smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C[N@@H+](C)CCCC(=O)[O-])cc1C#N ZINC000701822959 954888281 /nfs/dbraw/zinc/88/82/81/954888281.db2.gz LHNGLNMVKXRJFU-UHFFFAOYSA-N 0 1 246.310 2.163 10 30 BEEEMN C#CC[N@@H+](CC(=O)[O-])C[C@H](C)CC(C)(C)C ZINC000709077574 955007469 /nfs/dbraw/zinc/00/74/69/955007469.db2.gz SWHULJVJTZHKCF-LLVKDONJSA-N 0 1 225.332 2.079 10 30 BEEEMN Cc1oc(C[NH+]2CCC(C#N)CC2)cc1C(=O)[O-] ZINC000694613031 976702029 /nfs/dbraw/zinc/70/20/29/976702029.db2.gz YSYVDRIIDUYNPF-UHFFFAOYSA-N 0 1 248.282 2.022 10 30 BEEEMN C#C[C@@H]1CCC[N@H+](Cc2csc(C(=O)[O-])c2)C1 ZINC000701805525 977040845 /nfs/dbraw/zinc/04/08/45/977040845.db2.gz VFSBWYHHIAXAIE-SNVBAGLBSA-N 0 1 249.335 2.292 10 30 BEEEMN C[C@H](C#N)CNCCc1ccc(F)cc1 ZINC000036984779 1170924280 /nfs/dbraw/zinc/92/42/80/1170924280.db2.gz FWVNPTIBEJMGDE-SNVBAGLBSA-N 0 1 206.264 2.117 10 30 BEEEMN C[C@@H](C#CC(=O)OC(C)(C)C)[C@H]1CCCO1 ZINC000685952527 538896567 /nfs/dbraw/zinc/89/65/67/538896567.db2.gz AKNPBMRXBLHKRC-WDEREUQCSA-N 0 1 224.300 2.147 10 30 BEEEMN N#CCc1ccc(O)c(Br)c1F ZINC000216658145 342834823 /nfs/dbraw/zinc/83/48/23/342834823.db2.gz BQXBGJRZRKMEQN-UHFFFAOYSA-N 0 1 230.036 2.360 10 30 BEEEMN N#C[C@@H]1CCC[C@@H]1[N@H+]1CCCSCC1 ZINC000042443910 362000824 /nfs/dbraw/zinc/00/08/24/362000824.db2.gz WTUGAHVROXHXTN-QWRGUYRKSA-N 0 1 210.346 2.118 10 30 BEEEMN N#C[C@@H]1CCC[C@@H]1N1CCCSCC1 ZINC000042443910 362000826 /nfs/dbraw/zinc/00/08/26/362000826.db2.gz WTUGAHVROXHXTN-QWRGUYRKSA-N 0 1 210.346 2.118 10 30 BEEEMN CC1(C)CO[C@H](CN[C@@H]2CCC[C@H]2C#N)C1 ZINC000602829497 349766289 /nfs/dbraw/zinc/76/62/89/349766289.db2.gz JIFTZEKMCTWZFC-SDDRHHMPSA-N 0 1 222.332 2.083 10 30 BEEEMN CNC(=N)NN=Nc1nc2ccc(C)cc2s1 ZINC000027586827 187255763 /nfs/dbraw/zinc/25/57/63/187255763.db2.gz WQRDZUDASOWRNZ-UHFFFAOYSA-N 0 1 248.315 2.138 10 30 BEEEMN CCC[C@H](CN[C@H]1CCCC[C@H]1C#N)OC ZINC000393463347 343878040 /nfs/dbraw/zinc/87/80/40/343878040.db2.gz BVINYUSVBAVCLW-XQQFMLRXSA-N 0 1 224.348 2.473 10 30 BEEEMN N#Cc1c(C2CCC2)[nH]nc1C1CCOCC1 ZINC000409439051 344461046 /nfs/dbraw/zinc/46/10/46/344461046.db2.gz GFEBXUSHKCSYRF-UHFFFAOYSA-N 