smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C1(O)CC[NH+](Cc2c(O)ccc(Cl)c2Cl)CC1 ZINC001237087080 1305790933 /nfs/dbraw/zinc/79/09/33/1305790933.db2.gz UBEBDLYPSMJHLI-UHFFFAOYSA-N -1 2 334.199 2.199 20 10 EECDLM O=C([O-])c1ccccc1S(=O)(=O)Nc1cc(F)c(O)c(F)c1 ZINC001198779342 1368645042 /nfs/dbraw/zinc/64/50/42/1368645042.db2.gz NYSZKODSPHLOPZ-UHFFFAOYSA-N -1 2 329.280 2.169 20 10 EECDLM COc1cnc(O[C@H]2CC[N@H+](Cc3cccc(Cl)c3O)C2)nc1 ZINC001231913487 1303945291 /nfs/dbraw/zinc/94/52/91/1303945291.db2.gz KJHOXRVELLNTBP-LBPRGKRZSA-N -1 2 335.791 2.498 20 10 EECDLM COC(=O)[C@H]1C[N@@H+](Cc2c(O)ccc(Cl)c2Cl)CCCO1 ZINC001237086429 1305790754 /nfs/dbraw/zinc/79/07/54/1305790754.db2.gz LMZWQGPTIOQWDC-GFCCVEGCSA-N -1 2 334.199 2.463 20 10 EECDLM COc1cnc(O[C@@H]2CC[N@H+](Cc3cccc(Cl)c3O)C2)nc1 ZINC001231913486 1303945553 /nfs/dbraw/zinc/94/55/53/1303945553.db2.gz KJHOXRVELLNTBP-GFCCVEGCSA-N -1 2 335.791 2.498 20 10 EECDLM O=S(=O)(Nc1ncccc1CO)c1cc(Cl)cc(Cl)c1[O-] ZINC001251394303 1317455025 /nfs/dbraw/zinc/45/50/25/1317455025.db2.gz IKPZEQZUDLVJIO-UHFFFAOYSA-N -1 2 349.195 2.387 20 10 EECDLM Cc1cc(Br)cc(C[N@@H+]2CCCN(C)C(=O)C2)c1O ZINC000191663154 464824447 /nfs/dbraw/zinc/82/44/47/464824447.db2.gz HFABQNFJQJKGJT-UHFFFAOYSA-N -1 2 327.222 2.127 20 10 EECDLM Oc1cccc(Cl)c1C[N@@H+]1CC[C@@H](N2CCOCC2)[C@@H](F)C1 ZINC001140342537 1314872179 /nfs/dbraw/zinc/87/21/79/1314872179.db2.gz OGXLESRLXIECGY-LSDHHAIUSA-N -1 2 328.815 2.290 20 10 EECDLM Cc1cc(C[N@@H+]2CC[C@H](S(C)(=O)=O)C2)c(O)cc1Br ZINC001250129163 1317217314 /nfs/dbraw/zinc/21/73/14/1317217314.db2.gz ZPYXEJQUCKCNSM-NSHDSACASA-N -1 2 348.262 2.082 20 10 EECDLM O=C([O-])c1cc(O)ccc1NS(=O)(=O)c1cccc(F)c1F ZINC000776433573 577459807 /nfs/dbraw/zinc/45/98/07/577459807.db2.gz WPPOXCSLPOBMLQ-UHFFFAOYSA-N -1 2 329.280 2.169 20 10 EECDLM CCCCC1=NN([C@@](C)(Cc2ccc(O)c(O)c2)C(=O)[O-])C(=O)C1 ZINC001245926047 1310189224 /nfs/dbraw/zinc/18/92/24/1310189224.db2.gz CKQZYSWKYUWKPF-KRWDZBQOSA-N -1 2 334.372 2.385 20 10 EECDLM Cc1cc(C[N@@H+]2CC[C@@H](S(C)(=O)=O)C2)c(O)cc1Br ZINC001250129162 1317217686 /nfs/dbraw/zinc/21/76/86/1317217686.db2.gz ZPYXEJQUCKCNSM-LLVKDONJSA-N -1 2 348.262 2.082 20 10 EECDLM Cc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1C(=O)[O-] ZINC000765097148 577494863 /nfs/dbraw/zinc/49/48/63/577494863.db2.gz BJXZRWCQXDYCSP-UHFFFAOYSA-N -1 2 333.325 2.030 20 10 EECDLM OC[C@H]1C[C@@H]2[C@H](C1)OCC[N@@H+]2Cc1c(O)cccc1Br