smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1ccc(N2CC[NH+](Cc3cc(Cl)c(F)cc3O)CC2)cc1 ZINC000816480447 1319162713 /nfs/dbraw/zinc/16/27/13/1319162713.db2.gz NIUVNLCKALJTIE-UHFFFAOYSA-N -1 2 336.794 3.213 20 10 EGCDLM Cc1ccnc(O[C@H]2CCC[N@H+](Cc3ccc(F)c(F)c3O)C2)c1 ZINC001233079635 1376564544 /nfs/dbraw/zinc/56/45/44/1376564544.db2.gz IFUOQZSJAOGIMP-AWEZNQCLSA-N -1 2 334.366 3.417 20 10 EGCDLM CC(=O)c1cc(F)cc(C[N@@H+](C)Cc2c(C)nc3sccn32)c1O ZINC000268465160 455690070 /nfs/dbraw/zinc/69/00/70/455690070.db2.gz GARWHESHWHFYMK-UHFFFAOYSA-N -1 2 347.415 3.384 20 10 EGCDLM COC(=O)C[N@H+](CCOc1ccccc1)Cc1cc(Cl)ccc1O ZINC000731845024 575212024 /nfs/dbraw/zinc/21/20/24/575212024.db2.gz NZZMBMMSZXHWLR-UHFFFAOYSA-N -1 2 349.814 3.100 20 10 EGCDLM Oc1c(Br)cc(F)cc1C[N@H+]1CC[C@@]2(C1)CCCOC2 ZINC001235304835 1376867125 /nfs/dbraw/zinc/86/71/25/1376867125.db2.gz DBUBYISFJGUXKL-OAHLLOKOSA-N -1 2 344.224 3.296 20 10 EGCDLM O=C(N[C@@H]1CCC[N@H+](Cc2c(O)cccc2F)C1)c1ccccc1F ZINC001137841831 1377628932 /nfs/dbraw/zinc/62/89/32/1377628932.db2.gz XAOIYYIJROWBJW-CYBMUJFWSA-N -1 2 346.377 3.065 20 10 EGCDLM CC(C)(C)OC(=O)N1CC[N@@H+](Cc2cccc(F)c2O)CC12CC2 ZINC001138128460 1377681577 /nfs/dbraw/zinc/68/15/77/1377681577.db2.gz LLXMTDSQEXIESS-UHFFFAOYSA-N -1 2 336.407 3.117 20 10 EGCDLM COc1c(O)c(C[N@@H+]2CCc3sccc3[C@@H]2C)ccc1[N+](=O)[O-] ZINC000278225570 455790973 /nfs/dbraw/zinc/79/09/73/455790973.db2.gz MDWVHYPVPHBRDR-JTQLQIEISA-N -1 2 334.397 3.490 20 10 EGCDLM CC[N@H+](Cc1cc(Br)ccc1O)[C@H](C)c1nnc(C)[nH]1 ZINC000839497218 1320928881 /nfs/dbraw/zinc/92/88/81/1320928881.db2.gz BAKBWZQXGWMHRT-SECBINFHSA-N -1 2 339.237 3.164 20 10 EGCDLM COc1c(O)c(C[N@H+](C)Cc2cc(F)cc(F)c2)ccc1[N+](=O)[O-] ZINC001321296065 1386869267 /nfs/dbraw/zinc/86/92/67/1386869267.db2.gz HNNZDAQUKVIGKC-UHFFFAOYSA-N -1 2 338.310 3.219 20 10 EGCDLM COc1ccc(OC)c2c1C[N@H+](Cc1c(O)cccc1Cl)C[C@H]2O ZINC000121106868 454391456 /nfs/dbraw/zinc/39/14/56/454391456.db2.gz LAKXBRWQUVAXIH-OAHLLOKOSA-N -1 2 349.814 3.112 20 10 EGCDLM CC(C)CO[C@H](C)c1noc(C[N@H+](C)Cc2cc(F)ccc2O)n1 ZINC000272252998 455892377 /nfs/dbraw/zinc/89/23/77/455892377.db2.gz CIURNRUEJMRZQF-GFCCVEGCSA-N -1 2 337.395 3.280 20 10 EGCDLM C[N@H+](Cc1ccc([S@@](C)=O)cc1)Cc1cc(F)cc(F)c1O ZINC000894061792 1306197323 /nfs/dbraw/zinc/19/73/23/1306197323.db2.gz LJZSPNFHVFYRBG-JOCHJYFZSA-N -1 2 325.380 3.040 20 10 EGCDLM CC[C@@]1(CO)CCC[N@@H+](Cc2cc(Br)cc(F)c2O)C1 ZINC000894504207 1308927251 /nfs/dbraw/zinc/92/72/51/1308927251.db2.gz OWFCQDBSRBKLEA-OAHLLOKOSA-N -1 2 346.240 3.278 20 10 EGCDLM O=C1NCC[N@@H+](Cc2ccc3ccccc3c2O)[C@H]1c1cccs1 ZINC000816515163 1319171195 /nfs/dbraw/zinc/17/11/95/1319171195.db2.gz RCHWXVDHTQNJLE-KRWDZBQOSA-N -1 2 338.432 3.280 20 10 EGCDLM C[N@H+](Cc1cccnc1)Cc1cc(Br)c(F)cc1O ZINC001144299468 1378712914 /nfs/dbraw/zinc/71/29/14/1378712914.db2.gz XOBQQCOTGABVBE-UHFFFAOYSA-N -1 2 325.181 3.321 20 10 EGCDLM COc1c(O)c(C[N@H+]2CC=C(C(F)(F)F)CC2)ccc1[N+](=O)[O-] ZINC000278261475 455799813 /nfs/dbraw/zinc/79/98/13/455799813.db2.gz QPVHQQLKBVQHDQ-UHFFFAOYSA-N -1 2 332.278 3.003 20 10 EGCDLM CC[C@@H]1CN(C(C)=O)[C@@H](CC)C[N@@H+]1Cc1cc(Cl)c(F)cc1O ZINC000816515613 1319171547 /nfs/dbraw/zinc/17/15/47/1319171547.db2.gz FOSALRYRARJEMM-KGLIPLIRSA-N -1 2 342.842 3.406 20 10 EGCDLM COCC[N@H+](Cc1c(C)nn(C)c1C)Cc1c(O)cccc1Cl