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+](CCc1ccc(N)cc1)C1CC1 37081273 572087846 /nfs/dbraw/zinc/08/78/46/572087846.db2.gz UWALZYRIMQDUAH-UHFFFAOYSA-N 1 1 190.290 1.906 10 10 ADCEMO Cc1ccc(C[NH3+])c(O)c1Cl 75067675 572798101 /nfs/dbraw/zinc/79/81/01/572798101.db2.gz LVJJXPRTDJWVJJ-UHFFFAOYSA-N 1 1 171.627 1.813 10 10 ADCEMO N[C@H](C[NH2+]C1CC1)c1ccccc1O 258223307 573017803 /nfs/dbraw/zinc/01/78/03/573017803.db2.gz QYJNRSCYLSSKGV-SNVBAGLBSA-N 1 1 192.262 1.144 10 10 ADCEMO COc1ccc([N+](=O)NC#N)cc1 105359420 573261286 /nfs/dbraw/zinc/26/12/86/573261286.db2.gz ASWQDDWBAMWIJB-KHPPLWFESA-N 1 1 177.163 1.770 10 10 ADCEMO C[NH2+][C@H](CO)c1c(C)ccc(F)c1O 238356568 573345043 /nfs/dbraw/zinc/34/50/43/573345043.db2.gz APAPJEIWRMBLCZ-MRVPVSSYSA-N 1 1 199.225 1.093 10 10 ADCEMO C[C@H](CO)C[NH2+]c1ccc(N)cc1 83219004 573443429 /nfs/dbraw/zinc/44/34/29/573443429.db2.gz NVNAJEPZJCULQV-QMMMGPOBSA-N 1 1 180.251 1.309 10 10 ADCEMO C[C@@H](CO)C[NH2+]c1ccc(N)cc1 83219006 573446179 /nfs/dbraw/zinc/44/61/79/573446179.db2.gz NVNAJEPZJCULQV-MRVPVSSYSA-N 1 1 180.251 1.309 10 10 ADCEMO C[NH2+]Cc1c(O)ccc(F)c1F 107333304 573531945 /nfs/dbraw/zinc/53/19/45/573531945.db2.gz ZRYROPYRURENGW-UHFFFAOYSA-N 1 1 173.162 1.390 10 10 ADCEMO C[C@H]1CC[N@H+]1CCc1ccc(N)cc1 86678154 573562915 /nfs/dbraw/zinc/56/29/15/573562915.db2.gz ZKMMGRIZULYEKQ-JTQLQIEISA-N 1 1 190.290 1.906 10 10 ADCEMO CC[N@@H+](C)Cc1ccccc1O 113750544 573029979 /nfs/dbraw/zinc/02/99/79/573029979.db2.gz DAKKYWAPBVMALG-UHFFFAOYSA-N 1 1 165.236 1.844 10 10 ADCEMO N#CN[N+](=O)c1ccccc1[N+](=O)[O-] 105359379 573258916 /nfs/dbraw/zinc/25/89/16/573258916.db2.gz JBRFYKBZOOUUJZ-KTKRTIGZSA-N 1 1 192.134 1.670 10 10 ADCEMO N#CN[N+](=O)c1cccc([N+](=O)[O-])c1 105359386 573259038 /nfs/dbraw/zinc/25/90/38/573259038.db2.gz OSBOHNBMGKKKCL-KTKRTIGZSA-N 1 1 192.134 1.670 10 10 ADCEMO CN(C)c1ccc([N+](=O)NC#N)cc1 105359430 573262550 /nfs/dbraw/zinc/26/25/50/573262550.db2.gz WFJXPNJKLIYEDR-QBFSEMIESA-N 1 1 190.206 1.828 10 10 ADCEMO COc1ccccc1[N+](=O)NC#N 105359402 573262587 /nfs/dbraw/zinc/26/25/87/573262587.db2.gz HEDFRELSKJTEFI-KHPPLWFESA-N 1 1 177.163 1.770 10 10 ADCEMO COc1cccc([N+](=O)NC#N)c1 105359411 573262906 /nfs/dbraw/zinc/26/29/06/573262906.db2.gz LUIFFCPYIVZEKQ-KHPPLWFESA-N 1 1 177.163 1.770 10 10 ADCEMO CC[N@@H+](C)Cc1cccc(OC)c1O 132545378 573312965 /nfs/dbraw/zinc/31/29/65/573312965.db2.gz JPMXIJAQAUGUBN-UHFFFAOYSA-N 1 1 195.262 1.853 10 10 ADCEMO Nc1ccc(C[N@@H+]2C[C@H]3C[C@H]3C2)cc1 107133595 573368597 /nfs/dbraw/zinc/36/85/97/573368597.db2.gz AXRVBOHFVNNRCX-PHIMTYICSA-N 1 1 188.274 1.721 10 10 ADCEMO Cc1ccc(F)c(O)c1C[NH3+] 211958299 573614506 /nfs/dbraw/zinc/61/45/06/573614506.db2.gz KWRFOUOAYOMIHQ-UHFFFAOYSA-N 1 1 155.172 1.298 10 10 ADCEMO C[C@@H]1c2c(O)ccc(O)c2CC[N@@H+]1C 238462009 573640099 /nfs/dbraw/zinc/64/00/99/573640099.db2.gz YEIZOXFDQHGAMZ-SSDOTTSWSA-N 1 1 193.246 1.647 10 10 ADCEMO COc1cc(F)cc(O)c1C(C)(C)[NH3+] 258092127 573685624 /nfs/dbraw/zinc/68/56/24/573685624.db2.gz JUFROZYVILVNFO-UHFFFAOYSA-N 1 1 199.225 1.734 10 10 ADCEMO Cc1ccc(F)c(O)c1[C@@](C)([NH3+])CO 238490979 573711057 /nfs/dbraw/zinc/71/10/57/573711057.db2.gz JCUICZDYVHZWHI-JTQLQIEISA-N 1 1 199.225 1.006 10 10 ADCEMO C[C@]([NH3+])(CCO)c1cccc(F)c1O 238502575 573786417 /nfs/dbraw/zinc/78/64/17/573786417.db2.gz RASABGPUYBAIQJ-JTQLQIEISA-N 1 1 199.225 1.088 10 10 ADCEMO CC(C)([NH3+])c1c(O)ccc(F)c1F 258133652 573802780 /nfs/dbraw/zinc/80/27/80/573802780.db2.gz RQMMJGCBXNUSBJ-UHFFFAOYSA-N 1 1 187.189 1.864 10 10 ADCEMO C[NH2+][C@H](C)c1ccc([O-])c(C[NH3+])c1 257893586 573885316 /nfs/dbraw/zinc/88/53/16/573885316.db2.gz NTUYZEKIASFLIZ-SSDOTTSWSA-N 1 1 180.251 1.131 10 10 ADCEMO Oc1ccc([C@@H]2[NH2+]CCS2)cc1O 87602295 573975872 /nfs/dbraw/zinc/97/58/72/573975872.db2.gz JGMIDXXKFJSVGH-SECBINFHSA-N 1 1 197.259 1.433 10 10 ADCEMO C[C@H]([NH3+])c1cc(F)cc(F)c1O 104405188 573978098 /nfs/dbraw/zinc/97/80/98/573978098.db2.gz KQTCENUBEJTCLA-BYPYZUCNSA-N 1 1 173.162 1.690 10 10 ADCEMO C[NH2+][C@H](C)c1cc(C)cc(C=O)c1O 104523696 574025595 /nfs/dbraw/zinc/02/55/95/574025595.db2.gz LSRPPJPKUFBPMK-MRVPVSSYSA-N 1 1 193.246 1.794 10 10 ADCEMO CC[N@H+]1CCc2cccc(O)c2C1 221272089 1169351224 /nfs/dbraw/zinc/35/12/24/1169351224.db2.gz KATOLBDJICROGM-UHFFFAOYSA-N 