ZINC001140099969 757559195 /nfs/dbraw/zinc/55/91/95/757559195.db2.gz ABUARCPFXQZPFI-ZBINZKHDSA-N -1 2 342.233 2.126 20 10 EECDLM CC(=O)[C@H](C)N1C[C@@]2(CC1=O)CCCC[N@@H+]2Cc1c(O)cccc1F ZINC001273265651 1197889770 /nfs/dbraw/zinc/88/97/70/1197889770.db2.gz IVQAIPMIFFXSNC-DJJJIMSYSA-N -1 2 348.418 2.466 20 10 EECDLM Cc1cc(C)c(C(=O)[O-])c(NS(=O)(=O)c2cccc3nonc32)c1 ZINC000765094489 577494786 /nfs/dbraw/zinc/49/47/86/577494786.db2.gz HIWYHXJVAWYKBO-UHFFFAOYSA-N -1 2 347.352 2.339 20 10 EECDLM CCNC(=O)CO[C@H]1CCC[N@H+](Cc2cccc(Cl)c2O)C1 ZINC001231912337 1303945120 /nfs/dbraw/zinc/94/51/20/1303945120.db2.gz DYZDDJGNNLLXFL-ZDUSSCGKSA-N -1 2 326.824 2.163 20 10 EECDLM CC1(C)C[N@H+](Cc2cc(Br)ccc2O)C[C@@H](CO)O1 ZINC000817413384 784765342 /nfs/dbraw/zinc/76/53/42/784765342.db2.gz XDSNSTRRYQCACL-LBPRGKRZSA-N -1 2 330.222 2.126 20 10 EECDLM CC[NH+](CC)CC(=O)N1CCN(Cc2cccc(Cl)c2O)CC1 ZINC000180032608 464227497 /nfs/dbraw/zinc/22/74/97/464227497.db2.gz ASGMBSAWGPJXBS-UHFFFAOYSA-N -1 2 339.867 2.032 20 10 EECDLM COc1c(O)c(C[N@H+]2CCC[C@H](n3cc[nH+]c3)C2)ccc1[N+](=O)[O-] ZINC000774875635 577421594 /nfs/dbraw/zinc/42/15/94/577421594.db2.gz LUCKCWDLMOHXAM-ZDUSSCGKSA-N -1 2 332.360 2.343 20 10 EECDLM O=C([O-])CCc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC001602040893 1350424617 /nfs/dbraw/zinc/42/46/17/1350424617.db2.gz JCHKJTGCVSYYED-UHFFFAOYSA-N -1 2 347.352 2.041 20 10 EECDLM CC(=O)N1CC[N@@H+](Cc2c(O)cccc2Br)C[C@H]1C ZINC001140103311 1314811527 /nfs/dbraw/zinc/81/15/27/1314811527.db2.gz JBTGKYZRZAYCBN-SNVBAGLBSA-N -1 2 327.222 2.207 20 10 EECDLM COc1cc(O)c(C[NH+]2CC3(CCN3Cc3cn[nH]c3)C2)cc1Cl ZINC001276620748 1324828152 /nfs/dbraw/zinc/82/81/52/1324828152.db2.gz LBFINQQNZGBWBG-UHFFFAOYSA-N -1 2 348.834 2.238 20 10 EECDLM Cc1c(NS(=O)(=O)c2cccc3nonc32)cccc1C(=O)[O-] ZINC000765079436 577494373 /nfs/dbraw/zinc/49/43/73/577494373.db2.gz NAHXTYTVZCSHCK-UHFFFAOYSA-N -1 2 333.325 2.030 20 10 EECDLM COc1cc(O)c(C[N@H+]2CCC3(C2)OCCO3)c(Br)c1 ZINC001237058567 1305780159 /nfs/dbraw/zinc/78/01/59/1305780159.db2.gz GOBSYULQXAGYTO-UHFFFAOYSA-N -1 2 344.205 2.112 20 10 EECDLM OC[C@@H]1C[C@@H]2OCC[N@H+](Cc3c(O)cccc3Br)[C@H]2C1 ZINC001140099968 757558866 /nfs/dbraw/zinc/55/88/66/757558866.db2.gz ABUARCPFXQZPFI-XEGUGMAKSA-N -1 2 342.233 2.126 20 10 EECDLM CCC[N@H+](Cc1cc(F)cc(C(C)=O)c1O)[C@@H]1CCS(=O)(=O)C1 ZINC000177253334 681211595 /nfs/dbraw/zinc/21/15/95/681211595.db2.gz