smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CCN(C)C)c1ncc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)[O-] ZINC000035397473 521044892 /nfs/dbraw/zinc/04/48/92/521044892.db2.gz SENQQGNPWRZOQN-UHFFFAOYSA-N -2 3 446.573 2.847 50 0 IFAAHL CCN(CCN(C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000032971186 556588597 /nfs/dbraw/zinc/58/85/97/556588597.db2.gz JVERTIQYGXCHBT-UHFFFAOYSA-N -2 3 433.530 2.776 50 0 IFAAHL CCOC(=O)[C@@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])C1 ZINC000033253380 556893769 /nfs/dbraw/zinc/89/37/69/556893769.db2.gz GKHUUJHHJLUNME-OAHLLOKOSA-N -2 3 432.498 2.965 50 0 IFAAHL Cc1ccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)CCC(=O)[O-])cc1 ZINC000023115099 557005600 /nfs/dbraw/zinc/00/56/00/557005600.db2.gz ZHAVRIROEMXBRF-LJQANCHMSA-N -2 3 429.498 2.909 50 0 IFAAHL COc1cc2c(cc1OC)[C@H](c1c(=O)[n-]c(=S)n(Cc3ccccc3)c1[O-])NCC2 ZINC000020326853 557007990 /nfs/dbraw/zinc/00/79/90/557007990.db2.gz NXPCOYOAWLTYSO-LJQANCHMSA-N -2 3 425.510 2.912 50 0 IFAAHL CCS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)[O-])c(C)c1 ZINC000048302867 557064370 /nfs/dbraw/zinc/06/43/70/557064370.db2.gz CHIWTJCDKSINJY-UHFFFAOYSA-N -2 3 432.907 2.909 50 0 IFAAHL CCCCn1c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c(O)c3)C2)c(=O)[n-]c1=S ZINC000101455674 557285851 /nfs/dbraw/zinc/28/58/51/557285851.db2.gz YAXNBLLNCVYINZ-CQSZACIVSA-N -2 3 432.502 2.823 50 0 IFAAHL Cc1cc(S(=O)(=O)[N-]c2ccc(I)cc2)ccc1OCC(=O)[O-] ZINC000063476285 568740071 /nfs/dbraw/zinc/74/00/71/568740071.db2.gz WZRASAFONQRCQA-UHFFFAOYSA-N -2 3 447.250 2.864 50 0 IFAAHL Cc1cc(S(=O)(=O)[N-]c2cccc(I)c2)ccc1OCC(=O)[O-] ZINC000063476326 568740085 /nfs/dbraw/zinc/74/00/85/568740085.db2.gz OCZKARJOLJGINK-UHFFFAOYSA-N -2 3 447.250 2.864 50 0 IFAAHL CC(=O)[N-]C1=NN(C(C)=O)[C@](C)(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)S1 ZINC000006116638 568828740 /nfs/dbraw/zinc/82/87/40/568828740.db2.gz UUOPTRIAEYJCAT-FQEVSTJZSA-N -2 3 446.554 2.971 50 0 IFAAHL O=C([O-])CCn1cc([C@H](C(=O)[O-])N2CCN(c3ccccn3)CC2)c2ccc(F)cc21 ZINC000036365725 569087019 /nfs/dbraw/zinc/08/70/19/569087019.db2.gz QYJDZFAFHOOBQT-OAQYLSRUSA-N -2 3 426.448 2.598 50 0 IFAAHL O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(c4ccccc4)CC3)c2c1 ZINC000032095583 569459833 /nfs/dbraw/zinc/45/98/33/569459833.db2.gz WWWNDCAVGYSTGI-UPWIVDSGSA-N -2 3 448.479 2.695 50 0 IFAAHL CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)CCC(=O)[O-])[C@H](c2ccccc2F)C1 ZINC000008992973 569495427 /nfs/dbraw/zinc/49/54/27/569495427.db2.gz BWUGBWQTSDWEIT-SFHVURJKSA-N -2 3 433.461 2.740 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000009600677 569551552 /nfs/dbraw/zinc/55/15/52/569551552.db2.gz NEDALZTUYWOKAR-WMZOPIPTSA-N -2 3 427.844 2.646 50 0 IFAAHL CSc1nc([O-])c(C(c2ccccc2Cl)C2C(=O)N=C(SC)NC2=O)c(=O)[n-]1 ZINC000008716678 556202394 /nfs/dbraw/zinc/20/23/94/556202394.db2.gz QIITXPCHMXPSMR-UHFFFAOYSA-N -2 3 438.918 2.542 50 0 IFAAHL CSc1nc([O-])c(C(c2ccccc2Cl)C2C(=O)N=C(SC)[N-]C2=O)c(=O)[n-]1 ZINC000008716678 556202396 /nfs/dbraw/zinc/20/23/96/556202396.db2.gz QIITXPCHMXPSMR-UHFFFAOYSA-N -3 3 438.918 2.542 50 0 IFAAHL CSc1nc([O-])c(C(c2ccc(Cl)cc2)C2C(=O)N=C(SC)NC2=O)c(=O)[n-]1 ZINC000016225198 556592310 /nfs/dbraw/zinc/59/23/10/556592310.db2.gz HLJDVBFQCMRZJH-UHFFFAOYSA-N -2 3 438.918 2.542 50 0 IFAAHL CSc1nc([O-])c(C(c2ccc(Cl)cc2)C2C(=O)N=C(SC)[N-]C2=O)c(=O)[n-]1 ZINC000016225198 556592312 /nfs/dbraw/zinc/59/23/12/556592312.db2.gz HLJDVBFQCMRZJH-UHFFFAOYSA-N -3 3 438.918 2.542 50 0 IFAAHL Cc1ccccc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(C)CC3)cc(C(=O)[O-])c2c1 ZINC000032985247 556607242 /nfs/dbraw/zinc/60/72/42/556607242.db2.gz UAEGOBSIWKQCCW-UHFFFAOYSA-N -2 3 440.525 2.794 50 0 IFAAHL COc1cc2c(cc1OC)[C@@H](c1c(=O)[n-]c(=S)n(-c3cccc(F)c3)c1[O-])NCC2 ZINC000018142561 557242951 /nfs/dbraw/zinc/24/29/51/557242951.db2.gz CFORGQQKKOQWSH-SFHVURJKSA-N -2 3 429.473 2.992 50 0 IFAAHL COC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101155496 557257206 /nfs/dbraw/zinc/25/72/06/557257206.db2.gz ANGORLZBWOWZGT-AEFFLSMTSA-N -2 3 427.844 2.564 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101165374 557257744 /nfs/dbraw/zinc/25/77/44/557257744.db2.gz OCTOPBDGAYMASL-IEBWSBKVSA-N -2 3 441.871 2.954 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101165382 557257751 /nfs/dbraw/zinc/25/77/51/557257751.db2.gz OCTOPBDGAYMASL-HKUYNNGSSA-N -2 3 441.871 2.954 50 0 IFAAHL CC(=O)[N-]C1=NN(C(C)=O)[C@@](C)(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)S1 ZINC000006116637 568828695 /nfs/dbraw/zinc/82/86/95/568828695.db2.gz UUOPTRIAEYJCAT-HXUWFJFHSA-N -2 3 446.554 2.971 50 0 IFAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3cccnc3)CC2)c2ccc(Cl)cc21 ZINC000036359875 569086524 /nfs/dbraw/zinc/08/65/24/569086524.db2.gz DMHXEUKNRXJEDC-NRFANRHFSA-N -2 3 442.903 2.718 50 0 IFAAHL CCNC(=O)COc1cccc([N-]S(=O)(=O)c2c(C)cc(C)c(CC(=O)[O-])c2C)c1 ZINC000096007267 569379485 /nfs/dbraw/zinc/37/94/85/569379485.db2.gz SNQUIMDHHUBWEP-UHFFFAOYSA-N -2 3 434.514 2.555 50 0 IFAAHL O=S(=O)(/C=C\c1ccc(Cl)cc1)[N-]c1cc(N2CCCS2(=O)=O)ccc1[O-] ZINC000096035335 569380975 /nfs/dbraw/zinc/38/09/75/569380975.db2.gz DDMHSZCZUNGDSP-FLIBITNWSA-N -2 3 428.919 2.998 50 0 IFAAHL COc1ccccc1[C@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1C(=O)CCC(=O)[O-] ZINC000009060543 569499477 /nfs/dbraw/zinc/49/94/77/569499477.db2.gz XSVKSSFUIFEXDZ-GOSISDBHSA-N -2 3 445.497 2.609 50 0 IFAAHL COCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)cc2c1=O ZINC000009680153 569560082 /nfs/dbraw/zinc/56/00/82/569560082.db2.gz WWEIJMCDKFUNAN-UHFFFAOYSA-N -2 3 443.525 2.712 50 0 IFAAHL COCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)cc2c1[O-] ZINC000009680153 569560083 /nfs/dbraw/zinc/56/00/83/569560083.db2.gz WWEIJMCDKFUNAN-UHFFFAOYSA-N -2 3 443.525 2.712 50 0 IFAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)Cc2c(C)nn(C)c2C)c1 ZINC000022196923 524643992 /nfs/dbraw/zinc/64/39/92/524643992.db2.gz QPHQOJMWFSEEDG-UHFFFAOYSA-N -2 3 444.513 2.733 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000100563788 556620634 /nfs/dbraw/zinc/62/06/34/556620634.db2.gz AXBPVHAAXATKIW-SJLPKXTDSA-N -2 3 427.844 2.646 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000017859216 557126567 /nfs/dbraw/zinc/12/65/67/557126567.db2.gz OCTOPBDGAYMASL-PKOBYXMFSA-N -2 3 441.871 2.954 50 0 IFAAHL CCCCn1c([O-])c([C@H]2c3cc(OC)c(OC)cc3CCN2C(C)=O)c(=O)[n-]c1=S ZINC000101037693 557215409 /nfs/dbraw/zinc/21/54/09/557215409.db2.gz MXGMGMZJZGJTNK-GOSISDBHSA-N -2 3 433.530 2.923 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101125881 557261348 /nfs/dbraw/zinc/26/13/48/557261348.db2.gz IBNDXLOODJGBRG-IEBWSBKVSA-N -2 3 441.871 2.954 50 0 IFAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])CC1 ZINC000064580595 568934431 /nfs/dbraw/zinc/93/44/31/568934431.db2.gz PHIZRGJAROQZMG-UHFFFAOYSA-N -2 3 425.457 2.606 50 0 IFAAHL Cc1cccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)CCC(=O)[O-])c1 ZINC000079112311 569326335 /nfs/dbraw/zinc/32/63/35/569326335.db2.gz OEQJPOXTVCBWHP-IBGZPJMESA-N -2 3 429.498 2.909 50 0 IFAAHL CCOc1ccc(Br)cc1S(=O)(=O)[N-][C@@H](Cc1ccccc1)C(=O)[O-] ZINC000003319737 569445842 /nfs/dbraw/zinc/44/58/42/569445842.db2.gz LTBKELCUUAXRIA-AWEZNQCLSA-N -2 3 428.304 2.822 50 0 IFAAHL COC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000009008177 569496243 /nfs/dbraw/zinc/49/62/43/569496243.db2.gz HZISYXJDJJDMSV-DOTOQJQBSA-N -2 3 442.269 2.665 50 0 IFAAHL COc1ccccc1[C@@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1C(=O)CCC(=O)[O-] ZINC000009060542 569499483 /nfs/dbraw/zinc/49/94/83/569499483.db2.gz XSVKSSFUIFEXDZ-SFHVURJKSA-N -2 3 445.497 2.609 50 0 IFAAHL O=C(c1cnn(C([O-])=CN2c3cccc4cccc(c34)S2(=O)=O)c1)c1ccccc1[O-] ZINC000009544408 569545955 /nfs/dbraw/zinc/54/59/55/569545955.db2.gz KVYBBVFBVWHCDO-UHFFFAOYSA-N -2 3 433.445 2.822 50 0 IFAAHL COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(=O)[n-]c(=S)n(-c2ccccc2OC)c1[O-] ZINC000012658128 525614197 /nfs/dbraw/zinc/61/41/97/525614197.db2.gz UJSCLCJAACODOQ-INIZCTEOSA-N -2 3 442.449 2.886 50 0 IFAAHL C[C@H](C[N-]S(=O)(=O)c1ccc(Cl)s1)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000002735472 556135430 /nfs/dbraw/zinc/13/54/30/556135430.db2.gz GYNBNKKPOMXNPB-SSDOTTSWSA-N -2 3 435.401 2.762 50 0 IFAAHL COC(=O)c1[n-]n(-c2ccccc2C)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000008439488 556175887 /nfs/dbraw/zinc/17/58/87/556175887.db2.gz ZGYAVTLYBOAMLX-RDJZCZTQSA-N -2 3 442.269 2.665 50 0 IFAAHL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2C(=O)[O-])CC1 ZINC000032961603 556572762 /nfs/dbraw/zinc/57/27/62/556572762.db2.gz KLZOYJGKVPKPIL-UHFFFAOYSA-N -2 3 447.513 2.773 50 0 IFAAHL CCOC(=O)[C@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)C1 ZINC000033007163 556655857 /nfs/dbraw/zinc/65/58/57/556655857.db2.gz FCVZVFFPBYHSLG-HNNXBMFYSA-N -2 3 432.498 2.965 50 0 IFAAHL O=C(c1cc(Br)ccc1[O-])N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011450763 557149513 /nfs/dbraw/zinc/14/95/13/557149513.db2.gz JLFZSBAQUHXJOJ-UHFFFAOYSA-N -2 3 445.360 2.799 50 0 IFAAHL COC(=O)c1[n-]n(-c2cccc(C)c2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100935185 557202804 /nfs/dbraw/zinc/20/28/04/557202804.db2.gz OJSVDQXXYFVJIC-NVXWUHKLSA-N -2 3 442.269 2.665 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccccc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100914964 557278389 /nfs/dbraw/zinc/27/83/89/557278389.db2.gz YSXRGUIBWUOMJG-DOTOQJQBSA-N -2 3 442.269 2.746 50 0 IFAAHL CCC(=O)N1N=C(c2c(=O)[n-]c(=S)n(C)c2[O-])C[C@H]1c1ccc(Br)cc1 ZINC000101495218 557289184 /nfs/dbraw/zinc/28/91/84/557289184.db2.gz OIQCLPTXQUBZMU-LBPRGKRZSA-N -2 3 437.319 2.999 50 0 IFAAHL CC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]CC(F)(F)F)cc2)c1 ZINC000014868268 557514205 /nfs/dbraw/zinc/51/42/05/557514205.db2.gz MJJIOWHPPWZRGW-UHFFFAOYSA-N -2 3 436.433 2.531 50 0 IFAAHL CCCCn1c([O-])c(C2=NN[C@@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[n-]c1=S ZINC000015834759 568842924 /nfs/dbraw/zinc/84/29/24/568842924.db2.gz WIQJYYPVYSBHDB-GFCCVEGCSA-N -2 3 434.518 2.876 50 0 IFAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])CC1 ZINC000064580596 568934544 /nfs/dbraw/zinc/93/45/44/568934544.db2.gz NIXQHHZIVRMHMQ-UHFFFAOYSA-N -2 3 425.457 2.606 50 0 IFAAHL CCN1CCN([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1 ZINC000036359658 569086405 /nfs/dbraw/zinc/08/64/05/569086405.db2.gz NGCOBOFRPZHLCG-SFHVURJKSA-N -2 3 438.322 2.642 50 0 IFAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccccn3)CC2)c2ccc(Cl)cc21 ZINC000036359670 569086412 /nfs/dbraw/zinc/08/64/12/569086412.db2.gz PEGGANTZDLMCCM-OAQYLSRUSA-N -2 3 442.903 2.718 50 0 IFAAHL O=C([O-])CCn1cc([C@@H](C(=O)[O-])N2CCN(c3ccccn3)CC2)c2ccc(F)cc21 ZINC000036365724 569087036 /nfs/dbraw/zinc/08/70/36/569087036.db2.gz QYJDZFAFHOOBQT-NRFANRHFSA-N -2 3 426.448 2.598 50 0 IFAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(c3ccc(F)cc3)CC2)c2ccc(F)cc21 ZINC000036367060 569087167 /nfs/dbraw/zinc/08/71/67/569087167.db2.gz ZELPDPXVKQGBBM-OAQYLSRUSA-N -2 3 429.423 2.952 50 0 IFAAHL COc1cc2c(cc1OC)[C@H](c1c(=O)[n-]c(=S)n(-c3cccc(F)c3)c1[O-])NCC2 ZINC000017196798 569175891 /nfs/dbraw/zinc/17/58/91/569175891.db2.gz CFORGQQKKOQWSH-GOSISDBHSA-N -2 3 429.473 2.992 50 0 IFAAHL COc1ccccc1-n1c([O-])c([C@@H]2NCCc3cc(OC)c(OC)cc32)c(=O)[n-]c1=S ZINC000020410659 569364054 /nfs/dbraw/zinc/36/40/54/569364054.db2.gz IRCGXDPBYSDVOL-LJQANCHMSA-N -2 3 441.509 2.862 50 0 IFAAHL Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(NC(=O)NC[C@H]2CCCO2)cc1 ZINC000031668129 569456969 /nfs/dbraw/zinc/45/69/69/569456969.db2.gz GDNDSNUWXCPQDM-OAHLLOKOSA-N -2 3 449.485 2.500 50 0 IFAAHL O=C([O-])/C=C/C(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(c2ccccc2)CC1 ZINC000032094057 569459779 /nfs/dbraw/zinc/45/97/79/569459779.db2.gz NLRHFKKDRLTNPR-YVSHKSEASA-N -2 3 448.479 2.695 50 0 