1 1 177.247 1.770 10 10 ADCEMO CC[N@@H+](C)Cc1ccc(O)c(O)c1 307698423 1169537095 /nfs/dbraw/zinc/53/70/95/1169537095.db2.gz HXVRZMKFSHNVJV-UHFFFAOYSA-N 1 1 181.235 1.550 10 10 ADCEMO C[C@H]1c2cc(O)c(O)cc2CC[N@@H+]1C 1715917 571681688 /nfs/dbraw/zinc/68/16/88/571681688.db2.gz RKMGOUZXGHZLBJ-ZETCQYMHSA-N 1 1 193.246 1.647 10 10 endogenous,in-man ADCEMO Cc1ccc(C(=O)C[N+]#N)c(C)c1 725386918 571718608 /nfs/dbraw/zinc/71/86/08/571718608.db2.gz YYFNBZKXMINILK-UHFFFAOYSA-N 1 1 175.211 1.796 10 10 ADCEMO Cc1cc(C[NH3+])c([O-])c2c1CC[C@H]2[NH3+] 26167218 571762236 /nfs/dbraw/zinc/76/22/36/571762236.db2.gz BRHQICOVDCJHMX-SECBINFHSA-N 1 1 192.262 1.105 10 10 ADCEMO CC(C)[N@@H+](C)Cc1cc(N)ccc1O 37272260 571764844 /nfs/dbraw/zinc/76/48/44/571764844.db2.gz MGZDCCLYTBMELC-UHFFFAOYSA-N 1 1 194.278 1.815 10 10 ADCEMO Cc1cc(C[NH3+])c([O-])c2c1CC[C@@H]2[NH3+] 26167214 571766010 /nfs/dbraw/zinc/76/60/10/571766010.db2.gz BRHQICOVDCJHMX-VIFPVBQESA-N 1 1 192.262 1.105 10 10 ADCEMO C[N@@H+](CCCO)Cc1ccc(N)cc1 38973956 571774065 /nfs/dbraw/zinc/77/40/65/571774065.db2.gz IZXDTVNLBIBTLJ-UHFFFAOYSA-N 1 1 194.278 1.083 10 10 ADCEMO COc1ccc(C[NH3+])c(O)c1Cl 214506151 571795024 /nfs/dbraw/zinc/79/50/24/571795024.db2.gz HLQJAHJUZKMYPT-UHFFFAOYSA-N 1 1 187.626 1.513 10 10 ADCEMO Oc1ccc(Cc2[nH]cc[nH+]2)cc1O 40466246 571955001 /nfs/dbraw/zinc/95/50/01/571955001.db2.gz IEMBTLGKRWPRDN-UHFFFAOYSA-N 1 1 190.202 1.412 10 10 ADCEMO C[C@@H]1Cc2cc(O)c(O)cc2C[N@H+]1C 33641855 572028260 /nfs/dbraw/zinc/02/82/60/572028260.db2.gz KPZWDZWSZBGIGA-SSDOTTSWSA-N 1 1 193.246 1.474 10 10 ADCEMO C[C@H]1Cc2cc(O)c(O)cc2C[N@H+]1C 33641856 572028487 /nfs/dbraw/zinc/02/84/87/572028487.db2.gz KPZWDZWSZBGIGA-ZETCQYMHSA-N 1 1 193.246 1.474 10 10 ADCEMO CC[N@@H+](C)CCOc1ccc(N)cc1 37078094 572082844 /nfs/dbraw/zinc/08/28/44/572082844.db2.gz HXNSRWSCZAIFEI-UHFFFAOYSA-N 1 1 194.278 1.599 10 10 ADCEMO CCC[N@@H+](C)Cc1cc(N)ccc1O 37273348 572110796 /nfs/dbraw/zinc/11/07/96/572110796.db2.gz YAQOOZBBHYFIML-UHFFFAOYSA-N 1 1 194.278 1.816 10 10 ADCEMO C[C@H](O)C[NH2+]Cc1cccc(F)c1O 83343148 572203980 /nfs/dbraw/zinc/20/39/80/572203980.db2.gz RMYDMXBZUAIWPG-ZETCQYMHSA-N 1 1 199.225 1.002 10 10 ADCEMO OCCC[NH2+]Cc1cccc(F)c1O 83343153 572205438 /nfs/dbraw/zinc/20/54/38/572205438.db2.gz KWZKXIIHBBRRCC-UHFFFAOYSA-N 1 1 199.225 1.003 10 10 ADCEMO C[N@H+]1CCC[C@H]1Cc1ccc(N)cc1 39416767 572365654 /nfs/dbraw/zinc/36/56/54/572365654.db2.gz VDSNKERDALCECS-LBPRGKRZSA-N 1 1 190.290 1.906 10 10 ADCEMO C[C@H](CCCO)[NH2+]c1ccc(N)cc1 87344771 572421860 /nfs/dbraw/zinc/42/18/60/572421860.db2.gz KUFZFDPPIWFOBI-SECBINFHSA-N 1 1 194.278 1.842 10 10 ADCEMO Cc1cc(N(C)C)ccc1[C@@H]([NH3+])CN 44469555 572421861 /nfs/dbraw/zinc/42/18/61/572421861.db2.gz SMJNJVHEUXJOLD-NSHDSACASA-N 1 1 193.294 1.020 10 10 ADCEMO C[C@@H](CCCO)[NH2+]c1ccc(N)cc1 87344769 572422701 /nfs/dbraw/zinc/42/27/01/572422701.db2.gz KUFZFDPPIWFOBI-VIFPVBQESA-N 1 1 194.278 1.842 10 10 ADCEMO Cn1ccc2c(C(=O)C[NH3+])cccc21 76632991 572423465 /nfs/dbraw/zinc/42/34/65/572423465.db2.gz YEEGJHYFJSXJRX-UHFFFAOYSA-N 1 1 188.230 1.320 10 10 ADCEMO C[N@H+]1CC[C@H](N)[C@H]1c1ccccc1O 250560159 572480415 /nfs/dbraw/zinc/48/04/15/572480415.db2.gz CGNVQOHCXXCWSV-GXSJLCMTSA-N 1 1 192.262 1.096 10 10 ADCEMO CN1CC[C@H]([NH3+])[C@H]1c1ccccc1O 250560159 572480420 /nfs/dbraw/zinc/48/04/20/572480420.db2.gz CGNVQOHCXXCWSV-GXSJLCMTSA-N 1 1 192.262 1.096 10 10 ADCEMO C[N@H+]1CC[C@@H](N)[C@H]1c1ccccc1O 250560161 572482829 /nfs/dbraw/zinc/48/28/29/572482829.db2.gz CGNVQOHCXXCWSV-MWLCHTKSSA-N 1 1 192.262 1.096 10 10 ADCEMO CN1CC[C@@H]([NH3+])[C@H]1c1ccccc1O 250560161 572482834 /nfs/dbraw/zinc/48/28/34/572482834.db2.gz CGNVQOHCXXCWSV-MWLCHTKSSA-N 1 1 192.262 1.096 10 10 ADCEMO C[C@@H](CCO)C[NH2+]c1ccc(N)cc1 85125627 572666520 /nfs/dbraw/zinc/66/65/20/572666520.db2.gz UAKMZHAWQMMAQJ-VIFPVBQESA-N 1 1 194.278 1.699 10 10 ADCEMO C[C@H](CCO)C[NH2+]c1ccc(N)cc1 85125630 572666908 /nfs/dbraw/zinc/66/69/08/572666908.db2.gz UAKMZHAWQMMAQJ-SECBINFHSA-N 1 1 194.278 1.699 10 10 ADCEMO C[N@@H+](CCF)Cc1ccc(N)cc1 87775877 572710630 /nfs/dbraw/zinc/71/06/30/572710630.db2.gz BZUMEAJIOHDSCR-UHFFFAOYSA-N 1 1 182.242 1.670 10 10 ADCEMO Cc1nn(C)c(C)c1[N+](=O)NC#N 71341067 572805506 /nfs/dbraw/zinc/80/55/06/572805506.db2.gz