NRYXVONZTAQAQJ-CQSZACIVSA-N -1 2 343.420 2.133 20 10 EECDLM Oc1cc(I)ccc1C[N@@H+]1CCCOCC1 ZINC001232974061 1304312684 /nfs/dbraw/zinc/31/26/84/1304312684.db2.gz HOJWHMBETQNMRX-UHFFFAOYSA-N -1 2 333.169 2.219 20 10 EECDLM Cc1cccc(NS(=O)(=O)c2cccc3nonc32)c1C(=O)[O-] ZINC000765088530 577494647 /nfs/dbraw/zinc/49/46/47/577494647.db2.gz ANGSFCHTAVSBMG-UHFFFAOYSA-N -1 2 333.325 2.030 20 10 EECDLM COC[C@@H]1C[N@@H+](Cc2cc(Cl)c(O)cc2O)Cc2cn(C)nc21 ZINC001232257730 1304056093 /nfs/dbraw/zinc/05/60/93/1304056093.db2.gz IPHWZOSROWFATL-LBPRGKRZSA-N -1 2 337.807 2.231 20 10 EECDLM CCC[N@@H+](Cc1nnnn1CC(F)(F)F)Cc1ccccc1O ZINC000190919931 464744887 /nfs/dbraw/zinc/74/48/87/464744887.db2.gz FPRUNTFNBCDQRY-UHFFFAOYSA-N -1 2 329.326 2.353 20 10 EECDLM CCn1nc(C)c(C[NH2+]Cc2c(O)cccc2Br)n1 ZINC000858183229 1294035705 /nfs/dbraw/zinc/03/57/05/1294035705.db2.gz YYIJVYLVFNQTII-UHFFFAOYSA-N -1 2 325.210 2.364 20 10 EECDLM COc1cc(O)c(C[N@@H+]2CCCC[C@H]2C(N)=O)c(Br)c1 ZINC001237072811 1305787561 /nfs/dbraw/zinc/78/75/61/1305787561.db2.gz KGKLUOLPIGDFIE-LBPRGKRZSA-N -1 2 343.221 2.003 20 10 EECDLM CCOC(=O)c1cc2n(n1)CCC[N@H+](Cc1cc(F)ccc1O)C2 ZINC001140063232 1314806869 /nfs/dbraw/zinc/80/68/69/1314806869.db2.gz NLFMGRGVYBAHTL-UHFFFAOYSA-N -1 2 333.363 2.310 20 10 EECDLM Cc1cc(O)c(C[N@@H+]2CCC3(C2)OCCO3)cc1Br ZINC001237678018 1306042919 /nfs/dbraw/zinc/04/29/19/1306042919.db2.gz HCUIDZVYWJRTIO-UHFFFAOYSA-N -1 2 328.206 2.412 20 10 EECDLM CC[C@@H]1C(=O)NCCC[N@@H+]1Cc1cc(Br)ccc1O ZINC000898540831 693364266 /nfs/dbraw/zinc/36/42/66/693364266.db2.gz CBSNSXJVADCQAF-GFCCVEGCSA-N -1 2 327.222 2.255 20 10 EECDLM Oc1ccc(-c2nnc(C3CCOCC3)o2)cc1C[NH+]1CCOCC1 ZINC001255752690 1318528763 /nfs/dbraw/zinc/52/87/63/1318528763.db2.gz QGQMEEDRHLWHIV-UHFFFAOYSA-N -1 2 345.399 2.168 20 10 EECDLM O=C(CCc1ccc[nH]1)N1CC2(C1)C[NH+](Cc1cccc(F)c1O)C2 ZINC001276537378 1323998037 /nfs/dbraw/zinc/99/80/37/1323998037.db2.gz FKKWJRWEJMJEBI-UHFFFAOYSA-N -1 2 343.402 2.136 20 10 EECDLM O=C([O-])CCc1cccc(NS(=O)(=O)c2cccc3nonc32)c1 ZINC001602044127 1350425124 /nfs/dbraw/zinc/42/51/24/1350425124.db2.gz MHDRCOIZFHDBLM-UHFFFAOYSA-N -1 2 347.352 2.041 20 10 EECDLM O=C([O-])c1cc(S(=O)(=O)Nc2nc(-c3ccco3)cs2)c[nH]1 ZINC000833306176 600977591 /nfs/dbraw/zinc/97/75/91/600977591.db2.gz IXFOEAIUNGCKDF-UHFFFAOYSA-N -1 2 339.354 2.230 20 10 EECDLM O=C(NCC[NH+]1CCN(c2ccc(F)cc2)CC1)C1=CC(=O)CS1 ZINC000731868945 577130834 /nfs/dbraw/zinc/13/08/34/577130834.db2.gz