0 1 231.299 2.443 10 30 BEEEMN CCCCOCCN[C@@H]1CCCC[C@H]1C#N ZINC000054826135 344471962 /nfs/dbraw/zinc/47/19/62/344471962.db2.gz CMZYTALPSGVGEW-QWHCGFSZSA-N 0 1 224.348 2.475 10 30 BEEEMN N#C[C@@H]1CCCC[C@H]1NCCOCC1CC1 ZINC000236172223 346204946 /nfs/dbraw/zinc/20/49/46/346204946.db2.gz JDQYWGLLURVHQH-QWHCGFSZSA-N 0 1 222.332 2.085 10 30 BEEEMN C[C@H]1c2ccsc2CCN1CCC=O ZINC000062540736 346269633 /nfs/dbraw/zinc/26/96/33/346269633.db2.gz FXQIPSXZGQZRGN-VIFPVBQESA-N 0 1 209.314 2.256 10 30 BEEEMN C#C[C@@H](NCCCC(=O)OCC)c1ccccc1 ZINC000196872965 348046718 /nfs/dbraw/zinc/04/67/18/348046718.db2.gz OYBOTSPGHGGSNX-CQSZACIVSA-N 0 1 245.322 2.294 10 30 BEEEMN N#C[C@H]1CCCC[C@H]1NCCOC1CCC1 ZINC000595689248 348314847 /nfs/dbraw/zinc/31/48/47/348314847.db2.gz KSRQRLMVSBBSEE-DGCLKSJQSA-N 0 1 222.332 2.227 10 30 BEEEMN CC#CCN[C@@H](C)c1sc(C)nc1C ZINC000051663398 350022048 /nfs/dbraw/zinc/02/20/48/350022048.db2.gz DAWWFCHDHMZAGW-QMMMGPOBSA-N 0 1 208.330 2.434 10 30 BEEEMN N#C[C@@H]1CCC[C@H]1N[C@H]1CCC[C@@H](C#N)C1 ZINC000336719400 351145343 /nfs/dbraw/zinc/14/53/43/351145343.db2.gz YDWWGJWQAAVTAN-MROQNXINSA-N 0 1 217.316 2.351 10 30 BEEEMN CC(C#N)C(=O)c1nscc1Br ZINC000404752810 352046250 /nfs/dbraw/zinc/04/62/50/352046250.db2.gz YCDGRZIFOJBMIU-BYPYZUCNSA-N 0 1 245.101 2.248 10 30 BEEEMN CC(C#N)C(=O)c1nscc1Br ZINC000404752812 352046382 /nfs/dbraw/zinc/04/63/82/352046382.db2.gz YCDGRZIFOJBMIU-SCSAIBSYSA-N 0 1 245.101 2.248 10 30 BEEEMN CC(C)N(C)[C@H](C)C(=O)Nc1ccccc1C#N ZINC000019846868 188281730 /nfs/dbraw/zinc/28/17/30/188281730.db2.gz ZIMUHFRWJWTFFR-LLVKDONJSA-N 0 1 245.326 2.225 10 30 BEEEMN C#C[C@H](N)c1cc(Br)ccc1F ZINC000165320817 353299195 /nfs/dbraw/zinc/29/91/95/353299195.db2.gz WQZDMZDJKXHEIY-VIFPVBQESA-N 0 1 228.064 2.221 10 30 BEEEMN N#CCc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000053994822 188259394 /nfs/dbraw/zinc/25/93/94/188259394.db2.gz LGFPPWBYBNTQBJ-UHFFFAOYSA-N 0 1 218.647 2.191 10 30 BEEEMN N#CCc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000053994822 188259395 /nfs/dbraw/zinc/25/93/95/188259395.db2.gz LGFPPWBYBNTQBJ-UHFFFAOYSA-N 0 1 218.647 2.191 10 30 