XSUYKIBWCDGVCC-XFXZXTDPSA-N 1 1 179.183 1.112 10 10 ADCEMO C[N@H+]1CC[C@H](N)[C@@H]1c1ccccc1O 75120461 572822202 /nfs/dbraw/zinc/82/22/02/572822202.db2.gz CGNVQOHCXXCWSV-ONGXEEELSA-N 1 1 192.262 1.096 10 10 ADCEMO CN1CC[C@H]([NH3+])[C@@H]1c1ccccc1O 75120461 572822204 /nfs/dbraw/zinc/82/22/04/572822204.db2.gz CGNVQOHCXXCWSV-ONGXEEELSA-N 1 1 192.262 1.096 10 10 ADCEMO C[N@H+]1CC[C@@H](N)[C@@H]1c1ccccc1O 75120463 572822736 /nfs/dbraw/zinc/82/27/36/572822736.db2.gz CGNVQOHCXXCWSV-KOLCDFICSA-N 1 1 192.262 1.096 10 10 ADCEMO CN1CC[C@@H]([NH3+])[C@@H]1c1ccccc1O 75120463 572822740 /nfs/dbraw/zinc/82/27/40/572822740.db2.gz CGNVQOHCXXCWSV-KOLCDFICSA-N 1 1 192.262 1.096 10 10 ADCEMO [NH3+][C@H]1COc2c(F)cc(F)c(O)c21 713760796 572827315 /nfs/dbraw/zinc/82/73/15/572827315.db2.gz HYHVGDMPXHICCG-YFKPBYRVSA-N 1 1 187.145 1.063 10 10 ADCEMO [NH3+][C@@H]1COc2c(F)cc(F)c(O)c21 713760795 572828267 /nfs/dbraw/zinc/82/82/67/572828267.db2.gz HYHVGDMPXHICCG-RXMQYKEDSA-N 1 1 187.145 1.063 10 10 ADCEMO CN(C)c1ccc(C([NH3+])C=O)cc1 308162387 572877344 /nfs/dbraw/zinc/87/73/44/572877344.db2.gz NLTSKBGHUPSXBH-JXMROGBWSA-N 1 1 178.235 1.568 10 10 ADCEMO Cc1cc(C)c(O)c(CNCC[NH3+])c1 75597022 572893433 /nfs/dbraw/zinc/89/34/33/572893433.db2.gz GLRHIOMUBZHODV-UHFFFAOYSA-N 1 1 194.278 1.057 10 10 ADCEMO [NH3+][C@@H]1CC(=O)c2cc(Cl)cc(O)c21 713796322 572956930 /nfs/dbraw/zinc/95/69/30/572956930.db2.gz SFIIJWDPGFOLDX-ZCFIWIBFSA-N 1 1 197.621 1.632 10 10 ADCEMO [NH3+][C@H]1CC(=O)c2cc(Cl)cc(O)c21 713796312 572957344 /nfs/dbraw/zinc/95/73/44/572957344.db2.gz SFIIJWDPGFOLDX-LURJTMIESA-N 1 1 197.621 1.632 10 10 ADCEMO CC(C)c1ncc(CSCC[NH3+])[nH]1 238180383 572970447 /nfs/dbraw/zinc/97/04/47/572970447.db2.gz DUUKVIBVVGUIEW-UHFFFAOYSA-N 1 1 199.323 1.725 10 10 ADCEMO C[N@H+]1CC[C@@H](Oc2ccc(N)cc2)C1 113279388 572993887 /nfs/dbraw/zinc/99/38/87/572993887.db2.gz ICTGXNILNPWNLH-LLVKDONJSA-N 1 1 192.262 1.352 10 10 ADCEMO Oc1cccc(F)c1[C@@H]1CC[NH2+]1 104526278 572998073 /nfs/dbraw/zinc/99/80/73/572998073.db2.gz KVMKRDVQZWJCOQ-ZETCQYMHSA-N 1 1 167.183 1.566 10 10 ADCEMO C[N@H+]1CC[C@H](Oc2ccc(N)cc2)C1 113279386 572999534 /nfs/dbraw/zinc/99/95/34/572999534.db2.gz ICTGXNILNPWNLH-NSHDSACASA-N 1 1 192.262 1.352 10 10 ADCEMO N[C@@H](C[NH2+]C1CC1)c1ccccc1O 258223306 573016318 /nfs/dbraw/zinc/01/63/18/573016318.db2.gz QYJNRSCYLSSKGV-JTQLQIEISA-N 1 1 192.262 1.144 10 10 ADCEMO CO[NH2+]c1ccc(N)cc1 104565363 573018079 /nfs/dbraw/zinc/01/80/79/573018079.db2.gz IHWPTLPROWODBQ-UHFFFAOYSA-N 1 1 138.170 1.242 10 10 ADCEMO Oc1cc(F)ccc1[C@H]1CC[NH2+]1 104573728 573024317 /nfs/dbraw/zinc/02/43/17/573024317.db2.gz NHJUTVNBQYJMAN-MRVPVSSYSA-N 1 1 167.183 1.566 10 10 ADCEMO CC[C@@H]([NH3+])c1c(O)ccc(F)c1O 238269159 573074718 /nfs/dbraw/zinc/07/47/18/573074718.db2.gz DBLNCHMUTOIHSJ-ZCFIWIBFSA-N 1 1 185.198 1.647 10 10 ADCEMO CC(=O)[C@@H]([NH3+])c1cccc(F)c1O 104671878 573160697 /nfs/dbraw/zinc/16/06/97/573160697.db2.gz DYCOUGBHGOSJPV-MRVPVSSYSA-N 1 1 183.182 1.120 10 10 ADCEMO CC(=O)[C@H]([NH3+])c1cccc(F)c1O 104671873 573162017 /nfs/dbraw/zinc/16/20/17/573162017.db2.gz DYCOUGBHGOSJPV-QMMMGPOBSA-N 1 1 183.182 1.120 10 10 ADCEMO CC(=O)[C@H]([NH3+])c1ccc(F)cc1O 104675046 573167139 /nfs/dbraw/zinc/16/71/39/573167139.db2.gz NBKFTYZXEMDFEX-VIFPVBQESA-N 1 1 183.182 1.120 10 10 ADCEMO CC1=C(C2([NH3+])CC2)C(=O)NC(=O)C1C 104680205 573180130 /nfs/dbraw/zinc/18/01/30/573180130.db2.gz OCJXFEDBWRLXEY-UHFFFAOYSA-N 1 1 194.234 1.057 10 10 ADCEMO CC(=O)[C@@H]([NH3+])c1ccc(N(C)C)cc1 104683274 573182102 /nfs/dbraw/zinc/18/21/02/573182102.db2.gz YLKNBMMKDUVHGL-LLVKDONJSA-N 1 1 192.262 1.341 10 10 ADCEMO CC(=O)[C@H]([NH3+])c1ccc(N(C)C)cc1 104683271 573182699 /nfs/dbraw/zinc/18/26/99/573182699.db2.gz YLKNBMMKDUVHGL-NSHDSACASA-N 1 1 192.262 1.341 10 10 ADCEMO Oc1ccc(F)c([C@@H]2CCC[NH2+]2)c1O 257969044 573201076 /nfs/dbraw/zinc/20/10/76/573201076.db2.gz CQPDTJFVZPRIJC-ZETCQYMHSA-N 1 1 197.209 1.661 10 10 ADCEMO COc1cc(F)cc(O)c1C1([NH3+])CC1 257972792 573211186 /nfs/dbraw/zinc/21/11/86/573211186.db2.gz CYNYUDMMXPFRRK-UHFFFAOYSA-N 1 1 197.209 1.488 10 10 ADCEMO C[NH2+][C@@H](C)c1cc(F)c(F)cc1O 238325929 573259741 /nfs/dbraw/zinc/25/97/41/573259741.db2.gz LASCWDIHTFWQAH-YFKPBYRVSA-N 1 1 187.189 1.951 10 10 ADCEMO C[NH2+][C@H](C)c1cc(F)c(F)cc1O 238331271 