IFAAHL CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)CCC(=O)[O-])[C@@H](c2ccccc2F)C1 ZINC000008992974 569495440 /nfs/dbraw/zinc/49/54/40/569495440.db2.gz BWUGBWQTSDWEIT-GOSISDBHSA-N -2 3 433.461 2.740 50 0 IFAAHL COc1ccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)CCC(=O)[O-])cc1 ZINC000009060538 569499445 /nfs/dbraw/zinc/49/94/45/569499445.db2.gz UJURJIFMAHYYPL-IBGZPJMESA-N -2 3 445.497 2.609 50 0 IFAAHL CCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2c1=O ZINC000009680018 569559938 /nfs/dbraw/zinc/55/99/38/569559938.db2.gz LSHZGPJTDJFDGJ-UHFFFAOYSA-N -2 3 429.498 2.867 50 0 IFAAHL CCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2c1[O-] ZINC000009680018 569559939 /nfs/dbraw/zinc/55/99/39/569559939.db2.gz LSHZGPJTDJFDGJ-UHFFFAOYSA-N -2 3 429.498 2.867 50 0 IFAAHL COCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc(C(C)C)cc3)cc2c1=O ZINC000009680196 569560023 /nfs/dbraw/zinc/56/00/23/569560023.db2.gz BFKIALJYKZHEDH-UHFFFAOYSA-N -2 3 443.525 2.829 50 0 IFAAHL COCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc(C(C)C)cc3)cc2c1[O-] ZINC000009680196 569560024 /nfs/dbraw/zinc/56/00/24/569560024.db2.gz BFKIALJYKZHEDH-UHFFFAOYSA-N -2 3 443.525 2.829 50 0 IFAAHL CCN(CCN(C)C)c1ncc([N-]S(=O)(=O)c2cc(C)c(C)cc2C)cc1C(=O)[O-] ZINC000035397480 521046400 /nfs/dbraw/zinc/04/64/00/521046400.db2.gz ABMKFIYMUYHNQA-UHFFFAOYSA-N -2 3 434.562 2.894 50 0 IFAAHL Cc1ccc(S(=O)(=O)[N-]c2nn[n-]c2C(=O)Nc2ccc(Br)cc2)cc1 ZINC000004389273 556418532 /nfs/dbraw/zinc/41/85/32/556418532.db2.gz OHPSBVZWKNQWQR-UHFFFAOYSA-N -2 3 436.291 2.929 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccc(OC)cc3)c(=O)c1-2 ZINC000013465620 556507092 /nfs/dbraw/zinc/50/70/92/556507092.db2.gz ZMKUUKJPBNPUNJ-FUHWJXTLSA-N -2 3 427.844 2.646 50 0 IFAAHL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3C)cc2C(=O)[O-])CC1 ZINC000032961619 556572674 /nfs/dbraw/zinc/57/26/74/556572674.db2.gz QXXAQNDRYLOXQO-UHFFFAOYSA-N -2 3 447.513 2.773 50 0 IFAAHL COC(=O)c1[n-]n(-c2cccc3ccccc32)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000100937653 556612360 /nfs/dbraw/zinc/61/23/60/556612360.db2.gz MVWMIPNHUXMCRQ-FPOVZHCZSA-N -2 3 429.432 2.756 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000100563793 556620673 /nfs/dbraw/zinc/62/06/73/556620673.db2.gz AXBPVHAAXATKIW-FUHWJXTLSA-N -2 3 427.844 2.646 50 0 IFAAHL CSc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NC4CC4)c(=O)c3c2)c1 ZINC000004647394 556849343 /nfs/dbraw/zinc/84/93/43/556849343.db2.gz YDCJGXCPZPGLCU-UHFFFAOYSA-N -2 3 429.523 2.943 50 0 IFAAHL CSc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NC4CC4)c([O-])c3c2)c1 ZINC000004647394 556849345 /nfs/dbraw/zinc/84/93/45/556849345.db2.gz YDCJGXCPZPGLCU-UHFFFAOYSA-N -2 3 429.523 2.943 50 0 IFAAHL Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc(N3CCC(C(N)=O)CC3)c(C(=O)[O-])c2)c1 ZINC000033253531 556894010 /nfs/dbraw/zinc/89/40/10/556894010.db2.gz QVMKJKOVBUSKND-UHFFFAOYSA-N -2 3 431.514 2.504 50 0 IFAAHL COC(=O)c1[n-]n(-c2ccccc2C)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000085955676 557105204 /nfs/dbraw/zinc/10/52/04/557105204.db2.gz ZGYAVTLYBOAMLX-WBVHZDCISA-N -2 3 442.269 2.665 50 0 IFAAHL COC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100909467 557199620 /nfs/dbraw/zinc/19/96/20/557199620.db2.gz HZISYXJDJJDMSV-WBVHZDCISA-N -2 3 442.269 2.665 50 0 IFAAHL CCCCn1c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)[n-]c1=S ZINC000101456457 557287159 /nfs/dbraw/zinc/28/71/59/557287159.db2.gz YFHYCYCKYRNHEI-CQSZACIVSA-N -2 3 430.486 2.838 50 0 IFAAHL CCCCn1c([O-])c(C2=NN[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[n-]c1=S ZINC000101763480 557298006 /nfs/dbraw/zinc/29/80/06/557298006.db2.gz HJHXTJASIKEHJC-GFCCVEGCSA-N -2 3 434.518 2.876 50 0 IFAAHL COC(=O)c1[n-]n(-c2cccc3ccccc32)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000009075403 562966867 /nfs/dbraw/zinc/96/68/67/562966867.db2.gz MVWMIPNHUXMCRQ-CTNGQTDRSA-N -2 3 429.432 2.756 50 0 IFAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(CC)CC3)c(C(=O)[O-])c2)cc1 ZINC000064580593 568934500 /nfs/dbraw/zinc/93/45/00/568934500.db2.gz GPHQTVIOZGQAQJ-UHFFFAOYSA-N -2 3 433.530 2.726 50 0 IFAAHL O=C([N-]c1ccccc1F)c1nnc(C[N-]S(=O)(=O)c2ccc(F)cc2F)s1 ZINC000064991790 569084831 /nfs/dbraw/zinc/08/48/31/569084831.db2.gz OBHZNEPFNAYJPT-UHFFFAOYSA-N -2 3 428.417 2.686 50 0 IFAAHL O=C([N-]c1ccc(F)cc1F)c1nnc(C[N-]S(=O)(=O)c2ccc(F)cc2)s1 ZINC000064991800 569084879 /nfs/dbraw/zinc/08/48/79/569084879.db2.gz LVBQWZMHPBNXFT-UHFFFAOYSA-N -2 3 428.417 2.686 50 0 IFAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccncc3)CC2)c2ccc(Cl)cc21 ZINC000036357906 569084917 /nfs/dbraw/zinc/08/49/17/569084917.db2.gz FXQLTBCAVMHWKJ-OAQYLSRUSA-N -2 3 442.903 2.718 50 0 IFAAHL COc1ccccc1-n1c([O-])c([C@H]2NCCc3cc(OC)c(OC)cc32)c(=O)[n-]c1=S ZINC000020410660 569364005 /nfs/dbraw/zinc/36/40/05/569364005.db2.gz IRCGXDPBYSDVOL-IBGZPJMESA-N -2 3 441.509 2.862 50 0 IFAAHL CCCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000058009333 569444726 /nfs/dbraw/zinc/44/47/26/569444726.db2.gz QHLYZJVVDGUNBT-UHFFFAOYSA-N -2 3 439.484 2.996 50 0 IFAAHL O=C([O-])/C=C/C(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])N1CCN(c2ccccc2)CC1 ZINC000032094055 569459764 /nfs/dbraw/zinc/45/97/64/569459764.db2.gz NLRHFKKDRLTNPR-UPWIVDSGSA-N -2 3 448.479 2.695 50 0 IFAAHL O=C(Nc1ncccc1[O-])c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000022265130 527522164 /nfs/dbraw/zinc/52/21/64/527522164.db2.gz CKXGWVDUUWUNFP-UHFFFAOYSA-N -2 3 427.438 2.612 50 0 IFAAHL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1 ZINC000032961627 556573153 /nfs/dbraw/zinc/57/31/53/556573153.db2.gz DPHLWPWTPQOGNL-UHFFFAOYSA-N -2 3 447.513 2.773 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000100563787 556620699 /nfs/dbraw/zinc/62/06/99/556620699.db2.gz NEDALZTUYWOKAR-FUHWJXTLSA-N -2 3 427.844 2.646 50 0 IFAAHL Cc1ccccc1[C@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1C(=O)CCC(=O)[O-] ZINC000023115091 