smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](CCO)Cc1ccc(N)cc1 35360401 1169073771 /nfs/dbraw/zinc/07/37/71/1169073771.db2.gz WSZWBUAVTIIUOV-UHFFFAOYSA-N 1 0 180.251 0.693 20 10 ACCDRO C[C@@H](O)C[NH2+]Cc1ccc(N)cc1 83340500 1169112303 /nfs/dbraw/zinc/11/23/03/1169112303.db2.gz WLSUUVITQLNWSR-MRVPVSSYSA-N 1 0 180.251 0.739 20 10 ACCDRO Nc1ccc(CNC(=O)CC[NH3+])cc1 83341931 1169112978 /nfs/dbraw/zinc/11/29/78/1169112978.db2.gz SHQJCHGIQGEELI-UHFFFAOYSA-N 1 0 193.250 0.234 20 10 ACCDRO CC[NH2+]CCNCc1ccc(N)cc1 107801720 1169143142 /nfs/dbraw/zinc/14/31/42/1169143142.db2.gz YOUJYVLGNUPJAU-UHFFFAOYSA-N 1 0 193.294 0.968 20 10 ACCDRO NCC[NH2+][C@@H]1CCc2cccc(O)c21 306350227 674072559 /nfs/dbraw/zinc/07/25/59/674072559.db2.gz NVXDRBHAELXHPX-SECBINFHSA-N 1 0 192.262 0.928 20 10 ACCDRO NCC[NH2+][C@H]1CCc2cccc(O)c21 306350228 674072768 /nfs/dbraw/zinc/07/27/68/674072768.db2.gz NVXDRBHAELXHPX-VIFPVBQESA-N 1 0 192.262 0.928 20 10 ACCDRO Nc1ccc(CN2CC[C@H]([NH3+])C2)cc1 225967384 1169374003 /nfs/dbraw/zinc/37/40/03/1169374003.db2.gz NPGHFPNTSTZELE-NSHDSACASA-N 1 0 191.278 0.802 20 10 ACCDRO Nc1ccc(CN2CC[C@@H]([NH3+])C2)cc1 225967397 1169375016 /nfs/dbraw/zinc/37/50/16/1169375016.db2.gz NPGHFPNTSTZELE-LLVKDONJSA-N 1 0 191.278 0.802 20 10 ACCDRO [NH3+]CCNCc1cc(F)ccc1O 236263011 1169417995 /nfs/dbraw/zinc/41/79/95/1169417995.db2.gz AIQZFQKUHCTBTB-UHFFFAOYSA-N 1 0 184.214 0.580 20 10 ACCDRO C[NH2+]CCNCc1ccc(N)cc1 1262488072 1170130304 /nfs/dbraw/zinc/13/03/04/1170130304.db2.gz PECDIHCBOQNBHQ-UHFFFAOYSA-N 1 0 179.267 0.578 20 10 ACCDRO C[NH2+]C[C@@H](C)NCc1ccc(N)cc1 1334774239 1170342707 /nfs/dbraw/zinc/34/27/07/1170342707.db2.gz HDXJIJQTSCFPFT-SECBINFHSA-N 1 0 193.294 0.966 20 10 ACCDRO C[NH2+]CCN(C)Cc1ccc(N)cc1 1334773992 1170343243 /nfs/dbraw/zinc/34/32/43/1170343243.db2.gz BYJVPCJZRFWVNB-UHFFFAOYSA-N 1 0 193.294 0.920 20 10 ACCDRO C[NH2+]C[C@H](C)NCc1ccc(N)cc1 1334774241 1170343631 /nfs/dbraw/zinc/34/36/31/1170343631.db2.gz HDXJIJQTSCFPFT-VIFPVBQESA-N 1 0 193.294 0.966 20 10 ACCDRO NOCCC[NH2+]Cc1ccc(N)cc1 1334774449 1170344281 /nfs/dbraw/zinc/34/42/81/1170344281.db2.gz