573275281 /nfs/dbraw/zinc/27/52/81/573275281.db2.gz LASCWDIHTFWQAH-RXMQYKEDSA-N 1 1 187.189 1.951 10 10 ADCEMO C[C@H]([NH3+])C1SC=CC1=O 106068865 573291414 /nfs/dbraw/zinc/29/14/14/573291414.db2.gz MXSWQGXZUVIPCU-BYPYZUCNSA-N 1 1 143.211 1.473 10 10 ADCEMO CC[N@@H+](C)Cc1ccc(OC)cc1O 132550293 573318263 /nfs/dbraw/zinc/31/82/63/573318263.db2.gz NBXDXLAJQFXUTQ-UHFFFAOYSA-N 1 1 195.262 1.853 10 10 ADCEMO COC(=[NH2+])Cc1ccc(N)cc1 238341793 573320458 /nfs/dbraw/zinc/32/04/58/573320458.db2.gz PBBRUBKINYEKGD-UHFFFAOYSA-N 1 1 164.208 1.435 10 10 ADCEMO CC[N@@H+](C)Cc1cc(OC)ccc1O 132543873 573322396 /nfs/dbraw/zinc/32/23/96/573322396.db2.gz KCFCPQDBCHMEPD-UHFFFAOYSA-N 1 1 195.262 1.853 10 10 ADCEMO C[C@H](O)CC[NH2+]c1ccc(N)cc1 82991249 573352842 /nfs/dbraw/zinc/35/28/42/573352842.db2.gz DKQHRUFOTMNTAS-QMMMGPOBSA-N 1 1 180.251 1.452 10 10 ADCEMO [NH3+]CC(F)(F)c1ccc(O)c(O)c1 107270886 573464413 /nfs/dbraw/zinc/46/44/13/573464413.db2.gz BFZBRFPOFDNMQP-UHFFFAOYSA-N 1 1 189.161 1.148 10 10 ADCEMO C[C@@H]([NH3+])c1c(O)ccc(F)c1O 238416100 573487207 /nfs/dbraw/zinc/48/72/07/573487207.db2.gz XAJGKCGJJPJTLA-SCSAIBSYSA-N 1 1 171.171 1.257 10 10 ADCEMO C[NH2+]Cc1cc(F)c(F)cc1O 107333311 573531256 /nfs/dbraw/zinc/53/12/56/573531256.db2.gz PBSYJSJWXOTRIA-UHFFFAOYSA-N 1 1 173.162 1.390 10 10 ADCEMO C[C@@]([NH3+])(CCO)c1c(O)cccc1F 238429815 573533983 /nfs/dbraw/zinc/53/39/83/573533983.db2.gz QAHDBORGCWZGBB-SNVBAGLBSA-N 1 1 199.225 1.088 10 10 ADCEMO C[NH2+]Cc1cc(F)c(Cl)cc1O 107350567 573539364 /nfs/dbraw/zinc/53/93/64/573539364.db2.gz QVXLLZJBMVSJLX-UHFFFAOYSA-N 1 1 189.617 1.904 10 10 ADCEMO C[C@@]([NH3+])(CCO)c1cccc(F)c1O 238433360 573569275 /nfs/dbraw/zinc/56/92/75/573569275.db2.gz RASABGPUYBAIQJ-SNVBAGLBSA-N 1 1 199.225 1.088 10 10 ADCEMO COc1c(C)cc2c(c1O)C[N@H+](C)C2 238444141 573570933 /nfs/dbraw/zinc/57/09/33/573570933.db2.gz GKDPWPNOFKBYAG-UHFFFAOYSA-N 1 1 193.246 1.655 10 10 ADCEMO C[C@H]1CC[N@H+]1Cc1ccc(N)cc1 86687977 573580641 /nfs/dbraw/zinc/58/06/41/573580641.db2.gz PGXSTZYHPQCXMT-VIFPVBQESA-N 1 1 176.263 1.863 10 10 ADCEMO C[C@@H]1CC[N@H+]1Cc1ccc(N)cc1 86687976 573580892 /nfs/dbraw/zinc/58/08/92/573580892.db2.gz PGXSTZYHPQCXMT-SECBINFHSA-N 1 1 176.263 1.863 10 10 ADCEMO Cc1ccc(C2([NH3+])CC2)c(O)c1F 238475034 573665811 /nfs/dbraw/zinc/66/58/11/573665811.db2.gz RHERDWAJEQKNOR-UHFFFAOYSA-N 1 1 181.210 1.788 10 10 ADCEMO COc1c(F)cc(F)c(O)c1C[NH3+] 258090649 573680875 /nfs/dbraw/zinc/68/08/75/573680875.db2.gz NXCISKZMCBVTKW-UHFFFAOYSA-N 1 1 189.161 1.138 10 10 ADCEMO COc1cc(F)cc(O)c1[C@@H](C)[NH3+] 258093595 573688806 /nfs/dbraw/zinc/68/88/06/573688806.db2.gz OFWYNJAOBSVHQA-RXMQYKEDSA-N 1 1 185.198 1.560 10 10 ADCEMO COc1cc(F)cc(O)c1[C@H](C)[NH3+] 258093597 573689152 /nfs/dbraw/zinc/68/91/52/573689152.db2.gz OFWYNJAOBSVHQA-YFKPBYRVSA-N 1 1 185.198 1.560 10 10 ADCEMO Cc1ccc([C@@](C)([NH3+])CO)c(O)c1F 238483843 573704911 /nfs/dbraw/zinc/70/49/11/573704911.db2.gz STNIHZSWHSJFNS-JTQLQIEISA-N 1 1 199.225 1.006 10 10 ADCEMO Cc1ccc(F)c(O)c1[C@](C)([NH3+])CO 238491204 573709587 /nfs/dbraw/zinc/70/95/87/573709587.db2.gz JCUICZDYVHZWHI-SNVBAGLBSA-N 1 1 199.225 1.006 10 10 ADCEMO Cc1ccc([C@](C)([NH3+])CO)c(O)c1F 238493338 573713137 /nfs/dbraw/zinc/71/31/37/573713137.db2.gz STNIHZSWHSJFNS-SNVBAGLBSA-N 1 1 199.225 1.006 10 10 ADCEMO C[C@]([NH3+])(CCO)c1c(O)cccc1F 238499968 573741965 /nfs/dbraw/zinc/74/19/65/573741965.db2.gz QAHDBORGCWZGBB-JTQLQIEISA-N 1 1 199.225 1.088 10 10 ADCEMO [NH3+]Cc1cc(CN2CCC2)ccc1O 257868232 573759579 /nfs/dbraw/zinc/75/95/79/573759579.db2.gz SOFQZJHFLLNSQT-UHFFFAOYSA-N 1 1 192.262 1.057 10 10 ADCEMO C[N@@H+]1C[C@@H](N)C[C@@H]1c1ccccc1O 108340873 573766293 /nfs/dbraw/zinc/76/62/93/573766293.db2.gz LYBKFKLVTLDLTM-WCBMZHEXSA-N 1 1 192.262 1.096 10 10 ADCEMO C[N@H+]1C[C@@H](N)C[C@@H]1c1ccccc1O 108340873 573766297 /nfs/dbraw/zinc/76/62/97/573766297.db2.gz LYBKFKLVTLDLTM-WCBMZHEXSA-N 1 1 192.262 1.096 10 10 ADCEMO [NH3+]Cc1cc(Cl)c(F)cc1O 108368868 573777468 /nfs/dbraw/zinc/77/74/68/573777468.db2.gz OQPHRAPKBGQBFU-UHFFFAOYSA-N 1 1 175.590 1.643 10 10 ADCEMO C[N@H+]1CC[C@H](O)[C@@H]1c1ccccc1O 257885233 573832922 /nfs/dbraw/zinc/83/29/22/573832922.db2.gz WCGOTEIQFLEXIN-QWRGUYRKSA-N 1 1 193.246 1.130 10 10 ADCEMO C[NH2+][C@@H](C)c1ccc([O-])c(C[NH3+])c1 257893589 