557064539 /nfs/dbraw/zinc/06/45/39/557064539.db2.gz MVTKDMIAKSAROU-LJQANCHMSA-N -2 3 429.498 2.909 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccc(OC)cc3)c(=O)c1-2 ZINC000100224939 557249201 /nfs/dbraw/zinc/24/92/01/557249201.db2.gz ZMKUUKJPBNPUNJ-AEFFLSMTSA-N -2 3 427.844 2.646 50 0 IFAAHL O=C([N-]c1ccc(F)cc1F)c1nnc(C[N-]S(=O)(=O)c2ccccc2F)s1 ZINC000064991832 569084343 /nfs/dbraw/zinc/08/43/43/569084343.db2.gz HVNXFTNVZVJKSY-UHFFFAOYSA-N -2 3 428.417 2.686 50 0 IFAAHL O=C([N-]c1ccccc1F)c1nnc(C[N-]S(=O)(=O)c2cc(F)ccc2F)s1 ZINC000064991786 569084660 /nfs/dbraw/zinc/08/46/60/569084660.db2.gz ZODVZLGTOAFADS-UHFFFAOYSA-N -2 3 428.417 2.686 50 0 IFAAHL O=C1[N-][C@@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1Cc1ccccc1 ZINC000002492465 569405409 /nfs/dbraw/zinc/40/54/09/569405409.db2.gz LLOBSIAHOOBTDM-INIZCTEOSA-N -2 3 447.822 2.629 50 0 IFAAHL CCN(CC)C(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2c1=O ZINC000009680031 569559943 /nfs/dbraw/zinc/55/99/43/569559943.db2.gz BGQPWGMBCVZLBQ-UHFFFAOYSA-N -2 3 429.498 2.820 50 0 IFAAHL CCN(CC)C(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(OC)c3)cc2c1[O-] ZINC000009680031 569559944 /nfs/dbraw/zinc/55/99/44/569559944.db2.gz BGQPWGMBCVZLBQ-UHFFFAOYSA-N -2 3 429.498 2.820 50 0 IFAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCCOC)c(=O)c3c2)cc1 ZINC000009680084 569560031 /nfs/dbraw/zinc/56/00/31/569560031.db2.gz HBRHCIMLRJMYSV-UHFFFAOYSA-N -2 3 443.525 2.658 50 0 IFAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCCOC)c([O-])c3c2)cc1 ZINC000009680084 569560032 /nfs/dbraw/zinc/56/00/32/569560032.db2.gz HBRHCIMLRJMYSV-UHFFFAOYSA-N -2 3 443.525 2.658 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000100563786 556620724 /nfs/dbraw/zinc/62/07/24/556620724.db2.gz NEDALZTUYWOKAR-AEFFLSMTSA-N -2 3 427.844 2.646 50 0 IFAAHL Cc1c([O-])ccc2c(C)c(CCC(=O)N[C@H](Cc3ccc(O)cc3)C(=O)[O-])c(=O)oc12 ZINC000011865401 556664683 /nfs/dbraw/zinc/66/46/83/556664683.db2.gz TYXJXETWIBYAQJ-GOSISDBHSA-N -2 3 425.437 2.566 50 0 IFAAHL COc1ccccc1-n1c([O-])c2n(-c3ccc(Br)cc3)[n-]c(C(C)=O)c-2c1=O ZINC000097020866 557015521 /nfs/dbraw/zinc/01/55/21/557015521.db2.gz SJBCFKTVGHHJJO-SJLPKXTDSA-N -2 3 442.269 2.781 50 0 IFAAHL COC(=O)c1[n-]n(-c2ccccc2C)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000085955673 557105177 /nfs/dbraw/zinc/10/51/77/557105177.db2.gz ZGYAVTLYBOAMLX-NVXWUHKLSA-N -2 3 442.269 2.665 50 0 IFAAHL COC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100909476 557199704 /nfs/dbraw/zinc/19/97/04/557199704.db2.gz HZISYXJDJJDMSV-RDJZCZTQSA-N -2 3 442.269 2.665 50 0 IFAAHL CCCCn1c([O-])c([C@@H]2c3cc(OC)c(OC)cc3CCN2C(C)=O)c(=O)[n-]c1=S ZINC000101037691 557215280 /nfs/dbraw/zinc/21/52/80/557215280.db2.gz MXGMGMZJZGJTNK-SFHVURJKSA-N -2 3 433.530 2.923 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2cccc(OC)c2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101091081 557244833 /nfs/dbraw/zinc/24/48/33/557244833.db2.gz XISGXSRXQRUGSZ-IEBWSBKVSA-N -2 3 441.871 2.954 50 0 IFAAHL COC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101172099 557260256 /nfs/dbraw/zinc/26/02/56/557260256.db2.gz SICSYKJAIHVUAS-WMZOPIPTSA-N -2 3 427.844 2.564 50 0 IFAAHL COc1cc2c(cc1OC)[C@H](C)N(C(=O)CSc1nc([O-])c(C(C)C)c(=O)[n-]1)CC2 ZINC000009033513 562966621 /nfs/dbraw/zinc/96/66/21/562966621.db2.gz LHSZFVYRERBVND-LBPRGKRZSA-N -2 3 433.530 2.854 50 0 IFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(C)CC3)c(C(=O)[O-])c2)cc1Cl ZINC000064580547 568934469 /nfs/dbraw/zinc/93/44/69/568934469.db2.gz PUOPKBNYIGFXMF-UHFFFAOYSA-N -2 3 439.921 2.599 50 0 IFAAHL CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2C(=O)[O-])CC1 ZINC000064580543 568934492 /nfs/dbraw/zinc/93/44/92/568934492.db2.gz YWWABHDMOJIYEC-UHFFFAOYSA-N -2 3 429.542 2.816 50 0 IFAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc21 ZINC000036367074 569087146 /nfs/dbraw/zinc/08/71/46/569087146.db2.gz ODEPLGWWNMKLLW-JOCHJYFZSA-N -2 3 425.460 2.809 50 0 IFAAHL Cc1cccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)CCC(=O)[O-])c1 ZINC000079112314 569326370 /nfs/dbraw/zinc/32/63/70/569326370.db2.gz OEQJPOXTVCBWHP-LJQANCHMSA-N -2 3 429.498 2.909 50 0 IFAAHL COc1cc2c(cc1OC)[C@@H](c1c(=O)[n-]c(=S)n(-c3ccc(F)cc3)c1[O-])NCC2 ZINC000020114019 569334777 /nfs/dbraw/zinc/33/47/77/569334777.db2.gz MDSNWTXZQLPKOY-SFHVURJKSA-N -2 3 429.473 2.992 50 0 IFAAHL CCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000058009412 569444826 /nfs/dbraw/zinc/44/48/26/569444826.db2.gz YSCUDZRLIMXUAU-UHFFFAOYSA-N -2 3 425.457 2.606 50 0 IFAAHL O=C([O-])/C=C/C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(c4ccccc4)CC3)c2c1 ZINC000032095585 569459820 /nfs/dbraw/zinc/45/98/20/569459820.db2.gz WWWNDCAVGYSTGI-YVSHKSEASA-N -2 3 448.479 2.695 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000008921263 569486795 /nfs/dbraw/zinc/48/67/95/569486795.db2.gz AUGSMCADSQQDSH-FUHWJXTLSA-N -2 3 427.844 2.646 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2cccc(OC)c2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000009191689 569510613 /nfs/dbraw/zinc/51/06/13/569510613.db2.gz XISGXSRXQRUGSZ-PKOBYXMFSA-N -2 3 441.871 2.954 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000009304093 569521095 /nfs/dbraw/zinc/52/10/95/569521095.db2.gz IBNDXLOODJGBRG-PKOBYXMFSA-N -2 3 441.871 2.954 50 0 IFAAHL CCO[N-]C(=O)[C@@H](CCSC)[N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl ZINC000022875138 520238335 /nfs/dbraw/zinc/23/83/35/520238335.db2.gz PTWXBBMCNGYILW-LLVKDONJSA-N -2 3 434.889 2.827 50 0 IFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1 ZINC000012521098 525084536 /nfs/dbraw/zinc/08/45/36/525084536.db2.gz AGFHLXIVAPOKSH-UHFFFAOYSA-N -2 3 448.526 2.704 50 0 IFAAHL O=C(CS(=O)(=O)[N-]c1ccc(Cl)cc1)CS(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000001024263 555604058 /nfs/dbraw/zinc/60/40/58/555604058.db2.gz NMZALVDDJRXUTL-UHFFFAOYSA-N -2 3 437.326 2.746 50 