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)CN1CCC[N@@H+](Cc2c(O)ccc(Cl)c2F)CC1 ZINC000365262953 446110360 /nfs/dbraw/zinc/11/03/60/446110360.db2.gz UCQMLQFHYDWJBI-UHFFFAOYSA-N -1 2 330.787 1.865 20 10 EDCDLM O=C1NC(=O)[C@@]2(CCC[N@H+](Cc3cc(Cl)cc(Cl)c3O)C2)N1 ZINC000193471737 442746184 /nfs/dbraw/zinc/74/61/84/442746184.db2.gz WLGCZEDFTJIMFG-AWEZNQCLSA-N -1 2 344.198 1.873 20 10 EDCDLM COCC(COC)[NH+]1CCN(Cc2c(O)cccc2Cl)CC1 ZINC000840954126 594832039 /nfs/dbraw/zinc/83/20/39/594832039.db2.gz GWBSQNSCAHQGCG-UHFFFAOYSA-N -1 2 328.840 1.825 20 10 EDCDLM C[C@H]([C@H](C)NC(=O)NCc1cc(Cl)ccc1O)[NH+]1CCOCC1 ZINC000844955511 595419644 /nfs/dbraw/zinc/41/96/44/595419644.db2.gz WJOBFFNNRDFLSS-NWDGAFQWSA-N -1 2 341.839 1.954 20 10 EDCDLM COC(=O)[C@@H]1C[N@H+](Cc2cc(C)cc(Br)c2O)CCO1 ZINC000781912554 580560129 /nfs/dbraw/zinc/56/01/29/580560129.db2.gz OOOFWBMUFVGOPT-LBPRGKRZSA-N -1 2 344.205 1.837 20 10 EDCDLM CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000790406071 580768905 /nfs/dbraw/zinc/76/89/05/580768905.db2.gz BHQVHTRQPAMAME-UHFFFAOYSA-N -1 2 348.427 1.163 20 10 EDCDLM Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(O)cc1C(=O)[O-] ZINC000013463974 595851113 /nfs/dbraw/zinc/85/11/13/595851113.db2.gz VRADTXAZBDWJBY-UHFFFAOYSA-N -1 2 325.346 1.242 20 10 EDCDLM CNC(=O)[C@H](CCSC)[NH2+][C@H](C)c1cc([N+](=O)[O-])ccc1O ZINC000806663072 590771770 /nfs/dbraw/zinc/77/17/70/590771770.db2.gz LNJCELNGPFOPAK-SKDRFNHKSA-N -1 2 327.406 1.819 20 10 EDCDLM COc1cc(Br)cc(C[N@@H+](C)Cc2cn(C)nn2)c1O ZINC000827305496 594659731 /nfs/dbraw/zinc/65/97/31/594659731.db2.gz TVZBZOKDDLPXLG-UHFFFAOYSA-N -1 2 341.209 1.924 20 10 EDCDLM COCC[N@@H+](Cc1c(O)cccc1Br)[C@@H](C)C(N)=O ZINC000862239772 596284651 /nfs/dbraw/zinc/28/46/51/596284651.db2.gz DEJKQIZHVMNXDU-VIFPVBQESA-N -1 2 331.210 1.477 20 10 EDCDLM CO[C@@H]1COC[C@H]1n1cc(C[NH2+][C@@H](C)c2ccc(F)cc2O)nn1 ZINC000289866392 444213123 /nfs/dbraw/zinc/21/31/23/444213123.db2.gz RGDOKWWRGGWZRE-DRZCJDIDSA-N -1 2 336.367 1.560 20 10 EDCDLM COCCCn1ccc([N-]S(=O)(=O)c2cc(F)cc(F)c2O)n1 ZINC000872352997 596884094 /nfs/dbraw/zinc/88/40/94/596884094.db2.gz