573887954 /nfs/dbraw/zinc/88/79/54/573887954.db2.gz NTUYZEKIASFLIZ-ZETCQYMHSA-N 1 1 180.251 1.131 10 10 ADCEMO Nc1ccc([NH2+]CC2CC(O)C2)cc1 84446029 573892889 /nfs/dbraw/zinc/89/28/89/573892889.db2.gz RUERRXWLGDRXRB-UHFFFAOYSA-N 1 1 192.262 1.452 10 10 ADCEMO CCSCc1cnc[nH]1 81914467 573973827 /nfs/dbraw/zinc/97/38/27/573973827.db2.gz WULVZVZQDPQHIO-UHFFFAOYSA-N 1 1 142.227 1.663 10 10 ADCEMO Oc1ccc([C@H]2[NH2+]CCS2)cc1O 87602296 573974403 /nfs/dbraw/zinc/97/44/03/573974403.db2.gz JGMIDXXKFJSVGH-VIFPVBQESA-N 1 1 197.259 1.433 10 10 ADCEMO CC[NH2+]Cc1ccc(F)cc1O 258194020 573977551 /nfs/dbraw/zinc/97/75/51/573977551.db2.gz UPMHWXCUMDQGLF-UHFFFAOYSA-N 1 1 169.199 1.641 10 10 ADCEMO [NH3+]Cc1c(O)c(O)cc(Cl)c1F 258196400 573988204 /nfs/dbraw/zinc/98/82/04/573988204.db2.gz XVNFDXNKMMNLMB-UHFFFAOYSA-N 1 1 191.589 1.349 10 10 ADCEMO Oc1cc(F)ccc1[C@@H]1CC[NH2+]1 104460504 573988784 /nfs/dbraw/zinc/98/87/84/573988784.db2.gz NHJUTVNBQYJMAN-QMMMGPOBSA-N 1 1 167.183 1.566 10 10 ADCEMO Oc1c(F)cc(F)cc1[C@@H]1CC[NH2+]1 104459233 573989906 /nfs/dbraw/zinc/98/99/06/573989906.db2.gz SCHRGWWJLKGUJG-QMMMGPOBSA-N 1 1 185.173 1.705 10 10 ADCEMO C[NH2+][C@H](C)c1cccc(F)c1O 104522477 574024628 /nfs/dbraw/zinc/02/46/28/574024628.db2.gz ODZNVRDUZXGNGY-ZCFIWIBFSA-N 1 1 169.199 1.812 10 10 ADCEMO C[C@@H](CO)[N@@H+](C)Cc1ccccc1O 220120705 582747553 /nfs/dbraw/zinc/74/75/53/582747553.db2.gz WJLZPISSSYBRDW-VIFPVBQESA-N 1 1 195.262 1.205 10 10 ADCEMO CC[N@@H+](C)Cc1c(O)cccc1OC 768237820 582834964 /nfs/dbraw/zinc/83/49/64/582834964.db2.gz VFALXGLEYYQUKX-UHFFFAOYSA-N 1 1 195.262 1.853 10 10 ADCEMO C[C@H](CO)[NH2+]Cc1cccc(F)c1O 135095449 583480922 /nfs/dbraw/zinc/48/09/22/583480922.db2.gz ZMQJAVXGQFIHJQ-SSDOTTSWSA-N 1 1 199.225 1.002 10 10 ADCEMO CC[N@@H+](C)Cc1cc(F)ccc1O 226562124 697692845 /nfs/dbraw/zinc/69/28/45/697692845.db2.gz BWJIFOGOJFLDKB-UHFFFAOYSA-N 1 1 183.226 1.983 10 10 ADCEMO C[C@H]([NH2+]Cc1ccccc1O)[C@@H](C)N 393691104 698022067 /nfs/dbraw/zinc/02/20/67/698022067.db2.gz PYAWCARKUCTYPG-BDAKNGLRSA-N 1 1 194.278 1.218 10 10 ADCEMO C[C@H](N)[C@H](C)[NH2+]Cc1ccccc1O 393691106 698022215 /nfs/dbraw/zinc/02/22/15/698022215.db2.gz PYAWCARKUCTYPG-IUCAKERBSA-N 1 1 194.278 1.218 10 10 ADCEMO C[C@H](N)[C@@H](C)[NH2+]Cc1ccccc1O 393691105 698022229 /nfs/dbraw/zinc/02/22/29/698022229.db2.gz PYAWCARKUCTYPG-DTWKUNHWSA-N 1 1 194.278 1.218 10 10 ADCEMO C[C@@H](N)[C@@H](C)[NH2+]Cc1ccccc1O 393691107 698022279 /nfs/dbraw/zinc/02/22/79/698022279.db2.gz PYAWCARKUCTYPG-RKDXNWHRSA-N 1 1 194.278 1.218 10 10 ADCEMO C[N@@H+](Cc1cc(N)ccc1O)C1CC1 37273182 343165539 /nfs/dbraw/zinc/16/55/39/343165539.db2.gz TYQXJLBHGLBMOG-UHFFFAOYSA-N 1 1 192.262 1.569 10 10 ADCEMO CC(=O)C(Cc1ccccc1)[N+]#N 62718607 166234789 /nfs/dbraw/zinc/23/47/89/166234789.db2.gz BUMIVEZPKGODRL-UHFFFAOYSA-N 1 1 174.203 1.489 10 10 ADCEMO CC[N@@H+](C)CCc1ccc(N)cc1 37078990 167141842 /nfs/dbraw/zinc/14/18/42/167141842.db2.gz ZQVLMCKLNOXWQI-UHFFFAOYSA-N 1 1 178.279 1.763 10 10 ADCEMO CC[N@@H+](C)Cc1cc(N)ccc1O 37273138 167144857 /nfs/dbraw/zinc/14/48/57/167144857.db2.gz FPWNPXQGVHKBHV-UHFFFAOYSA-N 1 1 180.251 1.426 10 10 ADCEMO CC[NH2+]Cc1cccc(F)c1O 83339956 167278901 /nfs/dbraw/zinc/27/89/01/167278901.db2.gz XMJZXCJUMIQKOQ-UHFFFAOYSA-N 1 1 169.199 1.641 10 10 ADCEMO CCOC(=O)c1ccc(O)c(C[NH3+])c1 222915793 167371317 /nfs/dbraw/zinc/37/13/17/167371317.db2.gz WTERNSOKTYKIKR-UHFFFAOYSA-N 1 1 195.218 1.028 10 10 ADCEMO C[N@H+]1CCC[C@@H]1Cc1ccc(N)cc1 39416766 167905974 /nfs/dbraw/zinc/90/59/74/167905974.db2.gz VDSNKERDALCECS-GFCCVEGCSA-N 1 1 190.290 1.906 10 10 ADCEMO C[NH2+]Cc1ccc2[nH]cc(C)c2c1O 82888073 168017777 /nfs/dbraw/zinc/01/77/77/168017777.db2.gz PRPDTNREDHEFCV-UHFFFAOYSA-N 1 1 190.246 1.901 10 10 ADCEMO C[NH2+]Cc1ccc(F)cc1O 82844031 168018012 /nfs/dbraw/zinc/01/80/12/168018012.db2.gz YNNMFFRYNRBRII-UHFFFAOYSA-N 1 1 155.172 1.251 10 10 ADCEMO C[NH2+]Cc1cccc(F)c1O 82844034 168018841 /nfs/dbraw/zinc/01/88/41/168018841.db2.gz DOIHLIXUHFIFQM-UHFFFAOYSA-N 1 1 155.172 1.251 10 10 ADCEMO C[NH2+][C@@H](C)c1ccc(F)cc1O 62744662 168034342 /nfs/dbraw/zinc/03/43/42/168034342.db2.gz OSRPRJKBIQMTKF-LURJTMIESA-N 1 1 169.199 1.812 10 10 ADCEMO C[NH2+][C@@H](C)c1c(O)cccc1F 34666357 168034860 /nfs/dbraw/zinc/03/48/60/168034860.db2.gz