0 IFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000002398577 555775970 /nfs/dbraw/zinc/77/59/70/555775970.db2.gz OTLMGECVBMTHNI-UHFFFAOYSA-N -2 3 425.513 2.753 50 0 IFAAHL CCOC(=O)[C@@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)C1 ZINC000033007161 556655933 /nfs/dbraw/zinc/65/59/33/556655933.db2.gz FCVZVFFPBYHSLG-OAHLLOKOSA-N -2 3 432.498 2.965 50 0 IFAAHL CCn1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)cn1 ZINC000017100292 556665474 /nfs/dbraw/zinc/66/54/74/556665474.db2.gz FOEASYQCAZEKEK-UHFFFAOYSA-N -2 3 436.515 2.513 50 0 IFAAHL COc1ccc(CC(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1I ZINC000058369836 556783397 /nfs/dbraw/zinc/78/33/97/556783397.db2.gz WNJGZLLMPRFJPK-UHFFFAOYSA-N -2 3 447.250 2.728 50 0 IFAAHL COCCOc1ccc(S(=O)(=O)[N-]c2ccc(-n3ccc(C(=O)[O-])n3)cc2)cc1C ZINC000058441396 556789127 /nfs/dbraw/zinc/78/91/27/556789127.db2.gz BGFOFXOKCMCWIU-UHFFFAOYSA-N -2 3 431.470 2.705 50 0 IFAAHL COc1cc2c(cc1OC)[C@@H](c1c(=O)[n-]c(=S)n(Cc3ccccc3)c1[O-])NCC2 ZINC000020326859 557007931 /nfs/dbraw/zinc/00/79/31/557007931.db2.gz NXPCOYOAWLTYSO-IBGZPJMESA-N -2 3 425.510 2.912 50 0 IFAAHL COC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101155493 557257121 /nfs/dbraw/zinc/25/71/21/557257121.db2.gz ANGORLZBWOWZGT-WMZOPIPTSA-N -2 3 427.844 2.564 50 0 IFAAHL Cc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cc(=O)[n-]c(=O)[nH]3)ccc2Cl)c(C)c1 ZINC000009713981 562975836 /nfs/dbraw/zinc/97/58/36/562975836.db2.gz MXCBYCYDNWJSNT-UHFFFAOYSA-N -2 3 448.888 2.799 50 0 IFAAHL O=C([N-]c1ccc(F)cc1F)c1nnc(C[N-]S(=O)(=O)c2ccc(F)cc2F)s1 ZINC000064991840 569084359 /nfs/dbraw/zinc/08/43/59/569084359.db2.gz KSOFLXNZBQHJIL-UHFFFAOYSA-N -2 3 446.407 2.825 50 0 IFAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3cccnc3)CC2)c2ccc(Cl)cc21 ZINC000036359876 569086568 /nfs/dbraw/zinc/08/65/68/569086568.db2.gz DMHXEUKNRXJEDC-OAQYLSRUSA-N -2 3 442.903 2.718 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000008921271 569486813 /nfs/dbraw/zinc/48/68/13/569486813.db2.gz AUGSMCADSQQDSH-WMZOPIPTSA-N -2 3 427.844 2.646 50 0 IFAAHL CCN(CCN(C)C)c1ncc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000035397472 521046005 /nfs/dbraw/zinc/04/60/05/521046005.db2.gz MOHJSBODNSCOMV-UHFFFAOYSA-N -2 3 432.955 2.683 50 0 IFAAHL CCc1c([O-])nc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)[n-]c1=O ZINC000010059022 556323798 /nfs/dbraw/zinc/32/37/98/556323798.db2.gz CAKZZHRELUMNNZ-UHFFFAOYSA-N -2 3 435.556 2.913 50 0 IFAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2cccc(C(N)=O)c2)c1 ZINC000030564444 556498032 /nfs/dbraw/zinc/49/80/32/556498032.db2.gz VTEPSZSNORGBQT-UHFFFAOYSA-N -2 3 441.465 2.553 50 0 IFAAHL CCCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000032961766 556578178 /nfs/dbraw/zinc/57/81/78/556578178.db2.gz CAKVDHIOZYYFOI-UHFFFAOYSA-N -2 3 439.484 2.996 50 0 IFAAHL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(C(=O)[O-])c2)CC1 ZINC000033006943 556655693 /nfs/dbraw/zinc/65/56/93/556655693.db2.gz JSGZQXUFMRTNJN-UHFFFAOYSA-N -2 3 447.513 2.773 50 0 IFAAHL Cc1ccccc1[C@@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1C(=O)CCC(=O)[O-] ZINC000023115089 557064513 /nfs/dbraw/zinc/06/45/13/557064513.db2.gz MVTKDMIAKSAROU-IBGZPJMESA-N -2 3 429.498 2.909 50 0 IFAAHL COC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100909463 557199741 /nfs/dbraw/zinc/19/97/41/557199741.db2.gz HZISYXJDJJDMSV-NVXWUHKLSA-N -2 3 442.269 2.665 50 0 IFAAHL COC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101172107 557260244 /nfs/dbraw/zinc/26/02/44/557260244.db2.gz SICSYKJAIHVUAS-FUHWJXTLSA-N -2 3 427.844 2.564 50 0 IFAAHL COC(=O)c1[n-]n(-c2cccc3ccccc32)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000009075402 562966854 /nfs/dbraw/zinc/96/68/54/562966854.db2.gz MVWMIPNHUXMCRQ-PZJWPPBQSA-N -2 3 429.432 2.756 50 0 IFAAHL COc1c2c(cc3c1[C@@H](c1c(=O)[n-]c(=S)n(-c4ccccc4)c1[O-])N(C)CC3)OCO2 ZINC000001322285 568780089 /nfs/dbraw/zinc/78/00/89/568780089.db2.gz XPLWETOKXLDOMT-KRWDZBQOSA-N -2 3 439.493 2.541 50 0 IFAAHL COc1cc(Br)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2F)cc1C(=O)[O-] ZINC000083915574 568785496 /nfs/dbraw/zinc/78/54/96/568785496.db2.gz KOAYWFDWDSCXEU-UHFFFAOYSA-N -3 3 448.222 2.794 50 0 IFAAHL COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(Cc3ccccc3)CC1)cn2CC(=O)[O-] ZINC000036359346 569085631 /nfs/dbraw/zinc/08/56/31/569085631.db2.gz HGLBIXLLACTKGP-QHCPKHFHSA-N -2 3 437.496 2.678 50 0 IFAAHL O=C([O-])CCn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccncc3)CC2)c2ccc(F)cc21 ZINC000036365264 569086815 /nfs/dbraw/zinc/08/68/15/569086815.db2.gz GVXBVCLUIATPPJ-JOCHJYFZSA-N -2 3 440.475 2.594 50 0 IFAAHL COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(=O)[n-]c(=S)n(-c2ccccc2OC)c1[O-] ZINC000002144842 569186848 /nfs/dbraw/zinc/18/68/48/569186848.db2.gz UJSCLCJAACODOQ-MRXNPFEDSA-N -2 3 442.449 2.886 50 0 IFAAHL COc1ccccc1-n1c([O-])c2n(-c3ccc(Br)cc3)[n-]c(C(C)=O)c-2c1=O ZINC000097020872 569402803 /nfs/dbraw/zinc/40/28/03/569402803.db2.gz SJBCFKTVGHHJJO-WMZOPIPTSA-N -2 3 442.269 2.781 50 0 IFAAHL O=C1[N-][C@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1Cc1ccccc1 ZINC000002492463 569405499 /nfs/dbraw/zinc/40/54/99/569405499.db2.gz LLOBSIAHOOBTDM-MRXNPFEDSA-N -2 3 447.822 2.629 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000009304095 569521132 /nfs/dbraw/zinc/52/11/32/569521132.db2.gz IBNDXLOODJGBRG-MJGOQNOKSA-N -2 3 441.871 2.954 50 0 IFAAHL COc1ccc([N-]S(=O)(=O)c2ccc(C)cc2Br)cc1[N-]S(C)(=O)=O ZINC000012525986 524692492 /nfs/dbraw/zinc/69/24/92/524692492.db2.gz YEJDNHSLXIMXAM-UHFFFAOYSA-N -2 3 449.348 2.938 50 0 IFAAHL COc1ccc(S(=O)(=O)[N-]c2cccc(-c3nc(C)cc(=O)[n-]3)c2)cc1NC(C)=O ZINC000032933528 556677624 /nfs/dbraw/zinc/67/76/24/556677624.db2.gz MTODUBSGESPURJ-UHFFFAOYSA-N -2 3 428.470 2.513 50 0 IFAAHL COc1ccccc1-n1c([O-])c2n(-c3ccc(Br)cc3)[n-]c(C(C)=O)c-2c1=O ZINC000097020869 557015481 /nfs/dbraw/zinc/01/54/81/557015481.db2.gz