:11.10,wD:14.14,(15.1,-16.36,;13.56,-16.21,;12.54,-17.35,;11.12,-16.72,;9.79,-17.5,;9.8,-19.04,;8.47,-19.81,;8.46,-21.35,;9.8,-22.12,;11.14,-21.35,;12.47,-22.12,;12.47,-23.66,;13.81,-24.42,;13.8,-25.96,;12.47,-26.73,;12.46,-28.27,;11.13,-25.96,;11.14,-24.42,;11.13,-19.8,;7.12,-22.12,;7.89,-23.45,;6.35,-23.44,;5.8,-21.35,;5.81,-19.81,;4.48,-19.04,;3.14,-19.81,;3.14,-21.36,;4.48,-22.12,;11.28,-15.2,;12.79,-14.88,)|

O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)C2CCCC2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(11.82,-31.11,;11.83,-29.57,;13.16,-28.8,;13.17,-27.26,;11.84,-26.5,;10.5,-27.26,;10.5,-28.8,;11.83,-24.96,;10.5,-24.19,;9.16,-24.96,;7.83,-24.19,;7.83,-22.65,;9.16,-21.88,;9.15,-20.34,;10.49,-19.56,;11.9,-20.19,;12.93,-19.05,;12.15,-17.72,;10.65,-18.04,;14.46,-19.19,;15.24,-20.52,;16.74,-20.2,;16.9,-18.67,;15.49,-18.04,;10.49,-22.64,;6.49,-24.96,;7.25,-26.29,;5.72,-26.28,;5.16,-24.19,;5.17,-22.65,;3.84,-21.88,;2.5,-22.65,;2.51,-24.2,;3.84,-24.96,)|

[H][C@]12CS[C@@H](CCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCN([C@@H](CCCNC(N)=N)C(=O)NCCN([C@@H](Cc3c[nH]cn3)C(=O)NCCN([C@@H](CCCCN)C(N)=O)C(=O)CCCCNC(N)=N)C(=O)CCCCCN)C(=O)CCS)[C@@]1([H])NC(=O)N2 |r|