PROFFCSXFBOYQN-UHFFFAOYSA-N -1 2 347.343 1.704 20 10 EDCDLM O=C([O-])NCc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000833280425 594819619 /nfs/dbraw/zinc/81/96/19/594819619.db2.gz IRLHALHAVUDWPQ-UHFFFAOYSA-N -1 2 348.340 1.791 20 10 EDCDLM Cc1nc(C)c(S(=O)(=O)Nc2ccc(O)c(C(=O)[O-])c2)s1 ZINC000757658392 579969663 /nfs/dbraw/zinc/96/96/63/579969663.db2.gz ZQPAOWXVQYBHCN-UHFFFAOYSA-N -1 2 328.371 1.965 20 10 EDCDLM CNC(=O)C[N@@H+]1CCCN(Cc2cc(Cl)cc(OC)c2O)CC1 ZINC000363936560 445886084 /nfs/dbraw/zinc/88/60/84/445886084.db2.gz YJJVONRGFFEBAB-UHFFFAOYSA-N -1 2 341.839 1.308 20 10 EDCDLM COc1cc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2O)ccc1O ZINC000797819740 580981643 /nfs/dbraw/zinc/98/16/43/580981643.db2.gz QFIJSYZSEQKSBP-UHFFFAOYSA-N -1 2 339.325 1.605 20 10 EDCDLM COc1cc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)ccc1O ZINC000797820197 580981667 /nfs/dbraw/zinc/98/16/67/580981667.db2.gz KZSJTNCDQNAICP-UHFFFAOYSA-N -1 2 329.355 1.961 20 10 EDCDLM C[NH+]1CCN(c2ccc(NC(=O)c3c(F)ccc(O)c3O)cn2)CC1 ZINC000790069858 580761357 /nfs/dbraw/zinc/76/13/57/580761357.db2.gz DXISEQZXQLVJSL-UHFFFAOYSA-N -1 2 346.362 1.636 20 10 EDCDLM CNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(F)cc(F)c1O ZINC000821136029 593974959 /nfs/dbraw/zinc/97/49/59/593974959.db2.gz ZMIXDXUEAGFCPO-UHFFFAOYSA-N -1 2 342.323 1.831 20 10 EDCDLM CCN(C)C(=O)CC[N@H+](CC(=O)OC)Cc1cc(Cl)ccc1O ZINC000153453179 442283552 /nfs/dbraw/zinc/28/35/52/442283552.db2.gz MTZITBNLXNGECN-UHFFFAOYSA-N -1 2 342.823 1.889 20 10 EDCDLM C[N@@H+](Cc1cc(Cl)cc(F)c1O)C[C@H](O)CN1CCOCC1 ZINC000775713424 580398194 /nfs/dbraw/zinc/39/81/94/580398194.db2.gz NJFQGMVEMQLHPE-ZDUSSCGKSA-N -1 2 332.803 1.310 20 10 EDCDLM NC(=O)C1([NH+]2CCN(C(=O)c3cccc(O)c3O)CC2)CCCCC1 ZINC000370041470 446177318 /nfs/dbraw/zinc/17/73/18/446177318.db2.gz QOCKFWSHWZEYLG-UHFFFAOYSA-N -1 2 347.415 1.044 20 10 EDCDLM COC(=O)C[N@H+](CCC1OCCO1)Cc1cc(Cl)ccc1O ZINC000274465538 443606068 /nfs/dbraw/zinc/60/60/68/443606068.db2.gz NDOCYQNYUZPBES-UHFFFAOYSA-N -1 2 329.780 1.784 20 10 EDCDLM CC[C@@H]1CN(C(=O)c2c(F)ccc(O)c2O)CC[N@@H+]1C[C@H](C)O