smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[S+](C)CCC(=O)/C=C/c1ccccc1 ZINC000027431669 187255706 /nfs/dbraw/zinc/25/57/06/187255706.db2.gz FFJAXCDPPUNHIH-CMDGGOBGSA-N 1 0 221.345 2.537 1 30 BFEFRO N#C[C@@H]1CC[C@@]2([NH3+])c3ccccc3CC[C@@H]2C1 ZINC000058569300 181061156 /nfs/dbraw/zinc/06/11/56/181061156.db2.gz JHFOQJCVWOWXOY-KYOSRNDESA-N 1 0 226.323 2.727 1 30 BFEFRO N#C[C@H]1CC[C@@]2([NH3+])c3ccccc3CC[C@H]2C1 ZINC000026158733 181070070 /nfs/dbraw/zinc/07/00/70/181070070.db2.gz JHFOQJCVWOWXOY-WHOFXGATSA-N 1 0 226.323 2.727 1 30 BFEFRO N#Cc1ccc2[nH]cc(CC[C@H]3CCC[NH2+]3)c2c1 ZINC000045358465 181131856 /nfs/dbraw/zinc/13/18/56/181131856.db2.gz FJVSFQXAHAIMBQ-CYBMUJFWSA-N 1 0 239.322 2.724 1 30 BFEFRO C=CC[N@@H+]1CC[C@H]2c3cccc(C#N)c3CC[C@@H]21 ZINC000026665592 166358959 /nfs/dbraw/zinc/35/89/59/166358959.db2.gz ZOXQOLDAOFYVMZ-HOTGVXAUSA-N 1 0 238.334 2.848 1 30 BFEFRO C=CC[N@H+]1C[C@H]2C[C@@]2(c2ccc(C)cc2)C1 ZINC000027552030 166361252 /nfs/dbraw/zinc/36/12/52/166361252.db2.gz WNFJMANZFHWBJK-CABCVRRESA-N 1 0 213.324 2.754 1 30 BFEFRO C[N@@H+]1CCCC[C@H]1/C=C1\CCCCC1=O ZINC000013554131 173007872 /nfs/dbraw/zinc/00/78/72/173007872.db2.gz DEYDTFXUHYVURR-IIANPFDCSA-N 1 0 207.317 2.540 1 30 BFEFRO C[N@@H+]1CCCC[C@H]1/C=C1/CCCCC1=O ZINC000013554135 173008078 /nfs/dbraw/zinc/00/80/78/173008078.db2.gz DEYDTFXUHYVURR-WEHUKYGOSA-N 1 0 207.317 2.540 1 30 BFEFRO C[N+]1(C)CCCC[C@@H]1/C=C1\CCCCC1=O ZINC000013554142 717108732 /nfs/dbraw/zinc/10/87/32/717108732.db2.gz LQBSOBUJNVJGLG-XZHRJIJLSA-N 1 0 222.352 2.685 1 30 BFEFRO CCCCCCCC[N+](C)(C)CCN(C)C ZINC000103233700 717146065 /nfs/dbraw/zinc/14/60/65/717146065.db2.gz GTTBHQJFLZRDPW-UHFFFAOYSA-N 1 0 229.432 2.985 1 30 BFEFRO CCCOCCNC1=[NH+][C@H](C)c2ccccc2N1 ZINC000029131086 169309058 /nfs/dbraw/zinc/30/90/58/169309058.db2.gz WFUZTEQWAJXXOA-LLVKDONJSA-N 1 0 247.342 2.545 1 30 BFEFRO C=CC[N@H+]1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21 ZINC000013826569 166359573 /nfs/dbraw/zinc/35/95/73/166359573.db2.gz ASEDQXVCNPLEIO-UKRRQHHQSA-N 1 0 243.350 2.670 1 30 BFEFRO C=C1CC(c2ccc(NC(N)=[NH2+])cc2)CC(=C)O1 ZINC000029210553 188233635 /nfs/dbraw/zinc/23/36/35/188233635.db2.gz NPAMVCSBTBORNF-UHFFFAOYSA-N 1 0 243.310 2.913 1 30 BFEFRO