smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH2+]C1(C)C(=O)c2ccccc2C1=O 33317457 571998373 /nfs/dbraw/zinc/99/83/73/571998373.db2.gz WHWYKEUKNIVUMW-UHFFFAOYSA-N 1 2 189.214 1.044 10 10 ADCELO Oc1c(Cl)ccc2c1C[NH2+]C2 257965987 573199323 /nfs/dbraw/zinc/19/93/23/573199323.db2.gz HMJKGDBVTIARMC-UHFFFAOYSA-N 1 2 169.611 1.649 10 10 ADCELO C[NH2+][C@H](C)c1c(O)cc(F)cc1F 238328928 573270404 /nfs/dbraw/zinc/27/04/04/573270404.db2.gz UWLBCYCXBKJPLJ-RXMQYKEDSA-N 1 2 187.189 1.951 10 10 ADCELO COC(=[NH2+])Cc1ccc(O)c(O)c1 238341819 573323619 /nfs/dbraw/zinc/32/36/19/573323619.db2.gz NMJSSUYKZOUNEI-UHFFFAOYSA-N 1 2 181.191 1.264 10 10 ADCELO COC[C@H]([NH3+])c1cccc(S)c1O 238365354 573350524 /nfs/dbraw/zinc/35/05/24/573350524.db2.gz BIPXTHLKKVZXCT-ZETCQYMHSA-N 1 2 199.275 1.327 10 10 ADCELO C[C@H]([NH3+])c1cc(F)c(F)c(F)c1O 211734905 573404275 /nfs/dbraw/zinc/40/42/75/573404275.db2.gz ZCJRGOOLOZHXJG-VKHMYHEASA-N 1 2 191.152 1.829 10 10 ADCELO Cc1ccc(-c2c[nH+]ncc2N)n1C 74277136 572537251 /nfs/dbraw/zinc/53/72/51/572537251.db2.gz AVJUXXRPZHYMBC-UHFFFAOYSA-N 1 2 188.234 1.373 10 10 ADCELO C[C@@H]1CCN[C@@H](c2ccccc2O)[NH2+]1 238433944 573536511 /nfs/dbraw/zinc/53/65/11/573536511.db2.gz QYUKOTSAMODLOL-LDYMZIIASA-N 1 2 192.262 1.362 10 10 ADCELO C[C@@H]1CC[NH2+][C@@H](c2ccccc2O)N1 238433944 573536516 /nfs/dbraw/zinc/53/65/16/573536516.db2.gz QYUKOTSAMODLOL-LDYMZIIASA-N 1 2 192.262 1.362 10 10 ADCELO [NH3+]c1ccc(N2CC3(CC3)C2)cc1 86678142 573559733 /nfs/dbraw/zinc/55/97/33/573559733.db2.gz RCYPSBSMIVWWRW-UHFFFAOYSA-N 1 2 174.247 1.869 10 10 ADCELO C[C@H]1CCN1c1ccc([NH3+])cc1 86678132 573561347 /nfs/dbraw/zinc/56/13/47/573561347.db2.gz HTQXHCVUOZNMJJ-QMMMGPOBSA-N 1 2 162.236 1.867 10 10 ADCELO CO[C@@H](C)C[NH2+]c1ccc(N)cc1 145275155 573576715 /nfs/dbraw/zinc/57/67/15/573576715.db2.gz XEOVPHDQYSDROI-QMMMGPOBSA-N 1 2 180.251 1.716 10 10 ADCELO CO[C@@H](C)CNc1ccc([NH3+])cc1 145275155 573576723 /nfs/dbraw/zinc/57/67/23/573576723.db2.gz XEOVPHDQYSDROI-QMMMGPOBSA-N 1 2 180.251 1.716 10 10 ADCELO C[NH2+][C@@H](C)c1ccc([N+](=O)[O-])cc1O 238330833 573277371 /nfs/dbraw/zinc/27/73/71/573277371.db2.gz GKLJHLIZRYKOBM-LURJTMIESA-N 1 2 196.206 1.581 10 10 ADCELO C[NH2+][C@H](C)c1ccc(F)c(F)c1O 238334107 573289806 /nfs/dbraw/zinc/28/98/06/573289806.db2.gz QHEFLFUXRWRAAM-RXMQYKEDSA-N 1 2 187.189 1.951 10 10 ADCELO C[C@@H](O)[C@@H]([NH3+])c1ccc(S)cc1O 238422319 573514338 /nfs/dbraw/zinc/51/43/38/573514338.db2.gz HXMBEABSPSCFFL-MLUIRONXSA-N 1 2 199.275 1.062 10 10 ADCELO C[NH2+]Cc1cc(F)cc(Cl)c1O 107350585 573541931 /nfs/dbraw/zinc/54/19/31/573541931.db2.gz NXJRLWAPVLWZLZ-UHFFFAOYSA-N 1 2 189.617 1.904 10 10 ADCELO C[C@@H]1CCN[C@H](c2ccccc2O)[NH2+]1 238434340 573542277 /nfs/dbraw/zinc/54/22/77/573542277.db2.gz QYUKOTSAMODLOL-KCJUWKMLSA-N 1 2 192.262 1.362 10 10 ADCELO C[C@@H]1CC[NH2+][C@H](c2ccccc2O)N1 238434340 573542286 /nfs/dbraw/zinc/54/22/86/573542286.db2.gz QYUKOTSAMODLOL-KCJUWKMLSA-N 1 2 192.262 1.362 10 10 ADCELO C[C@H]1CCN[C@H](c2ccccc2O)[NH2+]1 238438985 573555786 /nfs/dbraw/zinc/55/57/86/573555786.db2.gz QYUKOTSAMODLOL-KWQFWETISA-N 1 2 192.262 1.362 10 10 ADCELO C[C@H]1CC[NH2+][C@H](c2ccccc2O)N1 238438985 573555791 /nfs/dbraw/zinc/55/57/91/573555791.db2.gz QYUKOTSAMODLOL-KWQFWETISA-N 1 2 192.262 1.362 10 10 ADCELO Cn1cc(Nc2ccc(N)c[nH+]2)cn1 86778728 573615899 /nfs/dbraw/zinc/61/58/99/573615899.db2.gz XDNJUXDNMNWBIS-UHFFFAOYSA-N 1 2 189.222 1.141 10 10 ADCELO C[C@H](O)[C@@H]([NH3+])c1ccc(S)cc1O 238466211 573649105 /nfs/dbraw/zinc/64/91/05/573649105.db2.gz HXMBEABSPSCFFL-SSDLBLMSSA-N 1 2 199.275 1.062 10 10 ADCELO C[C@@H](O)[C@H]([NH3+])c1cccc(S)c1O 238458494 573654838 /nfs/dbraw/zinc/65/48/38/573654838.db2.gz LIVCFNNLIDGWJX-XRGYYRRGSA-N 1 2 199.275 1.062 10 10 ADCELO C[C@H]1C[N@@H+](Cc2ccccc2O)CO1 238479060 573687780 /nfs/dbraw/zinc/68/77/80/573687780.db2.gz FCLGASWZFFKXSR-VIFPVBQESA-N 1 2 193.246 1.570 10 10 ADCELO Cc1ccc(O)c(C[N@@H+]2CCOC2)c1 238528172 573805968 /nfs/dbraw/zinc/80/59/68/573805968.db2.gz DESQGFBOFWDXQM-UHFFFAOYSA-N 1 2 193.246 1.490 10 10 ADCELO Cc1ccc(O)c(C[N@H+]2CCOC2)c1 238528172 573805971 /nfs/dbraw/zinc/80/59/71/573805971.db2.gz DESQGFBOFWDXQM-UHFFFAOYSA-N 1 2 193.246 1.490 10 10 ADCELO Cc1ccc2c(O)c(O)ccc2[nH+]1 238523490 573822733 /nfs/dbraw/zinc/82/27/33/573822733.db2.gz SLJQSCBAPBPYBS-UHFFFAOYSA-N 1 2 175.187 1.954 10 10 ADCELO CC(C)([NH3+])c1ccc(S)cc1O 238154366 573855004 /nfs/dbraw/zinc/85/50/04/573855004.db2.gz KDGHHMLWTMMBFR-UHFFFAOYSA-N 1 2 183.276 1.875 10 10 ADCELO CC(C)(C)[C@H]([NH3+])c1cc(O)[nH]c(=O)c1 238172828 573857758 /nfs/dbraw/zinc/85/77/58/573857758.db2.gz GAQQQUNXJDETHY-SECBINFHSA-N 1 2 196.250 1.539 10 10 ADCELO [NH3+][C@@H](CCO)c1cccc(S)c1O 238562598 573889959 /nfs/dbraw/zinc/88/99/59/573889959.db2.gz CVHCQLOSSAFXLR-ZETCQYMHSA-N 1 2 199.275 1.063 10 10 ADCELO CC(C)[C@H]([NH3+])c1cc(O)[nH]c(=O)c1 238174398 573897771 /nfs/dbraw/zinc/89/77/71/573897771.db2.gz YZOXUWVXRCAPRH-VIFPVBQESA-N 1 2 182.223 1.149 10 10 ADCELO C/N=N/[C@H]([NH3+])C(C)C 104152608 573957377 /nfs/dbraw/zinc/95/73/77/573957377.db2.gz CCMHRQATJQJULZ-DESAVFHASA-N 1 2 115.180 1.009 10 10 ADCELO Oc1cc(O)c(-c2[nH]cc[nH+]2)cc1O 104397032 573972628 /nfs/dbraw/zinc/97/26/28/573972628.db2.gz RWSLDOWNQXSNKD-UHFFFAOYSA-N 1 2 192.174 1.194 10 10 ADCELO Oc1ccc(-c2[nH]cc[nH+]2)c(O)c1O 104467762 573990815 /nfs/dbraw/zinc/99/08/15/573990815.db2.gz GSBOKVDSCNCLME-UHFFFAOYSA-N 1 2 192.174 1.194 10 10 ADCELO Oc1ccc(-c2[nH]cc[nH+]2)cc1O 104467750 573992475 /nfs/dbraw/zinc/99/24/75/573992475.db2.gz ZYWUQNAJSOQSMK-UHFFFAOYSA-N 1 2 176.175 1.488 10 10 ADCELO Cn1cc[nH+]c1-c1cccc(O)c1O 104463564 573993038 /nfs/dbraw/zinc/99/30/38/573993038.db2.gz UYEGGWNJCNQONS-UHFFFAOYSA-N 1 2 190.202 1.498 10 10 ADCELO CCC[C@H]([NH3+])c1cc(O)[nH]c(=O)c1 238245650 574007245 /nfs/dbraw/zinc/00/72/45/574007245.db2.gz HZHMFFOJFXZNCP-ZETCQYMHSA-N 1 2 182.223 1.293 10 10 ADCELO C[C@@H]([NH3+])c1cc(S)ccc1O 104505961 574019934 /nfs/dbraw/zinc/01/99/34/574019934.db2.gz NHWUUYVRGUVMRN-RXMQYKEDSA-N 1 2 169.249 1.701 10 10 ADCELO C[C@@H]([NH3+])c1cc(F)c(F)c(F)c1O 104512398 574022505 /nfs/dbraw/zinc/02/25/05/574022505.db2.gz ZCJRGOOLOZHXJG-GSVOUGTGSA-N 1 2 191.152 1.829 10 10 ADCELO C[C@@H]([NH3+])c1cccc(S)c1O 104513580 574022899 /nfs/dbraw/zinc/02/28/99/574022899.db2.gz SDEKQKXIGFEWMZ-RXMQYKEDSA-N 1 2 169.249 1.701 10 10 ADCELO C[C@H]([NH3+])c1ccc2ncoc2c1O 214176738 571727936 /nfs/dbraw/zinc/72/79/36/571727936.db2.gz UDUSGFXKQDHRMW-YFKPBYRVSA-N 1 2 178.191 1.553 10 10 ADCELO C[C@@H]([NH3+])c1ccc2ncoc2c1O 214176798 571728396 /nfs/dbraw/zinc/72/83/96/571728396.db2.gz UDUSGFXKQDHRMW-RXMQYKEDSA-N 1 2 178.191 1.553 10 10 ADCELO C[C@@H]([NH3+])c1ccc2ocnc2c1O 214176656 571728680 /nfs/dbraw/zinc/72/86/80/571728680.db2.gz DUVDRBQCLNSIBG-RXMQYKEDSA-N 1 2 178.191 1.553 10 10 ADCELO Cc1nc2ccc(C[NH3+])c(O)c2o1 214177034 571728781 /nfs/dbraw/zinc/72/87/81/571728781.db2.gz YGXOMPOJQRSQNJ-UHFFFAOYSA-N 1 2 178.191 1.301 10 10 ADCELO C[NH2+]Cc1ccc2ocnc2c1O 214173933 571728822 /nfs/dbraw/zinc/72/88/22/571728822.db2.gz ZPRWJEQSJWNNJF-UHFFFAOYSA-N 1 2 178.191 1.253 10 10 ADCELO C[C@H]([NH3+])c1ccc2ocnc2c1O 214176604 571729269 /nfs/dbraw/zinc/72/92/69/571729269.db2.gz DUVDRBQCLNSIBG-YFKPBYRVSA-N 1 2 178.191 1.553 10 10 ADCELO Nc1ccc(CCc2c[nH]c[nH+]2)cc1 140136940 571787091 /nfs/dbraw/zinc/78/70/91/571787091.db2.gz NLPHTQCTIJOMNA-UHFFFAOYSA-N 1 2 187.246 1.777 10 10 ADCELO Nc1ccc(CCc2c[nH+]c[nH]2)cc1 140136940 571787094 /nfs/dbraw/zinc/78/70/94/571787094.db2.gz NLPHTQCTIJOMNA-UHFFFAOYSA-N 1 2 187.246 1.777 10 10 ADCELO CCOC(=[NH2+])c1cc(O)c(O)c(O)c1 140182810 571788071 /nfs/dbraw/zinc/78/80/71/571788071.db2.gz ABLUHKFOYFHHOI-UHFFFAOYSA-N 1 2 197.190 1.165 10 10 ADCELO C[C@@H]1Cc2cc(O)c(O)cc2C=[NH+]1 38173870 571833105 /nfs/dbraw/zinc/83/31/05/571833105.db2.gz VCJDVPRKYCNNOU-ZCFIWIBFSA-N 1 2 177.203 1.461 10 10 ADCELO C[C@H]1Cc2cc(O)c(O)cc2C=[NH+]1 38173872 571834768 /nfs/dbraw/zinc/83/47/68/571834768.db2.gz VCJDVPRKYCNNOU-LURJTMIESA-N 1 2 177.203 1.461 10 10 ADCELO Oc1cccc(Cn2cc[nH+]c2)c1O 38312635 571843392 /nfs/dbraw/zinc/84/33/92/571843392.db2.gz FQBZLMXHTJDUIV-UHFFFAOYSA-N 1 2 190.202 1.343 10 10 ADCELO [NH3+]C1(c2ccc3ocnc3c2O)CC1 214591155 571876848 /nfs/dbraw/zinc/87/68/48/571876848.db2.gz OXLWDYZCFGKJLG-UHFFFAOYSA-N 1 2 190.202 1.481 10 10 ADCELO [NH3+]C1(c2ccc3ncoc3c2O)CC1 214591229 571877796 /nfs/dbraw/zinc/87/77/96/571877796.db2.gz MDIPGXWZAIYAJB-UHFFFAOYSA-N 1 2 190.202 1.481 10 10 ADCELO CC(C)c1[nH]c(C=S)c[nH+]1 39103242 571887669 /nfs/dbraw/zinc/88/76/69/571887669.db2.gz XDVLZFFVDOQBKT-UHFFFAOYSA-N 1 2 154.238 1.881 10 10 ADCELO CCN(C[C@H](C)O)c1ccc([NH3+])cc1 79166822 571941561 /nfs/dbraw/zinc/94/15/61/571941561.db2.gz SQTVDLHYKBOORA-VIFPVBQESA-N 1 2 194.278 1.476 10 10 ADCELO CCN(C[C@@H](C)O)c1ccc([NH3+])cc1 79166821 571941732 /nfs/dbraw/zinc/94/17/32/571941732.db2.gz SQTVDLHYKBOORA-SECBINFHSA-N 1 2 194.278 1.476 10 10 ADCELO CCC(=O)c1ccc(O)c(C[NH3+])c1 34110669 572056036 /nfs/dbraw/zinc/05/60/36/572056036.db2.gz DMYRTWCHIIHNHP-UHFFFAOYSA-N 1 2 179.219 1.444 10 10 ADCELO [NH3+]Cc1c(O)ccc2c1CCCC2=O 34110674 572056150 /nfs/dbraw/zinc/05/61/50/572056150.db2.gz BFMJJUHGGDHNIG-UHFFFAOYSA-N 1 2 191.230 1.370 10 10 ADCELO C[NH+]1Cc2cc(O)c(O)cc2C1 34225562 572065172 /nfs/dbraw/zinc/06/51/72/572065172.db2.gz CDONILBQFJJVFZ-UHFFFAOYSA-N 1 2 165.192 1.043 10 10 ADCELO CCSCc1[nH]c[nH+]c1C 34246177 572067578 /nfs/dbraw/zinc/06/75/78/572067578.db2.gz OREQXUCQAXRGRG-UHFFFAOYSA-N 1 2 156.254 1.971 10 10 ADCELO Nc1ccc(C[N@@H+]2CCSC2)cc1 34551623 572092942 /nfs/dbraw/zinc/09/29/42/572092942.db2.gz WLHISESTWLOVMB-UHFFFAOYSA-N 1 2 194.303 1.775 10 10 ADCELO Nc1ccc(C[N@H+]2CCSC2)cc1 34551623 572092944 /nfs/dbraw/zinc/09/29/44/572092944.db2.gz WLHISESTWLOVMB-UHFFFAOYSA-N 1 2 194.303 1.775 10 10 ADCELO CC[C@@H](CO)[NH2+]c1ccc(N)cc1 35599966 572177423 /nfs/dbraw/zinc/17/74/23/572177423.db2.gz GCBHZMJBSIHWAU-VIFPVBQESA-N 1 2 180.251 1.452 10 10 ADCELO CC[C@@H](CO)Nc1ccc([NH3+])cc1 35599966 572177426 /nfs/dbraw/zinc/17/74/26/572177426.db2.gz GCBHZMJBSIHWAU-VIFPVBQESA-N 1 2 180.251 1.452 10 10 ADCELO CC[C@H](CO)[NH2+]c1ccc(N)cc1 35599968 572178909 /nfs/dbraw/zinc/17/89/09/572178909.db2.gz GCBHZMJBSIHWAU-SECBINFHSA-N 1 2 180.251 1.452 10 10 ADCELO CC[C@H](CO)Nc1ccc([NH3+])cc1 35599968 572178913 /nfs/dbraw/zinc/17/89/13/572178913.db2.gz GCBHZMJBSIHWAU-SECBINFHSA-N 1 2 180.251 1.452 10 10 ADCELO CCCC[C@H]([NH3+])c1cc(O)[nH]c(=O)c1 238221087 572375100 /nfs/dbraw/zinc/37/51/00/572375100.db2.gz YWQVWYCLIWENAO-QMMMGPOBSA-N 1 2 196.250 1.683 10 10 ADCELO C[NH+]1C=CC(=CN=NC(N)=S)C=C1 308009348 572397337 /nfs/dbraw/zinc/39/73/37/572397337.db2.gz FJYCZNKKHXFKQP-UHFFFAOYSA-N 1 2 194.263 1.539 10 10 ADCELO Oc1cc2c(cc1O)[NH2+]CCCN2 76603872 572410398 /nfs/dbraw/zinc/41/03/98/572410398.db2.gz LYUXOOQKJNBDSI-UHFFFAOYSA-N 1 2 180.207 1.325 10 10 ADCELO CCCC[C@@H]([NH3+])c1cc(O)[nH]c(=O)c1 238793340 572414567 /nfs/dbraw/zinc/41/45/67/572414567.db2.gz YWQVWYCLIWENAO-MRVPVSSYSA-N 1 2 196.250 