ZINC000297612365 444308535 /nfs/dbraw/zinc/30/85/35/444308535.db2.gz VRFBDIWNRKSHMP-WDEREUQCSA-N -1 2 326.368 1.154 20 10 EDCDLM CC(C)Cn1cnc(S(=O)(=O)[N-]c2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000133763635 528742118 /nfs/dbraw/zinc/74/21/18/528742118.db2.gz ZYUIJWQMDHWDDJ-UHFFFAOYSA-N -1 2 340.361 1.954 20 10 EDCDLM CS(=O)(=O)C[C@@H]1C[N@H+](Cc2c(O)ccc3ccccc32)CCO1 ZINC000897596859 591575548 /nfs/dbraw/zinc/57/55/48/591575548.db2.gz ZJJWGEYPBBETPT-AWEZNQCLSA-N -1 2 335.425 1.791 20 10 EDCDLM CC[C@H]1CN(C(=O)c2c(F)ccc(O)c2O)CC[N@@H+]1C[C@@H](C)O ZINC000297612351 444308114 /nfs/dbraw/zinc/30/81/14/444308114.db2.gz VRFBDIWNRKSHMP-MNOVXSKESA-N -1 2 326.368 1.154 20 10 EDCDLM O=[N+]([O-])c1cc(NS(=O)(=O)c2c[nH]c3ncccc23)ccc1[O-] ZINC000133741810 597997466 /nfs/dbraw/zinc/99/74/66/597997466.db2.gz ZAJKJZXEAXMEQP-UHFFFAOYSA-N -1 2 334.313 1.978 20 10 EDCDLM O=C([O-])c1cc(O)ccc1NS(=O)(=O)c1cnn(CC2CC2)c1 ZINC000777909337 580452828 /nfs/dbraw/zinc/45/28/28/580452828.db2.gz XVNYBSXUGXOLOI-UHFFFAOYSA-N -1 2 337.357 1.498 20 10 EDCDLM O=C([O-])NCc1cccc(NS(=O)(=O)c2cccc3nonc32)c1 ZINC000834246570 595068278 /nfs/dbraw/zinc/06/82/78/595068278.db2.gz GLHDNINKBOPKEJ-UHFFFAOYSA-N -1 2 348.340 1.791 20 10 EDCDLM O=[N+]([O-])c1cc([N-]S(=O)(=O)c2cnn3c2OCCC3)ccc1O ZINC000821197568 593987770 /nfs/dbraw/zinc/98/77/70/593987770.db2.gz DMODEFOHRJUVJS-UHFFFAOYSA-N -1 2 340.317 1.080 20 10 EDCDLM CC(C)Cn1cnc(S(=O)(=O)Nc2ccc(O)c(C(=O)[O-])c2)c1 ZINC000268155735 442874725 /nfs/dbraw/zinc/87/47/25/442874725.db2.gz VTZANMGBYAUPTK-UHFFFAOYSA-N -1 2 339.373 1.744 20 10 EDCDLM COC[C@@H](C)n1ccc([N-]S(=O)(=O)c2cc(F)cc(F)c2O)n1 ZINC000872365471 596895675 /nfs/dbraw/zinc/89/56/75/596895675.db2.gz SJFSKUKRPCCDAC-MRVPVSSYSA-N -1 2 347.343 1.875 20 10 EDCDLM CCOC(=O)[C@@H]1C[N@H+](Cc2ccc(F)c(F)c2O)CC12COC2 ZINC000877558105 597535028 /nfs/dbraw/zinc/53/50/28/597535028.db2.gz WPBRJNDYKUSASO-NSHDSACASA-N -1 2 327.327 1.682 20 10 EDCDLM C[N@H+](Cc1cc(Br)cc(F)c1O)[C@]1(CO)CCOC1 ZINC000895385494 591739449 /nfs/dbraw/zinc/73/94/49/591739449.db2.gz FDRMSNMUQVHFOH-ZDUSSCGKSA-N -1 2 334.185 1.877 20 10 