BEEEMN C=C[C@H](NC)c1ccc(Br)cn1 ZINC000130800216 353366689 /nfs/dbraw/zinc/36/66/89/353366689.db2.gz FNBHAAPFDHVFKN-QMMMGPOBSA-N 0 1 227.105 2.291 10 30 BEEEMN C#CC[C@H](N)c1nc2c(s1)CCCC2 ZINC000083344882 188355951 /nfs/dbraw/zinc/35/59/51/188355951.db2.gz SNPLVADPXUTGGA-QMMMGPOBSA-N 0 1 206.314 2.045 10 30 BEEEMN C[C@H]1CN2CCCC[C@@H]2C[N@H+]1CCC(C)(C)C#N ZINC000094446042 353513464 /nfs/dbraw/zinc/51/34/64/353513464.db2.gz ZLWFFQIGVYOLMX-UONOGXRCSA-N 0 1 249.402 2.485 10 30 BEEEMN N#CC(C(=O)[C@H]1CCOC1)c1ccccc1F ZINC000049671725 181062402 /nfs/dbraw/zinc/06/24/02/181062402.db2.gz NZCZIOCNHPJGKT-ONGXEEELSA-N 0 1 233.242 2.038 10 30 BEEEMN C=CCNCC(=O)Nc1c(C)cccc1Cl ZINC000002033237 166398862 /nfs/dbraw/zinc/39/88/62/166398862.db2.gz LVVAGBXKTGFQQG-UHFFFAOYSA-N 0 1 238.718 2.363 10 30 BEEEMN N#Cc1nc(-c2ccccc2Cl)[nH]c1C#N ZINC000039616958 181166637 /nfs/dbraw/zinc/16/66/37/181166637.db2.gz MYMXAOLFNVGWJA-UHFFFAOYSA-N 0 1 228.642 2.473 10 30 BEEEMN C[C@H]1COC[C@H](C)N1Cc1ccc(CC#N)cc1 ZINC000335792101 355444368 /nfs/dbraw/zinc/44/43/68/355444368.db2.gz FPMRFZDCFZKWCQ-STQMWFEESA-N 0 1 244.338 2.362 10 30 BEEEMN C#CCN[C@H](CC)c1cccc([N+](=O)[O-])c1 ZINC000034959140 134161512 /nfs/dbraw/zinc/16/15/12/134161512.db2.gz IXURGPGYPHAKLH-GFCCVEGCSA-N 0 1 218.256 2.269 10 30 BEEEMN C[C@@H]1C[C@H](N[C@@H]2CCCC[C@@H]2C#N)[C@@H](C)O1 ZINC000384984220 356834772 /nfs/dbraw/zinc/83/47/72/356834772.db2.gz URBONONACCEKSW-VEGXAWMVSA-N 0 1 222.332 2.224 10 30 BEEEMN CC#CCN[C@H](CC)c1c(C)nn(C)c1C ZINC000119409407 134226641 /nfs/dbraw/zinc/22/66/41/134226641.db2.gz ITVWPGUTIPRBGG-GFCCVEGCSA-N 0 1 219.332 2.101 10 30 BEEEMN N#Cc1cccc(C[N@@H+]2CCC[C@H]2CCCO)c1 ZINC000052759568 358229695 /nfs/dbraw/zinc/22/96/95/358229695.db2.gz HPCKQVOIRYFEPF-HNNXBMFYSA-N 0 1 244.338 2.295 10 30 BEEEMN C[C@@H](CC#N)CN1CCN(c2ccccc2)CC1 ZINC000584620740 358287954 /nfs/dbraw/zinc/28/79/54/358287954.db2.gz VFOOHVNLBLVVDS-AWEZNQCLSA-N 0 1 243.354 2.358 10 30 BEEEMN C#CCN1CCN(c2cccc(C)c2)[C@H](C)C1 ZINC000584651836 358307139 /nfs/dbraw/zinc/30/71/39/358307139.db2.gz YJZFLGJYWKBUNG-CQSZACIVSA-N 0 1 228.339 2.139 10 30 BEEEMN