BindingDB logo
myBDB logout

205 SMILES Strings for Beta-secretase 1 (BACE1)

Compound NameSMILES String
BDBM150696 CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC(C)(C)F)C2=O)C#N)CC[C@H]1OC |r,t:15|
BDBM150697 CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(F)CCOCC3)C2=O)C#N)CC[C@H]1OC |r,t:15|
BDBM150695 CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3CCOCC3)C2=O)C#N)CC[C@H]1OC |r,t:15|
BDBM150700 COCCN1C(N)=N[C@@]2(C1=O)c1cc(ccc1C[C@@]21CC[C@H](OC)[C@@H](C)C1)C#N |r,c:6|
BDBM150701 CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(C)COC3)C2=O)C#N)C[C@@H]1C |r,t:16|
BDBM150699 CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ncccn3)C2=O)C#N)C[C@@H]1C |r,t:16|
BDBM150703 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ncc(F)cn3)C2=O)C#N)C[C@H]1C |r,t:17|
BDBM150704 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(C)COC3)C2=O)C#N)C[C@H]1C |r,t:17|
BDBM150702 CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ccncn3)C2=O)C#N)C[C@@H]1C |r,t:16|
BDBM150705 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C3COC3)C2=O)C#N)C[C@H]1C |r,t:17|
BDBM150706 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3COC3)C2=O)C#N)C[C@H]1C |r,t:17|
BDBM150711 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@@H]3CCO3)C2=O)C#N)C[C@H]1C |r,t:17|
BDBM150719 CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC(C)(C)F)C2=O)C#N)C[C@H](C)[C@H]1OC |r,t:15|
BDBM150720 CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3COCCO3)C2=O)C#N)C[C@@H]1C |r,t:16|
BDBM150712 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CCC3COC3)C2=O)C#N)C[C@H]1C |r,t:17|
BDBM150707 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@H]3CCCO3)C2=O)C#N)C[C@H]1C |r,t:17|
BDBM150714 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@@H]3COCCO3)C2=O)C#N)C[C@H]1C |r,t:17|
BDBM150715 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@H]3COCCO3)C2=O)C#N)C[C@H]1C |r,t:17|
BDBM150708 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@@H]3CCCO3)C2=O)C#N)C[C@H]1C |r,t:17|
BDBM150716 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3(F)CCOCC3)C2=O)C#N)C[C@H]1C |r,t:17|
BDBM150717 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ccncn3)C2=O)C#N)C[C@H]1C |r,t:17|
BDBM150709 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC3CCOCC3)C2=O)C#N)C[C@H]1C |r,t:17|
BDBM150710 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@]22N=C(N)N(CC(C)(C)F)C2=O)C#N)C[C@H]1C |r,t:17|
BDBM47353 CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r|
BDBM50280646 COc1cc2C\C(=C/C3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
BDBM50398261 Cc1cc(cn(C)c1=O)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1 |t:11|
BDBM50398262 COc1c(C)cc(nc1C)C1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncnc1 |t:12|
BDBM50398263 NC1=N[C@@](c2cc(F)cc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F |r,t:1|
BDBM50398264 NC1=N[C@@](c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)F |r,t:1|
BDBM50398265 NC1=N[C@](c2cccc(F)c12)(c1ccncc1)c1cccc(c1)-c1cncnc1 |r,t:1|
BDBM50398267 CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)C#CC1CC1 |r,t:12|
BDBM50398277 NC1=N[C@](c2cccc(F)c12)(c1ccnc(c1)C(F)(F)F)c1ccc(F)c(c1)-c1cncnc1 |r,t:1|
BDBM50398279 NC1=NC(c2cccc(F)c12)(c1cccc(c1)-c1cncnc1)c1ccnc(c1)C(F)(F)F |t:1|