EDCDLM COc1cc(NS(=O)(=O)c2cccc3nonc32)ccc1C(=O)[O-] ZINC000788488826 580722717 /nfs/dbraw/zinc/72/27/17/580722717.db2.gz FORXKFFQTPMNIN-UHFFFAOYSA-N -1 2 349.324 1.730 20 10 EDCDLM COC(=O)[C@@]1(O)CC[N@@H+](Cc2cccc(Br)c2O)C1 ZINC000895708180 591260178 /nfs/dbraw/zinc/26/01/78/591260178.db2.gz QHOQVUOQBSPJOO-CYBMUJFWSA-N -1 2 330.178 1.265 20 10 EDCDLM CN(C(=O)c1cc2cc(O)c(O)cc2s1)[C@H]1CC[N@H+]2CCO[C@H]1C2 ZINC000897870331 591701211 /nfs/dbraw/zinc/70/12/11/591701211.db2.gz ODKLKWMSXXDRNT-FZMZJTMJSA-N -1 2 348.424 1.858 20 10 EDCDLM CO[C@@H]1COC[C@H]1n1cc(C[NH2+][C@H](C)c2ccc(F)cc2O)nn1 ZINC000289866396 444213171 /nfs/dbraw/zinc/21/31/71/444213171.db2.gz RGDOKWWRGGWZRE-QSGSBWRWSA-N -1 2 336.367 1.560 20 10 EDCDLM CC(C)n1cnc(S(=O)(=O)Nc2ccc(O)cc2C(=O)[O-])c1 ZINC000776433091 580417144 /nfs/dbraw/zinc/41/71/44/580417144.db2.gz NGYMZFLBCLPYRO-UHFFFAOYSA-N -1 2 325.346 1.669 20 10 EDCDLM COCCn1nnc2c1CC[N@H+](Cc1c(O)ccc3ccncc31)C2 ZINC000840083696 593143620 /nfs/dbraw/zinc/14/36/20/593143620.db2.gz QFNUTKMDBFWOKD-UHFFFAOYSA-N -1 2 339.399 1.737 20 10 EDCDLM Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000757653864 579969563 /nfs/dbraw/zinc/96/95/63/579969563.db2.gz CJHBCSVEWHCMSC-UHFFFAOYSA-N -1 2 345.764 1.587 20 10 EDCDLM COc1ccsc1S(=O)(=O)Nc1ccc(O)cc1C(=O)[O-] ZINC000776432933 580417165 /nfs/dbraw/zinc/41/71/65/580417165.db2.gz HWJHNUGKPZWPAY-UHFFFAOYSA-N -1 2 329.355 1.961 20 10 EDCDLM C[C@@H](NC(=O)NCc1cc(Cl)ccc1O)[C@@H](C)[NH+]1CCOCC1 ZINC000844955518 595419681 /nfs/dbraw/zinc/41/96/81/595419681.db2.gz WJOBFFNNRDFLSS-VXGBXAGGSA-N -1 2 341.839 1.954 20 10 EDCDLM O=C([O-])c1cc(O)ccc1NS(=O)(=O)c1cccc2nonc21 ZINC000776435082 580417206 /nfs/dbraw/zinc/41/72/06/580417206.db2.gz XWCDWEQAWMXVAP-UHFFFAOYSA-N -1 2 335.297 1.427 20 10 EDCDLM O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000775286576 580387221 /nfs/dbraw/zinc/38/72/21/580387221.db2.gz YCIHFNWCYIEBLR-UHFFFAOYSA-N -1 2 338.297 1.799 20 10 EDCDLM COC(=O)[C@]1(O)CC[N@@H+](Cc2cccc(Br)c2O)C1 ZINC000895708182 591260219 /nfs/dbraw/zinc/26/02/19/591260219.db2.gz QHOQVUOQBSPJOO-ZDUSSCGKSA-N -1 2 330.178 1.265 20 10 