HZCLGUUUAQDSSQ-UHFFFAOYSA-N 1 0 195.266 0.639 20 10 ACCDRO C[C@@H](C[NH3+])NCc1ccc(N)cc1 1356083109 1170555594 /nfs/dbraw/zinc/55/55/94/1170555594.db2.gz KCKNGQVGCZMDLA-QMMMGPOBSA-N 1 0 179.267 0.706 20 10 ACCDRO CN(C)c1ccc(CNC(N)=[NH2+])cc1 73640662 571801800 /nfs/dbraw/zinc/80/18/00/571801800.db2.gz GNMHYCWIIPKHTH-UHFFFAOYSA-N 1 0 192.266 0.736 20 10 ACCDRO C[C@H](CN)[NH2+]Cc1ccccc1O 235455810 571912425 /nfs/dbraw/zinc/91/24/25/571912425.db2.gz WZVBBNBHGPKUGO-MRVPVSSYSA-N 1 0 180.251 0.829 20 10 ACCDRO C[C@@H](CN)[NH2+]Cc1ccccc1O 235139323 572106277 /nfs/dbraw/zinc/10/62/77/572106277.db2.gz WZVBBNBHGPKUGO-QMMMGPOBSA-N 1 0 180.251 0.829 20 10 ACCDRO CN(Cc1ccccc1O)C(=O)C[NH3+] 37823734 572193704 /nfs/dbraw/zinc/19/37/04/572193704.db2.gz WMGIGJVKHIGSNF-UHFFFAOYSA-N 1 0 194.234 0.309 20 10 ACCDRO Cc1cccc(C[NH2+]CCO)c1O 83340562 572206116 /nfs/dbraw/zinc/20/61/16/572206116.db2.gz QOIZCISNZSUXGJ-UHFFFAOYSA-N 1 0 181.235 0.783 20 10 ACCDRO CC(=O)C(=O)C[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]12 299899230 572845400 /nfs/dbraw/zinc/84/54/00/572845400.db2.gz XZOYUWGJWBGMAH-AEJSXWLSSA-N 1 0 195.262 0.923 20 10 ACCDRO CC(=O)C(=O)C[C@@H]1[NH2+]C[C@H]2CCC[C@H]21 299899231 572847126 /nfs/dbraw/zinc/84/71/26/572847126.db2.gz XZOYUWGJWBGMAH-BBBLOLIVSA-N 1 0 195.262 0.923 20 10 ACCDRO C[C@H]([NH3+])C(=O)NCc1ccccc1O 83342091 573471703 /nfs/dbraw/zinc/47/17/03/573471703.db2.gz JYUHFHPZKQKVAS-ZETCQYMHSA-N 1 0 194.234 0.356 20 10 ACCDRO C[NH2+]CC(=O)NCc1ccccc1O 82276144 573997051 /nfs/dbraw/zinc/99/70/51/573997051.db2.gz UWRNIJRKCLIMNJ-UHFFFAOYSA-N 1 0 194.234 0.228 20 10 ACCDRO NOCCC[NH2+]Cc1ccccc1O 904458011 582639312 /nfs/dbraw/zinc/63/93/12/582639312.db2.gz XPNWEJLSAOWDGE-UHFFFAOYSA-N 1 0 196.250 0.762 20 10 ACCDRO C[C@@H]([NH3+])C(=O)Nc1ccc(N)cc1 169809105 582661884 /nfs/dbraw/zinc/66/18/84/582661884.db2.gz XBFGADXAJLGMKD-ZCFIWIBFSA-N 1 0 179.223 0.555 20 10 ACCDRO CC(=O)C(=O)C[C@@H]1[NH2+]C[C@H]2CCC[C@@H]21 229137702 582698643 /nfs/dbraw/zinc/69/86/43/582698643.db2.gz XZOYUWGJWBGMAH-UTLUCORTSA-N 1 0 195.262 0.923 20 10 ACCDRO CC(=O)C(=O)C[C@@H]1[NH2+]C[C@@H]2CCC[C@H]12 