1.683 10 10 ADCELO CN(C)C1=CC(C(=O)N=N)=CC[NH2+]1 308037022 572468085 /nfs/dbraw/zinc/46/80/85/572468085.db2.gz XPYBCWKXHAMCNZ-RHLGHSRWSA-N 1 2 180.211 1.307 10 10 ADCELO C[NH+](C)C1=CC(C(=O)N=N)=CCN1 308037022 572468082 /nfs/dbraw/zinc/46/80/82/572468082.db2.gz XPYBCWKXHAMCNZ-RHLGHSRWSA-N 1 2 180.211 1.307 10 10 ADCELO CCn1c[nH+]c2cc(O)c(O)cc21 45238264 572521734 /nfs/dbraw/zinc/52/17/34/572521734.db2.gz YLBKOJUVDCMRBV-UHFFFAOYSA-N 1 2 178.191 1.467 10 10 ADCELO C[NH2+]Cc1ccc2nc(C)oc2c1O 214678476 572586709 /nfs/dbraw/zinc/58/67/09/572586709.db2.gz FKFAIEVBVYQUQS-UHFFFAOYSA-N 1 2 192.218 1.561 10 10 ADCELO C[C@@H]([NH2+]N(C)C)c1c(O)cccc1O 235202006 572684573 /nfs/dbraw/zinc/68/45/73/572684573.db2.gz MXEZCNZWCOPWPV-SSDOTTSWSA-N 1 2 196.250 1.225 10 10 ADCELO CC1=CCC=C(C(=[NH2+])N=N)N1 307876720 572710936 /nfs/dbraw/zinc/71/09/36/572710936.db2.gz VNSARWIGKWIBTK-QBGIDEBTSA-N 1 2 150.185 1.208 10 10 ADCELO [NH3+][C@H]1CC(=O)c2cc(F)cc(O)c21 713749466 572780923 /nfs/dbraw/zinc/78/09/23/572780923.db2.gz OUDWPYBRGAGZMA-LURJTMIESA-N 1 2 181.166 1.118 10 10 ADCELO [NH3+][C@@H]1CC(=O)c2cc(F)cc(O)c21 713749468 572782897 /nfs/dbraw/zinc/78/28/97/572782897.db2.gz OUDWPYBRGAGZMA-ZCFIWIBFSA-N 1 2 181.166 1.118 10 10 ADCELO Oc1cc2[nH+]c3n(c2cc1O)CCC3 141638539 572790992 /nfs/dbraw/zinc/79/09/92/572790992.db2.gz OAJUENAMIGITLI-UHFFFAOYSA-N 1 2 190.202 1.394 10 10 ADCELO CN1CCC[NH2+]c2cc(O)c(O)cc21 75121491 572824173 /nfs/dbraw/zinc/82/41/73/572824173.db2.gz LPMKANUERSJHJI-UHFFFAOYSA-N 1 2 194.234 1.350 10 10 ADCELO [NH3+][C@H]1CC(=O)c2c(F)c(F)cc(O)c21 713764184 572834314 /nfs/dbraw/zinc/83/43/14/572834314.db2.gz SQAHNIXTNPRTRW-BYPYZUCNSA-N 1 2 199.156 1.257 10 10 ADCELO [NH3+][C@@H]1CC(=O)c2c(F)c(F)cc(O)c21 713764191 572834487 /nfs/dbraw/zinc/83/44/87/572834487.db2.gz SQAHNIXTNPRTRW-SCSAIBSYSA-N 1 2 199.156 1.257 10 10 ADCELO [NH3+][C@H]1CC(=O)c2c(F)cc(F)c(O)c21 713772675 572896849 /nfs/dbraw/zinc/89/68/49/572896849.db2.gz GLFNCTWCPBCYSE-YFKPBYRVSA-N 1 2 199.156 1.257 10 10 ADCELO [NH3+][C@@H]1CC(=O)c2c(F)cc(F)c(O)c21 713772673 572897184 /nfs/dbraw/zinc/89/71/84/572897184.db2.gz GLFNCTWCPBCYSE-RXMQYKEDSA-N 1 2 199.156 1.257 10 10 ADCELO [NH3+]Cc1c(O)cc(F)c(F)c1F 75926759 572921281 /nfs/dbraw/zinc/92/12/81/572921281.db2.gz WLWVVAPDZCPYLF-UHFFFAOYSA-N 1 2 177.125 1.268 10 10 ADCELO [NH3+][C@H]1COc2cc(F)c(F)c(O)c21 713785214 572943126 /nfs/dbraw/zinc/94/31/26/572943126.db2.gz SDBCBENXXXNEJB-BYPYZUCNSA-N 1 2 187.145 1.063 10 10 ADCELO [NH3+][C@@H]1COc2cc(F)c(F)c(O)c21 713785216 572943608 /nfs/dbraw/zinc/94/36/08/572943608.db2.gz SDBCBENXXXNEJB-SCSAIBSYSA-N 1 2 187.145 1.063 10 10 ADCELO CC(=O)OCC[NH2+]c1ccc(N)cc1 238146449 572949859 /nfs/dbraw/zinc/94/98/59/572949859.db2.gz OASBVZAGALYCAY-UHFFFAOYSA-N 1 2 194.234 1.244 10 10 ADCELO Cc1ccc(O)c(Cn2cc[nH+]c2)c1 59520718 572974106 /nfs/dbraw/zinc/97/41/06/572974106.db2.gz GLILVIZJVARRNX-UHFFFAOYSA-N 1 2 188.230 1.945 10 10 ADCELO Cc1cc([C@@H](C)[NH3+])c(O)c([N+](=O)[O-])c1 104525676 572995905 /nfs/dbraw/zinc/99/59/05/572995905.db2.gz IZPGGAWVFLWEAL-ZCFIWIBFSA-N 1 2 196.206 1.629 10 10 ADCELO C[NH2+][C@H](C)c1cc(F)cc(F)c1O 104526057 572996734 /nfs/dbraw/zinc/99/67/34/572996734.db2.gz LCQDXAXPRAWXBE-RXMQYKEDSA-N 1 2 187.189 1.951 10 10 ADCELO CC[NH2+]c1cc(O)c(O)cc1C 238251935 573006586 /nfs/dbraw/zinc/00/65/86/573006586.db2.gz QCKSHCGIGULQLK-UHFFFAOYSA-N 1 2 167.208 1.838 10 10 ADCELO CC[C@H](O)Nc1ccc([NH3+])cc1 113849310 573034483 /nfs/dbraw/zinc/03/44/83/573034483.db2.gz YBACFLGULMZMOV-VIFPVBQESA-N 1 2 166.224 1.409 10 10 ADCELO CO[C@H](C)Nc1ccc([NH3+])cc1 113854055 573034892 /nfs/dbraw/zinc/03/48/92/573034892.db2.gz ZLWWTFCPEUKVAP-SSDOTTSWSA-N 1 2 166.224 1.673 10 10 ADCELO CO[C@@H](C)Nc1ccc([NH3+])cc1 113854054 573036029 /nfs/dbraw/zinc/03/60/29/573036029.db2.gz ZLWWTFCPEUKVAP-ZETCQYMHSA-N 1 2 166.224 1.673 10 10 ADCELO CC[C@@H](O)Nc1ccc([NH3+])cc1 113849307 573039044 /nfs/dbraw/zinc/03/90/44/573039044.db2.gz YBACFLGULMZMOV-SECBINFHSA-N 1 2 166.224 1.409 10 10 ADCELO CCN(c1ccc([NH3+])cc1)[C@@H](C)O 114025871 573049194 /nfs/dbraw/zinc/04/91/94/573049194.db2.gz BMMSRJQTOJOOBW-MRVPVSSYSA-N 1 2 180.251 1.433 10 10 ADCELO CCN(c1ccc([NH3+])cc1)[C@H](C)O 114025874 573053917 /nfs/dbraw/zinc/05/39/17/573053917.db2.gz BMMSRJQTOJOOBW-QMMMGPOBSA-N 1 2 180.251 1.433 10 10 ADCELO [NH3+]c1ccc(N2CC=CC2)cc1 114612824 573098920 /nfs/dbraw/zinc/09/89/20/573098920.db2.gz SCFMSWWOILOHCW-UHFFFAOYSA-N 1 2 160.220 1.645 10 10 ADCELO CCSCc1[nH]c[nH+]c1N 257941168 573101781 /nfs/dbraw/zinc/10/17/81/573101781.db2.gz QTAYCKFKPFUHOO-UHFFFAOYSA-N 1 2 157.242 1.245 10 10 ADCELO Nc1ccc(C[NH2+]CC(F)F)cc1 147834797 573143149 /nfs/dbraw/zinc/14/31/49/573143149.db2.gz RMVQIIXYXVWHCB-UHFFFAOYSA-N 1 2 186.205 1.624 10 10 ADCELO C[C@H]([NH2+]N(C)C)c1c(O)cccc1O 235507196 573161056 /nfs/dbraw/zinc/16/10/56/573161056.db2.gz MXEZCNZWCOPWPV-ZETCQYMHSA-N 1 2 196.250 1.225 10 10 ADCELO [NH3+]C1(c2cc([N+](=O)[O-])ccc2O)CC1 257971002 573211302 /nfs/dbraw/zinc/21/13/02/573211302.db2.gz CUFIGWGAQWQVNV-UHFFFAOYSA-N 1 2 194.190 1.248 10 10 ADCELO C[NH2+][C@@H](C)c1c(F)ccc(F)c1O 238322271 573228437 /nfs/dbraw/zinc/22/84/37/573228437.db2.gz MIPZBTXQYCIVRL-YFKPBYRVSA-N 1 2 187.189 1.951 10 10 ADCELO C[NH2+][C@@H](C)c1c(O)cc(F)cc1F 238322375 573232037 /nfs/dbraw/zinc/23/20/37/573232037.db2.gz UWLBCYCXBKJPLJ-YFKPBYRVSA-N 1 2 187.189 1.951 10 10 ADCELO C[C@H](CO)N(C)c1ccc([NH3+])cc1 123905096 573248577 /nfs/dbraw/zinc/24/85/77/573248577.db2.gz WHESILLMNAIHCR-MRVPVSSYSA-N 