ZINC000835075120 1293200888 /nfs/dbraw/zinc/20/08/88/1293200888.db2.gz OXDGRFBPTWLUPR-UHFFFAOYSA-N -1 2 337.851 3.045 20 10 EGCDLM C[C@H]1C[N@H+](Cc2ccc(Br)cc2O)C[C@@H](C2CC2)O1 ZINC000825738425 1320359704 /nfs/dbraw/zinc/35/97/04/1320359704.db2.gz NXAQOSLYYWILAT-BONVTDFDSA-N -1 2 326.234 3.154 20 10 EGCDLM CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[N@H+]1Cc1cccc(F)c1O ZINC001138127771 1377681641 /nfs/dbraw/zinc/68/16/41/1377681641.db2.gz OZCWKUOBXNSFBQ-CQSZACIVSA-N -1 2 338.423 3.363 20 10 EGCDLM COc1c(O)c(C[N@@H+]2CC[C@@H]2c2cccc(F)c2)ccc1[N+](=O)[O-] ZINC000774904785 1303875613 /nfs/dbraw/zinc/87/56/13/1303875613.db2.gz URSIUNXBAUDXQB-CQSZACIVSA-N -1 2 332.331 3.395 20 10 EGCDLM CCn1cc2c(n1)C[N@@H+](Cc1c(O)cccc1Cl)C[C@H]2COC ZINC001140338415 1378048704 /nfs/dbraw/zinc/04/87/04/1378048704.db2.gz ISMQUTQLASDKDD-LBPRGKRZSA-N -1 2 335.835 3.008 20 10 EGCDLM CC[N@@H+](Cc1cc(Cl)ccc1O)Cc1nc2ccccc2c(=O)[nH]1 ZINC000159892388 1294249709 /nfs/dbraw/zinc/24/97/09/1294249709.db2.gz IQJWNKAWOJOLRW-UHFFFAOYSA-N -1 2 343.814 3.304 20 10 EGCDLM COC(=O)c1cnc([C@@H](C)[NH2+]Cc2cccc(Cl)c2O)s1 ZINC000822497580 1320089871 /nfs/dbraw/zinc/08/98/71/1320089871.db2.gz GNUOHBBBTTZTRP-MRVPVSSYSA-N -1 2 326.805 3.140 20 10 EGCDLM COc1c(O)c(C[N@@H+]2CCc3cc(F)ccc3C2)ccc1[N+](=O)[O-] ZINC000278514924 455838777 /nfs/dbraw/zinc/83/87/77/455838777.db2.gz QORSZXXXTDVPHT-UHFFFAOYSA-N -1 2 332.331 3.006 20 10 EGCDLM Oc1c(Br)cc(F)cc1C[N@H+]1CC[C@]2(C1)CCCOC2 ZINC001235304834 1376866756 /nfs/dbraw/zinc/86/67/56/1376866756.db2.gz DBUBYISFJGUXKL-HNNXBMFYSA-N -1 2 344.224 3.296 20 10 EGCDLM CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[N@H+]2Cc1c(O)cccc1F ZINC001137841606 1377627902 /nfs/dbraw/zinc/62/79/02/1377627902.db2.gz MDBRUVWYWDMJLE-STQMWFEESA-N -1 2 336.407 3.115 20 10 EGCDLM COc1c(O)c(C[N@@H+]2CCc3c(F)cccc3C2)ccc1[N+](=O)[O-] ZINC000278218930 455790035 /nfs/dbraw/zinc/79/00/35/455790035.db2.gz LDZRTFCXYJWIIV-UHFFFAOYSA-N -1 2 332.331 3.006 20 10 EGCDLM Oc1c(Cl)cccc1C[NH+]1CCC(c2nnc3n2CCCC3)CC1 ZINC000274930527 456267080 /nfs/dbraw/zinc/26/70/80/456267080.db2.gz ODRDOTPOZYGDGM-UHFFFAOYSA-N -1 2 346.862 3.353 20 10 EGCDLM COC(=O)c1ccc2c(c1)CC[N@@H+](Cc1cccc(Cl)c1O)C2 ZINC001231910384 1376345759 /nfs/dbraw/zinc/34/57/59/1376345759.db2.gz NPGWGCMZKFPORZ-UHFFFAOYSA-N -1 2 331.799 3.391 20 10 EGCDLM Oc1cccc(F)c1C[NH+]1CCN(Cc2c(F)cccc2F)CC1 ZINC001137840296 1377628801 /nfs/dbraw/zinc/62/88/01/1377628801.db2.gz WLAYVDFIJMKAQO-UHFFFAOYSA-N -1 2 336.357 3.127 20 10 EGCDLM COc1c(O)c(C[N@@H+]2CCc3sccc3[C@H]2C)ccc1[N+](=O)[O-] ZINC000278225572 455791086 /nfs/dbraw/zinc/79/10/86/455791086.db2.gz MDWVHYPVPHBRDR-SNVBAGLBSA-N -1 2 334.397 3.490 20 10 EGCDLM CO[C@]1(C(F)(F)F)CCC[N@@H+](Cc2cc(F)cc(F)c2O)C1 ZINC001331566466 1389804586 /nfs/dbraw/zinc/80/45/86/1389804586.db2.gz ALQQMOUFDHIQFH-CYBMUJFWSA-N -1 2 325.277 3.214 20 10 EGCDLM C[C@@H](c1cccnc1)N1CC[NH+](Cc2c(O)cccc2Cl)CC1 ZINC000126344274 1293532308 /nfs/dbraw/zinc/53/23/08/1293532308.db2.gz AULJAIKNXDBPGH-AWEZNQCLSA-N -1 2 331.847 3.319 20 10 EGCDLM COC[C@@]1(C)CC[N@H+](Cc2cc(Br)cc(F)c2O)C1 ZINC000715701613 1298284246 /nfs/dbraw/zinc/28/42/46/1298284246.db2.gz DTZMADQCYORREV-AWEZNQCLSA-N -1 2 332.213 3.152 20 10 EGCDLM Oc1cc(Br)ccc1C[N@@H+]1CCOCC12CCCC2 ZINC000691674475 1298135190 /nfs/dbraw/zinc/13/51/90/1298135190.db2.gz