229137683 582698708 /nfs/dbraw/zinc/69/87/08/582698708.db2.gz XZOYUWGJWBGMAH-GUBZILKMSA-N 1 0 195.262 0.923 20 10 ACCDRO C[N@H+](CCO)Cc1cc(F)ccc1O 778988253 582871660 /nfs/dbraw/zinc/87/16/60/582871660.db2.gz CEFGBCVKIGEGHW-UHFFFAOYSA-N 1 0 199.225 0.955 20 10 ACCDRO C[C@H](C[NH3+])NCc1cc(F)ccc1O 841059778 583112014 /nfs/dbraw/zinc/11/20/14/583112014.db2.gz CARIKEQFOOOFCM-SSDOTTSWSA-N 1 0 198.241 0.968 20 10 ACCDRO C[NH2+]CCNCc1cc(F)ccc1O 841035495 583112039 /nfs/dbraw/zinc/11/20/39/583112039.db2.gz KGBUOENILMXTTG-UHFFFAOYSA-N 1 0 198.241 0.840 20 10 ACCDRO C[C@@H](C[NH3+])NCc1cc(F)ccc1O 841062731 583112461 /nfs/dbraw/zinc/11/24/61/583112461.db2.gz CARIKEQFOOOFCM-ZETCQYMHSA-N 1 0 198.241 0.968 20 10 ACCDRO CN(CC[NH3+])Cc1cccc(F)c1O 841100030 583112605 /nfs/dbraw/zinc/11/26/05/583112605.db2.gz CUKDWABCPDINMC-UHFFFAOYSA-N 1 0 198.241 0.922 20 10 ACCDRO C[NH2+][C@@H](C)C(=O)Nc1ccc(N)cc1 848392943 583167631 /nfs/dbraw/zinc/16/76/31/583167631.db2.gz KXXRZFNCOWJYLZ-ZETCQYMHSA-N 1 0 193.250 0.815 20 10 ACCDRO COc1cccc(CNC(N)=[NH2+])c1O 849036845 583177555 /nfs/dbraw/zinc/17/75/55/583177555.db2.gz AKLZNSRSJIXTCH-UHFFFAOYSA-N 1 0 195.222 0.384 20 10 ACCDRO COc1ccc(O)c(CNC(N)=[NH2+])c1 849079071 583179093 /nfs/dbraw/zinc/17/90/93/583179093.db2.gz PPBAGSXTHSSTFQ-UHFFFAOYSA-N 1 0 195.222 0.384 20 10 ACCDRO C[N@H+](CC(N)=O)Cc1ccccc1O 113750530 583253134 /nfs/dbraw/zinc/25/31/34/583253134.db2.gz XVMNSGMSTIUERD-UHFFFAOYSA-N 1 0 194.234 0.309 20 10 ACCDRO Cc1cccc(O)c1C[NH2+]CCO 877143294 583392775 /nfs/dbraw/zinc/39/27/75/583392775.db2.gz KWSRLWYYNHRELS-UHFFFAOYSA-N 1 0 181.235 0.783 20 10 ACCDRO C[C@@H](NC(=O)C[NH3+])c1ccccc1O 877255225 583393348 /nfs/dbraw/zinc/39/33/48/583393348.db2.gz APDCKGZFDSCVHN-SSDOTTSWSA-N 1 0 194.234 0.528 20 10 ACCDRO CC1(O)C[NH+](Cc2ccccc2O)C1 877580478 583396449 /nfs/dbraw/zinc/39/64/49/583396449.db2.gz DNUFMOYFDXDUJW-UHFFFAOYSA-N 1 0 193.246 0.959 20 10 ACCDRO C[C@@H]([NH3+])C(=O)N(C)c1ccc(N)cc1 877079432 698143330 /nfs/dbraw/zinc/14/33/30/698143330.db2.gz YOUNZFDFXGNQKE-SSDOTTSWSA-N 1 0 193.250 0.579 20 10 ACCDRO CN(C(=O)CC[NH3+])c1ccc(N)cc1 