1 2 180.251 1.086 10 10 ADCELO C[NH2+][C@H](C)c1ccc([N+](=O)[O-])cc1O 238334519 573289450 /nfs/dbraw/zinc/28/94/50/573289450.db2.gz GKLJHLIZRYKOBM-ZCFIWIBFSA-N 1 2 196.206 1.581 10 10 ADCELO COC[C@@H]([NH3+])c1cc(S)ccc1O 238377627 573387787 /nfs/dbraw/zinc/38/77/87/573387787.db2.gz MWQOAHMROBXFHZ-MRVPVSSYSA-N 1 2 199.275 1.327 10 10 ADCELO COC[C@@H]([NH3+])c1cccc(S)c1O 238380995 573411208 /nfs/dbraw/zinc/41/12/08/573411208.db2.gz BIPXTHLKKVZXCT-SSDOTTSWSA-N 1 2 199.275 1.327 10 10 ADCELO C[C@@H]([NH3+])c1c(O)c(F)cc(F)c1F 258045224 573476155 /nfs/dbraw/zinc/47/61/55/573476155.db2.gz KDTWRDKQEAIYJE-GSVOUGTGSA-N 1 2 191.152 1.829 10 10 ADCELO [NH3+]Cc1c(O)c(F)cc(Cl)c1F 258039113 573488673 /nfs/dbraw/zinc/48/86/73/573488673.db2.gz JOGQDMFXYGTQEM-UHFFFAOYSA-N 1 2 193.580 1.783 10 10 ADCELO C[C@@H](O)[C@@H]([NH3+])c1cc(S)ccc1O 238418495 573499435 /nfs/dbraw/zinc/49/94/35/573499435.db2.gz QACOYJDBZJISMM-MLUIRONXSA-N 1 2 199.275 1.062 10 10 ADCELO CC(C)(O)C[NH2+]c1ccc(N)cc1 83461440 573515252 /nfs/dbraw/zinc/51/52/52/573515252.db2.gz HEEWMARZQAFRMF-UHFFFAOYSA-N 1 2 180.251 1.452 10 10 ADCELO CC(C)(O)CNc1ccc([NH3+])cc1 83461440 573515258 /nfs/dbraw/zinc/51/52/58/573515258.db2.gz HEEWMARZQAFRMF-UHFFFAOYSA-N 1 2 180.251 1.452 10 10 ADCELO CC[C@](C)(O)C[NH2+]c1ccc(N)cc1 83461639 573516712 /nfs/dbraw/zinc/51/67/12/573516712.db2.gz HYFHGSHFVSQQLK-NSHDSACASA-N 1 2 194.278 1.842 10 10 ADCELO CC[C@@](C)(O)C[NH2+]c1ccc(N)cc1 83461641 573516437 /nfs/dbraw/zinc/51/64/37/573516437.db2.gz HYFHGSHFVSQQLK-LLVKDONJSA-N 1 2 194.278 1.842 10 10 ADCELO CC[C@@](C)(O)CNc1ccc([NH3+])cc1 83461641 573516440 /nfs/dbraw/zinc/51/64/40/573516440.db2.gz HYFHGSHFVSQQLK-LLVKDONJSA-N 1 2 194.278 1.842 10 10 ADCELO CC[C@](C)(O)CNc1ccc([NH3+])cc1 83461639 573516718 /nfs/dbraw/zinc/51/67/18/573516718.db2.gz HYFHGSHFVSQQLK-NSHDSACASA-N 1 2 194.278 1.842 10 10 ADCELO C[C@@H](O)[C@@H]([NH3+])c1cccc(S)c1O 238423904 573520120 /nfs/dbraw/zinc/52/01/20/573520120.db2.gz LIVCFNNLIDGWJX-SVGQVSJJSA-N 1 2 199.275 1.062 10 10 ADCELO C[NH2+]Cc1ccc(F)c(F)c1O 107333320 573527837 /nfs/dbraw/zinc/52/78/37/573527837.db2.gz BOQOHVGMAPOBKN-UHFFFAOYSA-N 1 2 173.162 1.390 10 10 ADCELO C[NH2+]Cc1cc(F)cc(F)c1O 107333316 573529809 /nfs/dbraw/zinc/52/98/09/573529809.db2.gz STTNLRYMOIBCMN-UHFFFAOYSA-N 1 2 173.162 1.390 10 10 ADCELO C[C@@H]1C[N@H+](Cc2ccccc2O)CO1 238434528 573541233 /nfs/dbraw/zinc/54/12/33/573541233.db2.gz FCLGASWZFFKXSR-SECBINFHSA-N 1 2 193.246 1.570 10 10 ADCELO C[C@@H]1C[N@@H+](Cc2ccccc2O)CO1 238434528 573541239 /nfs/dbraw/zinc/54/12/39/573541239.db2.gz FCLGASWZFFKXSR-SECBINFHSA-N 1 2 193.246 1.570 10 10 ADCELO C[C@@H]1CCN1c1ccc([NH3+])cc1 86678130 573557888 /nfs/dbraw/zinc/55/78/88/573557888.db2.gz HTQXHCVUOZNMJJ-MRVPVSSYSA-N 1 2 162.236 1.867 10 10 ADCELO CC1CN(c2ccc([NH3+])cc2)C1 86678126 573558070 /nfs/dbraw/zinc/55/80/70/573558070.db2.gz PISVGQKHUBKJHK-UHFFFAOYSA-N 1 2 162.236 1.725 10 10 ADCELO Nc1ccc([NH2+]F)cc1 95922835 573579967 /nfs/dbraw/zinc/57/99/67/573579967.db2.gz AZSDEGXYYBHUKM-UHFFFAOYSA-N 1 2 126.134 1.565 10 10 ADCELO C[C@@H](O)[C@H]([NH3+])c1ccc(S)cc1O 238457456 573600001 /nfs/dbraw/zinc/60/00/01/573600001.db2.gz HXMBEABSPSCFFL-ANLVUFKYSA-N 1 2 199.275 1.062 10 10 ADCELO [NH3+]Cc1c(O)c(F)cc(F)c1F 258070465 573623144 /nfs/dbraw/zinc/62/31/44/573623144.db2.gz UJONDPSJZMPGIB-UHFFFAOYSA-N 1 2 177.125 1.268 10 10 ADCELO C[C@@H](O)[C@H]([NH3+])c1cc(S)ccc1O 238454837 573633325 /nfs/dbraw/zinc/63/33/25/573633325.db2.gz QACOYJDBZJISMM-ANLVUFKYSA-N 1 2 199.275 1.062 10 10 ADCELO C[C@H](O)[C@@H]([NH3+])c1cc(S)ccc1O 238463659 573645465 /nfs/dbraw/zinc/64/54/65/573645465.db2.gz QACOYJDBZJISMM-SSDLBLMSSA-N 1 2 199.275 1.062 10 10 ADCELO C[C@H](O)[C@@H]([NH3+])c1cccc(S)c1O 238467169 573672921 /nfs/dbraw/zinc/67/29/21/573672921.db2.gz LIVCFNNLIDGWJX-YLWLKBPMSA-N 1 2 199.275 1.062 10 10 ADCELO CC(C)([NH3+])c1cc([N+](=O)[O-])ccc1O 258100903 573705123 /nfs/dbraw/zinc/70/51/23/573705123.db2.gz OTKRCICXFOUZQB-UHFFFAOYSA-N 1 2 196.206 1.494 10 10 ADCELO C[C@H](O)[C@H]([NH3+])c1ccc(S)cc1O 238492807 573712538 /nfs/dbraw/zinc/71/25/38/573712538.db2.gz HXMBEABSPSCFFL-CDUCUWFYSA-N 1 2 199.275 1.062 10 10 ADCELO C[C@H](O)[C@H]([NH3+])c1cccc(S)c1O 238493857 573716419 /nfs/dbraw/zinc/71/64/19/573716419.db2.gz LIVCFNNLIDGWJX-XNCJUZBTSA-N 1 2 199.275 1.062 10 10 ADCELO C[C@H](O)[C@H]([NH3+])c1cc(S)ccc1O 238489726 573732755 /nfs/dbraw/zinc/73/27/55/573732755.db2.gz QACOYJDBZJISMM-CDUCUWFYSA-N 1 2 199.275 1.062 10 10 ADCELO Nc1ccc(NCc2c[nH+]c[nH]2)cc1 84080794 573764381 /nfs/dbraw/zinc/76/43/81/573764381.db2.gz DBOWETWRTOAZJT-UHFFFAOYSA-N 1 2 188.234 1.604 10 10 ADCELO C[NH2+]Cc1cc(Cl)c(F)cc1O 108372111 573784725 /nfs/dbraw/zinc/78/47/25/573784725.db2.gz JVDVQNYUZUFFDY-UHFFFAOYSA-N 1 2 189.617 1.904 10 10 ADCELO C=C(N=[N+]=[N-])c1c[nH+]cn1C 238530451 573816050 /nfs/dbraw/zinc/81/60/50/573816050.db2.gz URKVDBWSNPYKMO-UHFFFAOYSA-N 1 2 149.157 1.701 10 10 ADCELO CC(C)(C)[C@@H]([NH3+])c1cc(O)[nH]c(=O)c1 238137825 573817815 /nfs/dbraw/zinc/81/78/15/573817815.db2.gz GAQQQUNXJDETHY-VIFPVBQESA-N 1 2 196.250 1.539 10 10 ADCELO CC(C)([NH3+])c1cccc(S)c1O 238155472 573837335 /nfs/dbraw/zinc/83/73/35/573837335.db2.gz LUEQHEUGCMAWKB-UHFFFAOYSA-N 1 2 183.276 1.875 10 10 ADCELO CC(C)([NH3+])c1cc(S)ccc1O 238151150 573848708 /nfs/dbraw/zinc/84/87/08/573848708.db2.gz PMIWDTXEJFRUIC-UHFFFAOYSA-N 1 2 183.276 1.875 10 10 ADCELO Nc1ccc([NH2+]C2CC(O)C2)cc1 84421899 573883010 /nfs/dbraw/zinc/88/30/10/573883010.db2.gz