smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1c(NC(=O)c2cccc(O)c2[O-])nc2n1CCOC2 ZINC001594820884 953899219 /nfs/dbraw/zinc/89/92/19/953899219.db2.gz WFUYNEMZHGNKTQ-UHFFFAOYSA-N -2 3 319.273 0.775 20 10 DCCDHL O=C([O-])[C@H]1CS(=O)(=O)CCN1Cc1cc(F)ccc1[O-] ZINC001594960710 955013710 /nfs/dbraw/zinc/01/37/10/955013710.db2.gz CTUAMSYBTHOPJB-SNVBAGLBSA-N -2 3 303.311 0.215 20 10 DCCDHL COC[C@@]1(C(=O)[O-])CN(C(=O)c2cccc(O)c2[O-])CCO1 ZINC001593979673 956704448 /nfs/dbraw/zinc/70/44/48/956704448.db2.gz FNZFGLCNNIFNPS-CQSZACIVSA-N -2 3 311.290 0.040 20 10 DCCDHL CC(=O)NCCN(C(=O)c1cccc(O)c1[O-])[C@@H](C)C(=O)[O-] ZINC001588508546 958752356 /nfs/dbraw/zinc/75/23/56/958752356.db2.gz PFHFNWFVBNPPOE-QMMMGPOBSA-N -2 3 310.306 0.149 20 10 DCCDHL COC(=O)[C@H]1CCN(C(=O)c2cccc(O)c2[O-])[C@H](C(=O)[O-])C1 ZINC001606408364 1170187735 /nfs/dbraw/zinc/18/77/35/1170187735.db2.gz VVHCRLQIOFSOLQ-WPRPVWTQSA-N -2 3 323.301 0.576 20 10 DCCDHL O=C([O-])CN1CCCC[C@@H](NC(=O)c2cccc(O)c2[O-])C1=O ZINC001606256493 973596667 /nfs/dbraw/zinc/59/66/67/973596667.db2.gz ZMQZPKUZNIDECU-SNVBAGLBSA-N -2 3 322.317 0.293 20 10 DCCDHL COC(=O)[C@@H]1CCN(C(=O)c2cccc(O)c2[O-])[C@H](C(=O)[O-])C1 ZINC001606408362 1170188273 /nfs/dbraw/zinc/18/82/73/1170188273.db2.gz VVHCRLQIOFSOLQ-SCZZXKLOSA-N -2 3 323.301 0.576 20 10 DCCDHL O=C([O-])C1=NO[C@@]2(CCN(C(=O)c3cccc(O)c3[O-])C2)C1 ZINC001608591234 1170709758 /nfs/dbraw/zinc/70/97/58/1170709758.db2.gz WVGMJAVSSBFYMP-AWEZNQCLSA-N -2 3 306.274 0.543 20 10 DCCDHL O=C([O-])[C@H](CCC1OCCO1)NC(=O)c1cccc(O)c1[O-] ZINC001601413021 1168737717 /nfs/dbraw/zinc/73/77/17/1168737717.db2.gz JSQBEHLQIRNBMC-VIFPVBQESA-N -2 3 311.290 0.434 20 10 DCCDHL C[C@H](C(=O)[O-])N(C)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000817757178 597469340 /nfs/dbraw/zinc/46/93/40/597469340.db2.gz NLUZDZACWHYQTA-SSDOTTSWSA-N -2 3 316.335 0.309 20 10 DCCDHL Cn1nnc(CN(CC(=O)[O-])Cc2cc(Cl)ccc2[O-])n1 ZINC001610617031 1171269734 /nfs/dbraw/zinc/26/97/34/1171269734.db2.gz FRTBIBQYZCMBAJ-UHFFFAOYSA-N -2 3 311.729 0.656 20 10 DCCDHL O=C([O-])c1cn(C2CN(C(=O)c3cccc(O)c3[O-])C2)nn1 ZINC000318746869 970467814 /nfs/dbraw/zinc/46/78/14/970467814.db2.gz JANGAOCNCQRAHB-UHFFFAOYSA-N -2 3 304.262 0.085 20 10 DCCDHL COC(=O)[C@H]1CCN(C(=O)c2cccc(O)c2[O-])[C@@H](C(=O)[O-])C1 ZINC001606408363 1170187975 /nfs/dbraw/zinc/18/79/75/1170187975.db2.gz VVHCRLQIOFSOLQ-WCBMZHEXSA-N -2 3 323.301 0.576 20 10 DCCDHL