EDCDLM CS(=O)(=O)[C@H]1CC[N@@H+](Cc2c(O)cccc2Br)C1 ZINC000862357107 596308717 /nfs/dbraw/zinc/30/87/17/596308717.db2.gz ULMTWQPTBWWSEV-VIFPVBQESA-N -1 2 334.235 1.774 20 10 EDCDLM CC[C@H]1CN(C(=O)c2c(F)ccc(O)c2O)CC[N@@H+]1C[C@H](C)O ZINC000297612357 444308125 /nfs/dbraw/zinc/30/81/25/444308125.db2.gz VRFBDIWNRKSHMP-QWRGUYRKSA-N -1 2 326.368 1.154 20 10 EDCDLM O=C([O-])c1cc(NS(=O)(=O)c2cn3c(n2)CCCC3)ccc1O ZINC000368017814 250198463 /nfs/dbraw/zinc/19/84/63/250198463.db2.gz KGYHEZOSKROACQ-UHFFFAOYSA-N -1 2 337.357 1.424 20 10 EDCDLM O=S(=O)(Nc1ccc2[nH]nnc2c1)c1cc(F)cc(F)c1[O-] ZINC000753014435 579870596 /nfs/dbraw/zinc/87/05/96/579870596.db2.gz JPSJQNHMFPAQNC-UHFFFAOYSA-N -1 2 326.284 1.743 20 10 EDCDLM O=S(=O)(Nc1ccc2n[nH]nc2c1)c1cc(F)cc(F)c1[O-] ZINC000753014435 579870597 /nfs/dbraw/zinc/87/05/97/579870597.db2.gz JPSJQNHMFPAQNC-UHFFFAOYSA-N -1 2 326.284 1.743 20 10 EDCDLM COc1c(O)c(C[N@@H+]2C[C@H](C)N(CCO)C[C@H]2C)ccc1[N+](=O)[O-] ZINC000841890387 594975021 /nfs/dbraw/zinc/97/50/21/594975021.db2.gz AKFMJIQBMJRZSN-NWDGAFQWSA-N -1 2 339.392 1.196 20 10 EDCDLM Cc1cccc(C(N)=O)c1[N-]S(=O)(=O)c1cc(F)cc(F)c1O ZINC000753015322 579870573 /nfs/dbraw/zinc/87/05/73/579870573.db2.gz CWGFFNZFAOKIEX-UHFFFAOYSA-N -1 2 342.323 1.879 20 10 EDCDLM CCn1cc(S(=O)(=O)[N-]c2ccc(O)c([N+](=O)[O-])c2)nc1C ZINC000775289121 580387400 /nfs/dbraw/zinc/38/74/00/580387400.db2.gz RQITXPOHSQSYNZ-UHFFFAOYSA-N -1 2 326.334 1.626 20 10 EDCDLM CNC(=O)[C@H](CCSC)[NH2+][C@@H](C)c1cc([N+](=O)[O-])ccc1O ZINC000806663071 590771295 /nfs/dbraw/zinc/77/12/95/590771295.db2.gz LNJCELNGPFOPAK-CABZTGNLSA-N -1 2 327.406 1.819 20 10 EDCDLM CC(C)Cn1cnc(S(=O)(=O)Nc2ccc(O)cc2C(=O)[O-])c1 ZINC000274977685 443617327 /nfs/dbraw/zinc/61/73/27/443617327.db2.gz XHCQPQFYTPWNEI-UHFFFAOYSA-N -1 2 339.373 1.744 20 10 EDCDLM C[N@H+](Cc1cc(Br)cc(F)c1O)[C@@]1(CO)CCOC1 ZINC000895385493 591739693 /nfs/dbraw/zinc/73/96/93/591739693.db2.gz FDRMSNMUQVHFOH-CYBMUJFWSA-N -1 2 334.185 1.877 20 10 EDCDLM O=C([O-])c1cccc(NS(=O)(=O)c2cccc3nonc32)c1O ZINC000776460277 580417855 /nfs/dbraw/zinc/41/78/55/580417855.db2.gz UNBBCSVEZWDLSL-UHFFFAOYSA-N -1 2 335.297 