COc1ccc2[nH]cc([C@H](C#N)[C@H](C)N)c2c1 ZINC000584618845 358285015 /nfs/dbraw/zinc/28/50/15/358285015.db2.gz SVBGSYFPFLTREK-GZMMTYOYSA-N 0 1 229.283 2.131 10 30 BEEEMN N#CCc1ccc(Br)c(O)c1F ZINC000306299460 359547994 /nfs/dbraw/zinc/54/79/94/359547994.db2.gz FBPNKPSXNLKJCL-UHFFFAOYSA-N 0 1 230.036 2.360 10 30 BEEEMN C#CCNCc1cc(Cl)ccc1OC ZINC000035180221 359650204 /nfs/dbraw/zinc/65/02/04/359650204.db2.gz OFUGYRYPCTWZAO-UHFFFAOYSA-N 0 1 209.676 2.071 10 30 BEEEMN N#C[C@@H]1CCC[C@@H]1NCc1[nH]nc2ccccc21 ZINC000612586174 359899392 /nfs/dbraw/zinc/89/93/92/359899392.db2.gz OZZSOCCHSMBACU-JQWIXIFHSA-N 0 1 240.310 2.345 10 30 BEEEMN CC(C)SCCN[C@H]1CCC[C@H]1C#N ZINC000336683430 365351278 /nfs/dbraw/zinc/35/12/78/365351278.db2.gz IVGJCTGFOBYHGW-QWRGUYRKSA-N 0 1 212.362 2.410 10 30 BEEEMN C=CCCCN(C)Cc1ncccc1C(=O)OC ZINC000382530546 367533208 /nfs/dbraw/zinc/53/32/08/367533208.db2.gz KJXGVARRGSYMTD-UHFFFAOYSA-N 0 1 248.326 2.266 10 30 BEEEMN CC(C)(C)OCCN[C@@H]1CCCC[C@@H]1C#N ZINC000308514770 370142640 /nfs/dbraw/zinc/14/26/40/370142640.db2.gz UBPHYBXFSMYZDR-VXGBXAGGSA-N 0 1 224.348 2.473 10 30 BEEEMN N#C[C@@H]1CCC[C@@H]1NCCOCc1ccccc1 ZINC000390110819 371187478 /nfs/dbraw/zinc/18/74/78/371187478.db2.gz WSXSUUCWIUAABM-GJZGRUSLSA-N 0 1 244.338 2.485 10 30 BEEEMN N#Cc1c[nH]c2ccnc(Br)c12 ZINC000095919798 371357437 /nfs/dbraw/zinc/35/74/37/371357437.db2.gz LIUDWFPZMNBKLT-UHFFFAOYSA-N 0 1 222.045 2.197 10 30 BEEEMN CCCN1CCN([C@@H]2CCCC[C@H]2C#N)CC1 ZINC000037146445 169203672 /nfs/dbraw/zinc/20/36/72/169203672.db2.gz UXVMZCZXIYDAPS-UONOGXRCSA-N 0 1 235.375 2.096 10 30 BEEEMN C[C@@H]1COC[C@H](C)N1CCC(C)(C)C#N ZINC000119682289 384942803 /nfs/dbraw/zinc/94/28/03/384942803.db2.gz YNFLPRYJTUZAEI-PHIMTYICSA-N 0 1 210.321 2.035 10 30 BEEEMN CC(C)(C)OCCN[C@H]1CCC[C@@H]1C#N ZINC000336757294 386581752 /nfs/dbraw/zinc/58/17/52/386581752.db2.gz JZUKRKIRZVMWDA-MNOVXSKESA-N 0 1 210.321 2.083 10 30 BEEEMN C/[N+]([O-])=C/c1ccc(C(F)(F)F)cc1 ZINC000575349455 386722048 /nfs/dbraw/zinc/72/20/48/386722048.db2.gz OHOVWQNOFQYNRL-MLPAPPSSSA-N 0 1 204.171 2.156 10 30 BEEEMN CCOC(=O)c1ccc(C#N)c(O)c1C(F)F ZINC000575388102 386958125 /nfs/dbraw/zinc/95/81/25/386958125.db2.gz WEAMLXDEAMGJPX-UHFFFAOYSA-N 0 1 241.193 2.378 10 30 BEEEMN N#CCc1cc(C#N)c(O)c(C(F)F)c1 ZINC000575644137 387871059 /nfs/dbraw/zinc/87/10/59/387871059.db2.gz WCJHJKJDBLIFAA-UHFFFAOYSA-N 0 1 208.167 2.268 10 30 BEEEMN Cc1cc(C#N)cc(O)c1Br ZINC000260110642 388724870 /nfs/dbraw/zinc/72/48/70/388724870.db2.gz NTUFRRNYVVKRNK-UHFFFAOYSA-N 0 1 212.046 2.335 10 30 BEEEMN C[C@@H]1[C@@H](O)CCCN1Cc1ccc(C#N)cc1F ZINC000295049349 398104181 /nfs/dbraw/zinc/10/41/81/398104181.db2.gz PHVLSHJHEWXADC-YGRLFVJLSA-N 0 1 248.301 2.043 10 30 BEEEMN COC1CCN([C@H]2CCCC[C@H]2C#N)CC1 ZINC000037266320 174030355 /nfs/dbraw/zinc/03/03/55/174030355.db2.gz JSSQSKPKKKRTOC-AAEUAGOBSA-N 0 1 222.332 2.180 10 30 BEEEMN COc1ccc(NC2(C#N)CCN(C)CC2)cc1 ZINC000037936572 175149274 /nfs/dbraw/zinc/14/92/74/175149274.db2.gz CIMRDVAWPHJTKA-UHFFFAOYSA-N 0 1 245.326 2.095 10 30 BEEEMN C[C@H]1CN([C@@H]2CCCC[C@@H]2C#N)CCCO1 ZINC000061918425 177275346 /nfs/dbraw/zinc/27/53/46/177275346.db2.gz HVBOCMYVVMZVSS-YNEHKIRRSA-N 0 1 222.332 2.180 10 30 BEEEMN C=CCCCN(C)CCCS(=O)(=O)C(C)C ZINC000121285511 534706275 /nfs/dbraw/zinc/70/62/75/534706275.db2.gz CLBLZMQREGWJNF-UHFFFAOYSA-N 0 1 247.404 2.098 10 30 BEEEMN C=CCCCN(C)[C@@H](C)C(=O)OCCC ZINC000121734588 534711222 /nfs/dbraw/zinc/71/12/22/534711222.db2.gz HLLGGTVFTSKWTK-NSHDSACASA-N 0 1 213.321 2.226 10 30 BEEEMN CCO[C@H](C)C(=O)C(C#N)c1nc(C)cs1 ZINC000103635711 586168932 /nfs/dbraw/zinc/16/89/32/586168932.db2.gz JFLPBRCJKNVXML-RKDXNWHRSA-N 0 1 238.312 2.053 10 30 BEEEMN C#Cc1cccc(NC(=O)[C@H](CCC)N(C)C)c1 ZINC000156855436 641611737 /nfs/dbraw/zinc/61/17/37/641611737.db2.gz LKBDBVZWSPJIJU-AWEZNQCLSA-N 0 1 244.338 2.337 10 30 BEEEMN C#CCCNCc1csc(-c2ccccn2)n1 ZINC000070245444 643006418 /nfs/dbraw/zinc/00/64/18/643006418.db2.gz DIVVIPCPQFDZLO-UHFFFAOYSA-N 0 1 243.335 2.318 10 30 BEEEMN CC1(C)CC[C@H](CN[C@H]2CCC[C@H]2C#N)OC1 ZINC000711378028 712296089 /nfs/dbraw/zinc/29/60/89/712296089.db2.gz OXHGFLNJBXEQLY-XQQFMLRXSA-N 0 1 236.359 2.473 10 30 BEEEMN N#C[C@@H]1CCC[C@@H]1NC[C@H]1CCC2(CCC2)O1 ZINC000711402413 712297726 /nfs/dbraw/zinc/29/77/26/712297726.db2.gz