N#Cc1ccc2[nH]cc([C@H]3CC[C@H]([NH3+])C3)c2c1 ZINC000064453369 181131374 /nfs/dbraw/zinc/13/13/74/181131374.db2.gz MBZJCLUPDBZVMZ-QWRGUYRKSA-N 1 0 225.295 2.634 1 30 in-vivo BFEFRO Nc1ccccc1C(=[NH2+])Nc1ccccc1Cl ZINC000005582954 181182577 /nfs/dbraw/zinc/18/25/77/181182577.db2.gz RKFUZQOEPWRSIA-UHFFFAOYSA-N 1 0 245.713 2.959 1 30 BFEFRO CCC[NH+](CCC)[C@H]1CCn2c(C#N)ccc2C1 ZINC000013642130 169152293 /nfs/dbraw/zinc/15/22/93/169152293.db2.gz VQEFMIATWHWTNX-ZDUSSCGKSA-N 1 0 245.370 2.797 1 30 BFEFRO C=CC[N@H+]1CC[C@H]2c3cccc(OC)c3CC[C@H]21 ZINC000000004906 166357545 /nfs/dbraw/zinc/35/75/45/166357545.db2.gz ZRAGXRIXRXDXCR-DZGCQCFKSA-N 1 0 243.350 2.985 1 30 BFEFRO C=CC[N@H+]1CC[C@@H]2Cc3cccc(OC)c3C[C@H]21 ZINC000013826588 166358194 /nfs/dbraw/zinc/35/81/94/166358194.db2.gz RRAWYIITFCQESJ-UKRRQHHQSA-N 1 0 243.350 2.670 1 30 BFEFRO COc1ccc([N+](=O)Cc2ccoc2)cc1 ZINC000036387677 175050783 /nfs/dbraw/zinc/05/07/83/175050783.db2.gz URXABUOQRGOWBZ-JYRVWZFOSA-N 1 0 217.224 2.549 3 30 BFEFRO C[C@@H]1CCC/C(=C/[C@@H]2CCC[N+]2(C)C)C1=O ZINC000013554146 176061074 /nfs/dbraw/zinc/06/10/74/176061074.db2.gz BXGGCUDENGKCBU-HNCWSSJKSA-N 1 0 222.352 2.541 1 30 BFEFRO N#C[C@H]1CC[C@]2([NH3+])c3ccccc3CC[C@H]2C1 ZINC000026158741 181069539 /nfs/dbraw/zinc/06/95/39/181069539.db2.gz JHFOQJCVWOWXOY-CORIIIEPSA-N 1 0 226.323 2.727 1 30 BFEFRO N#Cc1ccc2[nH]cc([C@@H]3CC[C@@H]([NH3+])C3)c2c1 ZINC000064453371 181131579 /nfs/dbraw/zinc/13/15/79/181131579.db2.gz MBZJCLUPDBZVMZ-GHMZBOCLSA-N 1 0 225.295 2.634 1 30 in-vivo BFEFRO CCOCCCNC1=[NH+][C@@H](C)c2ccccc2N1 ZINC000029131092 170363482 /nfs/dbraw/zinc/36/34/82/170363482.db2.gz MLXCPRDCCIFANA-NSHDSACASA-N 1 0 247.342 2.545 1 30 BFEFRO CN1CCC/C1=[NH+]\CC[C@@H]1CNc2ccccc21 ZINC000026394272 173002398 /nfs/dbraw/zinc/00/23/98/173002398.db2.gz IZESAERIPQADJP-IUDBQGPFSA-N 1 0 243.354 2.710 1 30 BFEFRO CC[N+]1(CC(=O)c2cccs2)CCCCC1 ZINC000036382679 717125316 /nfs/dbraw/zinc/12/53/16/717125316.db2.gz NCUJMCDSXPQGJX-UHFFFAOYSA-N 1 0 238.376 2.951 1 30 BFEFRO C=C(C)C[N+](C)(C)c1ccccc1OC ZINC000013586875 188051774 /nfs/dbraw/zinc/05/17/74/188051774.db2.gz JKLVNYTUYUZKBJ-UHFFFAOYSA-N 1 0 206.309 2.838 1 30 BFEFRO N#C[C@H]1CC[C@@]2([NH3+])c3ccccc3CC[C@@H]2C1 ZINC000040655873 181070095 /nfs/dbraw/zinc/07/00/95/181070095.db2.gz JHFOQJCVWOWXOY-LNSITVRQSA-N 1 0 226.323 2.727 1 30 BFEFRO CCC[NH+](CCC)C(C)(C)C#CC(=O)SC ZINC000034017561 169145375 /nfs/dbraw/zinc/14/53/75/169145375.db2.gz BEXPPNNZLJYPQN-UHFFFAOYSA-N 1 0 241.400 2.780 1 30 BFEFRO C=CC[N@@H+]1CC[C@@H]2c3cccc(C#N)c3CC[C@@H]21 ZINC000026665598 166359541 /nfs/dbraw/zinc/35/95/41/166359541.db2.gz ZOXQOLDAOFYVMZ-CVEARBPZSA-N 1 0 238.334 2.848 1 30 BFEFRO C=CC[N@H+]1CC[C@@H]2c3cccc(OC)c3CC[C@@H]21 ZINC000013738284 166359582 /nfs/dbraw/zinc/35/95/82/166359582.db2.gz ZRAGXRIXRXDXCR-HIFRSBDPSA-N 1 0 243.350 2.985 1 30 BFEFRO C[NH+](C)CC#CCCC1SCCCS1 ZINC000013821685 172410590 /nfs/dbraw/zinc/41/05/90/172410590.db2.gz XYMZTNLKBNBUSL-UHFFFAOYSA-N 1 0 229.414 2.528 1 30 BFEFRO C#CC[C@H]1C[N@H+](C)CCc2cc(Cl)c(O)cc21 ZINC000027317406 187207447 /nfs/dbraw/zinc/20/74/47/187207447.db2.gz MJBXDMCRKLENIA-NSHDSACASA-N 1 0 249.741 2.640 1 30 BFEFRO [NH2+]=C(CS)NCC12CCCC(CCC1)C2 ZINC000147264671 181184152 /nfs/dbraw/zinc/18/41/52/181184152.db2.gz VZVHGADLJZBWNY-UHFFFAOYSA-N 1 0 226.389 2.634 1 30 BFEFRO C=CC[N@H+]1C[C@@H]2C[C@]2(c2ccc(C)cc2)C1 ZINC000027552033 166361621 /nfs/dbraw/zinc/36/16/21/166361621.db2.gz WNFJMANZFHWBJK-LSDHHAIUSA-N 1 0 213.324 2.754 1 30 BFEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@@]2(C)[C@H]([NH3+])C=O ZINC000085544966 560070570 /nfs/dbraw/zinc/07/05/70/560070570.db2.gz NALLLWRWJRRZFA-NSRNNXRCSA-N 1 0 247.382 2.777 1 30 biogenic,in-vitro BFEFRO C=CC[N@H+]1CC[C@@H]2Cc3cccc(OC)c3C[C@@H]21 ZINC000013826559 166358731 /nfs/dbraw/zinc/35/87/31/166358731.db2.gz RRAWYIITFCQESJ-HIFRSBDPSA-N 1 0 243.350 2.670 1 30 BFEFRO C[C@@H]1CCC/C(=C\[C@@H]2CCC[N+]2(C)C)C1=O ZINC000013554144 176062392 /nfs/dbraw/zinc/06/23/92/176062392.db2.gz BXGGCUDENGKCBU-ZEOYUPMXSA-N 1 0 222.352 2.541 1 30 BFEFRO C[N@@H+]1CCC=C(c2c[nH]c3ccc(C#N)cc23)C1 ZINC000026745903 187254565 /nfs/dbraw/zinc/25/45/65/187254565.db2.gz WVVCLAHKAJICIB-UHFFFAOYSA-N 1 0 237.306 2.758 1 30 BFEFRO N#C[C@H](c1ccccc1)[C@@H]1C[NH+]2CCC1CC2 ZINC000095588360 187288314 /nfs/dbraw/zinc/28/83/14/187288314.db2.gz GZWBPBAFHZMUEH-HUUCEWRRSA-N 1 0 226.323 2.636 1 30 BFEFRO C=CC[N@H+]1CC[C@H]2Cc3cccc(OC)c3C[C@@H]21 ZINC000013826909 166357495 /nfs/dbraw/zinc/35/74/95/166357495.db2.gz