WXRJPPKPAJJEDZ-LURJTMIESA-N 1 1 169.199 1.812 10 10 ADCEMO C[NH2+][C@H](C)c1c(O)cccc1F 34666358 168051684 /nfs/dbraw/zinc/05/16/84/168051684.db2.gz WXRJPPKPAJJEDZ-ZCFIWIBFSA-N 1 1 169.199 1.812 10 10 ADCEMO C[NH2+][C@H](C)c1ccc(F)cc1O 62744663 168052321 /nfs/dbraw/zinc/05/23/21/168052321.db2.gz OSRPRJKBIQMTKF-ZCFIWIBFSA-N 1 1 169.199 1.812 10 10 ADCEMO COCC[NH2+]Cc1cccc(F)c1O 83343141 168168415 /nfs/dbraw/zinc/16/84/15/168168415.db2.gz PGHSBPCIONPQMM-UHFFFAOYSA-N 1 1 199.225 1.267 10 10 ADCEMO COC[C@@H](C)C[NH2+]c1ccc(N)cc1 45685599 168178908 /nfs/dbraw/zinc/17/89/08/168178908.db2.gz DHGSZFDZOFROTK-VIFPVBQESA-N 1 1 194.278 1.963 10 10 ADCEMO COC[C@H](C)C[NH2+]c1ccc(N)cc1 45685601 168187117 /nfs/dbraw/zinc/18/71/17/168187117.db2.gz DHGSZFDZOFROTK-SECBINFHSA-N 1 1 194.278 1.963 10 10 ADCEMO COc1c(C[NH3+])c(O)cc2occc12 82891972 168225108 /nfs/dbraw/zinc/22/51/08/168225108.db2.gz QFBWZSIOYKYCCT-UHFFFAOYSA-N 1 1 193.202 1.606 10 10 ADCEMO COc1cc(O)c(C[NH3+])c2occc12 82891974 168237136 /nfs/dbraw/zinc/23/71/36/168237136.db2.gz CLLYPWOOMNZIQJ-UHFFFAOYSA-N 1 1 193.202 1.606 10 10 ADCEMO C[C@@H]([NH3+])C1SC=CC1=O 106068868 168375431 /nfs/dbraw/zinc/37/54/31/168375431.db2.gz MXSWQGXZUVIPCU-SCSAIBSYSA-N 1 1 143.211 1.473 10 10 ADCEMO C[C@@H](O)C[NH2+]Cc1cccc(F)c1O 83343149 168395897 /nfs/dbraw/zinc/39/58/97/168395897.db2.gz RMYDMXBZUAIWPG-SSDOTTSWSA-N 1 1 199.225 1.002 10 10 ADCEMO Cc1noc2c(C[NH3+])c(O)ccc12 82870226 169003958 /nfs/dbraw/zinc/00/39/58/169003958.db2.gz PGAIYNPAZBARLB-UHFFFAOYSA-N 1 1 178.191 1.301 10 10 ADCEMO Cn1cc[nH+]c1Cc1ccc(N)cc1 82530032 169052446 /nfs/dbraw/zinc/05/24/46/169052446.db2.gz ORZRLAXRNHPVGC-UHFFFAOYSA-N 1 1 187.246 1.593 10 10 ADCEMO N#CN[N+](=O)c1ccccc1 100434991 169091182 /nfs/dbraw/zinc/09/11/82/169091182.db2.gz IIYWDRMGBBSUQS-KTKRTIGZSA-N 1 1 147.137 1.762 10 10 ADCEMO [NH3+]Cc1c(O)ccc(F)c1F 75926752 169219624 /nfs/dbraw/zinc/21/96/24/169219624.db2.gz KSBCJSXTAFYAMH-UHFFFAOYSA-N 1 1 159.135 1.129 10 10 ADCEMO [NH3+]Cc1cccc(C(F)(F)F)c1O 82636553 169224975 /nfs/dbraw/zinc/22/49/75/169224975.db2.gz ODOIIVJXYKKRSZ-UHFFFAOYSA-N 1 1 191.152 1.870 10 10 ADCEMO Nc1ccc(CCc2[nH]cc[nH+]2)cc1 82530036 169291509 /nfs/dbraw/zinc/29/15/09/169291509.db2.gz NBOLMDNLNZZDAV-UHFFFAOYSA-N 1 1 187.246 1.777 10 10 ADCEMO Nc1ccc([NH2+]O)cc1 34407676 169292730 /nfs/dbraw/zinc/29/27/30/169292730.db2.gz HVYJFTRWLWDIKG-UHFFFAOYSA-N 1 1 124.143 1.070 10 10 ADCEMO Nc1ccc([NH2+]C[C@H]2CCOC2)cc1 61146656 169293228 /nfs/dbraw/zinc/29/32/28/169293228.db2.gz WKYRRIVPDNXZFO-SECBINFHSA-N 1 1 192.262 1.717 10 10 ADCEMO Nc1ccc([NH2+]C[C@@H]2CCOC2)cc1 61146655 169293284 /nfs/dbraw/zinc/29/32/84/169293284.db2.gz WKYRRIVPDNXZFO-VIFPVBQESA-N 1 1 192.262 1.717 10 10 ADCEMO Nc1ccc(Cc2[nH]cc[nH+]2)cc1 38865350 171070487 /nfs/dbraw/zinc/07/04/87/171070487.db2.gz BDDWDZQKHIRQPM-UHFFFAOYSA-N 1 1 173.219 1.583 10 10 ADCEMO Oc1cccc(F)c1[C@@H]1CCC[NH2+]1 72201548 171109316 /nfs/dbraw/zinc/10/93/16/171109316.db2.gz CSOQXPIFZIKVOB-QMMMGPOBSA-N 1 1 181.210 1.956 10 10 ADCEMO Oc1c(F)cccc1[C@H]1CCC[NH2+]1 72201537 171109325 /nfs/dbraw/zinc/10/93/25/171109325.db2.gz JRIHQCCDMDNFDL-SECBINFHSA-N 1 1 181.210 1.956 10 10 ADCEMO Oc1cccc(F)c1[C@H]1CCC[NH2+]1 72201549 171109362 /nfs/dbraw/zinc/10/93/62/171109362.db2.gz CSOQXPIFZIKVOB-MRVPVSSYSA-N 1 1 181.210 1.956 10 10 ADCEMO Oc1c(F)cccc1[C@@H]1CCC[NH2+]1 72201536 171109408 /nfs/dbraw/zinc/10/94/08/171109408.db2.gz JRIHQCCDMDNFDL-VIFPVBQESA-N 1 1 181.210 1.956 10 10 ADCEMO [NH3+]C1(c2cccc(F)c2O)CCC1 82873607 171176452 /nfs/dbraw/zinc/17/64/52/171176452.db2.gz OXOIDVSQESEPGC-UHFFFAOYSA-N 1 1 181.210 1.869 10 10 ADCEMO [NH3+]C1(c2ccc(F)cc2O)CCC1 82873604 171176695 /nfs/dbraw/zinc/17/66/95/171176695.db2.gz CTOAMMFNLFLRDX-UHFFFAOYSA-N 1 1 181.210 1.869 10 10 ADCEMO Oc1c(F)cccc1[C@H]1COCC[NH2+]1 82909973 171177007 /nfs/dbraw/zinc/17/70/07/171177007.db2.gz FMKUGJJZRPPYHO-SECBINFHSA-N 1 1 197.209 1.192 10 10 ADCEMO Oc1c(F)cccc1[C@@H]1COCC[NH2+]1 82909972 171177404 /nfs/dbraw/zinc/17/74/04/171177404.db2.gz FMKUGJJZRPPYHO-VIFPVBQESA-N 1 1 197.209 1.192 10 10 ADCEMO Oc1c(F)cccc1C[NH2+]C1CC1 83340551 171181026 /nfs/dbraw/zinc/18/10/26/171181026.db2.gz FKFFKHGWNQCVIU-UHFFFAOYSA-N 1 1 181.210 1.783 10 10 ADCEMO C[N@H+]1CCc2c(ccc(O)c2O)C1 1999226 171221209 /nfs/dbraw/zinc/22/12/09/171221209.db2.gz OJWVUZYUSCZEDC-UHFFFAOYSA-N 1 1 179.219 1.086 10 10 ADCEMO C[NH+](C)Cc1c(O)cccc1F 238329631 344801487 /nfs/dbraw/zinc/80/14/87/344801487.db2.gz FDWBATMCJYYADO-UHFFFAOYSA-N 1 1 169.199 1.593 10 10 ADCEMO [NH3+][C@@H](CF)c1cccc(F)c1O 238574998 344813813 /nfs/dbraw/zinc/81/38/13/344813813.db2.gz TZTHGAGZFZGCRT-ZETCQYMHSA-N 1 1 173.162 1.501 10 10 ADCEMO Cc1ccc(F)c(O)c1[C@H]([NH3+])CF 238491089 344809275 /nfs/dbraw/zinc/80/92/75/344809275.db2.gz KZAOVMUDFCXAAA-SSDOTTSWSA-N 1 1 187.189 1.809 10 10 ADCEMO [NH3+][C@H](CF)c1cccc(F)c1O 238685456 344819072 /nfs/dbraw/zinc/81/90/72/344819072.db2.gz TZTHGAGZFZGCRT-SSDOTTSWSA-N 1 1 173.162 1.501 10 10 ADCEMO Cc1cc(F)c([O-])c([C@@H]([NH3+])CC[NH3+])c1 306830712 345644714 /nfs/dbraw/zinc/64/47/14/345644714.db2.gz JINWUVQTZRDLCL-VIFPVBQESA-N 1 1 198.241 1.188 10 10 ADCEMO Cc1ccc([C@@H]2CC[NH2+]2)c(O)c1F 307542249 346101843 /nfs/dbraw/zinc/10/18/43/346101843.db2.gz PTMCSPOBGGYTKX-QMMMGPOBSA-N 1 1 181.210 1.874 10 10 ADCEMO Cc1cc(Cl)c(O)c(C[NH3+])c1 29221635 343092477 /nfs/dbraw/zinc/09/24/77/343092477.db2.gz ZLKRFBXFJPARGR-UHFFFAOYSA-N 1 1 171.627 1.813 10 10 ADCEMO C[N@H+]1CC[C@H](Nc2ccccc2N)C1 42545140 343245486 /nfs/dbraw/zinc/24/54/86/343245486.db2.gz CIVXAZAOVVPWJH-VIFPVBQESA-N 1 1 191.278 1.385 10 10 ADCEMO C[N@H+]1CC[C@@H](Nc2ccc(N)cc2)C1 42544896 343245543 /nfs/dbraw/zinc/24/55/43/343245543.db2.gz IYFLNYTVZQBDHK-LLVKDONJSA-N 1 1 191.278 1.385 10 10 ADCEMO C[N@H+]1CC[C@@H](Nc2ccccc2N)C1 42545142 343245548 /nfs/dbraw/zinc/24/55/48/343245548.db2.gz CIVXAZAOVVPWJH-SECBINFHSA-N 1 1 191.278 1.385 10 10 ADCEMO C[N@H+]1CC[C@H](Nc2ccc(N)cc2)C1 42544895 343245768 /nfs/dbraw/zinc/24/57/68/343245768.db2.gz IYFLNYTVZQBDHK-NSHDSACASA-N 1 1 191.278 1.385 10 10 ADCEMO CC(C)(CO)C[NH2+]c1ccc(N)cc1 126807957 343797942 /nfs/dbraw/zinc/79/79/42/343797942.db2.gz AUCCTKREDYPQKS-UHFFFAOYSA-N 1 1 194.278 1.699 10 10 ADCEMO N#[N+]CC(=O)c1ccccc1 138144040 343988232 /nfs/dbraw/zinc/98/82/32/343988232.db2.gz SQWRBQSSMDXFQB-UHFFFAOYSA-N 1 1 147.157 1.179 10 10 ADCEMO Cc1ccc(F)c(O)c1[C@@H]([NH3+])CF 238490832 344809141 /nfs/dbraw/zinc/80/91/41/344809141.db2.gz KZAOVMUDFCXAAA-ZETCQYMHSA-N 1 1 187.189 1.809 10 10 ADCEMO CC[N@@H+](C)Cc1ccc(O)cc1O 306440526 345301274 /nfs/dbraw/zinc/30/12/74/345301274.db2.gz NVAZAWMRRNXRBL-UHFFFAOYSA-N 1 1 181.235 1.550 10 10 ADCEMO Oc1c(F)cccc1C[NH+]1CCC1 306595135 345472000 /nfs/dbraw/zinc/47/20/00/345472000.db2.gz SUYLWUJNDYPRKQ-UHFFFAOYSA-N 1 1 181.210 1.737 10 10 ADCEMO Cc1ccc([C@@H]([NH3+])CC[NH3+])c([O-])c1F 306736785 345583855 /nfs/dbraw/zinc/58/38/55/345583855.db2.gz QRXZPVWQFFEGTG-QMMMGPOBSA-N 1 1 198.241 1.188 10 10 ADCEMO Cc1cc(F)c([O-])c([C@H]([NH3+])CC[NH3+])c1 306830711 345644563 /nfs/dbraw/zinc/64/45/63/345644563.db2.gz JINWUVQTZRDLCL-SECBINFHSA-N 1 1 198.241 1.188 10 10 ADCEMO Cc1ccc(F)c([C@@H]([NH3+])CC[NH3+])c1[O-] 306880528 345676827 /nfs/dbraw/zinc/67/68/27/345676827.db2.gz GBIPHTWMUCJZTG-QMMMGPOBSA-N 1 1 198.241 1.188 10 10 ADCEMO Cc1ccc(F)c([C@H]([NH3+])CC[NH3+])c1[O-] 306880527 345676908 /nfs/dbraw/zinc/67/69/08/345676908.db2.gz GBIPHTWMUCJZTG-MRVPVSSYSA-N 1 1 198.241 1.188 10 10 ADCEMO Cc1ccc([C@H]([NH3+])CC[NH3+])c([O-])c1F 306887537 345683812 /nfs/dbraw/zinc/68/38/12/345683812.db2.gz QRXZPVWQFFEGTG-MRVPVSSYSA-N 1 1 198.241 1.188 10 10 ADCEMO Cc1ccc([C@H]2CC[NH2+]2)c(O)c1F 307275052 345940706 /nfs/dbraw/zinc/94/07/06/345940706.db2.gz PTMCSPOBGGYTKX-MRVPVSSYSA-N 1 1 181.210 1.874 10 10 ADCEMO Oc1ccc(C[NH+]2CCC2)cc1O 307402894 346020692 /nfs/dbraw/zinc/02/06/92/346020692.db2.gz IRDKLXQJEPAWND-UHFFFAOYSA-N 1 1 179.219 1.304 10 10 ADCEMO Oc1cc(F)ccc1[C@@H]1CCC[NH2+]1 40442617 351506878 /nfs/dbraw/zinc/50/68/78/351506878.db2.gz PEZJKCWHWWFRTL-VIFPVBQESA-N 1 1 181.210 1.956 10 10 ADCEMO Oc1cc(F)ccc1[C@H]1CCC[NH2+]1 72201545 351615903 /nfs/dbraw/zinc/61/59/03/351615903.db2.gz PEZJKCWHWWFRTL-SECBINFHSA-N 1 1 181.210 1.956 10 10 ADCEMO [NH3+][C@@H](CCF)c1cccc(F)c1O 575439695 352203962 /nfs/dbraw/zinc/20/39/62/352203962.db2.gz UQRNIBMAUVOTBH-QMMMGPOBSA-N 1 1 187.189 1.891 10 10 ADCEMO [NH3+][C@H](CCF)c1cccc(F)c1O 575439149 352204011 /nfs/dbraw/zinc/20/40/11/352204011.db2.gz UQRNIBMAUVOTBH-MRVPVSSYSA-N 1 1 187.189 1.891 10 10 ADCEMO