1.427 20 10 EDCDLM CCOC(=O)CC[N@H+](CC(=O)OC)Cc1cc(Cl)ccc1O ZINC000266716188 443217782 /nfs/dbraw/zinc/21/77/82/443217782.db2.gz GJOTWKAIFJVVIY-UHFFFAOYSA-N -1 2 329.780 1.974 20 10 EDCDLM CCn1nc(C)c(S(=O)(=O)Nc2ccc(O)cc2C(=O)[O-])c1C ZINC000274879173 443613356 /nfs/dbraw/zinc/61/33/56/443613356.db2.gz CFZPCTZDBZIXBS-UHFFFAOYSA-N -1 2 339.373 1.724 20 10 EDCDLM O=C1OC[C@H]2C[N@@H+](Cc3cc(Br)cc(F)c3O)C[C@@H]12 ZINC000895415790 591749234 /nfs/dbraw/zinc/74/92/34/591749234.db2.gz YXILDCZNQGGWLV-PSASIEDQSA-N -1 2 330.153 1.899 20 10 EDCDLM O=C1NCc2cccc([N-]S(=O)(=O)c3cc(F)cc(F)c3O)c21 ZINC000753018216 579870622 /nfs/dbraw/zinc/87/06/22/579870622.db2.gz KVZILPITYNLOOJ-UHFFFAOYSA-N -1 2 340.307 1.715 20 10 EDCDLM CN(CC(=O)NOCc1ccccc1)c1ccc(OCC(=O)[O-])cc1 ZINC000833691751 594907638 /nfs/dbraw/zinc/90/76/38/594907638.db2.gz HKEIBAIZMAZNQA-UHFFFAOYSA-N -1 2 344.367 1.834 20 10 EDCDLM O=C([O-])c1cc(O)ccc1NS(=O)(=O)c1cn2c(n1)CCCC2 ZINC000364415841 445919159 /nfs/dbraw/zinc/91/91/59/445919159.db2.gz FGICOJRHERBCEA-UHFFFAOYSA-N -1 2 337.357 1.424 20 10 EDCDLM O=C1CCCN1C1C[NH+](Cc2c(O)cccc2Br)C1 ZINC000897785058 591667703 /nfs/dbraw/zinc/66/77/03/591667703.db2.gz RVNVANIEOSCZFK-UHFFFAOYSA-N -1 2 325.206 1.961 20 10 EDCDLM COC(=O)[C@H]1C[N@H+](Cc2cc(C)cc(Br)c2O)CCO1 ZINC000781912541 580560157 /nfs/dbraw/zinc/56/01/57/580560157.db2.gz OOOFWBMUFVGOPT-GFCCVEGCSA-N -1 2 344.205 1.837 20 10 EDCDLM C[N@@H+]1CCO[C@H](C(=O)NCc2cccc(Br)c2O)C1 ZINC000277587168 444010542 /nfs/dbraw/zinc/01/05/42/444010542.db2.gz RZLAFOPXRCBBHY-NSHDSACASA-N -1 2 329.194 1.102 20 10 EDCDLM O=C([O-])c1cc(NS(=O)(=O)c2cnn(CC(F)F)c2)ccc1O ZINC000777908353 580452759 /nfs/dbraw/zinc/45/27/59/580452759.db2.gz JWYNXSZRBSIUHH-UHFFFAOYSA-N -1 2 347.299 1.353 20 10 EDCDLM O=C(c1cc2cc(O)c(O)cc2s1)N1CC([N@H+]2CC[C@@H](O)C2)C1 ZINC000898084241 591783099 /nfs/dbraw/zinc/78/30/99/591783099.db2.gz IPYJTYLSSAWUQG-LLVKDONJSA-N -1 2 334.397 1.204 20 10 EDCDLM CC(=O)c1cc(Cl)cc(C[NH+]2CCC(O)(C(N)=O)CC2)c1O ZINC000295329248 444178680 /nfs/dbraw/zinc/17/86/80/444178680.db2.gz MFFROSRNDXIJLQ-UHFFFAOYSA-N -1 2 326.780 1.060 20 10 EDCDLM