877079474 698143350 /nfs/dbraw/zinc/14/33/50/698143350.db2.gz ZVTVXBHPURSQCJ-UHFFFAOYSA-N 1 0 193.250 0.580 20 10 ACCDRO C[C@H]([NH3+])C(=O)N(C)c1ccc(N)cc1 877079433 698143366 /nfs/dbraw/zinc/14/33/66/698143366.db2.gz YOUNZFDFXGNQKE-ZETCQYMHSA-N 1 0 193.250 0.579 20 10 ACCDRO Nc1ccc(OCC2=[NH+]CCN2)cc1 34180062 343112751 /nfs/dbraw/zinc/11/27/51/343112751.db2.gz JXMZWLUVWQRPEO-UHFFFAOYSA-N 1 0 191.234 0.649 20 10 ACCDRO COc1ccc(C[NH2+]CCO)c(O)c1 32023807 168250426 /nfs/dbraw/zinc/25/04/26/168250426.db2.gz YOGNESNOVFPWQV-UHFFFAOYSA-N 1 0 197.234 0.483 20 10 ACCDRO C[C@@H](CO)[NH2+]Cc1ccccc1O 35603495 168350198 /nfs/dbraw/zinc/35/01/98/168350198.db2.gz HXZOFPZPMDWGGD-QMMMGPOBSA-N 1 0 181.235 0.863 20 10 ACCDRO C[C@@H]([NH2+]CC(N)=O)c1ccccc1O 21963670 168380341 /nfs/dbraw/zinc/38/03/41/168380341.db2.gz JDVNCIFLYLSTJN-SSDOTTSWSA-N 1 0 194.234 0.528 20 10 ACCDRO C[C@@H]([NH2+]Cc1ccccc1O)C(N)=O 35793783 168384048 /nfs/dbraw/zinc/38/40/48/168384048.db2.gz WUIFQSATKSZCCQ-SSDOTTSWSA-N 1 0 194.234 0.356 20 10 ACCDRO C[C@@H](O)C[NH2+]Cc1ccccc1O 35602072 168395337 /nfs/dbraw/zinc/39/53/37/168395337.db2.gz WPHPNIOPTDROOY-MRVPVSSYSA-N 1 0 181.235 0.863 20 10 ACCDRO [NH3+]CCC(=O)NCc1ccccc1O 83342094 169178818 /nfs/dbraw/zinc/17/88/18/169178818.db2.gz OVPZGEMTUFPBBK-UHFFFAOYSA-N 1 0 194.234 0.357 20 10 ACCDRO [NH3+]CCNCc1ccc2c(c1)CCO2 37713049 169189144 /nfs/dbraw/zinc/18/91/44/169189144.db2.gz WKRSDJWTPIFUBD-UHFFFAOYSA-N 1 0 192.262 0.670 20 10 ACCDRO [NH3+][C@@H](CO)c1ccccc1O 39059427 169246663 /nfs/dbraw/zinc/24/66/63/169246663.db2.gz XVLDHRZCNVRYIN-ZETCQYMHSA-N 1 0 153.181 0.384 20 10 ACCDRO [NH3+][C@@H]1CCN(Cc2ccccc2O)C1 38538701 169253791 /nfs/dbraw/zinc/25/37/91/169253791.db2.gz RWIMLWWHVIJHRA-SNVBAGLBSA-N 1 0 192.262 0.925 20 10 ACCDRO [NH3+][C@H]1CCN(Cc2ccccc2O)C1 38538703 169274060 /nfs/dbraw/zinc/27/40/60/169274060.db2.gz RWIMLWWHVIJHRA-JTQLQIEISA-N 1 0 192.262 0.925 20 10 ACCDRO Nc1ccc(C[N@@H+]2CC[C@H](O)C2)cc1 61709559 169291108 /nfs/dbraw/zinc/29/11/08/169291108.db2.gz YOUQFGVYWUQFDX-NSHDSACASA-N 1 0 192.262 0.835 20 10 ACCDRO Nc1ccc(C[C@H]([NH3+])CO)cc1 66325608 169291216 /nfs/dbraw/zinc/29/12/16/169291216.db2.gz GMTRSZXBNADBMK-VIFPVBQESA-N 1 0 166.224 0.131 20 10 in-vitro ACCDRO COc1ccc(O)c(C[NH2+]CCO)c1 20596846 171040705 /nfs/dbraw/zinc/04/07/05/171040705.db2.gz NKRGADDLGLLFLQ-UHFFFAOYSA-N 1 0 197.234 0.483 20 10 ACCDRO CC(=O)C(=O)C[C@H]1CCCC[NH2+]1 164513392 344245858 /nfs/dbraw/zinc/24/58/58/344245858.db2.gz XVDZDVFNCGLNPZ-MRVPVSSYSA-N 1 0 169.224 0.677 20 10 ACCDRO [NH3+][C@@H](CF)c1c(O)cc(O)cc1O 238572144 344813867 /nfs/dbraw/zinc/81/38/67/344813867.db2.gz BNIINMWRJJCQFM-YFKPBYRVSA-N 1 0 187.170 0.773 20 10 ACCDRO CNC(=[NH2+])NCc1ccccc1O 307514306 346084559 /nfs/dbraw/zinc/08/45/59/346084559.db2.gz GKDNUEFRNFYLCH-UHFFFAOYSA-N 1 0 179.223 0.636 20 10 ACCDRO CN(CC(N)=O)c1ccc(C[NH3+])cc1 34653752 343124216 /nfs/dbraw/zinc/12/42/16/343124216.db2.gz KQMJIPWWQYYCKP-UHFFFAOYSA-N 1 0 193.250 0.067 20 10 ACCDRO C[C@H](O)C[NH2+]Cc1ccccc1O 35602071 343133760 /nfs/dbraw/zinc/13/37/60/343133760.db2.gz WPHPNIOPTDROOY-QMMMGPOBSA-N 1 0 181.235 0.863 20 10 ACCDRO C[C@H](CO)[NH2+]Cc1ccccc1O 35603497 343134019 /nfs/dbraw/zinc/13/40/19/343134019.db2.gz HXZOFPZPMDWGGD-MRVPVSSYSA-N 1 0 181.235 0.863 20 10 ACCDRO Cc1ccc(O)c(C[NH2+]CCO)c1 70955102 343544567 /nfs/dbraw/zinc/54/45/67/343544567.db2.gz LHWPNSOMTWWUIS-UHFFFAOYSA-N 1 0 181.235 0.783 20 10 ACCDRO [NH3+]C1CN(Cc2ccccc2O)C1 83634539 343621935 /nfs/dbraw/zinc/62/19/35/343621935.db2.gz HMPGFXCTMVVLNK-UHFFFAOYSA-N 1 0 178.235 0.535 20 10 ACCDRO Cc1cc(C)c(N)[nH+]c1N 85221857 343641863 /nfs/dbraw/zinc/64/18/63/343641863.db2.gz OMIAIHIVQFDRJK-UHFFFAOYSA-N 1 0 137.186 0.863 20 10 ACCDRO C[C@H]([NH3+])C(=O)Nc1ccc(N)cc1 145543854 344033853 /nfs/dbraw/zinc/03/38/53/344033853.db2.gz XBFGADXAJLGMKD-LURJTMIESA-N 1 0 179.223 0.555 20 10 ACCDRO CC(C)([NH3+])C(=O)Nc1ccc(N)cc1 145574018 344034505 /nfs/dbraw/zinc/03/45/05/344034505.db2.gz IZJXAGUUHSCPFJ-UHFFFAOYSA-N 1 0 193.250 0.945 20 10 ACCDRO Oc1ccccc1CN[C@@H]1CC[NH2+]C1 162940543 344216374 /nfs/dbraw/zinc/21/63/74/344216374.db2.gz TXLXXXUMVUNKJW-SNVBAGLBSA-N 1 0 192.262 0.844 20 10 ACCDRO Oc1ccccc1CN[C@H]1CC[NH2+]C1 162940651 344216380 /nfs/dbraw/zinc/21/63/80/344216380.db2.gz TXLXXXUMVUNKJW-JTQLQIEISA-N 1 0 192.262 0.844 20 10 ACCDRO CC(=O)C(=O)C[C@@H]1CCC[NH2+]1 164512989 344245594 /nfs/dbraw/zinc/24/55/94/344245594.db2.gz FCNJZRDXAQJIBW-ZETCQYMHSA-N 1 0 155.197 0.287 20 10 ACCDRO CC(=O)C(=O)C[C@@H]1CCCC[NH2+]1 164513279 344245640 /nfs/dbraw/zinc/24/56/40/344245640.db2.gz XVDZDVFNCGLNPZ-QMMMGPOBSA-N 1 0 169.224 0.677 20 10 ACCDRO CC(=O)C(=O)C[C@H]1CCC[NH2+]1 164513111 344245879 /nfs/dbraw/zinc/24/58/79/344245879.db2.gz FCNJZRDXAQJIBW-SSDOTTSWSA-N 1 0 155.197 0.287 20 10 ACCDRO O=C1CCC[C@@H]([C@@H]2CCC[NH2+]2)C1=O 164513900 344246067 /nfs/dbraw/zinc/24/60/67/344246067.db2.gz SSORHFKEYZJWNN-YUMQZZPRSA-N 1 0 181.235 0.677 20 10 ACCDRO O=C1CCC[C@H]([C@H]2CCC[NH2+]2)C1=O 164514033 344246099 /nfs/dbraw/zinc/24/60/99/344246099.db2.gz SSORHFKEYZJWNN-HTQZYQBOSA-N 1 0 181.235 0.677 20 10 ACCDRO O=C1CCC[C@H]([C@@H]2CCC[NH2+]2)C1=O 164513783 344246348 /nfs/dbraw/zinc/24/63/48/344246348.db2.gz SSORHFKEYZJWNN-SFYZADRCSA-N 1 0 181.235 0.677 20 10 ACCDRO O=C1CCC[C@@H]([C@H]2CCC[NH2+]2)C1=O 164514146 344246412 /nfs/dbraw/zinc/24/64/12/344246412.db2.gz SSORHFKEYZJWNN-JGVFFNPUSA-N 1 0 181.235 0.677 20 10 ACCDRO [NH3+][C@H](CF)c1c(O)cc(O)cc1O 238683570 344818560 /nfs/dbraw/zinc/81/85/60/344818560.db2.gz BNIINMWRJJCQFM-RXMQYKEDSA-N 1 0 187.170 0.773 20 10 ACCDRO OCCC[NH2+]Cc1ccccc1O 20187876 351401181 /nfs/dbraw/zinc/40/11/81/351401181.db2.gz NSQMASCDUDDLNX-UHFFFAOYSA-N 1 0 181.235 0.864 20 10 ACCDRO OCC[NH2+]Cc1ccc2c(c1)CCO2 37362999 351466606 /nfs/dbraw/zinc/46/66/06/351466606.db2.gz KLFUHUINYPUPTP-UHFFFAOYSA-N 1 0 193.246 0.703 20 10 ACCDRO Oc1ccccc1C[N@H+]1CC[C@@H](O)C1 38538708 351482324 /nfs/dbraw/zinc/48/23/24/351482324.db2.gz WZXQMRGUGLMTAK-SNVBAGLBSA-N 1 0 193.246 0.959 20 10 ACCDRO Oc1ccccc1C[N@H+]1CC[C@H](O)C1 38538705 351482471 /nfs/dbraw/zinc/48/24/71/351482471.db2.gz WZXQMRGUGLMTAK-JTQLQIEISA-N 1 0 193.246 0.959 20 10 ACCDRO C[C@@H](C[NH3+])C(=O)Nc1ccc(N)cc1 306926536 371767171 /nfs/dbraw/zinc/76/71/71/371767171.db2.gz QGIYQOUUGAJOOU-ZETCQYMHSA-N 1 0 193.250 0.802 20 10 ACCDRO C[C@H](C[NH3+])C(=O)Nc1ccc(N)cc1 306926535 