NTUQVBCNCMEJNQ-UHFFFAOYSA-N 1 2 178.235 1.204 10 10 ADCELO C/N=N/[C@@H]([NH3+])C(C)C 104152610 573956410 /nfs/dbraw/zinc/95/64/10/573956410.db2.gz CCMHRQATJQJULZ-NHMFUHOKSA-N 1 2 115.180 1.009 10 10 ADCELO CCCN(CCO)c1ccc([NH3+])cc1 42452616 573956419 /nfs/dbraw/zinc/95/64/19/573956419.db2.gz GSTNTGRGVJDGCB-UHFFFAOYSA-N 1 2 194.278 1.478 10 10 ADCELO Cc1c[nH]c(-c2ccc(O)c(O)c2)[nH+]1 235858531 573964332 /nfs/dbraw/zinc/96/43/32/573964332.db2.gz WEEQYLGSOAOAED-UHFFFAOYSA-N 1 2 190.202 1.796 10 10 ADCELO CCSCc1c[nH+]c[nH]1 81914467 573973832 /nfs/dbraw/zinc/97/38/32/573973832.db2.gz WULVZVZQDPQHIO-UHFFFAOYSA-N 1 2 142.227 1.663 10 10 ADCELO CCSCc1c[nH]c[nH+]1 81914467 573973836 /nfs/dbraw/zinc/97/38/36/573973836.db2.gz WULVZVZQDPQHIO-UHFFFAOYSA-N 1 2 142.227 1.663 10 10 ADCELO Oc1cc(-c2[nH]cc[nH+]2)cc(O)c1O 104401672 573980525 /nfs/dbraw/zinc/98/05/25/573980525.db2.gz YWLRBJFSDURPMD-UHFFFAOYSA-N 1 2 192.174 1.194 10 10 ADCELO CCC[C@@H]([NH3+])c1cc(O)[nH]c(=O)c1 238233362 573992113 /nfs/dbraw/zinc/99/21/13/573992113.db2.gz HZHMFFOJFXZNCP-SSDOTTSWSA-N 1 2 182.223 1.293 10 10 ADCELO Cc1cc([N+](=O)[O-])cc([C@@H](C)[NH3+])c1O 104523759 574026217 /nfs/dbraw/zinc/02/62/17/574026217.db2.gz NYXZMIWODUNLLH-ZCFIWIBFSA-N 1 2 196.206 1.629 10 10 ADCELO CN(CCF)c1ccc([NH3+])cc1 87775875 574030429 /nfs/dbraw/zinc/03/04/29/574030429.db2.gz ALLPBRMNMYFZHL-UHFFFAOYSA-N 1 2 168.215 1.675 10 10 ADCELO [NH3+]c1ccc(N2C[C@@H]3C[C@H](C2)O3)cc1 214601315 487025855 /nfs/dbraw/zinc/02/58/55/487025855.db2.gz REARZNNEBLWPLJ-PHIMTYICSA-N 1 2 190.246 1.246 10 10 ADCELO N#[N+]C1=C2C=C(Cl)CC=C2NC1=O 238533345 487109828 /nfs/dbraw/zinc/10/98/28/487109828.db2.gz HZXHUZMVQQBCEQ-UHFFFAOYSA-N 1 2 193.593 1.311 10 10 ADCELO Cc1cccc(C[NH+]2CC(F)C2)c1O 753574522 582772873 /nfs/dbraw/zinc/77/28/73/582772873.db2.gz DIALDPUMLZSSRW-UHFFFAOYSA-N 1 2 195.237 1.854 10 10 ADCELO Cc1ccc(O)c(C[NH+]2CC(F)C2)c1 753577815 582773407 /nfs/dbraw/zinc/77/34/07/582773407.db2.gz ZZTWCFDWFNYKEN-UHFFFAOYSA-N 1 2 195.237 1.854 10 10 ADCELO C[NH+](C)Cc1ccc([N+](=O)[O-])cc1O 254620 342932426 /nfs/dbraw/zinc/93/24/26/342932426.db2.gz ATIQFVPHQYBNGQ-UHFFFAOYSA-N 1 2 196.206 1.362 10 10 ADCELO C[C@H](CO)Nc1ccc([NH3+])cc1 35600398 343133467 /nfs/dbraw/zinc/13/34/67/343133467.db2.gz GUPCYSRHCPSXJP-SSDOTTSWSA-N 1 2 166.224 1.062 10 10 ADCELO C[C@H](CO)[NH2+]c1ccc(N)cc1 35600398 343133469 /nfs/dbraw/zinc/13/34/69/343133469.db2.gz GUPCYSRHCPSXJP-SSDOTTSWSA-N 1 2 166.224 1.062 10 10 ADCELO C1=Cc2cccn2C=[NH+]N=C1 21348775 166079058 /nfs/dbraw/zinc/07/90/58/166079058.db2.gz SFBXATBJBGMDGX-UHFFFAOYSA-N 1 2 145.165 1.377 10 10 ADCELO CC(=O)c1ccc(O)c(C[NH3+])c1 34110671 166326065 /nfs/dbraw/zinc/32/60/65/166326065.db2.gz LDJXPNUOCSWUCH-UHFFFAOYSA-N 1 2 165.192 1.054 10 10 ADCELO CC(C)(CO)Nc1ccc([NH3+])cc1 35600050 166396193 /nfs/dbraw/zinc/39/61/93/166396193.db2.gz RZDWEFKRHWCBTD-UHFFFAOYSA-N 1 2 180.251 1.452 10 10 ADCELO CCCn1c[nH+]c2cc(O)c(O)cc21 77019081 167120631 /nfs/dbraw/zinc/12/06/31/167120631.db2.gz BERKNSRSOLHOAH-UHFFFAOYSA-N 1 2 192.218 1.858 10 10 ADCELO CCN(CCOC)c1ccc([NH3+])cc1 42492435 167187827 /nfs/dbraw/zinc/18/78/27/167187827.db2.gz WHSIIIMYVOVZMP-UHFFFAOYSA-N 1 2 194.278 1.742 10 10 ADCELO CC[NH2+]c1ccc(O)c(O)c1O 71452013 167310815 /nfs/dbraw/zinc/31/08/15/167310815.db2.gz LBGDZHADAMCVSD-UHFFFAOYSA-N 1 2 169.180 1.235 10 10 ADCELO CCOCC[NH2+]c1ccc(N)cc1 34498240 167392712 /nfs/dbraw/zinc/39/27/12/167392712.db2.gz AZTIXJZQJUAAGH-UHFFFAOYSA-N 1 2 180.251 1.717 10 10 ADCELO C[NH2+]Cc1cccc(Cl)c1O 39128265 168019088 /nfs/dbraw/zinc/01/90/88/168019088.db2.gz JJOKDOLYGVUQQS-UHFFFAOYSA-N 1 2 171.627 1.765 10 10 ADCELO COC(=O)CC[NH2+]c1ccc(N)cc1 41041079 168086786 /nfs/dbraw/zinc/08/67/86/168086786.db2.gz LYNLFBQWNOMNEP-UHFFFAOYSA-N 1 2 194.234 1.244 10 10 ADCELO COC(=O)[C@@H](C)Nc1ccc([NH3+])cc1 49352067 168105479 /nfs/dbraw/zinc/10/54/79/168105479.db2.gz NEBATWIVSMEUOD-SSDOTTSWSA-N 1 2 194.234 1.242 10 10 ADCELO COC(=O)[C@H](C)Nc1ccc([NH3+])cc1 49352063 168116735 /nfs/dbraw/zinc/11/67/35/168116735.db2.gz NEBATWIVSMEUOD-ZETCQYMHSA-N 1 2 194.234 1.242 10 10 ADCELO COC[C@@H](C)N(C)c1ccc([NH3+])cc1 42517337 168181495 /nfs/dbraw/zinc/18/14/95/168181495.db2.gz QQMUTCILVSXPCU-SECBINFHSA-N 1 2 194.278 1.740 10 10 ADCELO COC[C@@H](C)[NH2+]c1ccc(N)cc1 20382425 168182257 /nfs/dbraw/zinc/18/22/57/168182257.db2.gz IKSKRIGXFHSLOR-MRVPVSSYSA-N 1 2 180.251 1.716 10 10 ADCELO COC[C@@H](C)Nc1ccc([NH3+])cc1 20382425 168182260 /nfs/dbraw/zinc/18/22/60/168182260.db2.gz IKSKRIGXFHSLOR-MRVPVSSYSA-N 1 2 180.251 1.716 10 10 ADCELO COC[C@H](C)N(C)c1ccc([NH3+])cc1 42517336 168188755 /nfs/dbraw/zinc/18/87/55/168188755.db2.gz QQMUTCILVSXPCU-VIFPVBQESA-N 1 2 194.278 1.740 10 10 ADCELO COC[C@H](C)[NH2+]c1ccc(N)cc1 20382429 168189985 /nfs/dbraw/zinc/18/99/85/168189985.db2.gz IKSKRIGXFHSLOR-QMMMGPOBSA-N 1 2 180.251 1.716 10 10 ADCELO COC[C@H](C)Nc1ccc([NH3+])cc1 20382429 168189987 /nfs/dbraw/zinc/18/99/87/168189987.db2.gz IKSKRIGXFHSLOR-QMMMGPOBSA-N 1 2 180.251 1.716 10 10 ADCELO COc1c(C)cc([NH+](C)C)c(C)c1N 83230322 168222741 /nfs/dbraw/zinc/22/27/41/168222741.db2.gz XHUVMEMOELXNRR-UHFFFAOYSA-N 1 2 194.278 1.960 10 10 ADCELO COc1c(N)cc([NH+](C)C)c(C)c1C 83224809 168224671 /nfs/dbraw/zinc/22/46/71/168224671.db2.gz CPCOGPYIALXQBF-UHFFFAOYSA-N 1 2 194.278 1.960 10 10 ADCELO COc1cc(C)c([NH+](C)C)c(C)c1N 83224895 168231081 /nfs/dbraw/zinc/23/10/81/168231081.db2.gz TYRKYWNSQCWWBQ-UHFFFAOYSA-N 1 2 194.278 1.960 10 10 ADCELO COc1cc(C)c([NH+](C)C)cc1N 83224025 