CC(C)(NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)[O-] ZINC000833461065 604705285 /nfs/dbraw/zinc/70/52/85/604705285.db2.gz MHEKCKAYJRRKIZ-UHFFFAOYSA-N -2 3 316.335 0.357 20 10 DCCDHL CC[S@@](C)(=O)=NS(=O)(=O)[N-]Cc1c([O-])cccc1F ZINC000921451238 665305278 /nfs/dbraw/zinc/30/52/78/665305278.db2.gz MMXALCPEVVQCBE-GOSISDBHSA-N -2 3 310.372 0.983 20 10 DCCDHL O=C(NCCCc1c[n-][nH]c1=O)c1cc(O)c([O-])c(Cl)c1 ZINC001193626615 773090644 /nfs/dbraw/zinc/09/06/44/773090644.db2.gz YDKIEHKFSCAPOP-SSDOTTSWSA-N -2 3 311.725 0.993 20 10 DCCDHL N=CNC(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185552184 771927473 /nfs/dbraw/zinc/92/74/73/771927473.db2.gz CYPVTXOMGPMKIV-BYPYZUCNSA-N -2 3 318.241 0.303 20 10 DCCDHL CS(=O)(=O)CCN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000738153138 600144055 /nfs/dbraw/zinc/14/40/55/600144055.db2.gz KZJBOPWLQZGLGQ-UHFFFAOYSA-N -2 3 321.782 0.977 20 10 DCCDHL CC[C@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)[O-] ZINC000833642900 604722421 /nfs/dbraw/zinc/72/24/21/604722421.db2.gz KWPRFSVXUXRSMA-VIFPVBQESA-N -2 3 316.335 0.357 20 10 DCCDHL O=S(=O)([N-]N=c1nccc[nH]1)c1cc(F)cc(F)c1[O-] ZINC000821145135 671256702 /nfs/dbraw/zinc/25/67/02/671256702.db2.gz RPKXMBRWKQEZRC-UHFFFAOYSA-N -2 3 302.262 0.766 20 10 DCCDHL CN(C)C(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542765 771932192 /nfs/dbraw/zinc/93/21/92/771932192.db2.gz WYMUOKLQQBEIIU-YFKPBYRVSA-N -2 3 319.269 0.668 20 10 DCCDHL O=C([O-])CN1CCCC[C@H](NC(=O)c2cccc(O)c2[O-])C1=O ZINC001606256492 973596219 /nfs/dbraw/zinc/59/62/19/973596219.db2.gz ZMQZPKUZNIDECU-JTQLQIEISA-N -2 3 322.317 0.293 20 10 DCCDHL CC(=O)c1cc(F)cc(CN2CCN(C(=O)C(=O)[O-])CC2)c1[O-] ZINC000844242174 672167118 /nfs/dbraw/zinc/16/71/18/672167118.db2.gz NERLRNWTDPLENP-UHFFFAOYSA-N -2 3 324.308 0.463 20 10 DCCDHL O=C(NCCCc1c[n-][nH]c1=O)c1cc(O)c([O-])c(Cl)c1 ZINC001193626616 773090452 /nfs/dbraw/zinc/09/04/52/773090452.db2.gz YDKIEHKFSCAPOP-ZETCQYMHSA-N -2 3 311.725 0.993 20 10 DCCDHL O=C([O-])[C@H]1CS(=O)(=O)CCN1Cc1cc(Cl)ccc1[O-] ZINC001594961791 955019156 /nfs/dbraw/zinc/01/91/56/955019156.db2.gz MEQQTZTXSJNJIK-SNVBAGLBSA-N -2 3 319.766 0.729 20 10 DCCDHL COc1cc(C(=O)NCCCCP(=O)([O-])[O-])cc(O)c1O ZINC001193114489 773007555 /nfs/dbraw/zinc/00/75/55/773007555.db2.gz SAJPNCZTJPWNIW-UHFFFAOYSA-N -2 3 319.250 0.794 20 10 DCCDHL Cc1ccc(C(=O)N2CCO[C@@H](c3nnn[n-]3)C2)c([O-])c1O ZINC000365025743 526118033 /nfs/dbraw/zinc/11/80/33/526118033.db2.gz