FRUFHCLXPOQACD-UHFFFAOYSA-N -1 2 326.234 3.300 20 10 EGCDLM OC[C@@H]1C[N@H+](Cc2c(O)ccc(Cl)c2F)CC[C@@H]1C(F)(F)F ZINC000809697495 1317866898 /nfs/dbraw/zinc/86/68/98/1317866898.db2.gz HWWITKSXIRVOEE-WPRPVWTQSA-N -1 2 341.732 3.177 20 10 EGCDLM O=S(=O)(Nc1ncc(F)s1)c1cc(Cl)cc(Cl)c1[O-] ZINC001251387627 1377085747 /nfs/dbraw/zinc/08/57/47/1377085747.db2.gz CFOBRCBIMVSBKV-UHFFFAOYSA-N -1 2 343.188 3.095 20 10 EGCDLM Oc1c(F)ccc(F)c1CN1CC[C@H]([NH+]2CCCCC2)[C@@H](F)C1 ZINC001139689215 1377935285 /nfs/dbraw/zinc/93/52/85/1377935285.db2.gz GADCCUGJJRCLBQ-HOTGVXAUSA-N -1 2 328.378 3.069 20 10 EGCDLM CO[C@@]1(C(F)(F)F)CCC[N@@H+](Cc2cc(F)cc(F)c2O)C1 ZINC001331566469 1389805189 /nfs/dbraw/zinc/80/51/89/1389805189.db2.gz ALQQMOUFDHIQFH-ZDUSSCGKSA-N -1 2 325.277 3.214 20 10 EGCDLM Cc1cccc(O[C@H]2CCC[N@H+](Cc3ccc(F)c(F)c3O)C2)n1 ZINC001233079655 1376565714 /nfs/dbraw/zinc/56/57/14/1376565714.db2.gz IYCYIAJRWQIRRJ-AWEZNQCLSA-N -1 2 334.366 3.417 20 10 EGCDLM Cc1cccnc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC001251384099 1377085468 /nfs/dbraw/zinc/08/54/68/1377085468.db2.gz NDTZWNMXHKCGLT-UHFFFAOYSA-N -1 2 333.196 3.203 20 10 EGCDLM Cc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])nc1 ZINC001251384132 1377085620 /nfs/dbraw/zinc/08/56/20/1377085620.db2.gz OPBPLZPDQLQDHT-UHFFFAOYSA-N -1 2 333.196 3.203 20 10 EGCDLM CNC(=O)[C@@H]1Cc2ccccc2C[N@@H+]1Cc1cc(Cl)c(C)cc1O ZINC001347401654 1391069743 /nfs/dbraw/zinc/06/97/43/1391069743.db2.gz SYHZEHRVYRGNFH-KRWDZBQOSA-N -1 2 344.842 3.027 20 10 EGCDLM CC[N@H+](Cc1cc(Br)ccc1O)[C@H](C)c1noc(C)n1 ZINC000290080118 456234493 /nfs/dbraw/zinc/23/44/93/456234493.db2.gz UZOPZOHBEBVNAY-SECBINFHSA-N -1 2 340.221 3.429 20 10 EGCDLM COC(=O)c1cnc([C@H](C)[NH2+]Cc2cccc(Cl)c2O)s1 ZINC000822497581 1320089935 /nfs/dbraw/zinc/08/99/35/1320089935.db2.gz GNUOHBBBTTZTRP-QMMMGPOBSA-N -1 2 326.805 3.140 20 10 EGCDLM CC[N@H+](Cc1cc(Br)ccc1O)[C@@H](C)c1nnc(C)[nH]1 ZINC000839497219 1320928851 /nfs/dbraw/zinc/92/88/51/1320928851.db2.gz BAKBWZQXGWMHRT-VIFPVBQESA-N -1 2 339.237 3.164 20 10 EGCDLM CC(=O)c1cc(F)cc(CN2CC[N@H+](C)C[C@@H]2c2ccccc2)c1O ZINC000195617953 1296078267 /nfs/dbraw/zinc/07/82/67/1296078267.db2.gz OYJVIGMPYBHWIH-LJQANCHMSA-N -1 2 342.414 3.223 20 10 EGCDLM CCOC(=O)c1cc2c(s1)CC[N@H+](Cc1cccc(F)c1O)C2 ZINC001138127906 1377681934 /nfs/dbraw/zinc/68/19/34/1377681934.db2.gz VARBEEPRUVPVLV-UHFFFAOYSA-N -1 2 335.400 3.328 20 10 EGCDLM Cc1ccnc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])c1 ZINC001251384353 1377085378 /nfs/dbraw/zinc/08/53/78/1377085378.db2.gz WBNHVXVXUFDYFQ-UHFFFAOYSA-N -1 2 333.196 3.203 20 10 EGCDLM Cc1cc(C[NH2+][C@H](C)c2cc(Br)cc(F)c2O)ncn1 ZINC000756775021 1300563989 /nfs/dbraw/zinc/56/39/89/1300563989.db2.gz GLIZXGXKQVMYKX-SECBINFHSA-N -1 2 340.196 3.243 20 10 EGCDLM CCc1nc(C[N@@H+](CC)Cc2cc(Br)ccc2O)no1 ZINC000174423970 455390121 /nfs/dbraw/zinc/39/01/21/455390121.db2.gz XLVJBLPTSAZACE-UHFFFAOYSA-N -1 2 340.221 3.122 20 10 EGCDLM O=C(c1ccccc1)N1CCC[N@@H+](Cc2cccc(Cl)c2O)CC1 ZINC000179725434 455071001 /nfs/dbraw/zinc/07/10/01/455071001.db2.gz NOEWOWIJFKZQQB-UHFFFAOYSA-N -1 2 344.842 3.394 20 10 EGCDLM C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)C[N@@H+]1Cc1c([O-])ccc(F)c1F ZINC001233336574 1376620609 /nfs/dbraw/zinc/62/06/09/1376620609.db2.gz