168231252 /nfs/dbraw/zinc/23/12/52/168231252.db2.gz RCSHZAZQCHCTJD-UHFFFAOYSA-N 1 2 180.251 1.652 10 10 ADCELO COc1cc2c(cc1N(C)C)CC[NH2+]2 82388662 168240068 /nfs/dbraw/zinc/24/00/68/168240068.db2.gz PYGDXEWOSCSLIE-UHFFFAOYSA-N 1 2 192.262 1.729 10 10 ADCELO C[C@@H](CO)Nc1ccc([NH3+])cc1 35600397 168353268 /nfs/dbraw/zinc/35/32/68/168353268.db2.gz GUPCYSRHCPSXJP-ZETCQYMHSA-N 1 2 166.224 1.062 10 10 ADCELO C[C@@H](CO)[NH2+]c1ccc(N)cc1 35600397 168353270 /nfs/dbraw/zinc/35/32/70/168353270.db2.gz GUPCYSRHCPSXJP-ZETCQYMHSA-N 1 2 166.224 1.062 10 10 ADCELO C[C@@H]([NH3+])c1cc([N+](=O)[O-])ccc1O 83591695 168370229 /nfs/dbraw/zinc/37/02/29/168370229.db2.gz MBXJVOYZJGGBKH-RXMQYKEDSA-N 1 2 182.179 1.320 10 10 ADCELO C[C@@H]([NH3+])c1cc(C=O)ccc1O 83591175 168370700 /nfs/dbraw/zinc/37/07/00/168370700.db2.gz DNEAQYMAYOITLR-ZCFIWIBFSA-N 1 2 165.192 1.224 10 10 ADCELO C[C@@H](O)CN(C)c1ccc([NH3+])cc1 51819566 168392457 /nfs/dbraw/zinc/39/24/57/168392457.db2.gz OPBIJZZLCWOWFJ-MRVPVSSYSA-N 1 2 180.251 1.086 10 10 ADCELO C[C@@H](O)C[NH2+]c1ccc(N)cc1 33606960 168396508 /nfs/dbraw/zinc/39/65/08/168396508.db2.gz XYAQUYKPDDPZHG-SSDOTTSWSA-N 1 2 166.224 1.062 10 10 ADCELO C[C@@H](O)CNc1ccc([NH3+])cc1 33606960 168396509 /nfs/dbraw/zinc/39/65/09/168396509.db2.gz XYAQUYKPDDPZHG-SSDOTTSWSA-N 1 2 166.224 1.062 10 10 ADCELO Cc1coc2c(O)c(C[NH3+])ccc12 82869428 168920003 /nfs/dbraw/zinc/92/00/03/168920003.db2.gz HLGKAANHECSNGV-UHFFFAOYSA-N 1 2 177.203 1.906 10 10 ADCELO Cn1cc[nH+]c1-c1ccc(O)c(O)c1 40862748 169052816 /nfs/dbraw/zinc/05/28/16/169052816.db2.gz YRYPXAFIUGHFAC-UHFFFAOYSA-N 1 2 190.202 1.498 10 10 ADCELO [NH2+]=Nc1ccc(NCCO)cc1 2572137 169144165 /nfs/dbraw/zinc/14/41/65/169144165.db2.gz WSODWCIKOQLCBG-UHFFFAOYSA-N 1 2 165.196 1.753 10 10 ADCELO [NH3+]C/C(=C/F)c1ccc(O)c(O)c1 13534952 169168202 /nfs/dbraw/zinc/16/82/02/169168202.db2.gz NEBFMTGFGIAHIQ-DAXSKMNVSA-N 1 2 183.182 1.367 10 10 ADCELO [NH3+]Cc1cc(F)cc(Cl)c1O 29220529 169219984 /nfs/dbraw/zinc/21/99/84/169219984.db2.gz XUSCKYPTQUBNQG-UHFFFAOYSA-N 1 2 175.590 1.643 10 10 ADCELO [NH3+]Cc1cc(Cl)cc(F)c1O 29220873 169221194 /nfs/dbraw/zinc/22/11/94/169221194.db2.gz GGGZBWUPZBXYAE-UHFFFAOYSA-N 1 2 175.590 1.643 10 10 ADCELO [NH3+]Cc1ccc(F)c(F)c1O 82632318 169222332 /nfs/dbraw/zinc/22/23/32/169222332.db2.gz QLUQVLOLVCDKFT-UHFFFAOYSA-N 1 2 159.135 1.129 10 10 ADCELO [NH3+]Cc1cc2sc(=O)oc2cc1O 82909985 169222525 /nfs/dbraw/zinc/22/25/25/169222525.db2.gz POMJMJNYSGEQOA-UHFFFAOYSA-N 1 2 197.215 1.019 10 10 ADCELO [NH3+][C@@H](CO)c1cccc(Cl)c1O 72197607 169245699 /nfs/dbraw/zinc/24/56/99/169245699.db2.gz PDKJEZHXIVATRZ-ZETCQYMHSA-N 1 2 187.626 1.038 10 10 ADCELO [NH3+][C@H](CO)c1cccc(Cl)c1O 72197606 169266919 /nfs/dbraw/zinc/26/69/19/169266919.db2.gz PDKJEZHXIVATRZ-SSDOTTSWSA-N 1 2 187.626 1.038 10 10 ADCELO Nc1ccc([NH+]2C=CC(=O)C=C2)cc1 113066501 169290316 /nfs/dbraw/zinc/29/03/16/169290316.db2.gz PMJYJHYOCMGBPS-UHFFFAOYSA-N 1 2 186.214 1.420 10 10 ADCELO Nc1ccc([NH2+]C2CC2)cc1 34939554 169292212 /nfs/dbraw/zinc/29/22/12/169292212.db2.gz WDLOEDQOXWKFHS-UHFFFAOYSA-N 1 2 148.209 1.843 10 10 ADCELO Nc1ccc(NCc2[nH]cc[nH+]2)cc1 39368875 169292617 /nfs/dbraw/zinc/29/26/17/169292617.db2.gz NSJAZMFQWIVAKI-UHFFFAOYSA-N 1 2 188.234 1.604 10 10 ADCELO [NH3+]c1ccc(N2CCCOCC2)cc1 61916850 169292844 /nfs/dbraw/zinc/29/28/44/169292844.db2.gz RBTMFXZKNPUHIN-UHFFFAOYSA-N 1 2 192.262 1.496 10 10 ADCELO Nc1ccc(OCc2[nH]cc[nH+]2)cc1 82530212 169292965 /nfs/dbraw/zinc/29/29/65/169292965.db2.gz HZHAHPAOZPASPU-UHFFFAOYSA-N 1 2 189.218 1.571 10 10 ADCELO Nc1ccc([NH2+]CCCO)cc1 37383139 169293136 /nfs/dbraw/zinc/29/31/36/169293136.db2.gz MZQGZBUNWFAKAC-UHFFFAOYSA-N 1 2 166.224 1.063 10 10 ADCELO Nc1ccc(Nc2cccnc2)[nH+]c1 8419455 169293185 /nfs/dbraw/zinc/29/31/85/169293185.db2.gz MRPSCVYKOWILOQ-UHFFFAOYSA-N 1 2 186.218 1.802 10 10 ADCELO Nc1ccc(Cc2c[nH]c[nH+]2)cc1 14979074 171029193 /nfs/dbraw/zinc/02/91/93/171029193.db2.gz LKKISAMEUBGGRO-UHFFFAOYSA-N 1 2 173.219 1.583 10 10 ADCELO Nc1ccc(Cc2c[nH+]c[nH]2)cc1 14979074 171029195 /nfs/dbraw/zinc/02/91/95/171029195.db2.gz LKKISAMEUBGGRO-UHFFFAOYSA-N 1 2 173.219 1.583 10 10 ADCELO Oc1c([C@@H]2CC[NH2+]2)ccc(F)c1F 238722289 344821704 /nfs/dbraw/zinc/82/17/04/344821704.db2.gz LQONFIHXFXRMMD-ZETCQYMHSA-N 1 2 185.173 1.705 10 10 ADCELO CC(C)[NH2+]c1ccc(O)c(O)c1 9915904 343022167 /nfs/dbraw/zinc/02/21/67/343022167.db2.gz MYFBHUUJDOCWOR-UHFFFAOYSA-N 1 2 167.208 1.918 10 10 ADCELO CN1CC[N@H+](C)C1c1ccccc1O 32918898 343103760 /nfs/dbraw/zinc/10/37/60/343103760.db2.gz SQGFYGAOJGUJHX-UHFFFAOYSA-N 1 2 192.262 1.268 10 10 ADCELO CN1CC[N@@H+](C)C1c1ccccc1O 32918898 343103762 /nfs/dbraw/zinc/10/37/62/343103762.db2.gz SQGFYGAOJGUJHX-UHFFFAOYSA-N 1 2 192.262 1.268 10 10 ADCELO C[C@H](O)C[NH2+]c1ccc(N)cc1 33606962 343105500 /nfs/dbraw/zinc/10/55/00/343105500.db2.gz XYAQUYKPDDPZHG-ZETCQYMHSA-N 1 2 166.224 1.062 10 10 ADCELO C[C@H](O)CNc1ccc([NH3+])cc1 33606962 343105501 /nfs/dbraw/zinc/10/55/01/343105501.db2.gz XYAQUYKPDDPZHG-ZETCQYMHSA-N 1 2 166.224 1.062 10 10 ADCELO C[NH+](C)Cc1cccc(F)c1O 39128095 343202977 /nfs/dbraw/zinc/20/29/77/343202977.db2.gz FQIAKKHPPYSTMX-UHFFFAOYSA-N 1 2 169.199 1.593 10 10 ADCELO C[C@H](O)CN(C)c1ccc([NH3+])cc1 51819565 343293930 /nfs/dbraw/zinc/29/39/30/343293930.db2.gz OPBIJZZLCWOWFJ-QMMMGPOBSA-N 1 2 180.251 1.086 10 10 ADCELO CN(c1ccc([NH3+])cc1)[C@H]1CCOC1 69623335 343426928 /nfs/dbraw/zinc/42/69/28/343426928.db2.gz VFBJQZDHAHKRBS-NSHDSACASA-N 1 2 192.262 1.494 10 10 ADCELO