XEHCXFIMEJSSAU-XQQFMLRXSA-N 0 1 234.343 2.370 10 30 BEEEMN N#C[C@@H]1CCCC[C@@H]1NC[C@H]1CCC=CO1 ZINC000380226011 712833120 /nfs/dbraw/zinc/83/31/20/712833120.db2.gz OFNRQECXYLWMSX-XQQFMLRXSA-N 0 1 220.316 2.351 10 30 BEEEMN N#C[C@@H]1CCCC[C@H]1NC[C@H](O)c1ccccc1 ZINC000250815396 712834611 /nfs/dbraw/zinc/83/46/11/712834611.db2.gz OKPNWVXSOHLDQZ-ZNMIVQPWSA-N 0 1 244.338 2.392 10 30 BEEEMN C[C@@H](CCC#N)[N@H+]1CCC[C@@H](CCC(=O)[O-])C1 ZINC000695693021 976801548 /nfs/dbraw/zinc/80/15/48/976801548.db2.gz XSZYBSAGVKNFEM-RYUDHWBXSA-N 0 1 238.331 2.255 10 30 BEEEMN O=C(/C=C\c1cocn1)c1cc(F)ccc1O ZINC000588578581 959338089 /nfs/dbraw/zinc/33/80/89/959338089.db2.gz DVSAYAHGPABPDF-RQOWECAXSA-N 0 1 233.198 2.415 10 30 BEEEMN C#CC[N@H+](Cc1cc(C(=O)[O-])cs1)CC1CC1 ZINC000711406406 977543617 /nfs/dbraw/zinc/54/36/17/977543617.db2.gz IEFYUBQDOSNXMS-UHFFFAOYSA-N 0 1 249.335 2.292 10 30 BEEEMN C[C@H](C#CC(=O)OC(C)(C)C)[C@@H]1CCCO1 ZINC000685952524 538896342 /nfs/dbraw/zinc/89/63/42/538896342.db2.gz AKNPBMRXBLHKRC-MNOVXSKESA-N 0 1 224.300 2.147 10 30 BEEEMN CC(C)OC[C@@H](C)N[C@H]1CCC[C@H]1C#N ZINC000308850086 136216815 /nfs/dbraw/zinc/21/68/15/136216815.db2.gz NWUUNVJQKZNWSV-WOPDTQHZSA-N 0 1 210.321 2.082 10 30 BEEEMN CCC#C[C@@H](C)N[C@H](CO)c1ccccc1 ZINC000381368568 538999292 /nfs/dbraw/zinc/99/92/92/538999292.db2.gz GWSRHGSHPJIWEW-TZMCWYRMSA-N 0 1 217.312 2.112 10 30 BEEEMN C=C(C)[C@@H](CO)N[C@@H](C)c1ccc(C)o1 ZINC000389979285 539019481 /nfs/dbraw/zinc/01/94/81/539019481.db2.gz HNRHWWGACMEOGM-WDEREUQCSA-N 0 1 209.289 2.176 10 30 BEEEMN CN=CNc1ccc(-c2c[nH]cn2)cc1 ZINC000005114043 187338247 /nfs/dbraw/zinc/33/82/47/187338247.db2.gz ATPATFRGZLKLMA-UHFFFAOYSA-N 0 1 200.245 2.147 10 30 BEEEMN N#C[C@H]1CCC[C@H]1NCCOc1ccccc1 ZINC000054827418 136372994 /nfs/dbraw/zinc/37/29/94/136372994.db2.gz CIUAJLYOKGLPKQ-TZMCWYRMSA-N 0 1 230.311 2.347 10 30 BEEEMN C=CCN(CC=C)c1cc(N)nc(C2CC2)n1 ZINC000409427975 343802304 /nfs/dbraw/zinc/80/23/04/343802304.db2.gz DIIFLKJTOVRXRV-UHFFFAOYSA-N 0 1 230.315 2.115 10 30 BEEEMN N#C[C@H]1CCCC[C@@H]1NCCc1ccccn1 ZINC000054823800 344457557 /nfs/dbraw/zinc/45/75/57/344457557.db2.gz