ZLVSKMVOFJHGOX-SECBINFHSA-N -2 3 305.294 0.133 20 10 DCCDHL CC(=O)c1cc(F)cc(CN2CCNC(=O)[C@@H]2CC(=O)[O-])c1[O-] ZINC000825946790 601148687 /nfs/dbraw/zinc/14/86/87/601148687.db2.gz QGDLKQONFCODDM-LBPRGKRZSA-N -2 3 324.308 0.509 20 10 DCCDHL O=C(NCc1c([O-])cccc1F)c1c[n-]n2c1nccc2=O ZINC001596913029 1167997686 /nfs/dbraw/zinc/99/76/86/1167997686.db2.gz SNJGKPAMRKVGSV-UHFFFAOYSA-N -2 3 302.265 0.797 20 10 DCCDHL Cc1[n-][nH]c2ncnc(=NC(=O)c3cc(O)c([O-])c(O)c3)c1-2 ZINC001148581263 768019976 /nfs/dbraw/zinc/01/99/76/768019976.db2.gz PTTBLVYAESNUOP-UHFFFAOYSA-N -2 3 301.262 0.404 20 10 DCCDHL Cc1ccc(C(=O)N2CCO[C@H](c3nnn[n-]3)C2)c([O-])c1O ZINC000365025744 526120383 /nfs/dbraw/zinc/12/03/83/526120383.db2.gz ZLVSKMVOFJHGOX-VIFPVBQESA-N -2 3 305.294 0.133 20 10 DCCDHL CN(CCC(=O)[O-])C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000818439950 597013797 /nfs/dbraw/zinc/01/37/97/597013797.db2.gz SQFJEZJAZLQLEN-UHFFFAOYSA-N -2 3 316.335 0.310 20 10 DCCDHL O=C(Cn1[n-]cc2c(=O)ncnc1-2)NCc1c([O-])cccc1F ZINC001635360353 1171699916 /nfs/dbraw/zinc/69/99/16/1171699916.db2.gz KEHUXVHIHXTDJL-UHFFFAOYSA-N -2 3 317.280 0.232 20 10 DCCDHL N=CNC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185552190 771927446 /nfs/dbraw/zinc/92/74/46/771927446.db2.gz CYPVTXOMGPMKIV-SCSAIBSYSA-N -2 3 318.241 0.303 20 10 DCCDHL O=S(=O)([N-]c1ccc(O)cc1)c1ccc(-c2nnn[n-]2)nc1 ZINC000826493174 609156657 /nfs/dbraw/zinc/15/66/57/609156657.db2.gz WZUJTXLROKGHSD-UHFFFAOYSA-N -2 3 318.318 0.768 20 10 DCCDHL O=S(=O)([N-]c1ccc(O)cc1)c1ccc(-c2nn[n-]n2)nc1 ZINC000826493174 609156658 /nfs/dbraw/zinc/15/66/58/609156658.db2.gz WZUJTXLROKGHSD-UHFFFAOYSA-N -2 3 318.318 0.768 20 10 DCCDHL COC(=O)c1cc(C(=O)[N-]c2n[n-]c(C3=S=CC=C3)n2)on1 ZINC000781419568 669043210 /nfs/dbraw/zinc/04/32/10/669043210.db2.gz MJDNCNAXZNSVCE-UHFFFAOYSA-N -2 3 319.302 0.457 20 10 DCCDHL O=C(C[N-]S(=O)(=O)c1nccs1)c1ccc([O-])c(O)c1 ZINC001187917615 772243563 /nfs/dbraw/zinc/24/35/63/772243563.db2.gz DXODAXLPKUPUGF-UHFFFAOYSA-N -2 3 314.344 0.716 20 10 DCCDHL COC(=O)[C@@H]1CCN(C(=O)c2cccc(O)c2[O-])[C@@H](C(=O)[O-])C1 ZINC001606408361 1170188400 /nfs/dbraw/zinc/18/84/00/1170188400.db2.gz VVHCRLQIOFSOLQ-PSASIEDQSA-N -2 3 323.301 0.576 20 10 DCCDHL O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]c1ccc([O-])cc1F ZINC001608965410 1170777844 /nfs/dbraw/zinc/77/78/44/1170777844.db2.gz OSILBZBQHHHLHD-UHFFFAOYSA-N -3 3 301.255 0.753 20 10 DCCDHL