FSHOFZZIOVOTGK-UHFFFAOYSA-N -1 2 349.431 2.145 20 10 EECDLM O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000775286040 577434168 /nfs/dbraw/zinc/43/41/68/577434168.db2.gz KYPWZKGYYIVENT-UHFFFAOYSA-N -1 2 339.285 2.009 20 10 EECDLM CN(C(=O)[O-])c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000830518671 602197118 /nfs/dbraw/zinc/19/71/18/602197118.db2.gz HAXBAVLHVPWRMQ-UHFFFAOYSA-N -1 2 348.340 2.138 20 10 EECDLM Oc1c(Cl)cccc1C[N@H+]1C[C@@H]2COC[C@H](C1)N2Cc1ccc[nH]1 ZINC001276380329 1249969106 /nfs/dbraw/zinc/96/91/06/1249969106.db2.gz PKXFGPAZBYJSMN-IYBDPMFKSA-N -1 2 347.846 2.459 20 10 EECDLM CC[N@H+](Cc1cc(Br)cc(F)c1O)[C@@H]1CCNC1=O ZINC000894661778 683020855 /nfs/dbraw/zinc/02/08/55/683020855.db2.gz FPCOCVQYOYDVSA-LLVKDONJSA-N -1 2 331.185 2.004 20 10 EECDLM O=C([O-])Cc1ccccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000390427238 597314525 /nfs/dbraw/zinc/31/45/25/597314525.db2.gz SHNMNWIQKCJUTA-UHFFFAOYSA-N -1 2 349.393 2.119 20 10 EECDLM C[N@H+](Cc1c(O)cccc1Br)[C@H]1CCCCNC1=O ZINC000862237670 1295763971 /nfs/dbraw/zinc/76/39/71/1295763971.db2.gz UEIVDXXKYMOZDU-LBPRGKRZSA-N -1 2 327.222 2.255 20 10 EECDLM COC[C@@H]1CC[N@@H+]1Cc1cccc(I)c1O ZINC001237785396 1306091544 /nfs/dbraw/zinc/09/15/44/1306091544.db2.gz FPDNCBMIMDAGFD-JTQLQIEISA-N -1 2 333.169 2.218 20 10 EECDLM CCCS(=O)(=O)CC[N@H+](Cc1ccccc1O)C[C@H]1CCCO1 ZINC000121041222 463069343 /nfs/dbraw/zinc/06/93/43/463069343.db2.gz KPPPNNAMYGIHCA-MRXNPFEDSA-N -1 2 341.473 2.198 20 10 EECDLM COCCc1noc(C[N@H+](C)Cc2cc(Cl)cc(OC)c2O)n1 ZINC000184696801 465019076 /nfs/dbraw/zinc/01/90/76/465019076.db2.gz XZAVZSLAUDNVSO-UHFFFAOYSA-N -1 2 341.795 2.258 20 10 EECDLM Cc1ccccc1[C@H]1C(=O)NCC[N@H+]1Cc1cc2c(cc1O)OCO2 ZINC000368281408 466594194 /nfs/dbraw/zinc/59/41/94/466594194.db2.gz BQXYBYHIVDVQKT-SFHVURJKSA-N -1 2 340.379 2.102 20 10 EECDLM O=C([O-])c1cn(C2CN(Cc3cc(Cl)cc(Cl)c3O)C2)nn1 ZINC000317669616 970377876 /nfs/dbraw/zinc/37/78/76/970377876.db2.gz ODINXOFHDMTYIX-UHFFFAOYSA-N -1 2 343.170 2.046 20 10 EECDLM Oc1c(CN2C[C@@H]3C[N@H+](C4CCCC4)C[C@H](C2)O3)ccc(F)c1F ZINC001276856652 1299953979 /nfs/dbraw/zinc/95/39/79/1299953979.db2.gz FRCYHINAGPRFBK-GASCZTMLSA-N -1 2 338.398 2.498 20 10 EECDLM CCc1cc(O)ccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1O ZINC000790415349 808677839 /nfs/dbraw/zinc/67/78/39/808677839.db2.gz DTNAMIPSCDBOGN-UHFFFAOYSA-N -1 2 337.353 2.159 20 10 EECDLM