BDBM50393088 CCn1cc(cc(C)c1=O)[C@@]1(N=C(N)c2c1cccc2F)c1cccc(c1)-c1cncc(c1)C#CC |r,t:12|
BDBM143218 CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
BDBM143219 CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F |r|
BDBM143221 CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2cnc(C)cn2)ccc1F |r|
BDBM143222 COc1cnc(cn1)C(=O)Nc1cc(F)c(F)c(c1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1 |r|
BDBM143223 CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(C)cn2)ccc1F |r|
BDBM143224 CN1C(=N)N[C@@](C)(CS1(=O)=O)c1c(F)ccc(NC(=O)c2ccc(F)cn2)c1F |r|
BDBM143225 CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(cs1)-c1cccc(c1)C#N |r|
BDBM143226 CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(cs1)-c1ccc(F)c(c1)C#N |r|
BDBM143227 CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1 |r|
BDBM143228 COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)N(C)C(=N)N1 |r|
BDBM165907 C[C@]1(CCSCC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:7|
BDBM165908 C[C@]1(CCSCC(N)=N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:7|
BDBM165909 C[C@]1(CCS(=O)(=O)CC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:9|
BDBM165910 C[C@]1(CCS(=O)(=O)CC(N)=N1)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:9|
BDBM165911 CC1SCC[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:7|
BDBM165912 CC1SCC[C@](C)(N=C1N)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:7|
BDBM165913 CC1C(N)=N[C@@](C)(CCS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:3|
BDBM165914 CC1C(N)=N[C@@](C)(CCS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:3|
BDBM165915 CC1C(N)=N[C@@](C)(CCS1(=O)=O)c1cc(NC(=O)c2[nH]ncc2Cl)ccc1F |r,c:3|
BDBM165916 CC1(C)C(N)=N[C@@](C)(CCS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,c:4|
BDBM165917 C[C@]1(CCS(=O)(=O)C(C)(C)C(N)=N1)c1cc(NC(=O)c2[nH]ncc2Cl)ccc1F |r,c:11|
BDBM165918 CC1(C)C(N)=N[C@@](C)(CCS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)[N+]#[C-])ccc1F |r,c:4|
BDBM165919 NC1=NC(CCS(=O)(=O)C1)(C(F)F)c1cc(NC(=O)c2ccc(cn2)[N+]#[C-])ccc1F |t:1|
BDBM165920 C[C@@]1(N=C(N)CS(=O)(=O)[C@H]2COC[C@H]12)c1cc(NC(=O)c2ccc(cn2)[N+]#[C-])ccc1F |r,t:2|
BDBM50078320 [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)C(F)F)c1ccc(F)cc1F |r,c:5|
BDBM50078321 [H][C@]12CSC(N)=N[C@]1(CO[C@@H](CC(C)C)C2)c1ccc(F)cc1F |r,c:5|
BDBM50078324 [H][C@]12CSC(N)=N[C@]1(CO[C@@H](COC)C2)c1ccc(F)cc1F |r,c:5|
BDBM50078349 [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1ccc(F)cc1F |r,c:5|
BDBM50081643 [H][C@@]12C[C@H](COC)OC[C@@]1(N=C(N)S[C@@H]2C)c1ccc(F)cc1F |r,t:11|
BDBM223398 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r,c:7|
BDBM223395 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(F)F)cn2)cs1 |r,c:7|
BDBM195494 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)C#N)CC1 |t:16,(4.25,-6.47,;2.92,-7.24,;1.59,-6.47,;.5,-7.56,;-.84,-6.8,;-2.38,-6.8,;-3.29,-8.04,;-4.75,-7.57,;-6.08,-8.34,;-7.42,-7.57,;-7.42,-6.03,;-6.08,-5.26,;-4.75,-6.03,;-3.29,-5.55,;-4.19,-4.3,;-3.29,-3.06,;-4.06,-1.72,;-1.82,-3.53,;-.73,-2.45,;.75,-2.84,;-1.13,-.96,;-1.82,-5.07,;-.33,-5.47,;-8.75,-5.26,;-10.09,-6.03,;-1.29,-5.71,;.05,-6.47,)|
BDBM223408 [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(cn2)C#N)cs1 |c:5|