CC(=O)[C@@H]([NH3+])c1ccc(F)cc1O 104675049 573168151 /nfs/dbraw/zinc/16/81/51/573168151.db2.gz NBKFTYZXEMDFEX-SECBINFHSA-N 1 1 183.182 1.120 10 10 ADCEMO Oc1ccc(F)c([C@H]2CCC[NH2+]2)c1O 257969041 573203305 /nfs/dbraw/zinc/20/33/05/573203305.db2.gz CQPDTJFVZPRIJC-SSDOTTSWSA-N 1 1 197.209 1.661 10 10 ADCEMO CN(C)c1ccc(C([NH3+])C=O)cc1 238311408 573203463 /nfs/dbraw/zinc/20/34/63/573203463.db2.gz NLTSKBGHUPSXBH-YFHOEESVSA-N 1 1 178.235 1.568 10 10 ADCEMO CC[C@H]([NH3+])c1c(O)ccc(F)c1O 238309366 573225143 /nfs/dbraw/zinc/22/51/43/573225143.db2.gz DBLNCHMUTOIHSJ-LURJTMIESA-N 1 1 185.198 1.647 10 10 ADCEMO C[NH2+][C@@H](CO)c1c(C)ccc(F)c1O 238354494 573338327 /nfs/dbraw/zinc/33/83/27/573338327.db2.gz APAPJEIWRMBLCZ-QMMMGPOBSA-N 1 1 199.225 1.093 10 10 ADCEMO C[C@@H](O)CC[NH2+]c1ccc(N)cc1 82991250 573348628 /nfs/dbraw/zinc/34/86/28/573348628.db2.gz DKQHRUFOTMNTAS-MRVPVSSYSA-N 1 1 180.251 1.452 10 10 ADCEMO Cc1cc([C@H](C)[NH3+])c(O)c(F)c1F 211734997 573400032 /nfs/dbraw/zinc/40/00/32/573400032.db2.gz AQWSHVDNRKPEAW-YFKPBYRVSA-N 1 1 187.189 1.999 10 10 ADCEMO Oc1cc(F)ccc1C[NH2+]C1CC1 258046968 573500857 /nfs/dbraw/zinc/50/08/57/573500857.db2.gz FCCGKOHPWQBNNY-UHFFFAOYSA-N 1 1 181.210 1.783 10 10 ADCEMO C[C@@H]1CC[N@H+]1CCc1ccc(N)cc1 86678153 573560148 /nfs/dbraw/zinc/56/01/48/573560148.db2.gz ZKMMGRIZULYEKQ-SNVBAGLBSA-N 1 1 190.290 1.906 10 10 ADCEMO C[C@H]1c2c(O)ccc(O)c2CC[N@@H+]1C 238471312 573656518 /nfs/dbraw/zinc/65/65/18/573656518.db2.gz YEIZOXFDQHGAMZ-ZETCQYMHSA-N 1 1 193.246 1.647 10 10 ADCEMO NC[C@@H](c1ccccc1O)[NH+]1CCC1 257868082 573756383 /nfs/dbraw/zinc/75/63/83/573756383.db2.gz SLNKZSBQUVYMRB-JTQLQIEISA-N 1 1 192.262 1.098 10 10 ADCEMO NC[C@H](c1ccccc1O)[NH+]1CCC1 257868085 573757173 /nfs/dbraw/zinc/75/71/73/573757173.db2.gz SLNKZSBQUVYMRB-SNVBAGLBSA-N 1 1 192.262 1.098 10 10 ADCEMO C[N@@H+]1C[C@H](N)C[C@@H]1c1ccccc1O 108340872 573768580 /nfs/dbraw/zinc/76/85/80/573768580.db2.gz LYBKFKLVTLDLTM-PSASIEDQSA-N 1 1 192.262 1.096 10 10 ADCEMO C[N@H+]1C[C@H](N)C[C@@H]1c1ccccc1O 108340872 573768588 /nfs/dbraw/zinc/76/85/88/573768588.db2.gz LYBKFKLVTLDLTM-PSASIEDQSA-N 1 1 192.262 1.096 10 10 ADCEMO Cc1cc(C2([NH3+])CC2)c(O)c(F)c1F 238516536 573804371 /nfs/dbraw/zinc/80/43/71/573804371.db2.gz VDBBHBSXEORPIB-UHFFFAOYSA-N 1 1 199.200 1.927 10 10 ADCEMO C[N@H+](CCCO)c1ccc(N)cc1 43444330 573804820 /nfs/dbraw/zinc/80/48/20/573804820.db2.gz VSUPOTSSSWMRSB-UHFFFAOYSA-N 1 1 180.251 1.087 10 10 ADCEMO C[N@@H+](CCCO)c1ccc(N)cc1 43444330 573804828 /nfs/dbraw/zinc/80/48/28/573804828.db2.gz VSUPOTSSSWMRSB-UHFFFAOYSA-N 1 1 180.251 1.087 10 10 ADCEMO [NH3+]C1(c2ccc(O)c(F)c2O)CCC1 258136209 573806955 /nfs/dbraw/zinc/80/69/55/573806955.db2.gz RZHVEAMMJNVHNE-UHFFFAOYSA-N 1 1 197.209 1.575 10 10 ADCEMO C[N@H+]1CC[C@H](O)[C@H]1c1ccccc1O 257885235 573830483 /nfs/dbraw/zinc/83/04/83/573830483.db2.gz WCGOTEIQFLEXIN-WDEREUQCSA-N 1 1 193.246 1.130 10 10 ADCEMO C[N@H+]1CC[C@@H](O)[C@@H]1c1ccccc1O 257885231 573831750 /nfs/dbraw/zinc/83/17/50/573831750.db2.gz WCGOTEIQFLEXIN-MNOVXSKESA-N 1 1 193.246 1.130 10 10 ADCEMO CC(C)([NH3+])c1c(O)cccc1F 238147096 573831807 /nfs/dbraw/zinc/83/18/07/573831807.db2.gz GHSPDDBQGWGTGK-UHFFFAOYSA-N 1 1 169.199 1.725 10 10 ADCEMO C[N@H+]1CC[C@@H](O)[C@H]1c1ccccc1O 257885229 573832273 /nfs/dbraw/zinc/83/22/73/573832273.db2.gz WCGOTEIQFLEXIN-GHMZBOCLSA-N 1 1 193.246 1.130 10 10 ADCEMO Cc1[nH+]c(N)cn1-c1ccc(N)cc1 238551992 573875745 /nfs/dbraw/zinc/87/57/45/573875745.db2.gz UPYRYVMMIDGQAB-UHFFFAOYSA-N 1 1 188.234 1.345 10 10 ADCEMO COC[C@H]([NH3+])c1cccc(F)c1O 104491199 574007585 /nfs/dbraw/zinc/00/75/85/574007585.db2.gz ZFIVMPZIRFAJEV-QMMMGPOBSA-N 1 1 185.198 1.178 10 10 ADCEMO COC[C@@H]([NH3+])c1cccc(F)c1O 104505066 574018770 /nfs/dbraw/zinc/01/87/70/574018770.db2.gz ZFIVMPZIRFAJEV-MRVPVSSYSA-N 1 1 185.198 1.178 10 10 ADCEMO Cc1cc([C@@H](C)[NH3+])c(O)c(F)c1F 104512403 574023749 /nfs/dbraw/zinc/02/37/49/574023749.db2.gz AQWSHVDNRKPEAW-RXMQYKEDSA-N 1 1 187.189 1.999 10 10 ADCEMO Oc1c(F)cccc1C[NH2+]CCF 308201002 629999642 /nfs/dbraw/zinc/99/96/42/629999642.db2.gz VDOUNMXQTHJTNJ-UHFFFAOYSA-N 1 1 187.189 1.590 10 10 ADCEMO CC[N@@H+](C)Cc1cccc(F)c1[O-] 159213015 631154816 /nfs/dbraw/zinc/15/48/16/631154816.db2.gz ONLARXYWEDJVSB-UHFFFAOYSA-N 1 1 183.226 1.983 10 10 ADCEMO