Compound Name

SMILES String

CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r,THB:9:8:35.34.33.11:5,1:2:35.34.33.11:5|

C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC

O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r|

CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc(C)n(C(C)C)c4c3)nc2)CC1

Fc1cnc(Nc2ccc(cn2)N2CCNCC2)nc1-c1cc(F)c2nc3CCCCCn3c2c1

CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc5CCC(C)(C)n5c4c3)nc2)CC1

CC1(C)CCc2nc3c(F)cc(cc3n12)-c1nc(Nc2ccc(cn2)N2CCNCC2)ncc1F

CN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc5CCC(C)(C)n5c4c3)nc2)CC1

CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3ccc4nc5CCC(C)(C)n5c4c3)nc2)CC1

CC1(C)CCc2nc3ccc(cc3n12)-c1nc(Nc2ccc(cn2)N2CCNCC2)ncc1F

CC1(C)CCc2nc3c(F)cc(cc3n12)-c1nc(Nc2ccc(CN3CCNCC3)cn2)ncc1F

CC1(C)CCc2nc3c(F)cc(cc3n12)-c1nc(Nc2ccc(cn2)N2CCC(N)CC2)ncc1F

Cc1nc(Nc2ncc(F)c(n2)-c2cc(F)c3nc4CCC(C)(C)n4c3c2)ccc1CC1CCNCC1

Cc1nc(Nc2ncc(F)c(n2)-c2cc(F)c3nc4CCC(C)(C)n4c3c2)ccc1N1CCNCC1

CCN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2cc(F)c3nc4CCC(C)(C)n4c3c2)nc1

CC1(C)CCc2nc3c(F)cc(cc3n12)-c1nc(Nc2ccc(CN3CCN(CCF)CC3)cn2)ncc1F

CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc5CCC(C)(C)n5c4c3)nc2C)CC1

C[C@H]1CN(CCN1)c1ccc(Nc2ncc(F)c(n2)-c2cc(F)c3nc4CCC(C)(C)n4c3c2)nc1 |r|

C[C@@H]1CN(CCN1)c1ccc(Nc2ncc(F)c(n2)-c2cc(F)c3nc4CCC(C)(C)n4c3c2)nc1 |r|

CC1CCc2nc3c(F)cc(cc3n12)-c1nc(Nc2ccc(N3CCN(C)CC3)c(C)n2)ncc1F

CC1(C)CCc2nc3c(F)cc(cc3n12)-c1nc(Nc2ccc(cn2)N2CCN(CCO)CC2)ncc1F

CN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2cc(F)c3nc4CCC(C)(C)n4c3c2)nc1

C[C@H]1CN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc5CCC(C)(C)n5c4c3)nc2)CCN1 |r|

C[C@H]1CN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc5CCC(C)(C)n5c4c3)nc2)CCN1C |r|

CC1CCc2nc3c(F)cc(cc3n12)-c1nc(Nc2ccc(cn2)N2CCNC(C)C2)ncc1F

CC1(C)Cc2nc3c(F)cc(cc3n2C1)-c1nc(Nc2ccc(cn2)N2CCNCC2)ncc1F

CC1CN(CCN1)c1ccc(Nc2ncc(F)c(n2)-c2cc(F)c3nc4CCC(C)(C)n4c3c2)nc1

CC1CCc2nc3c(F)cc(cc3n12)-c1nc(Nc2ccc(cn2)N2CCNCC2)ncc1F

CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc5CCC(C)n5c4c3)nc2)CC1

CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc(F)c4nc5CCC(C)n5c4c3)nc2)CC1

CC1CCc2nc3c(F)cc(cc3n12)-c1ccnc(Nc2ccc(cn2)N2CCNCC2)n1

CC1CN(CC(C)N1)c1ccc(Nc2ncc(F)c(n2)-c2cc(F)c3nc4CCC(C)(C)n4c3c2)nc1

COCc1cc(C(=O)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)OC(=O)NC(C)C)n(C)n1 |r|

Cc1cc(CC(=O)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)OC(=O)NC2(C)CC2)on1 |r|

NC(=O)c1ccc2NC(=O)\C(=N/Nc3ccc(cc3)S(N)(=O)=O)c2c1

NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)S(N)(=O)=O)cc1

CC(C)Oc1cccc2NC(=O)\C(=N/Nc3ccc(cc3)S(N)(=O)=O)c12

CS(=O)(=O)c1ccc2NC(=O)\C(=N/Nc3ccc(cc3)S(N)(=O)=O)c2c1

CC(C)c1cccc2NC(=O)\C(=N/Nc3ccc(cc3)S(N)(=O)=O)c12

NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4ncccc4c23)cc1

NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)-c2cnco2)cc1

NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4ncsc4c23)cc1

CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(\C=C\c1c(Cl)cccc1Cl)cc2=O |r|

CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13

c1ccc(c(c1)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N)[N+](=O)[O-]

CCC1(C)C(C)=Nc2c1cc(cc2F)-c1nc(Nc2ccc(cn2)C2CCNCC2)ncc1F |c:5|

CC(C)N1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2cc3c(N=C(C)C33CCCC3)c(F)c2)nc1 |t:27|

CCN1CCC(CC1)c1ccc(Nc2ncc(F)c(n2)-c2cc3c(N=C(C)C3(C)CC)c(F)c2)nc1 |t:26|

CCN1CCC(CC1)c1ccc(Nc2ncc(F)c(n2)-c2cc3c(N=C(C)C33CCCC3)c(F)c2)nc1 |t:26|

CC1=Nc2c(cc(cc2F)-c2nc(Nc3ccc(cn3)N3CCNCC3)ncc2F)C11CCCC1 |t:1|

CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc4c(N=C(C)C44CCCC4)c(F)c3)nc2)CC1 |t:24|

CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc4c(N=C(C)C4(CC)CC)c(F)c3)nc2)CC1 |t:24|

CCC1(C)C(C)=Nc2ccc(cc12)-c1nc(Nc2ccc(cn2)N2CCNCC2)ncc1F |c:5|

CCN1CCC(CC1)c1ccc(Nc2ncc(F)c(n2)-c2ccc3N=C(C)C4(CCCC4)c3c2)nc1 |t:26|

CC1=Nc2c(cc(cc2F)-c2nc(Nc3ccc(cn3)C3CCNCC3)ncc2F)C11CCCC1 |t:1|

CCN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2ccc3N=C(C)C(C)(CC)c3c2)nc1 |t:26|

CCN1CCC(CC1)c1ccc(Nc2ncc(F)c(n2)-c2ccc3N=C(C)C(C)(CC)c3c2)nc1 |t:26|

CCC1(C)C(C)=Nc2ccc(cc12)-c1nc(Nc2ccc(cn2)N2CCN(C)CC2)ncc1F |c:5|

CN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2ccc3N=C(C)C4(CCCC4)c3c2)nc1 |t:25|

CN1CCC(CC1)c1ccc(Nc2ncc(F)c(n2)-c2ccc3N=C(C)C4(CCCC4)c3c2)nc1 |t:25|

CCN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2ccc3N=C(C)C4(CCCC4)c3c2)nc1 |t:26|

CCN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2cc3c(N=C(C)C3(C)CC)c(F)c2)nc1 |t:26|

CCC1(CC)C(C)=Nc2c1cc(cc2F)-c1nc(Nc2ccc(cn2)N2CCN(C)CC2)ncc1F |c:6|

CC1=Nc2ccc(cc2C11CCCC1)-c1nc(Nc2ccc(cn2)N2CCNCC2)ncc1F |t:1|

CCC1(C)C(C)=Nc2c1cc(cc2F)-c1nc(Nc2ccc(cn2)N2CCNCC2)ncc1F |c:5|

CC1=Nc2c(cc(cc2F)-c2nc(Nc3ccc(cn3)C3CCN(CCO)CC3)ncc2F)C11CCCC1 |t:1|

CC1=Nc2c(cc(cc2F)-c2nc(Nc3ccc(cn3)N3CCN(CCO)CC3)ncc2F)C11CCCC1 |t:1|

CN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2cc3c(N=C(C)C33CCCC3)c(F)c2)nc1 |t:25|

CN1CCC(CC1)c1ccc(Nc2ncc(F)c(n2)-c2cc3c(N=C(C)C33CCCC3)c(F)c2)nc1 |t:25|

CC1=Nc2c(cc(cc2F)-c2nc(Nc3ccc(cn3)N3CCNCC3)ncc2F)C1(C)C |t:1|

CCC1(C)C(C)=Nc2ccc(cc12)-c1nc(Nc2ccc(cn2)C2CCNCC2)ncc1F |c:5|

CC1=Nc2ccc(cc2C11CCCC1)-c1nc(Nc2ccc(cn2)C2CCNCC2)ncc1F |t:1|

CCC1(C)C(C)=Nc2ccc(cc12)-c1nc(Nc2ccc(cn2)C2CCN(C)CC2)ncc1F |c:5|

CCC1(C)C(C)=Nc2c1cc(cc2F)-c1nc(Nc2ccc(cn2)C2CCN(C)CC2)ncc1F |c:5|

CCC1(C)C(C)=Nc2c1cc(cc2F)-c1nc(Nc2ccc(cn2)N2CCN(C)CC2)ncc1F |c:5|

CCC1(CC)C(C)=Nc2c1cc(cc2F)-c1nc(Nc2ccc(cn2)N2CCNCC2)ncc1F |c:6|

CCN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2cc3c(N=C(C)C33CCCC3)c(F)c2)nc1 |t:26|

CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3ccc4N=C(C)C5(CCCC5)c4c3)nc2)CC1 |t:24|

CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cc4c(N=C(C)C4(C)CC)c(F)c3)nc2)CC1 |t:24|

C[C@H]1CCCCn2ncc(c12)-c1nc(Nc2ccc(cn2)N2CCN(C)CC2)ncc1F |r|

C[C@@H]1CCCCn2ncc(c12)-c1nc(Nc2ccc(cn2)N2CC3(CN(CCCF)C3)C2)ncc1F |r|

COCCN1CCC(CC1)Nc1nccc(n1)-c1cnn2CCCCc12

CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2cnn3CCCCc23)nc1

CN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2cnn3CCCCc23)nc1

C[C@H]1CCCn2ncc(c12)-c1nc(Nc2ccc(cn2)N2CCN(C)CC2)ncc1F |r|

CC(C)c1c(cnn1C)-c1nc(Nc2ccc(cn2)N2CCN(C)CC2)ncc1F

CCN1CCN(Cc2ccc(Nc3ncc(F)c(n3)-c3cnn4CCCC[C@@H](C)c34)nc2)CC1 |r|

C[C@@H]1CCCCn2ncc(c12)-c1nc(Nc2ccc(cn2)C2CCN(C)CC2)ncc1F |r|

C[C@@H]1CCCCn2ncc(c12)-c1nc(Nc2ccc(cn2)N2CCC(CC2)N(C)C)ncc1F |r|

C[C@@H]1CCCCn2ncc(c12)-c1nc(Nc2ccc(cn2)N2CC3(CN(C3)C3COC3)C2)ncc1F |r|

CCN1CC2(C1)CN(C2)c1ccc(Nc2ncc(F)c(n2)-c2cnn3CCCC[C@@H](C)c23)nc1 |r|

CC(C)c1[nH]ncc1-c1ccnc(NC2CCCCC2)n1

C[C@@H]1CCCCn2ncc(c12)-c1nc(Nc2ccc(cn2)N2CC3(CN(CCF)C3)C2)ncc1F |r|

CN1CCN(CC1)c1ccc(Nc2ncc(F)c(n2)-c2cnn3CCCCCc23)nc1

COCCN1CCC(CC1)Nc1nccc(n1)-c1cn[nH]c1C(C)C

C[C@@H]1CCCn2ncc(c12)-c1nc(Nc2ccc(cn2)N2CCN(C)CC2)ncc1F |r|

C[C@@H]1CCCCn2ncc(c12)-c1nc(Nc2ccc(cn2)N2CCOCC2)ncc1F |r|

C[C@@H]1CCCCn2ncc(c12)-c1nc(Nc2ccc(cn2)N2CC3(CN(C)C3)C2)ncc1F |r|

C[C@@H]1CCCCn2ncc(c12)-c1nc(Nc2ccc(cn2)N2CCN(C)CC2)ncc1F |r|

Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1

Nc1ccccc1NC(=O)Cc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1

c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C(=O)Nc3ccc(cc3)F)F

CCN(CC)c1cnc2ccc(cc2n1)-c1nc(Nc2ccc(cn2)N2CCNCC2)ncc1F

CC(C)c1cc(N[C@H]2C[C@H](N)C2)n2ncc(Cl)c2n1 |r,wU:7.6,wD:9.9,(-4.25,-2.05,;-2.94,-2.82,;-2.94,-4.37,;-1.55,-2.05,;-1.55,-.5,;-.23,.27,;-.23,1.82,;1.08,2.59,;1.47,4.06,;2.94,3.67,;4.25,4.37,;2.55,2.13,;1.08,-.5,;2.55,-.04,;3.4,-1.28,;2.55,-2.51,;3.01,-3.98,;1.08,-2.05,;-.23,-2.82,)|

CC(C)c1cc(N[C@H]2C[C@@H](C2)NC(C)=O)n2nccc2n1 |r,wU:7.6,wD:9.11,(-5.62,-2.07,;-4.29,-2.85,;-4.29,-4.41,;-2.97,-2.07,;-2.97,-.59,;-1.64,.2,;-1.64,1.76,;-.31,2.54,;.08,4.02,;1.56,3.63,;1.17,2.15,;2.97,4.41,;4.29,3.63,;5.62,4.41,;4.29,2.07,;-.31,-.59,;1.17,-.12,;2.11,-1.37,;1.17,-2.62,;-.31,-2.07,;-1.64,-2.85,)|