BDBM223413 [H][C@]12CSC(N)=N[C@]1(CO[C@H](C2)C(F)(F)F)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |c:5|
BDBM210883 CO[C@@H]1[C@@H](C)CC2(Cc3ccc(Br)cc3[C@@]22N=C(C)C(N)=N2)C[C@H]1C |r,c:22,t:18|
BDBM210884 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)[N+]#[C-])C[C@H]1C |r,c:21,t:17|
BDBM210885 C[C@H]1C[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)[N+]#[C-])C[C@@H](C)[C@@H]1O |r,c:18,t:14|
BDBM210886 CO[C@H]1CC[C@@]2(Cc3ccc(Br)cc3C22N=C(C)C(N)=N2)C[C@@H]1C |r,c:21,t:17|
BDBM210887 CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)[N+]#[C-])C[C@@H]1C |r,c:20,t:16|
BDBM210888 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(F)c2)C[C@H]1C |r,c:21,t:17|
BDBM210889 CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)C[C@H]1C |r,c:21,t:17|
BDBM50131773 COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)COCC(N)=N1 |r,c:26|
BDBM50131774 C[C@]1(COCC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6|
BDBM50131775 C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 |r,c:6|
BDBM223358 [H][C@]12CSC(N)=N[C@]1(CO[C@@H](C)C2)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |c:5|
BDBM223362 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2coc(C)n2)cs1 |r,c:7|
BDBM223363 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2coc(n2)C(F)(F)F)cs1 |r,c:7|
BDBM223364 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nc(C)no2)cs1 |r,c:7|
BDBM223365 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2noc(C)n2)cs1 |r,c:7|
BDBM223366 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nc(C)oc2C)cs1 |r,c:7|
BDBM223367 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(OCC3CC3)cn2)cs1 |r,c:7|
BDBM223368 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(OC3CC3)cn2)cs1 |r,c:7|
BDBM223375 COCc1nc(co1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:29|
BDBM223376 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2coc(CC(F)(F)F)n2)cs1 |r,c:7|
BDBM223377 CC#CCn1ccc(n1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:30|
BDBM223407 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2ccc(OC(F)F)cn2)cs1 |c:7|
BDBM223409 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2coc(CF)n2)cs1 |c:7|
BDBM223410 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2ccn(n2)C(F)F)cs1 |c:7|
BDBM223411 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2ccc(cn2)C#N)cs1 |c:7|
BDBM223378 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)C2CCC2)cs1 |r,c:7|
BDBM223379 CC#CCOc1ccc(nc1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:32|
BDBM223380 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nc(co2)C(F)F)cs1 |r,c:7|
BDBM223381 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nn(cc2C)C(F)F)cs1 |r,c:7|
BDBM223412 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2nn(cc2Cl)C(F)F)cs1 |c:7|
BDBM223414 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2ccc(Cl)cn2)cs1 |c:7|
BDBM223415 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2coc(n2)C(F)F)cs1 |c:7|
BDBM223416 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2oc(C)nc2C)cs1 |c:7|
BDBM223417 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2cn(C)nc2C(F)(F)F)cs1 |c:7|
BDBM223418 CC(C)n1cnc(c1)C(=O)Nc1csc(n1)C12CO[C@@H](C)C[C@H]1CSC(N)=N2 |c:29|