CN(c1ccc([NH3+])cc1)[C@@H]1CCOC1 69623332 343427053 /nfs/dbraw/zinc/42/70/53/343427053.db2.gz VFBJQZDHAHKRBS-LLVKDONJSA-N 1 2 192.262 1.494 10 10 ADCELO CC[C@](C)(CO)Nc1ccc([NH3+])cc1 70895674 343539929 /nfs/dbraw/zinc/53/99/29/343539929.db2.gz CPYWBJGNELFTLH-LLVKDONJSA-N 1 2 194.278 1.842 10 10 ADCELO CC[C@@](C)(CO)Nc1ccc([NH3+])cc1 70895669 343540117 /nfs/dbraw/zinc/54/01/17/343540117.db2.gz CPYWBJGNELFTLH-NSHDSACASA-N 1 2 194.278 1.842 10 10 ADCELO Nc1ccc([NH2+]C[C@@H](O)C2CC2)cc1 70917273 343541811 /nfs/dbraw/zinc/54/18/11/343541811.db2.gz DKYYANGGLNUELG-LLVKDONJSA-N 1 2 192.262 1.452 10 10 ADCELO Nc1ccc([NH2+]C[C@H](O)C2CC2)cc1 70917271 343541832 /nfs/dbraw/zinc/54/18/32/343541832.db2.gz DKYYANGGLNUELG-NSHDSACASA-N 1 2 192.262 1.452 10 10 ADCELO Nc1ccc([NH2+][C@H]2CCCOC2)cc1 71012129 343548348 /nfs/dbraw/zinc/54/83/48/343548348.db2.gz SVRYRIMTQLVKBJ-NSHDSACASA-N 1 2 192.262 1.860 10 10 ADCELO [NH3+]c1ccc(N[C@H]2CCCOC2)cc1 71012129 343548350 /nfs/dbraw/zinc/54/83/50/343548350.db2.gz SVRYRIMTQLVKBJ-NSHDSACASA-N 1 2 192.262 1.860 10 10 ADCELO Nc1ccc([NH2+][C@@H]2CCCOC2)cc1 71012127 343548354 /nfs/dbraw/zinc/54/83/54/343548354.db2.gz SVRYRIMTQLVKBJ-LLVKDONJSA-N 1 2 192.262 1.860 10 10 ADCELO [NH3+]c1ccc(N[C@@H]2CCCOC2)cc1 71012127 343548355 /nfs/dbraw/zinc/54/83/55/343548355.db2.gz SVRYRIMTQLVKBJ-LLVKDONJSA-N 1 2 192.262 1.860 10 10 ADCELO Nc1ccc([N@H+]2C[C@H]3C[C@H]3C2)cc1 107124946 343742473 /nfs/dbraw/zinc/74/24/73/343742473.db2.gz DCCKIEWDIIHBRY-DTORHVGOSA-N 1 2 174.247 1.725 10 10 ADCELO Nc1ccc([N@@H+]2C[C@H]3C[C@H]3C2)cc1 107124946 343742475 /nfs/dbraw/zinc/74/24/75/343742475.db2.gz DCCKIEWDIIHBRY-DTORHVGOSA-N 1 2 174.247 1.725 10 10 ADCELO Nc1ccc([NH+]2CCCC2)cc1CO 127600751 343815154 /nfs/dbraw/zinc/81/51/54/343815154.db2.gz LUQFHTONCYNFEI-UHFFFAOYSA-N 1 2 192.262 1.361 10 10 ADCELO C[C@H](CCO)[NH2+]c1ccc(N)cc1 132299738 343896177 /nfs/dbraw/zinc/89/61/77/343896177.db2.gz XALGWNCZABDGGS-MRVPVSSYSA-N 1 2 180.251 1.452 10 10 ADCELO C[C@@H](CCO)[NH2+]c1ccc(N)cc1 132299537 343896280 /nfs/dbraw/zinc/89/62/80/343896280.db2.gz XALGWNCZABDGGS-QMMMGPOBSA-N 1 2 180.251 1.452 10 10 ADCELO C[C@@H]1OCC[C@H]1Nc1ccc([NH3+])cc1 149219002 344062910 /nfs/dbraw/zinc/06/29/10/344062910.db2.gz YIWZJZOVBCZPOY-GZMMTYOYSA-N 1 2 192.262 1.858 10 10 ADCELO C[C@@H]1OCC[C@@H]1Nc1ccc([NH3+])cc1 149219410 344062919 /nfs/dbraw/zinc/06/29/19/344062919.db2.gz YIWZJZOVBCZPOY-KWQFWETISA-N 1 2 192.262 1.858 10 10 ADCELO C[C@H]1OCC[C@H]1Nc1ccc([NH3+])cc1 149218795 344062922 /nfs/dbraw/zinc/06/29/22/344062922.db2.gz YIWZJZOVBCZPOY-LDYMZIIASA-N 1 2 192.262 1.858 10 10 ADCELO C[C@H]1OCC[C@@H]1Nc1ccc([NH3+])cc1 149219212 344062931 /nfs/dbraw/zinc/06/29/31/344062931.db2.gz YIWZJZOVBCZPOY-KCJUWKMLSA-N 1 2 192.262 1.858 10 10 ADCELO C[S@](=O)CC[NH2+]c1ccc(N)cc1 157812040 344115010 /nfs/dbraw/zinc/11/50/10/344115010.db2.gz JVXWOZVCCQFQPT-CYBMUJFWSA-N 1 2 198.291 1.059 10 10 ADCELO C[S@@](=O)CC[NH2+]c1ccc(N)cc1 157811894 344115038 /nfs/dbraw/zinc/11/50/38/344115038.db2.gz JVXWOZVCCQFQPT-ZDUSSCGKSA-N 1 2 198.291 1.059 10 10 ADCELO Nc1ccc([NH2+]CC2(CO)CC2)cc1 168801701 344337539 /nfs/dbraw/zinc/33/75/39/344337539.db2.gz SVVURJYEEHAZSB-UHFFFAOYSA-N 1 2 192.262 1.453 10 10 ADCELO S=CCCc1[nH]cc[nH+]1 201035625 344364320 /nfs/dbraw/zinc/36/43/20/344364320.db2.gz KOLCACMKMAFWFQ-UHFFFAOYSA-N 1 2 140.211 1.342 10 10 ADCELO [NH3+]c1ccc(N2CC3(CCO3)C2)cc1 220968947 344436790 /nfs/dbraw/zinc/43/67/90/344436790.db2.gz YODUCUMGCYDKCM-UHFFFAOYSA-N 1 2 190.246 1.248 10 10 ADCELO COC(=[NH2+])c1ccc(O)c(O)c1 234496353 344721644 /nfs/dbraw/zinc/72/16/44/344721644.db2.gz BWWNQZRLIFKZEB-UHFFFAOYSA-N 1 2 167.164 1.070 10 10 ADCELO COC1CC([NH2+]c2ccc(N)cc2)C1 234765578 344726852 /nfs/dbraw/zinc/72/68/52/344726852.db2.gz VHCKRKKZFRTJSA-UHFFFAOYSA-N 1 2 192.262 1.858 10 10 ADCELO Oc1cc(F)cc(F)c1[C@@H]1CC[NH2+]1 238698220 344820049 /nfs/dbraw/zinc/82/00/49/344820049.db2.gz ZWXPMRGOMPKUAA-ZETCQYMHSA-N 1 2 185.173 1.705 10 10 ADCELO Oc1cc(F)cc(F)c1[C@H]1CC[NH2+]1 238698314 344820281 /nfs/dbraw/zinc/82/02/81/344820281.db2.gz ZWXPMRGOMPKUAA-SSDOTTSWSA-N 1 2 185.173 1.705 10 10 ADCELO Oc1c(F)ccc(F)c1[C@@H]1CC[NH2+]1 238723593 344821539 /nfs/dbraw/zinc/82/15/39/344821539.db2.gz QVTPWTLVNKMQNI-ZETCQYMHSA-N 1 2 185.173 1.705 10 10 ADCELO Oc1c(F)ccc(F)c1[C@H]1CC[NH2+]1 238723644 344821588 /nfs/dbraw/zinc/82/15/88/344821588.db2.gz QVTPWTLVNKMQNI-SSDOTTSWSA-N 1 2 185.173 1.705 10 10 ADCELO Oc1c([C@H]2CC[NH2+]2)ccc(F)c1F 238722333 344821716 /nfs/dbraw/zinc/82/17/16/344821716.db2.gz LQONFIHXFXRMMD-SSDOTTSWSA-N 1 2 185.173 1.705 10 10 ADCELO Oc1ccccc1C[NH+]1CC(F)C1 306175737 345066672 /nfs/dbraw/zinc/06/66/72/345066672.db2.gz NFEFGZDYSYOXID-UHFFFAOYSA-N 1 2 181.210 1.546 10 10 ADCELO [NH3+][C@H](CF)c1ccc(F)c(F)c1O 306605337 345480582 /nfs/dbraw/zinc/48/05/82/345480582.db2.gz FWWWUSZFCNCAGW-ZCFIWIBFSA-N 1 2 191.152 1.640 10 10 ADCELO [NH3+][C@@H](CF)c1ccc(F)c(F)c1O 306605336 345480701 /nfs/dbraw/zinc/48/07/01/345480701.db2.gz FWWWUSZFCNCAGW-LURJTMIESA-N 1 2 191.152 1.640 10 10 ADCELO CCC(=O)C(=O)[C@H]1CCCC[N@@H+]1C 306676270 345538594 /nfs/dbraw/zinc/53/85/94/345538594.db2.gz VSEJWPKRJKZNFS-MRVPVSSYSA-N 1 2 183.251 1.019 10 10 ADCELO CCC(=O)C(=O)[C@H]1CCCC[N@H+]1C 306676270 345538598 /nfs/dbraw/zinc/53/85/98/345538598.db2.gz VSEJWPKRJKZNFS-MRVPVSSYSA-N 1 2 183.251 1.019 10 10 ADCELO [NH3+][C@H](CF)c1c(O)cc(F)cc1F 306766473 345601325 /nfs/dbraw/zinc/60/13/25/345601325.db2.gz ODYKQBGBIMZWNY-ZCFIWIBFSA-N 1 2 191.152 1.640 10 10 