RRAWYIITFCQESJ-ZFWWWQNUSA-N 1 0 243.350 2.670 1 30 BFEFRO C=CC[N@H+]1CC[C@@H]2Cc3c(cccc3OC)C[C@@H]21 ZINC000013826549 166358142 /nfs/dbraw/zinc/35/81/42/166358142.db2.gz ASEDQXVCNPLEIO-HIFRSBDPSA-N 1 0 243.350 2.670 1 30 BFEFRO C=CC[N@H+]1CC[C@@H]2c3c(cccc3OC)CC[C@H]21 ZINC000013826494 166359722 /nfs/dbraw/zinc/35/97/22/166359722.db2.gz VRRJFCMGNMFNOE-UONOGXRCSA-N 1 0 243.350 2.985 1 30 BFEFRO CC(C)(C)[N+](=O)Cc1c[nH]c(-c2ccsc2)n1 ZINC000026282114 166518584 /nfs/dbraw/zinc/51/85/84/166518584.db2.gz KHWFYDVVMUCKEJ-CHHVJCJISA-N 1 0 249.339 2.866 1 30 BFEFRO C[N@@H+]1CCCC[C@@H]1/C=C1\CCCCC1=O ZINC000013554130 173004964 /nfs/dbraw/zinc/00/49/64/173004964.db2.gz DEYDTFXUHYVURR-HCRIHEDKSA-N 1 0 207.317 2.540 1 30 BFEFRO C=C(C)C[N+](C)(C)c1cccc(OC)c1 ZINC000013586876 717108733 /nfs/dbraw/zinc/10/87/33/717108733.db2.gz VRYWRWHOJRGRJA-UHFFFAOYSA-N 1 0 206.309 2.838 1 30 BFEFRO C[N+](C)(C)CCC#Cc1ccc2ncccc2c1 ZINC000028711893 717115935 /nfs/dbraw/zinc/11/59/35/717115935.db2.gz MCYJBKDFWKMBLZ-UHFFFAOYSA-N 1 0 239.342 2.683 1 30 in-vitro BFEFRO C=CC[NH2+][C@H](C)Cn1c2ccccc2[nH]c1=S ZINC000027635260 187371751 /nfs/dbraw/zinc/37/17/51/187371751.db2.gz HTWVWRWVRRXQFS-SNVBAGLBSA-N 1 0 247.367 2.863 1 30 BFEFRO C[S+](C)CCC(=O)Nc1ccc(Cl)cc1 ZINC000026985403 188110104 /nfs/dbraw/zinc/11/01/04/188110104.db2.gz ANUNXKMDVHFWRM-UHFFFAOYSA-O 1 0 244.767 2.547 1 30 BFEFRO C=C[C@H](C)[C@H](C(=O)c1ccccc1)[NH+](C)C ZINC000000205935 188225168 /nfs/dbraw/zinc/22/51/68/188225168.db2.gz GSXQOQKFUFVXLV-WCQYABFASA-N 1 0 217.312 2.622 3 30 BFEFRO N#C[C@@H]1CC[C@]2([NH3+])c3ccccc3CC[C@@H]2C1 ZINC000169368800 181060875 /nfs/dbraw/zinc/06/08/75/181060875.db2.gz JHFOQJCVWOWXOY-UXIGCNINSA-N 1 0 226.323 2.727 1 30 BFEFRO N#C[C@@H]1CC[C@]2([NH3+])c3ccccc3CC[C@H]2C1 ZINC000026158725 181061000 /nfs/dbraw/zinc/06/10/00/181061000.db2.gz JHFOQJCVWOWXOY-OSAQELSMSA-N 1 0 226.323 2.727 1 30 BFEFRO N#Cc1ccc2[nH]cc([C@H]3CC[C@@H]([NH3+])C3)c2c1 ZINC000064453373 181131814 /nfs/dbraw/zinc/13/18/14/181131814.db2.gz MBZJCLUPDBZVMZ-WDEREUQCSA-N 1 0 225.295 2.634 1 30 in-vivo BFEFRO [NH2+]=C(CS)Nc1cccc2c1CCCC2 ZINC000169328995 181184897 /nfs/dbraw/zinc/18/48/97/181184897.db2.gz DQKPQUYIUKBFPE-UHFFFAOYSA-N 1 0 220.341 2.884 1 30 BFEFRO O/N=C/C1CC[NH+](CCCc2ccccc2)CC1 