QOIHCOJMEVKCSW-MNOVXSKESA-N -1 2 342.386 3.158 20 10 EGCDLM O=S(=O)(Nc1cc(F)ccn1)c1cc(Cl)cc(Cl)c1[O-] ZINC001251387836 1377085725 /nfs/dbraw/zinc/08/57/25/1377085725.db2.gz MESWIDZGEQYADM-UHFFFAOYSA-N -1 2 337.159 3.034 20 10 EGCDLM C[C@@H]1CN(Cc2ccc(F)cc2)CC[N@H+]1Cc1cccc(F)c1O ZINC001138122586 1377680014 /nfs/dbraw/zinc/68/00/14/1377680014.db2.gz OQCULRWDOARWTC-CQSZACIVSA-N -1 2 332.394 3.377 20 10 EGCDLM OC[C@@H]1C[N@H+](Cc2c(O)ccc(Cl)c2F)CC[C@H]1C(F)(F)F ZINC000809697494 1317866312 /nfs/dbraw/zinc/86/63/12/1317866312.db2.gz HWWITKSXIRVOEE-WCBMZHEXSA-N -1 2 341.732 3.177 20 10 EGCDLM O=C([O-])[C@H]1CCCCN1Cc1cc(Cl)cc(Br)c1O ZINC000708070465 977414018 /nfs/dbraw/zinc/41/40/18/977414018.db2.gz IVAOQNUFCXQJOI-LLVKDONJSA-N -1 2 348.624 3.247 20 10 EGCDLM Oc1c(F)cccc1C[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC001138127957 1377681706 /nfs/dbraw/zinc/68/17/06/1377681706.db2.gz ZFQSZPGAITXSSN-UHFFFAOYSA-N -1 2 343.427 3.463 20 10 EGCDLM COc1ccc(OC)c2c1C[N@H+](Cc1c(O)cccc1Cl)C[C@@H]2O ZINC000121106745 454391909 /nfs/dbraw/zinc/39/19/09/454391909.db2.gz LAKXBRWQUVAXIH-HNNXBMFYSA-N -1 2 349.814 3.112 20 10 EGCDLM OC[C@H]1C[N@H+](Cc2c(O)ccc(Cl)c2F)CC[C@H]1C(F)(F)F ZINC000809697492 1317865763 /nfs/dbraw/zinc/86/57/63/1317865763.db2.gz HWWITKSXIRVOEE-PSASIEDQSA-N -1 2 341.732 3.177 20 10 EGCDLM Oc1cccc(F)c1CN1CC[C@H]([NH+]2CCCCC2)C(F)(F)C1 ZINC001137841856 1377628465 /nfs/dbraw/zinc/62/84/65/1377628465.db2.gz XTSHCQOEGVQLTC-INIZCTEOSA-N -1 2 328.378 3.227 20 10 EGCDLM Cc1nc2c(s1)C[N@H+](Cc1c(O)cccc1Br)CC2 ZINC001140100810 1378007826 /nfs/dbraw/zinc/00/78/26/1378007826.db2.gz BYDJQFHRXSCXTH-UHFFFAOYSA-N -1 2 339.258 3.478 20 10 EGCDLM Cc1noc([C@@H]2CC[C@@H]3[C@@H](CC[N@@H+]3Cc3cccc(Cl)c3O)O2)n1 ZINC001231910090 1376346487 /nfs/dbraw/zinc/34/64/87/1376346487.db2.gz KOJUWDMBBHCLKM-KFWWJZLASA-N -1 2 349.818 3.232 20 10 EGCDLM C[N@H+](Cc1nccn1C(F)F)Cc1cc(Br)ccc1O ZINC000154966224 454949262 /nfs/dbraw/zinc/94/92/62/454949262.db2.gz UWBKLYYACKOPHQ-UHFFFAOYSA-N -1 2 346.175 3.378 20 10 EGCDLM Cc1cc(C[NH2+][C@@H](C)c2cc(Br)cc(F)c2O)ncn1 ZINC000756775022 1300564076 /nfs/dbraw/zinc/56/40/76/1300564076.db2.gz GLIZXGXKQVMYKX-VIFPVBQESA-N -1 2 340.196 3.243 20 10 EGCDLM COC(=O)C[N@H+](Cc1cccc(F)c1)Cc1cc(Cl)ccc1O ZINC000731846036 575211971 /nfs/dbraw/zinc/21/19/71/575211971.db2.gz IRZXQOXWSOXAIG-UHFFFAOYSA-N -1 2 337.778 3.360 20 10 EGCDLM CC[C@@H]1C[N@H+](Cc2cc(Cl)c(F)cc2O)[C@@H](CC)CN1C(C)=O ZINC000816515614 1319170474 /nfs/dbraw/zinc/17/04/74/1319170474.db2.gz FOSALRYRARJEMM-UONOGXRCSA-N -1 2 342.842 3.406 20 10 EGCDLM C[C@H]1C[N@H+](Cc2c(O)cccc2Cl)CCN1C(=O)OC(C)(C)C ZINC001140338153 1378048724 /nfs/dbraw/zinc/04/87/24/1378048724.db2.gz XNZWIGFOGXMDGN-LBPRGKRZSA-N -1 2 340.851 3.487 20 10 EGCDLM Cc1noc([C@H]2CC[C@@H]3[C@@H](CC[N@@H+]3Cc3cccc(Cl)c3O)O2)n1 ZINC001231910091 1376346411 /nfs/dbraw/zinc/34/64/11/1376346411.db2.gz KOJUWDMBBHCLKM-RBSFLKMASA-N -1 2 349.818 3.232 20 10 EGCDLM O=C1c2ccccc2[C@H]2C[N@H+](Cc3c(O)cccc3Cl)CCN12 ZINC001140338221 1378048596 /nfs/dbraw/zinc/04/85/96/1378048596.db2.gz BHPDFLRLCZFCQQ-MRXNPFEDSA-N -1 2 328.799 3.058 20 10 EGCDLM CC[C@]1(CO)CCC[N@@H+](Cc2cc(Br)cc(F)c2O)C1 ZINC000894504206 1308927325 /nfs/dbraw/zinc/92/73/25/1308927325.db2.gz OWFCQDBSRBKLEA-HNNXBMFYSA-N -1 2 346.240 3.278 20 10 EGCDLM