Oc1c(F)cc(F)cc1C[NH2+]CCc1ccc(-c2nn[nH]n2)cc1 ZINC001607111422 1351422381 /nfs/dbraw/zinc/42/23/81/1351422381.db2.gz SGRTZZVKJGQWSD-UHFFFAOYSA-N -1 2 331.326 2.183 20 10 EECDLM Cc1ccc(C(=O)N(C)Cc2[nH+]ccn2CC(F)(F)F)c(O)c1O ZINC000272717689 464686728 /nfs/dbraw/zinc/68/67/28/464686728.db2.gz DQZZNDVGLMXMDS-UHFFFAOYSA-N -1 2 343.305 2.437 20 10 EECDLM O=C(Nc1ccc2nc(CO)[nH]c2c1)c1cc(O)c(O)c(Cl)c1 ZINC001193625628 1282608729 /nfs/dbraw/zinc/60/87/29/1282608729.db2.gz QDEQQXKSLWFGHI-UHFFFAOYSA-N -1 2 333.731 2.372 20 10 EECDLM CN1CC[N@H+](Cc2ccc(OCc3ccccc3)cc2O)CC1=O ZINC000183080036 464791925 /nfs/dbraw/zinc/79/19/25/464791925.db2.gz WQRHHGQNTHDMNV-UHFFFAOYSA-N -1 2 326.396 2.245 20 10 EECDLM O=C([O-])c1ccc(NS(=O)(=O)c2cc(F)cc(F)c2O)cc1 ZINC000753018687 577780145 /nfs/dbraw/zinc/78/01/45/577780145.db2.gz NZVMYSNORMBUKH-UHFFFAOYSA-N -1 2 329.280 2.169 20 10 EECDLM CN(C)C(=O)c1[nH]nc2c1C[N@H+](Cc1cc(Cl)ccc1O)CC2 ZINC001277458352 1303245199 /nfs/dbraw/zinc/24/51/99/1303245199.db2.gz QNKRZPBDCDIQQU-UHFFFAOYSA-N -1 2 334.807 2.029 20 10 EECDLM CCOC(=O)c1cnc2n1CC[N@@H+](Cc1cccc(Cl)c1O)CC2 ZINC001231912484 1303945170 /nfs/dbraw/zinc/94/51/70/1303945170.db2.gz IRIZJJCZLJHLMK-UHFFFAOYSA-N -1 2 349.818 2.477 20 10 EECDLM COC(=O)[C@@H]1C[N@@H+](Cc2c(O)ccc(Cl)c2Cl)CCCO1 ZINC001237086438 1305792202 /nfs/dbraw/zinc/79/22/02/1305792202.db2.gz LMZWQGPTIOQWDC-LBPRGKRZSA-N -1 2 334.199 2.463 20 10 EECDLM COc1c(O)c(C[NH2+][C@@H](C)c2nnc3ccccn32)ccc1[N+](=O)[O-] ZINC000278950424 464012785 /nfs/dbraw/zinc/01/27/85/464012785.db2.gz ZLKIPVVXXUJYKQ-JTQLQIEISA-N -1 2 343.343 2.203 20 10 EECDLM COc1c(O)c(C[N@H+]2CCC[C@@H](n3cc[nH+]c3)C2)ccc1[N+](=O)[O-] ZINC000774875634 577421498 /nfs/dbraw/zinc/42/14/98/577421498.db2.gz LUCKCWDLMOHXAM-CYBMUJFWSA-N -1 2 332.360 2.343 20 10 EECDLM COC(=O)C[N@H+](CCn1cc[nH+]c1C)Cc1cc(Cl)ccc1O ZINC000270817379 464268709 /nfs/dbraw/zinc/26/87/09/464268709.db2.gz ALSOKEYOJJULQY-UHFFFAOYSA-N -1 2 337.807 2.226 20 10 EECDLM O=C([O-])c1cc(O)ccc1NS(=O)(=O)c1ccc(F)c(F)c1F ZINC000321121981 688775768 /nfs/dbraw/zinc/77/57/68/688775768.db2.gz JJYIOCBKPOGAED-UHFFFAOYSA-N -1 2 347.270 2.309 20 10 EECDLM COc1ccnc(O[C@@H]2CC[N@H+](Cc3cccc(Cl)c3O)C2)n1 ZINC001231913079 1303945469 /nfs/dbraw/zinc/94/54/69/1303945469.db2.gz FTVVPQHPUJHNON-GFCCVEGCSA-N -1 2 335.791 2.498 20 10 EECDLM OC[C@@H]1C[C@H]2OCC[N@H+](Cc3c(O)cccc3Br)[C@@H]2C1 ZINC001140099966 757558530 /nfs/dbraw/zinc/55/85/30/757558530.db2.gz ABUARCPFXQZPFI-PSOPSSQASA-N -1 2 342.233 2.126 20 10 EECDLM CCS(=O)(=O)CC[N@@H+](C)Cc1ccc(Br)cc1O ZINC000824862462 788325829 /nfs/dbraw/zinc/32/58/29/788325829.db2.gz IXDWWFAAWHYHQU-UHFFFAOYSA-N -1 2 336.251 2.021 20 10 EECDLM Cc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1cccc2nonc21 ZINC000765025664 577493086 /nfs/dbraw/zinc/49/30/86/577493086.db2.gz NWDXSRHREIXRPD-UHFFFAOYSA-N -1 2 333.325 2.030 20 10 EECDLM Cc1cc(NS(=O)(=O)c2cccc3nonc32)cc(C(=O)[O-])c1 ZINC000795365863 1212013898 /nfs/dbraw/zinc/01/38/98/1212013898.db2.gz NULPDVUEPYSPPY-UHFFFAOYSA-N -1 2 333.325 2.030 20 10 EECDLM C[N@H+](Cc1c(O)cccc1Br)[C@@H]1CCCCNC1=O ZINC000862237669 1295764122 /nfs/dbraw/zinc/76/41/22/1295764122.db2.gz UEIVDXXKYMOZDU-GFCCVEGCSA-N -1 2 327.222 2.255 20 10 EECDLM Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)[nH+]c2C)c(O)c1O ZINC000272731157 464686012 /nfs/dbraw/zinc/68/60/12/464686012.db2.gz JZVYTDXNKGWVBN-UHFFFAOYSA-N -1 2 343.383 2.199 20 10 EECDLM Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(F)c2F)ccc1O ZINC000322503308 692092605 /nfs/dbraw/zinc/09/26/05/692092605.db2.gz RNPIFDYBQGMZMO-UHFFFAOYSA-N -1 2 343.307 2.478 20 10 EECDLM O=C([O-])c1cccc2nc(NC(=O)c3c(F)ccc(O)c3O)[nH]c21 ZINC001601631868 1350324151 /nfs/dbraw/zinc/32/41/51/1350324151.db2.gz AQEJQLBBVWPAMV-UHFFFAOYSA-N -1 2 331.259 2.064 20 10 EECDLM COc1cc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)ccc1O ZINC000797820384 978834779 /nfs/dbraw/zinc/83/47/79/978834779.db2.gz VFVSRQPJZDTTKY-UHFFFAOYSA-N -1 2 341.316 2.039 20 10 EECDLM COC1(CC(=O)N2CC3(C2)C[NH+](Cc2c(O)cccc2F)C3)CCC1 ZINC001276353957 1213898095 /nfs/dbraw/zinc/89/80/95/1213898095.db2.gz AMIMHCMOWHRSSB-UHFFFAOYSA-N -1 2 348.418 2.135 20 10 EECDLM COC[C@@H]1C[N@H+](Cc2cc(C)c(Br)cc2O)CCO1 ZINC001250133711 1317218008 /nfs/dbraw/zinc/21/80/08/1317218008.db2.gz 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EECDLM Cc1ccc(NS(=O)(=O)c2cccc3nonc32)c(C(=O)[O-])c1 ZINC000765059814 577493774 /nfs/dbraw/zinc/49/37/74/577493774.db2.gz DXTCQVINRCPCEM-UHFFFAOYSA-N -1 2 333.325 2.030 20 10 EECDLM O=C([O-])Nc1cccc(NS(=O)(=O)c2cccc3nonc32)c1 ZINC000833290564 602197702 /nfs/dbraw/zinc/19/77/02/602197702.db2.gz WRCWFIOKLROEKV-UHFFFAOYSA-N -1 2 334.313 2.114 20 10 EECDLM O=C(Nc1cccnc1)N1CC2(C1)C[NH+](Cc1c(O)cccc1F)C2 ZINC001276359304 1213940035 /nfs/dbraw/zinc/94/00/35/1213940035.db2.gz HOCOJDIDYGDDNT-UHFFFAOYSA-N -1 2 342.374 2.276 20 10 EECDLM O=C(c1cccc(O)c1O)N1CC2(CC[N@@H+]2CCCC(F)(F)F)C1 ZINC001269608084 1184431102 /nfs/dbraw/zinc/43/11/02/1184431102.db2.gz SOWMCDVYCJZYDT-UHFFFAOYSA-N -1 2 344.333 2.341 20 10 EECDLM O=C([O-])c1ccc(F)c(S(=O)(=O)Nc2cc(F)c(O)c(F)c2)c1 ZINC001260215045 1319834443 /nfs/dbraw/zinc/83/44/43/1319834443.db2.gz GRYSCCASOOFQFH-UHFFFAOYSA-N -1 2 347.270 2.309 20 10 EECDLM CCc1cccc(C(=O)[O-])c1NS(=O)(=O)c1cccc2nonc21 ZINC001605827566 1351230571 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O=C([O-])c1ccc(F)c(S(=O)(=O)Nc2ccc(O)c(F)c2)c1 ZINC000386183931 1322667714 /nfs/dbraw/zinc/66/77/14/1322667714.db2.gz VCWWFUVIZIZBOY-UHFFFAOYSA-N -1 2 329.280 2.169 20 10 EECDLM COc1cc(Cl)cc(C[N@@H+]2CCCC[C@H](S(C)(=O)=O)C2)c1O ZINC000278610820 463972718 /nfs/dbraw/zinc/97/27/18/463972718.db2.gz GNXNSWMIUIPZMS-ZDUSSCGKSA-N -1 2 347.864 2.453 20 10 EECDLM CC(=O)[C@H](C)N1C[C@]2(CC1=O)CCCC[N@@H+]2Cc1c(O)cccc1F ZINC001273265654 1197890012 /nfs/dbraw/zinc/89/00/12/1197890012.db2.gz IVQAIPMIFFXSNC-ORAYPTAESA-N -1 2 348.418 2.466 20 10 EECDLM CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)OCC[N@H+]2Cc1ccccc1O ZINC000375008212 466765527 /nfs/dbraw/zinc/76/55/27/466765527.db2.gz LBRRZRSKRZAXSZ-ZBFHGGJFSA-N -1 2 334.416 2.212 20 10 EECDLM CC[N@H+](Cc1cc(Br)cc(F)c1O)[C@H]1CCNC1=O ZINC000894661779 683020745 /nfs/dbraw/zinc/02/07/45/683020745.db2.gz FPCOCVQYOYDVSA-NSHDSACASA-N -1 2 331.185 2.004 20 10 EECDLM Cc1cc(O)c(C[NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1Cl ZINC000824521442 788200434 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CC1(C)C[N@H+](Cc2cc(Br)ccc2O)C[C@H](CO)O1 ZINC000817413383 784764292 /nfs/dbraw/zinc/76/42/92/784764292.db2.gz XDSNSTRRYQCACL-GFCCVEGCSA-N -1 2 330.222 2.126 20 10 EECDLM Oc1c(I)cccc1C[N@H+]1CC[C@H]2OCC[C@H]21 ZINC001237777124 1306085025 /nfs/dbraw/zinc/08/50/25/1306085025.db2.gz NCQDLJHUSBBFKO-VXGBXAGGSA-N -1 2 345.180 2.360 20 10 EECDLM Oc1c(I)cccc1C[N@@H+]1C[C@@H]2CCO[C@@H]2C1 ZINC001237784726 1306091647 /nfs/dbraw/zinc/09/16/47/1306091647.db2.gz XWOCMRPFTIXCHH-JOYOIKCWSA-N -1 2 345.180 2.218 20 10 EECDLM O=C([O-])c1cc(NS(=O)(=O)c2cc(F)c(F)cc2F)ccc1O ZINC000757657073 577861984 /nfs/dbraw/zinc/86/19/84/577861984.db2.gz RNTSQHDVEDOHLE-UHFFFAOYSA-N -1 2 347.270 2.309 20 10 EECDLM Cc1ccccc1[C@@H]1C(=O)NCC[N@H+]1Cc1cc2c(cc1O)OCO2 ZINC000368281405 466594300 /nfs/dbraw/zinc/59/43/00/466594300.db2.gz