ZINC000028971407 181826159 /nfs/dbraw/zinc/82/61/59/181826159.db2.gz XEUGRELAZPRVAO-DTQAZKPQSA-N 1 0 246.354 2.791 1 30 BFEFRO C=CC[N@H+]1CC[C@H]2c3c(cccc3OC)CC[C@H]21 ZINC000003790769 166357447 /nfs/dbraw/zinc/35/74/47/166357447.db2.gz VRRJFCMGNMFNOE-ZIAGYGMSSA-N 1 0 243.350 2.985 1 30 BFEFRO C=CC[N@H+]1CC[C@H]2Cc3c(cccc3OC)C[C@H]21 ZINC000013826565 166358231 /nfs/dbraw/zinc/35/82/31/166358231.db2.gz ASEDQXVCNPLEIO-DZGCQCFKSA-N 1 0 243.350 2.670 1 30 BFEFRO CCC(=O)/C(C)=C/[C@H]1CCCC[N+]1(C)C ZINC000013554173 168197271 /nfs/dbraw/zinc/19/72/71/168197271.db2.gz YTIWJKBYVJJKJE-HCRIHEDKSA-N 1 0 210.341 2.541 1 30 BFEFRO CN1CCC/C1=[NH+]\CC[C@H]1CNc2ccccc21 ZINC000026394275 173001594 /nfs/dbraw/zinc/00/15/94/173001594.db2.gz IZESAERIPQADJP-VVLLMFOMSA-N 1 0 243.354 2.710 1 30 BFEFRO C[N+](C)(C)/C=N\c1cccc2c1CCCC2 ZINC000017250111 177486915 /nfs/dbraw/zinc/48/69/15/177486915.db2.gz DTXRVGFSTOLKIZ-PTNGSMBKSA-N 1 0 217.336 2.931 1 30 BFEFRO C[C@H](C[N+](C)(C)C)C(=O)/C=C/c1ccccc1 ZINC000027437223 717114572 /nfs/dbraw/zinc/11/45/72/717114572.db2.gz GTBBZHDSQOQFMT-OCHBPSSRSA-N 1 0 232.347 2.611 1 30 BFEFRO N#Cc1ccc2[nH]cc(CC[C@@H]3CCC[NH2+]3)c2c1 ZINC000045358463 181131536 /nfs/dbraw/zinc/13/15/36/181131536.db2.gz FJVSFQXAHAIMBQ-ZDUSSCGKSA-N 1 0 239.322 2.724 1 30 BFEFRO N#Cc1nc2ccccc2c2nc3ccccc3n21 ZINC000001515882 181169510 /nfs/dbraw/zinc/16/95/10/181169510.db2.gz ACFTUKAXDUOFKW-UHFFFAOYSA-N 1 0 244.257 2.907 1 30 BFEFRO Nc1ccccc1C(=[NH2+])Nc1ccc(Cl)cc1 ZINC000005582957 181182520 /nfs/dbraw/zinc/18/25/20/181182520.db2.gz CGJRUFXWBGNNJB-UHFFFAOYSA-N 1 0 245.713 2.959 1 30 BFEFRO ONC=[NH+]c1ccc(Cc2ccccc2)cc1 ZINC000049833014 183172026 /nfs/dbraw/zinc/17/20/26/183172026.db2.gz DLGSCKSKWYCGOZ-UHFFFAOYSA-N 1 0 226.279 2.916 1 30 BFEFRO C=CC[N@H+]1C[C@H]2c3c(cccc3OC)CC[C@H]21 ZINC000013826921 166362023 /nfs/dbraw/zinc/36/20/23/166362023.db2.gz FLYJXYQYBLPWIJ-CHWSQXEVSA-N 1 0 229.323 2.595 1 30 BFEFRO COc1ccc([N+](=O)Cc2ccco2)cc1 ZINC000036387680 175050762 /nfs/dbraw/zinc/05/07/62/175050762.db2.gz ALZQDLRFHCXPPQ-LCYFTJDESA-N 1 0 217.224 2.549 3 30 BFEFRO C#CC[NH2+][C@@H](CC)Cc1ccc(SC)cc1 ZINC000048998366 166191419 /nfs/dbraw/zinc/19/14/19/166191419.db2.gz LQQBIFPYEKWTOI-ZDUSSCGKSA-N 1 0 233.380 