O=C1NCC[N@@H+](Cc2ccc3ccccc3c2O)[C@@H]1c1cccs1 ZINC000816515164 1319170632 /nfs/dbraw/zinc/17/06/32/1319170632.db2.gz RCHWXVDHTQNJLE-QGZVFWFLSA-N -1 2 338.432 3.280 20 10 EGCDLM COC(=O)c1cnc([C@@H](C)[NH2+]Cc2cc(Cl)c(F)cc2O)s1 ZINC000822497460 1320089196 /nfs/dbraw/zinc/08/91/96/1320089196.db2.gz DWUBEQVSIFDYHO-SSDOTTSWSA-N -1 2 344.795 3.279 20 10 EGCDLM CC(C)c1nnc(C[N@H+](Cc2ccccc2O)C[C@H]2CCCO2)o1 ZINC000109761646 454835277 /nfs/dbraw/zinc/83/52/77/454835277.db2.gz RCBCBUNHNVSICB-OAHLLOKOSA-N -1 2 331.416 3.080 20 10 EGCDLM COc1ccc(C[NH2+]Cc2cc(Cl)cc(Cl)c2O)c(OC)n1 ZINC000289705149 456138652 /nfs/dbraw/zinc/13/86/52/456138652.db2.gz TYYVQTKAACWBJN-UHFFFAOYSA-N -1 2 343.210 3.401 20 10 EGCDLM Oc1c(Br)cc(Cl)cc1C[N@@H+]1C[C@H]2[C@H](CF)[C@H]2C1 ZINC001141375146 1378313050 /nfs/dbraw/zinc/31/30/50/1378313050.db2.gz XMADRXGNGKHIMK-RTCCRHLQSA-N -1 2 334.616 3.455 20 10 EGCDLM COC[C@@H]([NH2+]Cc1c(O)cccc1Br)c1ccco1 ZINC000858148380 1328696748 /nfs/dbraw/zinc/69/67/48/1328696748.db2.gz VJLCMMZOJKPSEG-GFCCVEGCSA-N -1 2 326.190 3.225 20 10 EGCDLM O=C(c1ccccc1)N1CC[NH+](Cc2c(O)cccc2Cl)CC1 ZINC000269353874 455842096 /nfs/dbraw/zinc/84/20/96/455842096.db2.gz LQLPNQIPYXKAQF-UHFFFAOYSA-N -1 2 330.815 3.004 20 10 EGCDLM O=C(c1ccccc1)N1CC[NH+](Cc2ccc(Cl)cc2O)CC1 ZINC001140461637 1378066026 /nfs/dbraw/zinc/06/60/26/1378066026.db2.gz OHEGOGSXDWFWMO-UHFFFAOYSA-N -1 2 330.815 3.004 20 10 EGCDLM CC(=O)c1cc(F)cc(C[N@H+]2CC[C@H](C)[C@@H](n3cc[nH+]c3)C2)c1O ZINC000129374155 455108758 /nfs/dbraw/zinc/10/87/58/455108758.db2.gz NYGVZZAQFFFWRG-SJCJKPOMSA-N -1 2 331.391 3.014 20 10 EGCDLM CC(=O)c1cc(F)cc(C[N@H+]2CC[C@@H](C)[C@@H](n3cc[nH+]c3)C2)c1O ZINC000129373952 455108806 /nfs/dbraw/zinc/10/88/06/455108806.db2.gz NYGVZZAQFFFWRG-PXAZEXFGSA-N -1 2 331.391 3.014 20 10 EGCDLM Cn1c(Cl)cnc1C[N@H+](C)Cc1cc(Br)ccc1O ZINC000181139994 455293823 /nfs/dbraw/zinc/29/38/23/455293823.db2.gz REHZLNLFWQVAOF-UHFFFAOYSA-N -1 2 344.640 3.174 20 10 EGCDLM COC(=O)c1cnc([C@H](C)[NH2+]Cc2cc(Cl)c(F)cc2O)s1 ZINC000822497462 1320089404 /nfs/dbraw/zinc/08/94/04/1320089404.db2.gz DWUBEQVSIFDYHO-ZETCQYMHSA-N -1 2 344.795 3.279 20 10 EGCDLM O=S(=O)(Nc1ccc(F)cn1)c1cc(Cl)cc(Cl)c1[O-] ZINC001251384330 1377085685 /nfs/dbraw/zinc/08/56/85/1377085685.db2.gz UYRFFBGRDANEML-UHFFFAOYSA-N -1 2 337.159 3.034 20 10 EGCDLM Oc1cccc(F)c1C[NH+]1CCN(C2(c3ccccc3)CC2)CC1 ZINC001137839988 1377628312 /nfs/dbraw/zinc/62/83/12/1377628312.db2.gz OOVQLYJSOKHYQF-UHFFFAOYSA-N -1 2 326.415 3.338 20 10 EGCDLM CC(=O)c1cc(F)cc(C[N@@H+]2CCO[C@@](C)(c3ccccc3)C2)c1O ZINC000121257915 1293362789 /nfs/dbraw/zinc/36/27/89/1293362789.db2.gz VHHBXGHXMMMZIY-HXUWFJFHSA-N -1 2 343.398 3.482 20 10 EGCDLM CC(C)(C)OC(=O)N[C@@H]1CC[N@H+](Cc2cc(Cl)c(F)cc2[O-])C1 ZINC000816483966 1319163681 /nfs/dbraw/zinc/16/36/81/1319163681.db2.gz LVEGZOVLHPDCMG-LLVKDONJSA-N -1 2 344.814 3.284 20 10 EGCDLM Oc1cc(Br)ccc1C[N@@H+]1CCOC[C@@H]1C1CCC1 ZINC001328762549 1388847056 /nfs/dbraw/zinc/84/70/56/1388847056.db2.gz NMGDQNDILYRCFX-CQSZACIVSA-N -1 2 326.234 3.156 20 10 EGCDLM COC[C@H]([NH2+]Cc1c(O)cccc1Br)c1ccco1 ZINC000858148381 1328696396 /nfs/dbraw/zinc/69/63/96/1328696396.db2.gz VJLCMMZOJKPSEG-LBPRGKRZSA-N -1 2 326.190 3.225 20 10 EGCDLM OC[C@H]1C[N@H+](Cc2c(O)ccc(Cl)c2F)CC[C@@H]1C(F)(F)F ZINC000809697493 1317866061 /nfs/dbraw/zinc/86/60/61/1317866061.db2.gz