O=C([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000775288515 580387356 /nfs/dbraw/zinc/38/73/56/580387356.db2.gz ONGHGIMFEZJWRG-UHFFFAOYSA-N -1 2 338.297 1.799 20 10 EDCDLM O=C([O-])COc1cccc(NS(=O)(=O)c2cccc3nonc32)c1 ZINC000833260417 594815536 /nfs/dbraw/zinc/81/55/36/594815536.db2.gz FIMYKSLKBJJWNI-UHFFFAOYSA-N -1 2 349.324 1.487 20 10 EDCDLM Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000775287522 580387308 /nfs/dbraw/zinc/38/73/08/580387308.db2.gz BPTXXWNIGVDFNC-UHFFFAOYSA-N -1 2 342.285 1.701 20 10 EDCDLM CCN1C(=O)[C@H]2C[N@@H+](Cc3cc(F)cc(F)c3O)CCN2C1=O ZINC000894089763 591190081 /nfs/dbraw/zinc/19/00/81/591190081.db2.gz XIZUOXYOJIZJCN-GFCCVEGCSA-N -1 2 325.315 1.139 20 10 EDCDLM O=C([O-])Cc1ccccc1NS(=O)(=O)c1cccc2nonc21 ZINC000819626243 593761748 /nfs/dbraw/zinc/76/17/48/593761748.db2.gz LKPQCVANQHQCCC-UHFFFAOYSA-N -1 2 333.325 1.651 20 10 EDCDLM COc1ccsc1S(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000760365154 580029223 /nfs/dbraw/zinc/02/92/23/580029223.db2.gz LIBDWYNEGCRTIU-UHFFFAOYSA-N -1 2 329.355 1.961 20 10 EDCDLM COCC[N@@H+](Cc1c(O)cccc1Br)[C@H](C)C(N)=O ZINC000862239770 596284846 /nfs/dbraw/zinc/28/48/46/596284846.db2.gz DEJKQIZHVMNXDU-SECBINFHSA-N -1 2 331.210 1.477 20 10 EDCDLM C[NH+]1CCN(C[C@H]2CN(Cc3cc(Cl)ccc3O)CCO2)CC1 ZINC000371382876 446821727 /nfs/dbraw/zinc/82/17/27/446821727.db2.gz LSXADOATOITLIU-INIZCTEOSA-N -1 2 339.867 1.494 20 10 EDCDLM O=C([O-])c1cc(O)ccc1NS(=O)(=O)c1cnn(CC(F)F)c1 ZINC000777908757 580452838 /nfs/dbraw/zinc/45/28/38/580452838.db2.gz MCOJIIFGBMCWPJ-UHFFFAOYSA-N -1 2 347.299 1.353 20 10 EDCDLM C[C@H](NC(=O)NCc1cc(Cl)ccc1O)[C@H](C)[NH+]1CCOCC1 ZINC000844955515 595419610 /nfs/dbraw/zinc/41/96/10/595419610.db2.gz WJOBFFNNRDFLSS-RYUDHWBXSA-N -1 2 341.839 1.954 20 10 EDCDLM CNC(=O)[C@@H]1C[N@H+](Cc2c(O)cccc2Br)CCO1 ZINC000862312430 596301212 /nfs/dbraw/zinc/30/12/12/596301212.db2.gz LXNNCRBDFLLOTI-LBPRGKRZSA-N -1 2 329.194 1.102 20 10 EDCDLM Cc1nc(C)c(S(=O)(=O)Nc2ccc(O)cc2C(=O)[O-])s1 ZINC000776434427 580417238 /nfs/dbraw/zinc/41/72/38/580417238.db2.gz FHLQGHYLBBDTEN-UHFFFAOYSA-N -1 2 328.371 1.965 20 10 EDCDLM