ADCELO [NH3+][C@@H](CF)c1c(O)cc(F)cc1F 306901396 345691235 /nfs/dbraw/zinc/69/12/35/345691235.db2.gz ODYKQBGBIMZWNY-LURJTMIESA-N 1 2 191.152 1.640 10 10 ADCELO [NH3+][C@H](CF)c1c(F)ccc(F)c1O 306920865 345699503 /nfs/dbraw/zinc/69/95/03/345699503.db2.gz NZCRUMVXCCOYQW-ZCFIWIBFSA-N 1 2 191.152 1.640 10 10 ADCELO [NH3+][C@@H](CF)c1c(F)ccc(F)c1O 306920864 345699663 /nfs/dbraw/zinc/69/96/63/345699663.db2.gz NZCRUMVXCCOYQW-LURJTMIESA-N 1 2 191.152 1.640 10 10 ADCELO Cc1[nH]n2cc[nH+]c2c1CN=[N+]=[N-] 409440082 346704445 /nfs/dbraw/zinc/70/44/45/346704445.db2.gz VRLVUCHRBLYGTC-UHFFFAOYSA-N 1 2 176.183 1.781 10 10 ADCELO N=[N+]1ONc2ccccc21 575329271 352197439 /nfs/dbraw/zinc/19/74/39/352197439.db2.gz MLFGGHWTJMXDAM-UHFFFAOYSA-N 1 2 136.134 1.634 10 10 ADCELO Nc1ccc([NH2+]C2CSC2)cc1 575456802 352231837 /nfs/dbraw/zinc/23/18/37/352231837.db2.gz NNOWWJOZNNQWDX-UHFFFAOYSA-N 1 2 180.276 1.796 10 10 ADCELO Nc1ccc([N@@H+]2CC[C@H]3C[C@H]32)cc1 575537927 352592181 /nfs/dbraw/zinc/59/21/81/352592181.db2.gz JEJBTIPWINZWAL-GZMMTYOYSA-N 1 2 174.247 1.867 10 10 ADCELO Nc1ccc([N@H+]2CC[C@H]3C[C@H]32)cc1 575537927 352592182 /nfs/dbraw/zinc/59/21/82/352592182.db2.gz JEJBTIPWINZWAL-GZMMTYOYSA-N 1 2 174.247 1.867 10 10 ADCELO Nc1ccc([N@@H+]2CC[C@@H]3C[C@@H]32)cc1 575537928 352592263 /nfs/dbraw/zinc/59/22/63/352592263.db2.gz JEJBTIPWINZWAL-KCJUWKMLSA-N 1 2 174.247 1.867 10 10 ADCELO Nc1ccc([N@H+]2CC[C@@H]3C[C@@H]32)cc1 575537928 352592264 /nfs/dbraw/zinc/59/22/64/352592264.db2.gz JEJBTIPWINZWAL-KCJUWKMLSA-N 1 2 174.247 1.867 10 10 ADCELO C[NH2+][C@H](C)c1c(F)ccc(F)c1O 238328838 573272305 /nfs/dbraw/zinc/27/23/05/573272305.db2.gz MIPZBTXQYCIVRL-RXMQYKEDSA-N 1 2 187.189 1.951 10 10 ADCELO C[NH2+][C@@H](C)c1ccc(F)c(F)c1O 238330205 573273407 /nfs/dbraw/zinc/27/34/07/573273407.db2.gz QHEFLFUXRWRAAM-YFKPBYRVSA-N 1 2 187.189 1.951 10 10 ADCELO CN(CC(C)(C)O)c1ccc([NH3+])cc1 86273670 573348301 /nfs/dbraw/zinc/34/83/01/573348301.db2.gz CJOZACIZGJPKBO-UHFFFAOYSA-N 1 2 194.278 1.476 10 10 ADCELO COC[C@H]([NH3+])c1cc(S)ccc1O 238360710 573366064 /nfs/dbraw/zinc/36/60/64/573366064.db2.gz MWQOAHMROBXFHZ-QMMMGPOBSA-N 1 2 199.275 1.327 10 10 ADCELO COC[C@@H]([NH3+])c1ccc(S)cc1O 238379946 573396575 /nfs/dbraw/zinc/39/65/75/573396575.db2.gz DPVAODFYUJVOOH-MRVPVSSYSA-N 1 2 199.275 1.327 10 10 ADCELO C[N@@H+]1CCC(=O)[C@@H]1c1ccccc1O 107176376 573399013 /nfs/dbraw/zinc/39/90/13/573399013.db2.gz XBRFTYIOMDSWSH-NSHDSACASA-N 1 2 191.230 1.338 10 10 ADCELO C[N@H+]1CCC(=O)[C@@H]1c1ccccc1O 107176376 573399018 /nfs/dbraw/zinc/39/90/18/573399018.db2.gz XBRFTYIOMDSWSH-NSHDSACASA-N 1 2 191.230 1.338 10 10 ADCELO C[N@@H+]1CCC(=O)[C@H]1c1ccccc1O 107176379 573399980 /nfs/dbraw/zinc/39/99/80/573399980.db2.gz XBRFTYIOMDSWSH-LLVKDONJSA-N 1 2 191.230 1.338 10 10 ADCELO C[N@H+]1CCC(=O)[C@H]1c1ccccc1O 107176379 573399985 /nfs/dbraw/zinc/39/99/85/573399985.db2.gz XBRFTYIOMDSWSH-LLVKDONJSA-N 1 2 191.230 1.338 10 10 ADCELO COc1cc(N=[NH2+])ccc1N 238385161 573421101 /nfs/dbraw/zinc/42/11/01/573421101.db2.gz QRAWRFWZWMPBGW-UHFFFAOYSA-N 1 2 151.169 1.940 10 10 ADCELO C[C@H]([NH3+])c1c(O)c(F)cc(F)c1F 258045225 573475104 /nfs/dbraw/zinc/47/51/04/573475104.db2.gz KDTWRDKQEAIYJE-VKHMYHEASA-N 1 2 191.152 1.829 10 10 ADCELO C[C@H]1CCN[C@@H](c2ccccc2O)[NH2+]1 238438416 573555054 /nfs/dbraw/zinc/55/50/54/573555054.db2.gz QYUKOTSAMODLOL-GZMMTYOYSA-N 1 2 192.262 1.362 10 10 ADCELO C[C@H]1CC[NH2+][C@@H](c2ccccc2O)N1 238438416 573555062 /nfs/dbraw/zinc/55/50/62/573555062.db2.gz QYUKOTSAMODLOL-GZMMTYOYSA-N 1 2 192.262 1.362 10 10 ADCELO CO[C@H](C)C[NH2+]c1ccc(N)cc1 145275346 573577459 /nfs/dbraw/zinc/57/74/59/573577459.db2.gz XEOVPHDQYSDROI-MRVPVSSYSA-N 1 2 180.251 1.716 10 10 ADCELO CO[C@H](C)CNc1ccc([NH3+])cc1 145275346 573577463 /nfs/dbraw/zinc/57/74/63/573577463.db2.gz XEOVPHDQYSDROI-MRVPVSSYSA-N 1 2 180.251 1.716 10 10 ADCELO [NH3+]Cc1cc2oc(=O)sc2cc1O 258110966 573731481 /nfs/dbraw/zinc/73/14/81/573731481.db2.gz PPSZNMIZHIICDD-UHFFFAOYSA-N 1 2 197.215 1.019 10 10 ADCELO C[NH2+]Cc1ccc([N+](=O)[O-])cc1O 215387056 573794148 /nfs/dbraw/zinc/79/41/48/573794148.db2.gz NPFQSLRFUHVCRQ-UHFFFAOYSA-N 1 2 182.179 1.020 10 10 ADCELO CC(C)([NH3+])c1c(F)ccc(F)c1O 238146947 573830728 /nfs/dbraw/zinc/83/07/28/573830728.db2.gz ZVWPWFHKNKTAFM-UHFFFAOYSA-N 1 2 187.189 1.864 10 10 ADCELO Oc1cc2c(cc1O)[NH2+]CCC2 165133149 423133168 /nfs/dbraw/zinc/13/31/68/423133168.db2.gz ZULAKWZOLMFRLJ-UHFFFAOYSA-N 1 2 165.192 1.456 10 10 ADCELO [NH3+][C@@H](CCO)c1ccc(S)cc1O 238561818 573891061 /nfs/dbraw/zinc/89/10/61/573891061.db2.gz IRJZCDHYGGZQFF-QMMMGPOBSA-N 1 2 199.275 1.063 10 10 ADCELO [NH3+]C1(c2cc(S)ccc2O)CC1 238562794 573891420 /nfs/dbraw/zinc/89/14/20/573891420.db2.gz VEGVJFUBBQFLOC-UHFFFAOYSA-N 1 2 181.260 1.629 10 10 ADCELO C[C@H]([NH3+])c1ccc(S)cc1O 104505954 574020882 /nfs/dbraw/zinc/02/08/82/574020882.db2.gz NFVHNOCHJMXEPV-YFKPBYRVSA-N 1 2 169.249 1.701 10 10 ADCELO [NH3+]c1ccc(N[C@@H]2CCOC2)cc1 87783183 574032785 /nfs/dbraw/zinc/03/27/85/574032785.db2.gz YYHASASHEFTNJM-SNVBAGLBSA-N 1 2 178.235 1.470 10 10 ADCELO [NH3+]c1ccc(N[C@H]2CCOC2)cc1 87783185 574032846 /nfs/dbraw/zinc/03/28/46/574032846.db2.gz YYHASASHEFTNJM-JTQLQIEISA-N 1 2 178.235 1.470 10 10 ADCELO CC[N@H+](C)Cc1cccc(F)c1O 159213015 631154818 /nfs/dbraw/zinc/15/48/18/631154818.db2.gz ONLARXYWEDJVSB-UHFFFAOYSA-N 1 2 183.226 1.983 10 10 ADCELO CC[N@@H+](C)Cc1cccc(F)c1O 159213015 631154820 /nfs/dbraw/zinc/15/48/20/631154820.db2.gz ONLARXYWEDJVSB-UHFFFAOYSA-N 1 2 183.226 1.983 10 10 ADCELO