HWWITKSXIRVOEE-SCZZXKLOSA-N -1 2 341.732 3.177 20 10 EGCDLM Oc1cccc(F)c1CN1CC[C@@H]([NH+]2CCCCC2)C(F)(F)C1 ZINC001137841857 1377628670 /nfs/dbraw/zinc/62/86/70/1377628670.db2.gz XTSHCQOEGVQLTC-MRXNPFEDSA-N -1 2 328.378 3.227 20 10 EGCDLM CC(=O)c1cc(Cl)cc(C[N@@H+]2CCC[C@@H](n3ccnc3)C2)c1O ZINC000750044243 1299328542 /nfs/dbraw/zinc/32/85/42/1299328542.db2.gz TYVUVYWQEMEKDY-OAHLLOKOSA-N -1 2 333.819 3.282 20 10 EGCDLM CC(=O)c1cc(Cl)cc(C[N@@H+]2CCC[C@H](n3ccnc3)C2)c1O ZINC000750044241 1299329320 /nfs/dbraw/zinc/32/93/20/1299329320.db2.gz TYVUVYWQEMEKDY-HNNXBMFYSA-N -1 2 333.819 3.282 20 10 EGCDLM CC[C@@]1(O)CC[N@@H+](Cc2cc(Cl)cc(Br)c2O)C1 ZINC000894503740 1308927030 /nfs/dbraw/zinc/92/70/30/1308927030.db2.gz HSGNVJNTYYKCPD-CYBMUJFWSA-N -1 2 334.641 3.155 20 10 EGCDLM CC[C@]1(O)CC[N@@H+](Cc2cc(Cl)cc(Br)c2O)C1 ZINC000894503741 1308927192 /nfs/dbraw/zinc/92/71/92/1308927192.db2.gz HSGNVJNTYYKCPD-ZDUSSCGKSA-N -1 2 334.641 3.155 20 10 EGCDLM C[C@H]1C[N@H+](Cc2ccc(Br)cc2O)C[C@H](C2CC2)O1 ZINC000825738427 1320359651 /nfs/dbraw/zinc/35/96/51/1320359651.db2.gz NXAQOSLYYWILAT-ZUZCIYMTSA-N -1 2 326.234 3.154 20 10 EGCDLM CCOCc1noc2c1C[N@@H+](Cc1cc(Cl)c(C)cc1O)CC2 ZINC001231869388 1376330532 /nfs/dbraw/zinc/33/05/32/1376330532.db2.gz NZHWHSXFAHHICI-UHFFFAOYSA-N -1 2 336.819 3.437 20 10 EGCDLM COC[C@]1(C)CC[N@H+](Cc2cc(Br)cc(F)c2O)C1 ZINC000715701614 1298284571 /nfs/dbraw/zinc/28/45/71/1298284571.db2.gz DTZMADQCYORREV-CQSZACIVSA-N -1 2 332.213 3.152 20 10 EGCDLM CC(C)(C)c1noc(C[N@H+](Cc2ccccc2O)C[C@@H]2CCCO2)n1 ZINC000109761492 454835746 /nfs/dbraw/zinc/83/57/46/454835746.db2.gz RWLIBAZRXGDNAD-HNNXBMFYSA-N -1 2 345.443 3.254 20 10 EGCDLM COc1c(O)c(C[N@@H+]2CC[C@H]2c2cccc(F)c2)ccc1[N+](=O)[O-] ZINC000774904783 1303875456 /nfs/dbraw/zinc/87/54/56/1303875456.db2.gz URSIUNXBAUDXQB-AWEZNQCLSA-N -1 2 332.331 3.395 20 10 EGCDLM Cc1cc(CN2CCC[N@H+](Cc3cccc(Cl)c3O)CC2)no1 ZINC001324905091 1387814770 /nfs/dbraw/zinc/81/47/70/1387814770.db2.gz SWLURXQKXISZDZ-UHFFFAOYSA-N -1 2 335.835 3.050 20 10 EGCDLM Cc1ccnc(O[C@@H]2CCC[N@H+](Cc3ccc(F)c(F)c3O)C2)c1 ZINC001233079636 1376565739 /nfs/dbraw/zinc/56/57/39/1376565739.db2.gz IFUOQZSJAOGIMP-CQSZACIVSA-N -1 2 334.366 3.417 20 10 EGCDLM CC[C@H]1C[N@@H+](Cc2cccc(F)c2O)CCN1C(=O)OC(C)(C)C ZINC001138127623 1377681816 /nfs/dbraw/zinc/68/18/16/1377681816.db2.gz IGFGYCLVEGYEEM-AWEZNQCLSA-N -1 2 338.423 3.363 20 10 EGCDLM C[C@H](c1cccnc1)N1CC[NH+](Cc2c(O)cccc2Cl)CC1 ZINC000126344490 1293531604 /nfs/dbraw/zinc/53/16/04/1293531604.db2.gz AULJAIKNXDBPGH-CQSZACIVSA-N -1 2 331.847 3.319 20 10 EGCDLM CC[C@H]1CN(C(=O)OC(C)(C)C)CC[N@H+]1Cc1cccc(F)c1O ZINC001138127770 1377681851 /nfs/dbraw/zinc/68/18/51/1377681851.db2.gz OZCWKUOBXNSFBQ-AWEZNQCLSA-N -1 2 338.423 3.363 20 10 EGCDLM COc1cccc2c1CC[N@H+](Cc1cc(F)cc(C(C)=O)c1O)C2 ZINC000182681316 1295067991 /nfs/dbraw/zinc/06/79/91/1295067991.db2.gz HTTHHRSHNWSIOX-UHFFFAOYSA-N -1 2 329.371 3.301 20 10 EGCDLM C[C@@H]1C[N@H+](Cc2ccc(Br)cc2O)C[C@@H](C2CC2)O1 ZINC000825738424 1320359469 /nfs/dbraw/zinc/35/94/69/1320359469.db2.gz NXAQOSLYYWILAT-BMIGLBTASA-N -1 2 326.234 3.154 20 10 EGCDLM O=C1c2ccccc2[C@@H]2C[N@H+](Cc3c(O)cccc3Cl)CCN12 ZINC001140338220 1378048262 /nfs/dbraw/zinc/04/82/62/1378048262.db2.gz BHPDFLRLCZFCQQ-INIZCTEOSA-N -1 2 328.799 3.058 20 10 EGCDLM CCc1c(C(=O)C[N@@H+](C)Cc2ccccc2O)[nH]c(C)c1C(C)=O