SJBCFKTVGHHJJO-AEFFLSMTSA-N -2 3 442.269 2.781 50 0 IFAAHL COC(=O)c1[n-]n(-c2cccc(C)c2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100935187 557202649 /nfs/dbraw/zinc/20/26/49/557202649.db2.gz OJSVDQXXYFVJIC-WBVHZDCISA-N -2 3 442.269 2.665 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000100941877 557203105 /nfs/dbraw/zinc/20/31/05/557203105.db2.gz AUGSMCADSQQDSH-AEFFLSMTSA-N -2 3 427.844 2.646 50 0 IFAAHL COC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101155499 557257194 /nfs/dbraw/zinc/25/71/94/557257194.db2.gz ANGORLZBWOWZGT-FUHWJXTLSA-N -2 3 427.844 2.564 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccccc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100914961 557278380 /nfs/dbraw/zinc/27/83/80/557278380.db2.gz YSXRGUIBWUOMJG-WBVHZDCISA-N -2 3 442.269 2.746 50 0 IFAAHL CCC(=O)N1N=C(c2c(=O)[n-]c(=S)n(C)c2[O-])C[C@@H]1c1ccc(Br)cc1 ZINC000101495220 557289233 /nfs/dbraw/zinc/28/92/33/557289233.db2.gz OIQCLPTXQUBZMU-GFCCVEGCSA-N -2 3 437.319 2.999 50 0 IFAAHL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1I ZINC000013358556 557308903 /nfs/dbraw/zinc/30/89/03/557308903.db2.gz XSMVVWDVZVSSHD-UHFFFAOYSA-N -2 3 433.223 2.799 50 0 IFAAHL CCOc1ccc(Br)cc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(=O)[O-] ZINC000003319738 568746043 /nfs/dbraw/zinc/74/60/43/568746043.db2.gz LTBKELCUUAXRIA-CQSZACIVSA-N -2 3 428.304 2.822 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000008816848 569476890 /nfs/dbraw/zinc/47/68/90/569476890.db2.gz AXBPVHAAXATKIW-WMZOPIPTSA-N -2 3 427.844 2.646 50 0 IFAAHL Cc1c(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000013624230 556536508 /nfs/dbraw/zinc/53/65/08/556536508.db2.gz HMEUTNBLZZVDNR-VMPITWQZSA-N -2 3 434.492 2.913 50 0 IFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc1Cl ZINC000032962222 556580655 /nfs/dbraw/zinc/58/06/55/556580655.db2.gz FIYWCWWHWGIZKM-UHFFFAOYSA-N -2 3 426.878 2.684 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000100563784 556620764 /nfs/dbraw/zinc/62/07/64/556620764.db2.gz NEDALZTUYWOKAR-SJLPKXTDSA-N -2 3 427.844 2.646 50 0 IFAAHL COc1cc2c(cc1OC)[C@H](c1c(=O)[n-]c(=S)n(-c3ccccc3F)c1[O-])NCC2 ZINC000020332817 557008425 /nfs/dbraw/zinc/00/84/25/557008425.db2.gz VWURNQPHZCRVAB-GOSISDBHSA-N -2 3 429.473 2.992 50 0 IFAAHL O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(OC4CCCC4)cc3)cc21 ZINC000023144876 557068161 /nfs/dbraw/zinc/06/81/61/557068161.db2.gz CXDVRCTWFCNLQF-UHFFFAOYSA-N -2 3 446.481 2.619 50 0 IFAAHL COC(=O)c1[n-]n(-c2ccccc2C)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000085955677 557105101 /nfs/dbraw/zinc/10/51/01/557105101.db2.gz ZGYAVTLYBOAMLX-DOTOQJQBSA-N -2 3 442.269 2.665 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000100941872 557203070 /nfs/dbraw/zinc/20/30/70/557203070.db2.gz AUGSMCADSQQDSH-SJLPKXTDSA-N -2 3 427.844 2.646 50 0 IFAAHL CCCCn1c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc4c(c3)OCO4)C2)c(=O)[n-]c1=S ZINC000101456453 557287083 /nfs/dbraw/zinc/28/70/83/557287083.db2.gz YFHYCYCKYRNHEI-AWEZNQCLSA-N -2 3 430.486 2.838 50 0 IFAAHL CCS(=O)(=O)[N-]c1ccc(-c2ccc([N-]S(=O)(=O)CC)c(OC)c2)cc1OC ZINC000001116315 562920511 /nfs/dbraw/zinc/92/05/11/562920511.db2.gz WCNQIIHWNXOJQB-UHFFFAOYSA-N -2 3 428.532 2.894 50 0 IFAAHL CCCCn1c([O-])c(C2=NN[C@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[n-]c1=S ZINC000015834762 568842916 /nfs/dbraw/zinc/84/29/16/568842916.db2.gz WIQJYYPVYSBHDB-LBPRGKRZSA-N -2 3 434.518 2.876 50 0 IFAAHL O=C([N-]c1ccc(F)cc1F)c1nnc(C[N-]S(=O)(=O)c2cccc(F)c2)s1 ZINC000064991830 569084349 /nfs/dbraw/zinc/08/43/49/569084349.db2.gz XACMUXJUUJXBAJ-UHFFFAOYSA-N -2 3 428.417 2.686 50 0 IFAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C(C)=O)cc3)cc2C(=O)[O-])CC1 ZINC000058009170 569444762 /nfs/dbraw/zinc/44/47/62/569444762.db2.gz JRCCUSYDJAVNLF-UHFFFAOYSA-N -2 3 431.514 2.530 50 0 IFAAHL COC(=O)COc1c(Cl)cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1OC ZINC000009096114 556247039 /nfs/dbraw/zinc/24/70/39/556247039.db2.gz IUKVXOJSVKRJDB-UHFFFAOYSA-N -2 3 436.852 2.555 50 0 IFAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=S)NC[C@H]2CCCO2)c1 ZINC000013683214 556274512 /nfs/dbraw/zinc/27/45/12/556274512.db2.gz GHTLPBSJOGABNP-CYBMUJFWSA-N -2 3 437.543 2.667 50 0 IFAAHL CC(=O)Nc1cc(C)nn1-c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)cc1 ZINC000032833618 556417891 /nfs/dbraw/zinc/41/78/91/556417891.db2.gz VEZVFGZAMANDEO-UHFFFAOYSA-N -2 3 428.470 2.947 50 0 IFAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2)ccc1N1CCN(c2ccccn2)CC1 ZINC000033253021 556893409 /nfs/dbraw/zinc/89/34/09/556893409.db2.gz YPNJHRJZMUKQAI-UHFFFAOYSA-N -2 3 438.509 2.907 50 0 IFAAHL CCOC(=O)[C@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])C1 ZINC000033253381 556893773 /nfs/dbraw/zinc/89/37/73/556893773.db2.gz GKHUUJHHJLUNME-HNNXBMFYSA-N -2 3 432.498 2.965 50 0 IFAAHL COC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000017993043 557136902 /nfs/dbraw/zinc/13/69/02/557136902.db2.gz ANGORLZBWOWZGT-SJLPKXTDSA-N -2 3 427.844 2.564 50 0 IFAAHL COC(=O)c1[n-]n(-c2cccc(C)c2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100935189 557202732 /nfs/dbraw/zinc/20/27/32/557202732.db2.gz OJSVDQXXYFVJIC-RDJZCZTQSA-N -2 3 442.269 2.665 50 0 IFAAHL COC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101172104 557260226 /nfs/dbraw/zinc/26/02/26/557260226.db2.gz SICSYKJAIHVUAS-AEFFLSMTSA-N -2 3 427.844 2.564 50 0 IFAAHL CCCCn1c([O-])c(C2=NN[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[n-]c1=S ZINC000101763478 557297963 /nfs/dbraw/zinc/29/79/63/557297963.db2.gz HJHXTJASIKEHJC-LBPRGKRZSA-N -2 3 434.518 2.876 50 0 IFAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCCC4)c(=O)c3c2)cc1 ZINC000008595164 562953231 /nfs/dbraw/zinc/95/32/31/562953231.db2.gz QGJALQRIWOJUGP-UHFFFAOYSA-N -2 3 441.509 2.964 50 0 IFAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N4CCCC4)c([O-])c3c2)cc1 ZINC000008595164 562953232 /nfs/dbraw/zinc/95/32/32/562953232.db2.gz QGJALQRIWOJUGP-UHFFFAOYSA-N -2 3 441.509 2.964 50 0 IFAAHL COc1c2c(cc3c1[C@H](c1c(=O)[n-]c(=S)n(-c4ccccc4)c1[O-])N(C)CC3)OCO2 ZINC000001322287 568780035 /nfs/dbraw/zinc/78/00/35/568780035.db2.gz XPLWETOKXLDOMT-QGZVFWFLSA-N -2 3 439.493 2.541 50 0 IFAAHL COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(Cc3ccccc3)CC1)cn2CC(=O)[O-] ZINC000036359347 569085689 /nfs/dbraw/zinc/08/56/89/569085689.db2.gz HGLBIXLLACTKGP-HSZRJFAPSA-N -2 3 437.496 2.678 50 0 IFAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccccn3)CC2)c2ccc(Cl)cc21 ZINC000036359669 569086422 /nfs/dbraw/zinc/08/64/22/569086422.db2.gz PEGGANTZDLMCCM-NRFANRHFSA-N -2 3 442.903 2.718 50 0 IFAAHL O=C([O-])CCn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccncc3)CC2)c2ccc(F)cc21 ZINC000036365262 569086844 /nfs/dbraw/zinc/08/68/44/569086844.db2.gz GVXBVCLUIATPPJ-QFIPXVFZSA-N -2 3 440.475 2.594 50 0 IFAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(c3ccc(F)cc3)CC2)c2ccc(F)cc21 ZINC000036367058 569087083 /nfs/dbraw/zinc/08/70/83/569087083.db2.gz ZELPDPXVKQGBBM-NRFANRHFSA-N -2 3 429.423 2.952 50 0 IFAAHL CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)CCC(=O)[O-])[C@H](c2cccc(F)c2)C1 ZINC000170618434 569147006 /nfs/dbraw/zinc/14/70/06/569147006.db2.gz BUKGGYKFJXZFBF-SFHVURJKSA-N -2 3 433.461 2.740 50 0 IFAAHL CCCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000058009281 569444708 /nfs/dbraw/zinc/44/47/08/569444708.db2.gz CQHCPSWNPRKYIH-UHFFFAOYSA-N -2 3 433.530 2.726 50 0 IFAAHL COc1ccccc1-n1c([O-])c2n(-c3ccc(Br)cc3)[n-]c(C(C)=O)c-2c1=O ZINC000008424503 569464140 /nfs/dbraw/zinc/46/41/40/569464140.db2.gz SJBCFKTVGHHJJO-FUHWJXTLSA-N -2 3 442.269 2.781 50 0 IFAAHL Cc1ccc([O-])c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)c1 ZINC000040152681 569493470 /nfs/dbraw/zinc/49/34/70/569493470.db2.gz CLEXJQNDKARAAC-UHFFFAOYSA-N -3 3 448.526 2.709 50 0 IFAAHL COC(=O)c1[n-]n(-c2cccc(C)c2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000009075285 569500178 /nfs/dbraw/zinc/50/01/78/569500178.db2.gz OJSVDQXXYFVJIC-DOTOQJQBSA-N -2 3 442.269 2.665 50 0 IFAAHL COc1cc2c(cc1OC)[C@@H](c1c(=O)[n-]c(=S)n(-c3ccccc3F)c1[O-])NCC2 ZINC000017194610 523037768 /nfs/dbraw/zinc/03/77/68/523037768.db2.gz VWURNQPHZCRVAB-SFHVURJKSA-N -2 3 429.473 2.992 50 0 IFAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=S)NC[C@@H]2CCCO2)c1 ZINC000013683209 556274585 /nfs/dbraw/zinc/27/45/85/556274585.db2.gz GHTLPBSJOGABNP-ZDUSSCGKSA-N -2 3 437.543 2.667 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000100563790 556620751 /nfs/dbraw/zinc/62/07/51/556620751.db2.gz AXBPVHAAXATKIW-AEFFLSMTSA-N -2 3 427.844 2.646 50 0 IFAAHL CCN(CCN(C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(F)ccc1F ZINC000033253993 556894327 /nfs/dbraw/zinc/89/43/27/556894327.db2.gz QVFJBDQBJBJINS-UHFFFAOYSA-N -2 3 427.473 2.852 50 0 IFAAHL COC(=O)c1[n-]n(-c2cccc3ccccc32)c2c([O-])n(-c3ccccc3OC)c(=O)c1-2 ZINC000100937658 557202770 /nfs/dbraw/zinc/20/27/70/557202770.db2.gz MVWMIPNHUXMCRQ-TZIWHRDSSA-N -2 3 429.432 2.756 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2cccc(OC)c2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101091084 557244877 /nfs/dbraw/zinc/24/48/77/557244877.db2.gz XISGXSRXQRUGSZ-HKUYNNGSSA-N -2 3 441.871 2.954 50 0 IFAAHL COc1cccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)CCC(=O)[O-])c1 ZINC000079112466 569326362 /nfs/dbraw/zinc/32/63/62/569326362.db2.gz QAZRUFLBXRPDMT-LJQANCHMSA-N -2 3 445.497 2.609 50 0 IFAAHL Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(NC(=O)NC[C@@H]2CCCO2)cc1 ZINC000031668128 569456965 /nfs/dbraw/zinc/45/69/65/569456965.db2.gz GDNDSNUWXCPQDM-HNNXBMFYSA-N -2 3 449.485 2.500 50 0 IFAAHL COCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2c1=O ZINC000009833900 569570477 /nfs/dbraw/zinc/57/04/77/569570477.db2.gz UZPMZVKTIOXZGS-UHFFFAOYSA-N -2 3 449.916 2.667 50 0 IFAAHL COCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2c1[O-] ZINC000009833900 569570478 /nfs/dbraw/zinc/57/04/78/569570478.db2.gz UZPMZVKTIOXZGS-UHFFFAOYSA-N -2 3 449.916 2.667 50 0 IFAAHL CCO[N-]C(=O)[C@H](CCSC)[N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl ZINC000022875143 520240586 /nfs/dbraw/zinc/24/05/86/520240586.db2.gz PTWXBBMCNGYILW-NSHDSACASA-N -2 3 434.889 2.827 50 0 IFAAHL C[C@@H](C[N-]S(=O)(=O)c1ccc(Cl)s1)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000002735471 556135407 /nfs/dbraw/zinc/13/54/07/556135407.db2.gz GYNBNKKPOMXNPB-ZETCQYMHSA-N -2 3 435.401 2.762 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccccc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000009075469 556245131 /nfs/dbraw/zinc/24/51/31/556245131.db2.gz YSXRGUIBWUOMJG-RDJZCZTQSA-N -2 3 442.269 2.746 50 0 IFAAHL Cc1cccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(C)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000032985274 556607205 /nfs/dbraw/zinc/60/72/05/556607205.db2.gz INFMCEVSCDMOBQ-UHFFFAOYSA-N -2 3 440.525 2.794 50 0 IFAAHL CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2cc3ccccc3cc2C(=O)[O-])c(F)c1 ZINC000058173793 556768933 /nfs/dbraw/zinc/76/89/33/556768933.db2.gz QSDDHGNDWMCIIY-UHFFFAOYSA-N -3 3 438.458 2.849 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccc(OC)cc3)c(=O)c1-2 ZINC000100224936 557249230 /nfs/dbraw/zinc/24/92/30/557249230.db2.gz ZMKUUKJPBNPUNJ-SJLPKXTDSA-N -2 3 427.844 2.646 50 0 IFAAHL CCCCn1c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc(OC)c(O)c3)C2)c(=O)[n-]c1=S ZINC000101455673 557285921 /nfs/dbraw/zinc/28/59/21/557285921.db2.gz YAXNBLLNCVYINZ-AWEZNQCLSA-N -2 3 432.502 2.823 50 0 IFAAHL CCCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])CC1 ZINC000064580570 568934517 /nfs/dbraw/zinc/93/45/17/568934517.db2.gz ZRDCKZQGHPZMEH-UHFFFAOYSA-N -2 3 439.484 2.996 50 0 IFAAHL CCN1CCN([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1 ZINC000036359659 569086443 /nfs/dbraw/zinc/08/64/43/569086443.db2.gz NGCOBOFRPZHLCG-GOSISDBHSA-N -2 3 438.322 2.642 50 