2.952 1 30 in-vivo BFEFRO CCCCCCCC(=O)OCC[N+](C)(C)C ZINC000085589858 571785529 /nfs/dbraw/zinc/78/55/29/571785529.db2.gz AKYPZHWYYXDGEW-UHFFFAOYSA-N 1 0 230.372 2.596 1 30 endogenous,in-man BFEFRO N#C[C@@H]1CC[C@@]2([NH3+])c3ccccc3CC[C@H]2C1 ZINC000026158720 181060901 /nfs/dbraw/zinc/06/09/01/181060901.db2.gz JHFOQJCVWOWXOY-ZLDLUXBVSA-N 1 0 226.323 2.727 1 30 BFEFRO C=CCn1cc[n+](Cc2cc3ccccc3o2)c1 ZINC000096930245 188583900 /nfs/dbraw/zinc/58/39/00/188583900.db2.gz WIBFSKMWTDTFGF-UHFFFAOYSA-N 1 0 239.298 2.756 1 30 BFEFRO CCC[NH+](CCC)[C@@H]1CCn2c(C#N)ccc2C1 ZINC000013642127 169151489 /nfs/dbraw/zinc/15/14/89/169151489.db2.gz VQEFMIATWHWTNX-CYBMUJFWSA-N 1 0 245.370 2.797 1 30 BFEFRO CCCOCCNC1=[NH+][C@@H](C)c2ccccc2N1 ZINC000029131088 169308501 /nfs/dbraw/zinc/30/85/01/169308501.db2.gz WFUZTEQWAJXXOA-NSHDSACASA-N 1 0 247.342 2.545 1 30 BFEFRO C=CC[N@H+]1CC[C@H]2c3c(cccc3OC)CC[C@@H]21 ZINC000013826492 166358292 /nfs/dbraw/zinc/35/82/92/166358292.db2.gz VRRJFCMGNMFNOE-KGLIPLIRSA-N 1 0 243.350 2.985 1 30 BFEFRO C=CC[N@H+]1CC[C@H]2c3cc(O)ccc3C[C@@H]1[C@H]2C ZINC000027555677 166359412 /nfs/dbraw/zinc/35/94/12/166359412.db2.gz ZOJJMIHMCCDEFD-SGIREYDYSA-N 1 0 243.350 2.928 1 30 BFEFRO C[N@@H+]1CCCC[C@@H]1/C=C1/CCCCC1=O ZINC000013554134 173005053 /nfs/dbraw/zinc/00/50/53/173005053.db2.gz DEYDTFXUHYVURR-NLYDNYMLSA-N 1 0 207.317 2.540 1 30 BFEFRO C[C@H]1CCC/C(=C\[C@@H]2CCC[N+]2(C)C)C1=O ZINC000013554145 177069353 /nfs/dbraw/zinc/06/93/53/177069353.db2.gz BXGGCUDENGKCBU-IPLAKBNRSA-N 1 0 222.352 2.541 1 30 BFEFRO N#C[C@@H](c1ccccc1)[C@@H]1C[NH+]2CCC1CC2 ZINC000095588361 188146526 /nfs/dbraw/zinc/14/65/26/188146526.db2.gz GZWBPBAFHZMUEH-LSDHHAIUSA-N 1 0 226.323 2.636 1 30 BFEFRO N#C[C@H]1CC[C@]2([NH3+])c3ccccc3CC[C@@H]2C1 ZINC000013832005 181069773 /nfs/dbraw/zinc/06/97/73/181069773.db2.gz JHFOQJCVWOWXOY-NJZAAPMLSA-N 1 0 226.323 2.727 1 30 BFEFRO C=CC[N@H+]1CC[C@@H]2c3c(cccc3OC)CC[C@@H]21 ZINC000013826496 166358666 /nfs/dbraw/zinc/35/86/66/166358666.db2.gz VRRJFCMGNMFNOE-KBPBESRZSA-N 1 0 243.350 2.985 1 30 BFEFRO C=CC[N@H+]1CC[C@H]2Cc3c(cccc3OC)C[C@@H]21 ZINC000013826567 166359049 /nfs/dbraw/zinc/35/90/49/166359049.db2.gz ASEDQXVCNPLEIO-ZFWWWQNUSA-N 1 0 243.350 2.670 1 30 BFEFRO CCOCCCNC1=[NH+][C@H](C)c2ccccc2N1 