ZINC000109769143 454836090 /nfs/dbraw/zinc/83/60/90/454836090.db2.gz IDUBZMJPJRRFKR-UHFFFAOYSA-N -1 2 328.412 3.108 20 10 EGCDLM Cc1csc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])n1 ZINC001251383917 1377085538 /nfs/dbraw/zinc/08/55/38/1377085538.db2.gz KUJMNOIAGDUOAW-UHFFFAOYSA-N -1 2 339.225 3.265 20 10 EGCDLM CO[C@H](CN1CC[NH+](Cc2c(O)cccc2F)CC1)c1ccccc1 ZINC001137839634 1377628969 /nfs/dbraw/zinc/62/89/69/1377628969.db2.gz FYHZWUVMNGQBTK-HXUWFJFHSA-N -1 2 344.430 3.037 20 10 EGCDLM CC(=O)c1ccc(N2CC[NH+](Cc3cccc(F)c3O)CC2)cc1 ZINC001138128339 1377681170 /nfs/dbraw/zinc/68/11/70/1377681170.db2.gz DHCVNFIDKDIGND-UHFFFAOYSA-N -1 2 328.387 3.056 20 10 EGCDLM Oc1cc(Br)ccc1C[N@@H+]1CCOC[C@H]1C1CCC1 ZINC001328762547 1388847427 /nfs/dbraw/zinc/84/74/27/1388847427.db2.gz NMGDQNDILYRCFX-AWEZNQCLSA-N -1 2 326.234 3.156 20 10 EGCDLM CC[N@H+](Cc1cc(Br)ccc1O)[C@@H](C)c1noc(C)n1 ZINC000290080121 456234438 /nfs/dbraw/zinc/23/44/38/456234438.db2.gz UZOPZOHBEBVNAY-VIFPVBQESA-N -1 2 340.221 3.429 20 10 EGCDLM Oc1c(F)ccc(F)c1CN1CC[C@@H]([NH+]2CCCCC2)[C@@H](F)C1 ZINC001139689216 1377935467 /nfs/dbraw/zinc/93/54/67/1377935467.db2.gz GADCCUGJJRCLBQ-JKSUJKDBSA-N -1 2 328.378 3.069 20 10 EGCDLM CC(C)(C)OC(=O)N1CC[NH+](Cc2ccc(Cl)cc2O)CC1 ZINC001140461734 1378066034 /nfs/dbraw/zinc/06/60/34/1378066034.db2.gz SEYLMVJQFFYMEK-UHFFFAOYSA-N -1 2 326.824 3.098 20 10 EGCDLM CCOC(=O)C[N@H+](Cc1ccccc1O)Cc1cc(Cl)ccc1O ZINC000822511568 1320091326 /nfs/dbraw/zinc/09/13/26/1320091326.db2.gz JBAFJHWPSBFEFB-UHFFFAOYSA-N -1 2 349.814 3.317 20 10 EGCDLM Cc1cccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])n1 ZINC001251384344 1377085602 /nfs/dbraw/zinc/08/56/02/1377085602.db2.gz VNUOKYGFTSFATR-UHFFFAOYSA-N -1 2 333.196 3.203 20 10 EGCDLM CC(C)(C)OC(=O)N1CC[N@H+](Cc2cccc(F)c2[O-])CC1(C)C ZINC001138128392 1377681422 /nfs/dbraw/zinc/68/14/22/1377681422.db2.gz HEUCQRLXTZUCIB-UHFFFAOYSA-N -1 2 338.423 3.363 20 10 EGCDLM C[C@@H]1C[N@H+](Cc2c(O)cccc2Cl)CCN1C(=O)OC(C)(C)C ZINC001140338152 1378048254 /nfs/dbraw/zinc/04/82/54/1378048254.db2.gz XNZWIGFOGXMDGN-GFCCVEGCSA-N -1 2 340.851 3.487 20 10 EGCDLM Oc1c(Cl)cc(Cl)cc1C[NH+]1CCC(C2OCCO2)CC1 ZINC000130088962 455142318 /nfs/dbraw/zinc/14/23/18/455142318.db2.gz RVLJVDQFJLETCR-UHFFFAOYSA-N -1 2 332.227 3.284 20 10 EGCDLM CC(=O)c1cc(F)cc(C[N@@H+]2CCO[C@](C)(c3ccccc3)C2)c1O ZINC000121258079 1293362625 /nfs/dbraw/zinc/36/26/25/1293362625.db2.gz VHHBXGHXMMMZIY-FQEVSTJZSA-N -1 2 343.398 3.482 20 10 EGCDLM CCc1cc(=O)[nH]c(C[N@H+](C)Cc2ccc(N(CC)CC)cc2)n1 ZINC000758686041 1300935475 /nfs/dbraw/zinc/93/54/75/1300935475.db2.gz GVMKUPMCQSMYNW-UHFFFAOYSA-N -1 2 328.460 3.223 20 10 EGCDLM OC[C@@H]1COc2ccccc2[C@@H]1[NH2+]Cc1c(O)ccc(Cl)c1F ZINC000897947373 1310527000 /nfs/dbraw/zinc/52/70/00/1310527000.db2.gz JJPSSYZLQYAFOB-BMLIUANNSA-N -1 2 337.778 3.017 20 10 EGCDLM CC(C)c1nnc(C[N@H+](Cc2ccccc2O)C[C@@H]2CCCO2)o1 ZINC000109761643 454835473 /nfs/dbraw/zinc/83/54/73/454835473.db2.gz RCBCBUNHNVSICB-HNNXBMFYSA-N -1 2 331.416 3.080 20 10 EGCDLM CO[C@@H](CN1CC[NH+](Cc2c(O)cccc2F)CC1)c1ccccc1 ZINC001137839632 1377629021 /nfs/dbraw/zinc/62/90/21/1377629021.db2.gz FYHZWUVMNGQBTK-FQEVSTJZSA-N -1 2 344.430 3.037 20 10 EGCDLM CC(=O)c1cc(Cl)cc(C[N@@H+]2CCC[C@H](c3nc(C)n[nH]3)C2)c1O ZINC000268534897 455708914 /nfs/dbraw/zinc/70/89/14/455708914.db2.gz