BDBM223419 CC(C)Cc1cc(no1)C(=O)Nc1csc(n1)C12CO[C@@H](C)C[C@H]1CSC(N)=N2 |c:30|
BDBM223420 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2cnn(C)c2)cs1 |c:7|
BDBM223421 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2cc(C)on2)cs1 |c:7|
BDBM223422 CC(C)Cc1cc(nn1C)C(=O)Nc1csc(n1)C12CO[C@@H](C)C[C@H]1CSC(N)=N2 |c:31|
BDBM223423 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2ccncn2)cs1 |c:7|
BDBM223424 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2cc(C)no2)cs1 |c:7|
BDBM223425 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2cnc(C)cn2)cs1 |c:7|
BDBM223382 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(OC(F)F)cn2)cs1 |r,c:7|
BDBM223383 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(OC(F)F)nc2C)cs1 |r,c:7|
BDBM223384 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(OC(F)F)cc2Cl)cs1 |r,c:7|
BDBM223385 COCC(F)(F)c1cnc(cn1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:33|
BDBM223386 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC[N+]#[C-])cn2)cs1 |r,c:7|
BDBM223387 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nc(CF)oc2C)cs1 |r,c:7|
BDBM223388 COCC(F)(F)c1ccc(nc1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:33|
BDBM223426 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2cc3CCCn3n2)cs1 |c:7|
BDBM223427 CC(C)c1cc(C(=O)Nc2csc(n2)C23CO[C@@H](C)C[C@H]2CSC(N)=N3)n(C)n1 |c:26|
BDBM223428 CCc1cc(on1)C(=O)Nc1csc(n1)C12CO[C@@H](C)C[C@H]1CSC(N)=N2 |c:28|
BDBM223429 CCn1cc(cn1)C(=O)Nc1csc(n1)C12CO[C@@H](C)C[C@H]1CSC(N)=N2 |c:28|
BDBM223430 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2cc(C)n(C)n2)cs1 |c:7|
BDBM223431 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2ncnn2C)cs1 |c:7|
BDBM223432 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2cn(C)cn2)cs1 |c:7|
BDBM207625 C[C@H]1SC(N)=N[C@]2(CO[C@@H](CF)C[C@@H]12)c1ccc(F)cc1F |c:4|
BDBM223389 CCC(F)(F)Oc1ccc(nc1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:33|
BDBM223390 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)C23CC(C2)C3)cs1 |r,c:7|
BDBM223391 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)C2(CC2)C#N)cs1 |r,c:7|
BDBM223433 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2cn(C)nn2)cs1 |c:7|
BDBM223434 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2ccon2)cs1 |c:7|
BDBM223435 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)C2CC(F)(F)C2)cs1 |c:7|
BDBM223436 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2ncccn2)cs1 |c:7|
BDBM223437 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2cnn(c2)C2CC2)cs1 |c:7|
BDBM223438 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2cc(Cl)n(C)n2)cs1 |c:7|
BDBM223439 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2cnc(cn2)C2CC2)cs1 |c:7|
BDBM207626 CCOC[C@H]1C[C@H]2[C@@H](C)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:11|
BDBM207627 CC(C)OC[C@H]1C[C@H]2[C@@H](C)SC(N)=N[C@]2(CO1)c1ccc(F)cc1F |c:12|
BDBM223392 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)C2CC2)cs1 |r,c:7|
BDBM223393 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)C2(CCC2)[N+]#[C-])cs1 |r,c:7|
BDBM223394 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)C2(C)CCC2)cs1 |r,c:7|
BDBM223396 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(Cl)cn2)cs1 |r,c:7|