ZINC000029131090 170363944 /nfs/dbraw/zinc/36/39/44/170363944.db2.gz MLXCPRDCCIFANA-LLVKDONJSA-N 1 0 247.342 2.545 1 30 BFEFRO C[NH+](C)C[C@H]1C[C@@H]1c1c[nH]c2cccc(C#N)c21 ZINC000013673557 172498328 /nfs/dbraw/zinc/49/83/28/172498328.db2.gz BKQSBMKFNNGLCD-NEPJUHHUSA-N 1 0 239.322 2.705 1 30 BFEFRO C[N@@H+]1CCC[C@H]1/C=C1\CCc2ccccc2C1=O ZINC000013554148 173047447 /nfs/dbraw/zinc/04/74/47/173047447.db2.gz REQALFQZLCDGAX-CMPYXILNSA-N 1 0 241.334 2.836 1 30 BFEFRO C=CC[NH+]1CCC(C#N)(c2ccccc2)CC1 ZINC000040954470 166353339 /nfs/dbraw/zinc/35/33/39/166353339.db2.gz UOAOOCKNAFDOJC-UHFFFAOYSA-N 1 0 226.323 2.730 1 30 BFEFRO C=CC[N@H+]1CC[C@@H]2c3cccc(OC)c3CC[C@H]21 ZINC000013826504 166357574 /nfs/dbraw/zinc/35/75/74/166357574.db2.gz ZRAGXRIXRXDXCR-UKRRQHHQSA-N 1 0 243.350 2.985 1 30 BFEFRO C=CC[N@H+]1CC[C@H]2c3c(O)cccc3CC[C@@H]21 ZINC000013826533 166358288 /nfs/dbraw/zinc/35/82/88/166358288.db2.gz NLAWPJROLJRPAW-OLZOCXBDSA-N 1 0 229.323 2.682 1 30 BFEFRO C=CC[N@H+]1CC[C@H]2c3cccc(OC)c3CC[C@@H]21 ZINC000000013943 166358639 /nfs/dbraw/zinc/35/86/39/166358639.db2.gz ZRAGXRIXRXDXCR-ZFWWWQNUSA-N 1 0 243.350 2.985 1 30 BFEFRO C=CC[N@H+]1CC[C@H]2c3cccc(O)c3CC[C@@H]21 ZINC000013826535 166358674 /nfs/dbraw/zinc/35/86/74/166358674.db2.gz MHHLELSXRBTNRD-JSGCOSHPSA-N 1 0 229.323 2.682 1 30 BFEFRO CCOC(=O)c1cc(C)c(/[NH+]=C/N(C)C)c(C)c1 ZINC000101751981 170291771 /nfs/dbraw/zinc/29/17/71/170291771.db2.gz VHWHGLOGGWBFHY-OQLLNIDSSA-N 1 0 248.326 2.702 1 30 BFEFRO CN1CCC/C1=[NH+]/CCc1c[nH]c2ccccc12 ZINC000100827913 173001427 /nfs/dbraw/zinc/00/14/27/173001427.db2.gz SEBRQBWVUKIRCU-NXVVXOECSA-N 1 0 241.338 2.835 1 30 BFEFRO C[N@H+]1[C@@H]2CC[C@H]1CC(=NOCc1ccccc1)C2 ZINC000049054627 173205764 /nfs/dbraw/zinc/20/57/64/173205764.db2.gz VTNOZEZJNIVGAV-GASCZTMLSA-N 1 0 244.338 2.816 1 30 BFEFRO C[C@H]1CCC/C(=C/[C@@H]2CCC[N+]2(C)C)C1=O ZINC000013554147 177069470 /nfs/dbraw/zinc/06/94/70/177069470.db2.gz BXGGCUDENGKCBU-UYVMEVJISA-N 1 0 222.352 2.541 1 30 BFEFRO C[C@H]1[NH+]=C(NCC(F)(F)F)Nc2ccccc21 ZINC000029131322 177392234 /nfs/dbraw/zinc/39/22/34/177392234.db2.gz RPRLTSNWXVNRID-SSDOTTSWSA-N 1 0 243.232 2.681 1 30 BFEFRO N#Cc1ccc2[nH]cc([C@@H]3CC[C@H]([NH3+])C3)c2c1 ZINC000064453368 181131464 /nfs/dbraw/zinc/13/14/64/181131464.db2.gz MBZJCLUPDBZVMZ-MNOVXSKESA-N 1 0 225.295 2.634 1 30 in-vivo BFEFRO Nc1ccccc1C(=[NH2+])Nc1cccc(Cl)c1 ZINC000005582956 181182522 /nfs/dbraw/zinc/18/25/22/181182522.db2.gz NLJDVHOJYUCWAL-UHFFFAOYSA-N 1 0 245.713 2.959 1 30 BFEFRO C#CC[NH2+][C@H](CC)Cc1ccc(SC)cc1 ZINC000048998367 166192221 /nfs/dbraw/zinc/19/22/21/166192221.db2.gz LQQBIFPYEKWTOI-CYBMUJFWSA-N 1 0 233.380 2.952 1 30 in-vivo BFEFRO C[N+]1(C)CCCC[C@H]1/C=C1\CCCCC1=O ZINC000013554143 717108550 /nfs/dbraw/zinc/10/85/50/717108550.db2.gz LQBSOBUJNVJGLG-YLSINNKHSA-N 1 0 222.352 2.685 1 30 BFEFRO CCC[NH2+][C@@H]1CCc2c(C#N)cccc2[C@@H]1C ZINC000027749200 169283374 /nfs/dbraw/zinc/28/33/74/169283374.db2.gz CZBFFLYTWBQJJK-XHDPSFHLSA-N 1 0 228.339 2.976 1 30 BFEFRO CCCSC(NCc1ccccc1)=[NH+]C ZINC000028343377 169334922 /nfs/dbraw/zinc/33/49/22/169334922.db2.gz ZGVZSPXIGRFDAR-UHFFFAOYSA-N 1 0 222.357 2.905 1 30 BFEFRO C#CC[C@@H]1C[N@H+](C)CCc2cc(Cl)c(O)cc21 ZINC000027317409 166204852 /nfs/dbraw/zinc/20/48/52/166204852.db2.gz MJBXDMCRKLENIA-LLVKDONJSA-N 1 0 249.741 2.640 1 30 BFEFRO C(#Cc1ccccc1)CC[NH+]1CCCCC1 ZINC000013838073 166225234 /nfs/dbraw/zinc/22/52/34/166225234.db2.gz PBQQXALDAWSWMT-UHFFFAOYSA-N 1 0 213.324 2.914 1 30 BFEFRO C=CC[N@H+]1CC[C@H]2c3cc(O)ccc3C[C@@H]1[C@@H]2C ZINC000027555679 166358320 /nfs/dbraw/zinc/35/83/20/166358320.db2.gz ZOJJMIHMCCDEFD-DJSGYFEHSA-N 1 0 243.350 2.928 1 30 BFEFRO C=CC[N@H+]1CC[C@@H]2c3c(O)cccc3CC[C@@H]21 ZINC000026004509 166358375 /nfs/dbraw/zinc/35/83/75/166358375.db2.gz NLAWPJROLJRPAW-STQMWFEESA-N 1 0 229.323 2.682 1 30 BFEFRO CC(C)(C)[N+](=O)Cc1nc(-c2ccccc2)c[nH]1 ZINC000026273331 166518612 /nfs/dbraw/zinc/51/86/12/166518612.db2.gz OJLVVGNEQOKWMS-YVLHZVERSA-N 1 0 243.310 2.804 1 30 BFEFRO C[C@@H](C[N+](C)(C)C)C(=O)/C=C/c1ccccc1 ZINC000027437218 717114504 /nfs/dbraw/zinc/11/45/04/717114504.db2.gz GTBBZHDSQOQFMT-NHAQELONSA-N 1 0 232.347 2.611 1 30 BFEFRO CCC(=O)/C(C)=C/[C@@H]1CCCC[N+]1(C)C ZINC000013554172 168196951 /nfs/dbraw/zinc/19/69/51/168196951.db2.gz YTIWJKBYVJJKJE-IIANPFDCSA-N 1 0 210.341 2.541 1 30 BFEFRO C[NH+](C)C[C@@H]1C[C@H]1c1c[nH]c2ccc(C#N)cc21 ZINC000013673550 172490270 /nfs/dbraw/zinc/49/02/70/172490270.db2.gz DEMWBYUAYXJYOC-NWDGAFQWSA-N 1 0 239.322 2.705 1 30 BFEFRO