AZCUAWVWLRNCFD-OCCSQVGLSA-N 0 1 229.327 2.296 10 30 BEEEMN C#CC(C)(C)NCc1ccc(C#N)s1 ZINC000135524531 344742112 /nfs/dbraw/zinc/74/21/12/344742112.db2.gz PGNSHLBLKHAVFI-UHFFFAOYSA-N 0 1 204.298 2.121 10 30 BEEEMN C=CCCCN(C)C(=O)[C@H]1CCCC[N@@H+]1CC ZINC000135667271 344842181 /nfs/dbraw/zinc/84/21/81/344842181.db2.gz XUUPIANMSVSVEI-CYBMUJFWSA-N 0 1 238.375 2.285 10 30 BEEEMN N#C[C@@H]1CCCC[C@@H]1NCCOCC1CC1 ZINC000236170063 346203848 /nfs/dbraw/zinc/20/38/48/346203848.db2.gz JDQYWGLLURVHQH-STQMWFEESA-N 0 1 222.332 2.085 10 30 BEEEMN C=CCOc1ccccc1CNCc1cn[nH]c1 ZINC000038006238 187318407 /nfs/dbraw/zinc/31/84/07/187318407.db2.gz MFNSHKHFAOVUNN-UHFFFAOYSA-N 0 1 243.310 2.264 10 30 BEEEMN N#C[C@@H]1CCCC[C@@H]1NCCO[C@@H]1CC1(F)F ZINC000595690060 348315681 /nfs/dbraw/zinc/31/56/81/348315681.db2.gz POAAZBBEKIEKOZ-GARJFASQSA-N 0 1 244.285 2.083 10 30 BEEEMN C#Cc1nc([C@H](N)C(C)(C)C)sc1C ZINC000159703599 350978093 /nfs/dbraw/zinc/97/80/93/350978093.db2.gz NQALVQDTDXEXLF-VIFPVBQESA-N 0 1 208.330 2.479 10 30 BEEEMN N#C[C@H]1CCC[C@@H]1N[C@H]1CCC[C@@H](C#N)C1 ZINC000336719401 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30 BEEEMN N#C[C@@H]1CCC[C@@H]1NC[C@@H]1CC[C@H](C2CC2)O1 ZINC000722328596 710708219 /nfs/dbraw/zinc/70/82/19/710708219.db2.gz AMRSBTYTDYSUQC-XDQVBPFNSA-N 0 1 234.343 2.226 10 30 BEEEMN N#C[C@@H]1CCCC[C@@H]1NC[C@H](O)c1ccccc1 ZINC000250815395 712834741 /nfs/dbraw/zinc/83/47/41/712834741.db2.gz OKPNWVXSOHLDQZ-KKUMJFAQSA-N 0 1 244.338 2.392 10 30 BEEEMN C#CC[N@@H+](CC(=O)[O-])C[C@@H](C)CC(C)(C)C ZINC000709077575 955007385 /nfs/dbraw/zinc/00/73/85/955007385.db2.gz SWHULJVJTZHKCF-NSHDSACASA-N 0 1 225.332 2.079 10 30 BEEEMN C[C@@H](CCC#N)[N@@H+]1Cc2ccc(C(=O)[O-])cc2C1 ZINC000695689314 976801423 /nfs/dbraw/zinc/80/14/23/976801423.db2.gz IVJVZIPKAIOTOS-JTQLQIEISA-N 0 1 244.294 2.393 10 30 BEEEMN C[C@@H](CCC#N)[N@H+]1Cc2ccc(C(=O)[O-])cc2C1 ZINC000695689314 976801429 /nfs/dbraw/zinc/80/14/29/976801429.db2.gz IVJVZIPKAIOTOS-JTQLQIEISA-N 0 1 244.294 2.393 10 30 BEEEMN C#CC[N@@H+](Cc1ccoc1C(=O)[O-])C(C)(C)C ZINC000723033688 978168461 /nfs/dbraw/zinc/16/84/61/978168461.db2.gz 