BDBM223440 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2cnn(c2)C(F)F)cs1 |c:7|
BDBM223441 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2ccn(n2)C2CC2)cs1 |c:7|
BDBM223442 C[C@H]1C[C@H]2CSC(N)=NC2(CO1)c1nc(NC(=O)c2ccnn2C2CC2)cs1 |c:7|
BDBM223443 CC(C)c1nc(co1)C(=O)Nc1csc(n1)C12CO[C@@H](C)C[C@H]1CSC(N)=N2 |c:29|
BDBM223322 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(F)cn2)cs1 |r,c:7|
BDBM223323 COc1cnc(cn1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:29|
BDBM223324 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(CF)cn2)cs1 |r,c:7|
BDBM223325 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(OCC(F)F)cn2)cs1 |r,c:7|
BDBM223326 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(F)cc2C)cs1 |r,c:7|
BDBM223327 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(F)cc2)cs1 |r,c:7|
BDBM223328 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(cn2)C(F)F)cs1 |r,c:7|
BDBM223329 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(cn2)C(F)(F)F)cs1 |r,c:7|
BDBM223330 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(cn2)C(F)(F)F)cs1 |r,c:7|
BDBM223331 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(F)cc2F)cs1 |r,c:7|
BDBM223332 COc1ccc(nc1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:29|
BDBM223333 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(F)(F)F)cn2)cs1 |r,c:7|
BDBM223400 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncc(OC(F)F)cc2C)cs1 |r,c:7|
BDBM223334 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(F)F)cc2)cs1 |r,c:7|
BDBM223335 CC#CCOc1cnc(cn1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:32|
BDBM223336 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cc3ccccn3n2)cs1 |r,c:7|
BDBM223337 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(C)n2)cs1 |r,c:7|
BDBM223338 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(cn2)C(F)F)cs1 |r,c:7|
BDBM223339 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OCF)cn2)cs1 |r,c:7|
BDBM223340 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2coc(n2)C2CC2)cs1 |r,c:7|
BDBM223341 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnccn2)cs1 |r,c:7|
BDBM223342 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cn(C)nc2C)cs1 |r,c:7|
BDBM223343 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cccnn2)cs1 |r,c:7|
BDBM223344 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cc(on2)C2CC2)cs1 |r,c:7|
BDBM223345 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cc(on2)C(F)(F)F)cs1 |r,c:7|
BDBM223346 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cn(cn2)C2CCC2)cs1 |r,c:7|
BDBM223347 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cc(nn2C)C2CCC2)cs1 |r,c:7|
BDBM223348 COCc1cc(no1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:29|
BDBM223349 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(=O)n(C)c2)cs1 |r,c:7|
BDBM223350 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OCC(F)F)cn2)cs1 |r,c:7|
BDBM223351 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2nc(C)oc2C(F)(F)F)cs1 |r,c:7|
BDBM223352 CCc1cc(C(=O)Nc2csc(n2)[C@]23CO[C@@H](C)C[C@H]2CSC(N)=N3)n(C)n1 |r,c:25|
BDBM223353 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnn(C)n2)cs1 |r,c:7|
BDBM223354 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cc(C)nn2C)cs1 |r,c:7|