371767353 /nfs/dbraw/zinc/76/73/53/371767353.db2.gz QGIYQOUUGAJOOU-SSDOTTSWSA-N 1 0 193.250 0.802 20 10 ACCDRO C[C@H]([NH3+])C(=O)NCc1ccc(N)cc1 83341930 573473846 /nfs/dbraw/zinc/47/38/46/573473846.db2.gz VWLAPLDAELWGPP-ZETCQYMHSA-N 1 0 193.250 0.232 20 10 ACCDRO CC[C@H]([NH3+])C(=O)Nc1ccc(N)cc1 306917223 629682151 /nfs/dbraw/zinc/68/21/51/629682151.db2.gz XVKIRQRPWFKKLH-VIFPVBQESA-N 1 0 193.250 0.945 20 10 ACCDRO CC[C@@H]([NH3+])C(=O)Nc1ccc(N)cc1 306917222 629684075 /nfs/dbraw/zinc/68/40/75/629684075.db2.gz XVKIRQRPWFKKLH-SECBINFHSA-N 1 0 193.250 0.945 20 10 ACCDRO CN(CC[NH3+])Cc1cc(F)ccc1O 234278017 629826542 /nfs/dbraw/zinc/82/65/42/629826542.db2.gz SYUJGYZTDGRZIF-UHFFFAOYSA-N 1 0 198.241 0.922 20 10 ACCDRO CN(CC[NH3+])c1ccc(N)cc1 82632819 630046441 /nfs/dbraw/zinc/04/64/41/630046441.db2.gz YZRMETDRFSZLEC-UHFFFAOYSA-N 1 0 165.240 0.664 20 10 ACCDRO C[NH2+]CCC(=O)Nc1ccc(N)cc1 306289997 630093277 /nfs/dbraw/zinc/09/32/77/630093277.db2.gz OPMAMQFLEDTALA-UHFFFAOYSA-N 1 0 193.250 0.817 20 10 ACCDRO Nc1ccc(NC(=O)C2([NH3+])CC2)cc1 306639703 630126430 /nfs/dbraw/zinc/12/64/30/630126430.db2.gz ICDBDZCWVBTMNO-UHFFFAOYSA-N 1 0 191.234 0.699 20 10 ACCDRO CC[NH2+]CC(=O)Nc1ccc(N)cc1 307141491 630149636 /nfs/dbraw/zinc/14/96/36/630149636.db2.gz JNVQDDLJJHWLCT-UHFFFAOYSA-N 1 0 193.250 0.817 20 10 ACCDRO Nc1ccc(NC(=O)[C@H]2CC[NH2+]2)cc1 224520749 630846219 /nfs/dbraw/zinc/84/62/19/630846219.db2.gz JBYZAZSSKVXVHY-SECBINFHSA-N 1 0 191.234 0.569 20 10 ACCDRO Cc1ccc(C[NH2+]CCO)c(O)c1 83340563 630845320 /nfs/dbraw/zinc/84/53/20/630845320.db2.gz HZDPXPASXWBTJK-UHFFFAOYSA-N 1 0 181.235 0.783 20 10 ACCDRO OCC[NH2+]Cc1cc(F)ccc1O 83341013 630847168 /nfs/dbraw/zinc/84/71/68/630847168.db2.gz FQDNXMMQMQYYBJ-UHFFFAOYSA-N 1 0 185.198 0.613 20 10 ACCDRO C[N@H+](CCO)Cc1ccccc1O 84857707 630858279 /nfs/dbraw/zinc/85/82/79/630858279.db2.gz RCDBGJYBJPLXIC-UHFFFAOYSA-N 1 0 181.235 0.816 20 10 ACCDRO CN(C)C(=[NH2+])NCc1ccccc1O 848984978 630956011 /nfs/dbraw/zinc/95/60/11/630956011.db2.gz PHTHLYCTFIRTAD-UHFFFAOYSA-N 1 0 193.250 0.978 20 10 ACCDRO OCC[NH2+][C@H]1CCc2cccc(O)c21 306176164 631167507 /nfs/dbraw/zinc/16/75/07/631167507.db2.gz NMRNUZDAKMMXCA-VIFPVBQESA-N 1 0 193.246 0.961 20 10 ACCDRO OCC[NH2+][C@@H]1CCc2cccc(O)c21 306176163 631167577 /nfs/dbraw/zinc/16/75/77/631167577.db2.gz NMRNUZDAKMMXCA-SECBINFHSA-N 1 0 193.246 0.961 20 10 ACCDRO C[C@H]([NH3+])CC(=O)Nc1ccc(N)cc1 306291185 631170689 /nfs/dbraw/zinc/17/06/89/631170689.db2.gz QQFIUZMCWVGPKX-ZETCQYMHSA-N 1 0 193.250 0.945 20 10 ACCDRO C[C@@H]([NH3+])CC(=O)Nc1ccc(N)cc1 306291184 631170835 /nfs/dbraw/zinc/17/08/35/631170835.db2.gz QQFIUZMCWVGPKX-SSDOTTSWSA-N 1 0 193.250 0.945 20 10 ACCDRO C[NH2+]CC(=O)N(C)c1ccc(N)cc1 877078945 1224361402 /nfs/dbraw/zinc/36/14/02/1224361402.db2.gz KMKIXWMTCOVOOD-UHFFFAOYSA-N 1 0 193.250 0.451 20 10 ACCDRO CC(=O)C(=O)C[C@H]1C[C@@H](C)CC[NH2+]1 130376029 537984998 /nfs/dbraw/zinc/98/49/98/537984998.db2.gz GMZIIWWEHZUOKE-IONNQARKSA-N 1 0 183.251 0.923 20 10 ACCDRO CC(=O)C(=O)C[C@H]1C[C@H](C)CC[NH2+]1 130375814 537983673 /nfs/dbraw/zinc/98/36/73/537983673.db2.gz GMZIIWWEHZUOKE-VXNVDRBHSA-N 1 0 183.251 0.923 20 10 ACCDRO CC(=O)C(=O)C[C@@H]1C[C@@H](C)CC[NH2+]1 130375604 537984559 /nfs/dbraw/zinc/98/45/59/537984559.db2.gz GMZIIWWEHZUOKE-CBAPKCEASA-N 1 0 183.251 0.923 20 10 ACCDRO CC(=O)C(=O)C[C@@H]1C[C@H](C)CC[NH2+]1 130375408 537985280 /nfs/dbraw/zinc/98/52/80/537985280.db2.gz GMZIIWWEHZUOKE-APPZFPTMSA-N 1 0 183.251 0.923 20 10 ACCDRO CN(Cc1ccc(N)cc1)C1C[NH2+]C1 1120268787 757807179 /nfs/dbraw/zinc/80/71/79/757807179.db2.gz JDSQNZJJNXSTNJ-UHFFFAOYSA-N 1 0 191.278 0.672 20 10 ACCDRO Nc1ccc(CNCC2([NH3+])CC2)cc1 1120371577 757808738 /nfs/dbraw/zinc/80/87/38/757808738.db2.gz JULRWFVGJQHSHB-UHFFFAOYSA-N 1 0 191.278 0.850 20 10 ACCDRO C[C@@H]([NH3+])C(=O)NCc1ccccc1O 102290400 573896198 /nfs/dbraw/zinc/89/61/98/573896198.db2.gz JYUHFHPZKQKVAS-SSDOTTSWSA-N 1 0 194.234 0.356 20 10 ACCDRO Nc1ccc(C[NH2+][C@@H]2CC[C@H]2O)cc1 725237063 573939883 /nfs/dbraw/zinc/93/98/83/573939883.db2.gz OSFPHAGQZJYXSY-GHMZBOCLSA-N 1 0 192.262 0.882 20 10 ACCDRO CN(Cc1ccccc1O)C1C[NH2+]C1 85257376 574021560 /nfs/dbraw/zinc/02/15/60/574021560.db2.gz MCPOQFQDUJDEGF-UHFFFAOYSA-N 1 0 192.262 0.796 20 10 ACCDRO