BQXYBYHIVDVQKT-GOSISDBHSA-N -1 2 340.379 2.102 20 10 EECDLM CN1C[C@@]2(CC[N@@H+](Cc3c(O)ccc(Cl)c3Cl)C2)OCC1=O ZINC001274795708 1205166584 /nfs/dbraw/zinc/16/65/84/1205166584.db2.gz LWMGVMPQZOSRAG-OAHLLOKOSA-N -1 2 345.226 2.132 20 10 EECDLM COc1cc(O)c(C[NH+]2CC3(CN(Cc4cn[nH]c4)C3)C2)c(Cl)c1 ZINC001276806050 1298061320 /nfs/dbraw/zinc/06/13/20/1298061320.db2.gz SHOLZNBFLWRGDX-UHFFFAOYSA-N -1 2 348.834 2.095 20 10 EECDLM Cc1cc(C)c(C(=O)[O-])cc1NS(=O)(=O)c1cccc2nonc21 ZINC000776502755 577461063 /nfs/dbraw/zinc/46/10/63/577461063.db2.gz HXSOIRLMKZMDPA-UHFFFAOYSA-N -1 2 347.352 2.339 20 10 EECDLM CCC[N@H+](Cc1cc(F)cc(C(C)=O)c1O)[C@H]1CCS(=O)(=O)C1 ZINC000177253352 681211907 /nfs/dbraw/zinc/21/19/07/681211907.db2.gz NRYXVONZTAQAQJ-AWEZNQCLSA-N -1 2 343.420 2.133 20 10 EECDLM C[C@@H]1CN(C(=O)[C@]23C[C@H]2CC[N@H+]3Cc2c(O)cccc2F)C[C@@H](C)O1 ZINC001277483770 1303608533 /nfs/dbraw/zinc/60/85/33/1303608533.db2.gz AWIQTJSNIGEUII-FORMXFIPSA-N -1 2 348.418 2.132 20 10 EECDLM O=S(=O)(Nc1cccc(CO)n1)c1cc(Cl)cc(Cl)c1[O-] ZINC001251394326 1317454930 /nfs/dbraw/zinc/45/49/30/1317454930.db2.gz JOTGVCHSAQALEC-UHFFFAOYSA-N -1 2 349.195 2.387 20 10 EECDLM Oc1cc(F)c(Cl)cc1CN1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000816481733 784043064 /nfs/dbraw/zinc/04/30/64/784043064.db2.gz HAHYJBLPCIWDKF-ZDUSSCGKSA-N -1 2 328.815 2.481 20 10 EECDLM CC(=O)c1cc(F)cc(C[N@@H+]2CCC[C@H](OC(=O)N(C)C)C2)c1O ZINC000295770878 464958865 /nfs/dbraw/zinc/95/88/65/464958865.db2.gz YMPCINMIVYTPKK-AWEZNQCLSA-N -1 2 338.379 2.397 20 10 EECDLM O=C([O-])c1cc(NS(=O)(=O)c2cccc(F)c2F)ccc1O ZINC000751185952 577749112 /nfs/dbraw/zinc/74/91/12/577749112.db2.gz FXUZDQOJJQWXIG-UHFFFAOYSA-N -1 2 329.280 2.169 20 10 EECDLM O=C([O-])c1cc(NS(=O)(=O)c2cc(F)ccc2F)ccc1O ZINC000013464157 1295199419 /nfs/dbraw/zinc/19/94/19/1295199419.db2.gz WGGOJPDWLTYDRO-UHFFFAOYSA-N -1 2 329.280 2.169 20 10 EECDLM Nc1cncc(S(=O)(=O)Nc2cc(Cl)c([O-])c(Cl)c2)c1 ZINC001210926836 1295579429 /nfs/dbraw/zinc/57/94/29/1295579429.db2.gz IHTZRGWNIYUBBN-UHFFFAOYSA-N -1 2 334.184 2.477 20 10 EECDLM CC(=O)[C@@H](C)N1C[C@]2(CC1=O)CCCC[N@@H+]2Cc1c(O)cccc1F ZINC001273265649 1197889587 /nfs/dbraw/zinc/88/95/87/1197889587.db2.gz IVQAIPMIFFXSNC-BFUOFWGJSA-N -1 2 348.418 2.466 20 10 EECDLM OC[C@@H]1C[C@H]2OCC[N@H+](Cc3c(O)cccc3Br)[C@H]2C1 ZINC001140099967 757559005 /nfs/dbraw/zinc/55/90/05/757559005.db2.gz ABUARCPFXQZPFI-VZJVUDMVSA-N -1 2 342.233 2.126 20 10 EECDLM