CNC(=O)N[C@H]1C[C@@H](C1)Nc1cc(nc2ccnn12)C(C)C |r,wU:5.4,wD:7.9,(6.32,3.63,;5,4.41,;3.59,3.63,;3.59,2.07,;2.26,4.41,;.94,3.63,;.55,2.15,;-.94,2.54,;-.55,4.02,;-2.26,1.76,;-2.26,.2,;-3.59,-.59,;-3.59,-2.15,;-2.26,-2.93,;-.94,-2.15,;.55,-2.62,;1.41,-1.37,;.55,-.12,;-.94,-.59,;-5,-2.93,;-6.32,-2.15,;-5,-4.41,)|

CN\C(N[C@H]1C[C@@H](C1)Nc1cc(nc2ccnn12)C(C)C)=N/C#N |r,wU:4.3,wD:6.8,(4.33,1.29,;3.01,2.07,;3.01,3.63,;1.6,4.41,;.27,3.63,;-.12,2.15,;-1.6,2.54,;-1.21,4.02,;-2.93,1.76,;-2.93,.2,;-4.26,-.59,;-4.26,-2.07,;-2.93,-2.85,;-1.6,-2.07,;-.12,-2.62,;.74,-1.37,;-.12,-.12,;-1.6,-.59,;-5.58,-2.85,;-6.99,-2.07,;-5.58,-4.41,;4.33,4.41,;5.66,3.63,;6.99,2.85,)|

CC(C)c1cc(N[C@H]2C[C@@H](C2)Nc2ccccc2)n2nccc2n1 |r,wU:7.6,wD:9.11,(-6.32,-2.07,;-5,-2.85,;-5,-4.41,;-3.67,-2.07,;-3.67,-.59,;-2.26,.2,;-2.26,1.76,;-.94,2.54,;-.55,4.02,;.94,3.63,;.55,2.15,;2.26,4.41,;3.59,3.63,;3.59,2.07,;4.92,1.29,;6.32,2.07,;6.32,3.63,;4.92,4.41,;-.94,-.59,;.55,-.12,;1.41,-1.37,;.55,-2.62,;-.94,-2.07,;-2.26,-2.85,)|

CC(C)c1cc(N[C@H]2C[C@@H](C2)NS(C)(=O)=O)n2nccc2n1 |r,wU:7.6,wD:9.11,(-5.62,-2.07,;-4.29,-2.84,;-4.29,-4.4,;-2.97,-2.07,;-2.97,-.51,;-1.56,.27,;-1.56,1.83,;-.24,2.53,;.15,4.09,;1.63,3.62,;1.24,2.14,;2.95,4.4,;4.28,3.62,;5.62,4.38,;3.51,2.29,;5.05,2.29,;-.24,-.51,;1.24,-.04,;2.1,-1.29,;1.24,-2.53,;-.24,-2.07,;-1.56,-2.84,)|

CC(C)c1cc(N[C@H]2CC[C@H](N)C2)n2ncc(Cl)c2n1 |r|

CNC(=O)N[C@@H]1CC[C@H](C1)Nc1cc(nc2ccnn12)C(C)C |r|

CCC(CC)c1cc(n2c(n1)ccn2)N[C@H]3CC[C@@H](C3)N

CC(C)Cc1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1 |r|

Cc1ccccc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1 |r|

Cc1ccc(F)cc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1 |r|

Cc1ccc(Cl)cc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1 |r|

COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(s3)C(N)=O)c2cc1OC

CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3-c3ccc4ncccc4c3)C(C)(C)C)c(F)c2)ccn1

C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC

C[C@]1(CCC[C@H]1N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C(F)F)O

Cn1cc(ccc1=O)-c1ccc(cc1)N([C@H]1CC[C@@H](CC1)Nc1ccc(cn1)C#N)C(=O)NCc1ccccc1 |r,wU:15.16,wD:18.23,(17.35,-24.38,;18.11,-25.71,;19.66,-25.71,;20.43,-27.05,;19.66,-28.38,;18.11,-28.38,;17.35,-27.05,;15.8,-27.05,;21.97,-27.05,;22.74,-28.38,;24.28,-28.38,;25.05,-27.05,;24.28,-25.71,;22.74,-25.71,;26.6,-27.05,;27.37,-25.71,;26.6,-24.38,;27.37,-23.04,;28.91,-23.04,;29.68,-24.38,;28.91,-25.71,;29.68,-21.71,;31.22,-21.71,;31.99,-20.37,;33.54,-20.37,;34.3,-21.71,;33.54,-23.04,;31.99,-23.04,;35.85,-21.71,;37.39,-21.71,;27.37,-28.38,;26.6,-29.71,;28.91,-28.38,;29.68,-29.71,;31.22,-29.71,;31.99,-28.38,;33.54,-28.38,;34.3,-29.71,;33.54,-31.05,;31.99,-31.05,)|

C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1

CCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O

CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)S(C)(=O)=O)n1

CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c1