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223.341 2.456 10 30 BEEEMN C=CC[C@H]1CC[N@H+](Cc2ncccc2C(=O)[O-])C1 ZINC000629366635 361014291 /nfs/dbraw/zinc/01/42/91/361014291.db2.gz QGOKYFVCVWAMGE-NSHDSACASA-N 0 1 246.310 2.178 10 30 BEEEMN NC1=C(c2nc3ccccc3s2)C(=O)CS1 ZINC000026507673 181338434 /nfs/dbraw/zinc/33/84/34/181338434.db2.gz YNGBECKTLJWONR-UHFFFAOYSA-N 0 1 248.332 2.240 10 30 BEEEMN CCOC[C@H](C)N[C@@H]1CCCC[C@H]1C#N ZINC000250505661 369537698 /nfs/dbraw/zinc/53/76/98/369537698.db2.gz MHZKNOCBMYXLSP-SDDRHHMPSA-N 0 1 210.321 2.083 10 30 BEEEMN C[C@@H](C#N)CNCc1cccc2cnccc21 ZINC000061125677 369604953 /nfs/dbraw/zinc/60/49/53/369604953.db2.gz VALXIONRMBWVIK-NSHDSACASA-N 0 1 225.295 2.484 10 30 BEEEMN C=CC[C@H](N)C(=O)c1cc(F)ccc1F ZINC000226831281 371749733 /nfs/dbraw/zinc/74/97/33/371749733.db2.gz OLMHHVMLLRKYIQ-JTQLQIEISA-N 0 1 211.211 2.051 10 30 BEEEMN CCOc1cc2c(cc1OC)[nH]cc(C#N)c2=O ZINC000038954262 372822421 /nfs/dbraw/zinc/82/24/21/372822421.db2.gz MQGQSQDWNVXHPH-UHFFFAOYSA-N 0 1 244.250 2.219 10 30 BEEEMN 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/nfs/dbraw/zinc/23/12/51/411231251.db2.gz LNDIJJAQHMYHLC-JTQLQIEISA-N 0 1 225.313 2.128 10 30 BEEEMN C=C[C@@H](C(=O)[O-])[N@@H+](C)Cc1ccc(C)s1 ZINC000652409333 411231254 /nfs/dbraw/zinc/23/12/54/411231254.db2.gz LNDIJJAQHMYHLC-JTQLQIEISA-N 0 1 225.313 2.128 10 30 BEEEMN CC[C@@H]1CC[C@@H](C#N)[C@H](N(CC)CCO)C1 ZINC000037900147 171026507 /nfs/dbraw/zinc/02/65/07/171026507.db2.gz VIZVMLKLGDELFT-FRRDWIJNSA-N 0 1 224.348 2.019 10 30 BEEEMN CC[C@]1(CCC(C)C)C(=O)NC(=O)N(O)C1=O ZINC000005923895 171211384 /nfs/dbraw/zinc/21/13/84/171211384.db2.gz YEUMGUWIUSGGRU-NSHDSACASA-N 0 1 242.275 2.127 10 30 in-vitro BEEEMN CN1CC[C@H](Nc2ccc(C#N)cc2Cl)C1 ZINC000062791050 173154227 /nfs/dbraw/zinc/15/42/27/173154227.db2.gz QSLAOIKALIMPAY-JTQLQIEISA-N 0 1 235.718 2.328 10 30 BEEEMN COCCN(C1CC1)[C@@H]1C[C@H](C)CC[C@@H]1C#N ZINC000042518258 174285684 /nfs/dbraw/zinc/28/56/84/174285684.db2.gz JWCNEHBXMSUBNN-YRGRVCCFSA-N 0 1 236.359 2.426 10 30 BEEEMN COc1ccccc1C1(C#N)CCN(C)CC1 ZINC000041048591 175320200 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