BDBM223369 C[C@@H](F)COc1cnc(cn1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:32|
BDBM223355 CCc1nc(co1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:28|
BDBM223356 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ncn(C)n2)cs1 |r,c:7|
BDBM223357 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(C)(F)F)cn2)cs1 |r,c:7|
BDBM223359 COc1cnc(C(=O)Nc2csc(n2)[C@]23CO[C@@H](C)C[C@H]2CSC(N)=N3)c(C)n1 |r,c:26|
BDBM223360 COc1cnc(C(=O)Nc2csc(n2)[C@]23CO[C@@H](C)C[C@H]2CSC(N)=N3)c(C)c1 |r,c:26|
BDBM223361 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccc(OC(F)F)nc2)cs1 |r,c:7|
BDBM223370 C[C@H](F)COc1cnc(cn1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:32|
BDBM223371 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2cnc(OCC(C)(F)F)cn2)cs1 |r,c:7|
BDBM223372 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(CC(F)F)n2)cs1 |r,c:7|
BDBM223373 COCCn1ccc(n1)C(=O)Nc1csc(n1)[C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2 |r,c:30|
BDBM223374 C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)c1nc(NC(=O)c2ccn(CC#C)n2)cs1 |r,c:7|
BDBM224808 CC(C)(O)c1nc(ncc1F)N1C[C@H]2CSC(N)=[N]([C@H]2C1)c1cnccn1 |r,c:18|
BDBM224809 CC(C)(O)c1nc(ncc1F)N1C[C@H]2CSC(N)=N[C@]2(C1)c1ccc(F)cn1 |r,c:18|
BDBM224810 CC(C)(O)c1nc(ncc1F)N1C[C@H]2CSC(N)=N[C@]2(C1)c1cccnc1 |r,c:18|
BDBM223406 [H][C@@]12CCOC[C@@]1(N=C(N)SC2)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |t:8|
BDBM50182435 COc1ccc2C(=O)\C(Cc2c1)=C\C1CCN(Cc2ccccc2)CC1
BDBM259485 CO[C@H]1CCC2(Cc3ccc(cc3C22N=C(N)N(CC3CCCO3)C2=O)C#N)CC1 |r,wD:2.1,t:16,(6.55,-1.05,;5.78,-2.39,;4.24,-2.39,;3.47,-1.05,;1.93,-1.05,;1.16,-2.39,;.25,-3.63,;-1.21,-3.16,;-2.55,-3.93,;-3.88,-3.16,;-3.88,-1.62,;-2.55,-.85,;-1.21,-1.62,;.25,-1.14,;-1.21,-.67,;-1.21,.87,;-2.55,1.64,;.25,1.35,;1.02,2.68,;2.56,2.68,;3.47,1.44,;4.93,1.91,;4.93,3.45,;3.47,3.93,;1.16,.1,;2.7,.1,;-5.21,-.85,;-6.55,-.08,;1.93,-3.72,;3.47,-3.72,)|
BDBM259486 COCCN1C(N)=NC2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC)C#N |r,wD:18.19,21.27,c:6,(5.91,4.48,;4.37,4.48,;3.6,3.15,;2.06,3.15,;1.29,1.82,;-.25,1.82,;-1.02,3.15,;-.73,.35,;.52,-.55,;1.76,.35,;3.3,.35,;-.95,-1.03,;-2.28,-.26,;-3.62,-1.03,;-3.62,-2.57,;-2.28,-3.34,;-.95,-2.57,;.52,-3.05,;1.42,-1.8,;2.51,-.71,;4,-1.11,;4.4,-2.6,;3.31,-3.69,;1.82,-3.29,;5.88,-3,;6.28,-4.48,;-4.95,-.26,;-6.28,.51,)|
BDBM259487 CO[C@H]1CC[C@@]2(Cc3ccc(CCC4CC4)cc3[C@]22N=C(N)N(C[C@@H]3CCO3)C2=O)CC1 |r,wU:24.26,wD:5.5,18.21,2.1,t:22,(7.05,-5.07,;7.05,-3.53,;5.71,-2.76,;5.71,-1.22,;4.38,-.45,;3.05,-1.22,;2.14,-2.46,;.68,-1.99,;-.66,-2.76,;-1.99,-1.99,;-1.99,-.45,;-3.32,.32,;-4.66,-.45,;-5.99,.32,;-7.33,1.09,;-7.33,-.45,;-.66,.32,;.68,-.45,;2.14,.03,;.9,.93,;1.37,2.4,;.6,3.73,;2.91,2.4,;3.68,3.73,;5.22,3.73,;6.56,2.96,;7.33,4.3,;5.99,5.07,;3.39,.93,;4.87,.54,;3.05,-2.76,;4.38,-3.53,)|
BDBM259488 CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ncccn3)C2=O)C#N)CC[C@H]1OC |r,t:15|
BDBM259489 CC[C@@H]1C[C@@]2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@H]3CCCO3)C2=O)C#N)CC[C@H]1OC |r,t:15|
BDBM50182436 O=C1\C(Cc2cc3OCOc3cc12)=C\C1CCN(Cc2ccccc2)CC1
BDBM50182437 COc1ccc2C(=O)\C(Cc2c1)=C\C1CCN(Cc2cccc(OC)c2)CC1
BDBM50182442 Oc1cccc2C\C(=C/C3CCN(Cc4ccccc4)CC3)C(=O)c12
BDBM50182443 Oc1ccc2C(=O)\C(Cc2c1)=C\C1CCN(Cc2ccccc2)CC1