0 IFAAHL Cc1c([O-])ccc2c(C)c(CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)[O-])c(=O)oc12 ZINC000002098577 569179455 /nfs/dbraw/zinc/17/94/55/569179455.db2.gz TYXJXETWIBYAQJ-SFHVURJKSA-N -2 3 425.437 2.566 50 0 IFAAHL CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(CC)CC2)cc1 ZINC000058009411 569444799 /nfs/dbraw/zinc/44/47/99/569444799.db2.gz AIZXCUHMVQEEKV-UHFFFAOYSA-N -2 3 433.530 2.726 50 0 IFAAHL COc1ccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)CCC(=O)[O-])cc1 ZINC000009060539 569499469 /nfs/dbraw/zinc/49/94/69/569499469.db2.gz UJURJIFMAHYYPL-LJQANCHMSA-N -2 3 445.497 2.609 50 0 IFAAHL COc1ccc(OC)c(-n2c([O-])c([C@@H]3OCc4cnc(C)c(O)c43)c(=O)[n-]c2=S)c1 ZINC000009159963 569508684 /nfs/dbraw/zinc/50/86/84/569508684.db2.gz JJQYWEPNOFPRIG-QGZVFWFLSA-N -2 3 429.454 2.647 50 0 IFAAHL COc1ccc(OC)c(-n2c([O-])c([C@@H]3OCc4cnc(C)c([O-])c43)c(=O)[n-]c2=S)c1 ZINC000009159963 569508685 /nfs/dbraw/zinc/50/86/85/569508685.db2.gz JJQYWEPNOFPRIG-QGZVFWFLSA-N -3 3 429.454 2.647 50 0 IFAAHL O=C([O-])c1cc(N2CCOCC2)ccc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000013317461 132346316 /nfs/dbraw/zinc/34/63/16/132346316.db2.gz WVDMGBFZGYPKAI-UHFFFAOYSA-N -2 3 441.303 2.785 50 0 IFAAHL COc1ccc(C[N-]C(=O)C(F)(F)C(F)(F)C(=O)[N-]Cc2ccc(OC)cc2)cc1 ZINC000002748093 555809733 /nfs/dbraw/zinc/80/97/33/555809733.db2.gz DSCHRXIEKZSBOS-UHFFFAOYSA-N -2 3 428.382 2.907 50 0 IFAAHL Nc1[nH]c(=S)[n-]c(=O)c1C(c1ccc(Cl)cc1Cl)c1c(N)[nH]c(=S)[n-]c1=O ZINC000008636848 556194772 /nfs/dbraw/zinc/19/47/72/556194772.db2.gz MCSLPMRRCQXIOV-UHFFFAOYSA-N -2 3 443.341 2.830 50 0 IFAAHL COc1ccc(OC)c(-n2c([O-])c([C@H]3OCc4cnc(C)c(O)c43)c(=O)[n-]c2=S)c1 ZINC000013777508 556307845 /nfs/dbraw/zinc/30/78/45/556307845.db2.gz JJQYWEPNOFPRIG-KRWDZBQOSA-N -2 3 429.454 2.647 50 0 IFAAHL COc1ccc(OC)c(-n2c([O-])c([C@H]3OCc4cnc(C)c([O-])c43)c(=O)[n-]c2=S)c1 ZINC000013777508 556307849 /nfs/dbraw/zinc/30/78/49/556307849.db2.gz JJQYWEPNOFPRIG-KRWDZBQOSA-N -3 3 429.454 2.647 50 0 IFAAHL O=C([O-])c1ccc(CNC(=O)CCCCC[N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000012941179 556416827 /nfs/dbraw/zinc/41/68/27/556416827.db2.gz DELSIYKUKBXNRF-UHFFFAOYSA-N -2 3 440.468 2.818 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccccc2OC)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101165378 557257757 /nfs/dbraw/zinc/25/77/57/557257757.db2.gz OCTOPBDGAYMASL-MJGOQNOKSA-N -2 3 441.871 2.954 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101125888 557261449 /nfs/dbraw/zinc/26/14/49/557261449.db2.gz IBNDXLOODJGBRG-HKUYNNGSSA-N -2 3 441.871 2.954 50 0 IFAAHL COc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCCC4)c(=O)c3c2)c1 ZINC000008595087 562953203 /nfs/dbraw/zinc/95/32/03/562953203.db2.gz XXNPPDIRWYOGMU-UHFFFAOYSA-N -2 3 427.482 2.574 50 0 IFAAHL COc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N4CCCC4)c([O-])c3c2)c1 ZINC000008595087 562953204 /nfs/dbraw/zinc/95/32/04/562953204.db2.gz XXNPPDIRWYOGMU-UHFFFAOYSA-N -2 3 427.482 2.574 50 0 IFAAHL O=C([N-]c1ccc(F)cc1F)c1nnc(C[N-]S(=O)(=O)c2cc(F)ccc2F)s1 ZINC000064991836 569084356 /nfs/dbraw/zinc/08/43/56/569084356.db2.gz YJHCSGWHARWGPC-UHFFFAOYSA-N -2 3 446.407 2.825 50 0 IFAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccncc3)CC2)c2ccc(Cl)cc21 ZINC000036357905 569084913 /nfs/dbraw/zinc/08/49/13/569084913.db2.gz FXQLTBCAVMHWKJ-NRFANRHFSA-N -2 3 442.903 2.718 50 0 IFAAHL COc1cccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)CCC(=O)[O-])c1 ZINC000079112464 569326253 /nfs/dbraw/zinc/32/62/53/569326253.db2.gz QAZRUFLBXRPDMT-IBGZPJMESA-N -2 3 445.497 2.609 50 0 IFAAHL COc1cc2c(cc1OC)[C@H](c1c(=O)[n-]c(=S)n(-c3ccc(F)cc3)c1[O-])NCC2 ZINC000020114016 569334855 /nfs/dbraw/zinc/33/48/55/569334855.db2.gz MDSNWTXZQLPKOY-GOSISDBHSA-N -2 3 429.473 2.992 50 0 IFAAHL CCOC(=O)c1ccc2nc(NC(=O)CSc3nc([O-])c(CC)c(=O)[n-]3)sc2c1 ZINC000009191413 569510657 /nfs/dbraw/zinc/51/06/57/569510657.db2.gz RAMAXAQBCFTNPD-UHFFFAOYSA-N -2 3 434.499 2.555 50 0 IFAAHL CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(I)c1[O-] ZINC000009763411 569566639 /nfs/dbraw/zinc/56/66/39/569566639.db2.gz CCISJQVCKYQUGV-BJMVGYQFSA-N -2 3 449.222 2.516 50 0 IFAAHL O=C([O-])c1ccc(Br)c(S(=O)(=O)[N-]N=c2ccc(C(F)(F)F)c[nH]2)c1 ZINC000012516730 526361088 /nfs/dbraw/zinc/36/10/88/526361088.db2.gz BWZYQIQRDJKBSH-UHFFFAOYSA-N -2 3 440.197 2.867 50 0 IFAAHL COC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000013786981 556309539 /nfs/dbraw/zinc/30/95/39/556309539.db2.gz SICSYKJAIHVUAS-SJLPKXTDSA-N -2 3 427.844 2.564 50 0 IFAAHL Cc1ccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)CCC(=O)[O-])cc1 ZINC000023115098 557005651 /nfs/dbraw/zinc/00/56/51/557005651.db2.gz ZHAVRIROEMXBRF-IBGZPJMESA-N -2 3 429.498 2.909 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c([O-])n(-c3ccc(OC)cc3)c(=O)c1-2 ZINC000100224941 557249267 /nfs/dbraw/zinc/24/92/67/557249267.db2.gz ZMKUUKJPBNPUNJ-WMZOPIPTSA-N -2 3 427.844 2.646 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2ccccc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100914954 557278402 /nfs/dbraw/zinc/27/84/02/557278402.db2.gz YSXRGUIBWUOMJG-NVXWUHKLSA-N -2 3 442.269 2.746 50 0 IFAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc21 ZINC000036367072 569087162 /nfs/dbraw/zinc/08/71/62/569087162.db2.gz ODEPLGWWNMKLLW-QFIPXVFZSA-N -2 3 425.460 2.809 50 0 IFAAHL CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)CCC(=O)[O-])[C@@H](c2cccc(F)c2)C1 ZINC000170618435 569147051 /nfs/dbraw/zinc/14/70/51/569147051.db2.gz BUKGGYKFJXZFBF-GOSISDBHSA-N -2 3 433.461 2.740 50 0 IFAAHL CCOC(=O)c1[n-]n(-c2cccc(OC)c2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000009191691 569510629 /nfs/dbraw/zinc/51/06/29/569510629.db2.gz XISGXSRXQRUGSZ-MJGOQNOKSA-N -2 3 441.871 2.954 50 0 IFAAHL O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)cc2o1 ZINC000009467874 569538506 /nfs/dbraw/zinc/53/85/06/569538506.db2.gz IOFJBYFCNBHFPH-UHFFFAOYSA-N -2 3 445.478 2.723 50 0 IFAAHL