ZRPOQAKCAYRMLT-LBPRGKRZSA-N -1 2 348.834 3.054 20 10 EGCDLM CC(=O)c1cc(Cl)cc(C[N@H+]2CCC[C@H](c3nc(C)n[nH]3)C2)c1O ZINC000268534897 455708921 /nfs/dbraw/zinc/70/89/21/455708921.db2.gz ZRPOQAKCAYRMLT-LBPRGKRZSA-N -1 2 348.834 3.054 20 10 EGCDLM CC(C)CO[C@@H](C)c1noc(C[N@H+](C)Cc2cc(F)ccc2O)n1 ZINC000272253002 455892880 /nfs/dbraw/zinc/89/28/80/455892880.db2.gz CIURNRUEJMRZQF-LBPRGKRZSA-N -1 2 337.395 3.280 20 10 EGCDLM C[C@@H]1C[N@H+](Cc2ccc(Br)cc2O)C[C@H](C2CC2)O1 ZINC000825738426 1320359767 /nfs/dbraw/zinc/35/97/67/1320359767.db2.gz NXAQOSLYYWILAT-MEBBXXQBSA-N -1 2 326.234 3.154 20 10 EGCDLM Oc1cc(OCc2ccccc2)ccc1CN1CCn2c[nH+]cc2C1 ZINC000291528587 456669852 /nfs/dbraw/zinc/66/98/52/456669852.db2.gz JXFKYERETNIVBU-UHFFFAOYSA-N -1 2 335.407 3.184 20 10 EGCDLM COC[C@H]([NH2+]Cc1cccc(Br)c1O)c1ccco1 ZINC000177573778 1294677078 /nfs/dbraw/zinc/67/70/78/1294677078.db2.gz YHBHRQVULPNMKZ-LBPRGKRZSA-N -1 2 326.190 3.225 20 10 EGCDLM O=S(=O)(Nc1cc(Cl)c([O-])c(Cl)c1)c1cncc(F)c1 ZINC000213405289 1296110071 /nfs/dbraw/zinc/11/00/71/1296110071.db2.gz IPIXJAHDKDWXRR-UHFFFAOYSA-N -1 2 337.159 3.034 20 10 EGCDLM C[N@H+](Cc1ccc([S@](C)=O)cc1)Cc1cc(F)cc(F)c1O ZINC000894061793 1306197175 /nfs/dbraw/zinc/19/71/75/1306197175.db2.gz LJZSPNFHVFYRBG-QFIPXVFZSA-N -1 2 325.380 3.040 20 10 EGCDLM CC[C@H]1C[N@H+](Cc2cc(Cl)c(F)cc2O)[C@@H](CC)CN1C(C)=O ZINC000816515612 1319170649 /nfs/dbraw/zinc/17/06/49/1319170649.db2.gz FOSALRYRARJEMM-KBPBESRZSA-N -1 2 342.842 3.406 20 10 EGCDLM Cc1cccc(O[C@@H]2CCC[N@H+](Cc3ccc(F)c(F)c3O)C2)n1 ZINC001233079656 1376565196 /nfs/dbraw/zinc/56/51/96/1376565196.db2.gz IYCYIAJRWQIRRJ-CQSZACIVSA-N -1 2 334.366 3.417 20 10 EGCDLM C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)[NH+]1Cc1c(O)cccc1F ZINC001137840156 1377628812 /nfs/dbraw/zinc/62/88/12/1377628812.db2.gz RZQMPSHTMZJFKP-CHWSQXEVSA-N -1 2 338.423 3.361 20 10 EGCDLM CC[C@@H]1C[N@H+](Cc2cc(Cl)c(F)cc2O)[C@H](CC)CN1C(C)=O ZINC000816515615 1319170956 /nfs/dbraw/zinc/17/09/56/1319170956.db2.gz FOSALRYRARJEMM-ZIAGYGMSSA-N -1 2 342.842 3.406 20 10 EGCDLM CCn1cc2c(n1)C[N@@H+](Cc1c(O)cccc1Cl)C[C@@H]2COC ZINC001140338414 1378048574 /nfs/dbraw/zinc/04/85/74/1378048574.db2.gz ISMQUTQLASDKDD-GFCCVEGCSA-N -1 2 335.835 3.008 20 10 EGCDLM CCOC1CC[NH+](Cc2cc(Br)c(F)cc2O)CC1 ZINC001144300177 1378712759 /nfs/dbraw/zinc/71/27/59/1378712759.db2.gz VUIADBKMTHGMQE-UHFFFAOYSA-N -1 2 332.213 3.295 20 10 EGCDLM COC[C@@H]([NH2+]Cc1cccc(Br)c1O)c1ccco1 ZINC000177573791 1294677365 /nfs/dbraw/zinc/67/73/65/1294677365.db2.gz YHBHRQVULPNMKZ-GFCCVEGCSA-N -1 2 326.190 3.225 20 10 EGCDLM COc1ccc(C[N@H+](CCO)Cc2cc(Cl)cc(F)c2O)cc1 ZINC000895709740 1309481155 /nfs/dbraw/zinc/48/11/55/1309481155.db2.gz DSADMBOVQCTFBH-UHFFFAOYSA-N -1 2 339.794 3.188 20 10 EGCDLM CC(C)(C)c1noc(C[N@H+](Cc2ccccc2O)C[C@H]2CCCO2)n1 ZINC000109761495 454835792 /nfs/dbraw/zinc/83/57/92/454835792.db2.gz RWLIBAZRXGDNAD-OAHLLOKOSA-N -1 2 345.443 3.254 20 10 EGCDLM CC(=O)c1cc(Cl)cc(C[N@@H+]2CCC[C@@H](c3nc(C)n[nH]3)C2)c1O ZINC000268534893 455708709 /nfs/dbraw/zinc/70/87/09/455708709.db2.gz ZRPOQAKCAYRMLT-GFCCVEGCSA-N -1 2 348.834 3.054 20 10 EGCDLM CC(=O)c1cc(Cl)cc(C[N@H+]2CCC[C@@H](c3nc(C)n[nH]3)C2)c1O ZINC000268534893 455708713 /nfs/dbraw/zinc/70/87/13/455708713.db2.gz ZRPOQAKCAYRMLT-GFCCVEGCSA-N -1 2 348.834 3.054 20 10 EGCDLM