COC(=O)c1c[nH]nc1S(=O)(=O)[N-]c1ccc([O-])cc1F ZINC000912532473 664184427 /nfs/dbraw/zinc/18/44/27/664184427.db2.gz YEYJQWXCAQNWTQ-UHFFFAOYSA-N -2 3 315.282 0.842 20 10 DCCDHL O=C(c1cccc(O)c1[O-])N1CCC(c2n[nH]c(=O)[n-]2)CC1 ZINC000843874762 672126729 /nfs/dbraw/zinc/12/67/29/672126729.db2.gz HAALUVZPXWUVHD-UHFFFAOYSA-N -2 3 304.306 0.941 20 10 DCCDHL O=C(Cc1nnn[n-]1)NCc1cc(Cl)c2cccnc2c1[O-] ZINC001176845875 770214721 /nfs/dbraw/zinc/21/47/21/770214721.db2.gz TYCHEYJXLHASRF-UHFFFAOYSA-N -2 3 318.724 0.966 20 10 DCCDHL CS(=O)(=O)CS(=O)(=O)[N-]c1c(F)cc([O-])cc1F ZINC001260592277 947121923 /nfs/dbraw/zinc/12/19/23/947121923.db2.gz FJYCTVUIDKDWDY-UHFFFAOYSA-N -2 3 301.292 0.414 20 10 DCCDHL O=C([O-])C1(O)CN(Cc2c([O-])cccc2Br)C1 ZINC001601726476 1159782095 /nfs/dbraw/zinc/78/20/95/1159782095.db2.gz OPOFBGJCJSYZLZ-UHFFFAOYSA-N -2 3 302.124 0.786 20 10 DCCDHL O=C([O-])C1CCN(C(=O)COC(=O)c2cc([O-])cs2)CC1 ZINC000738716709 600177904 /nfs/dbraw/zinc/17/79/04/600177904.db2.gz RQMQGESETHQZGB-UHFFFAOYSA-N -2 3 313.331 0.934 20 10 DCCDHL CC(=O)c1cc(F)cc(CN2CCNC(=O)[C@H]2CC(=O)[O-])c1[O-] ZINC000825946789 601148739 /nfs/dbraw/zinc/14/87/39/601148739.db2.gz QGDLKQONFCODDM-GFCCVEGCSA-N -2 3 324.308 0.509 20 10 DCCDHL O=C([N-]c1n[n-]c(C2=S=CC=C2)n1)c1n[nH]cc1[N+](=O)[O-] ZINC000763807208 668423391 /nfs/dbraw/zinc/42/33/91/668423391.db2.gz UPVIDAPXYLLGIO-UHFFFAOYSA-N -2 3 305.279 0.314 20 10 DCCDHL O=C([O-])CNC(=O)CNCc1cc(Cl)cc(Cl)c1[O-] ZINC001331993547 961450219 /nfs/dbraw/zinc/45/02/19/961450219.db2.gz BJKSSUSZLLJNSJ-UHFFFAOYSA-N -2 3 307.133 0.989 20 10 DCCDHL O=C([O-])c1c[nH]nc1S(=O)(=O)NCc1c([O-])cccc1F ZINC001602506733 1169101372 /nfs/dbraw/zinc/10/13/72/1169101372.db2.gz NYXYDPINXDNPGA-UHFFFAOYSA-N -2 3 315.282 0.431 20 10 DCCDHL O=C(c1cccc(O)c1[O-])N1CCC[C@@H](c2n[nH]c(=O)[n-]2)C1 ZINC000843877571 672126701 /nfs/dbraw/zinc/12/67/01/672126701.db2.gz HEODIGFKEAIHNG-MRVPVSSYSA-N -2 3 304.306 0.941 20 10 DCCDHL COC(=O)[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)c1cccc(O)c1[O-] ZINC001606376927 1170174976 /nfs/dbraw/zinc/17/49/76/1170174976.db2.gz XFDPGQIHLOABAJ-SCZZXKLOSA-N -2 3 323.301 0.576 20 10 DCCDHL O=C(NCc1cc(=O)[n-]c(=S)[nH]1)c1c(F)ccc(O)c1[O-] ZINC001654690226 1173808848 /nfs/dbraw/zinc/80/88/48/1173808848.db2.gz HAMSFPGTYSOCPU-UHFFFAOYSA-N -2 3 311.294 0.951 20 10 DCCDHL N#C[N-]C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185553193 771927639 /nfs/dbraw/zinc/92/76/39/771927639.db2.gz OJHHBZHZAMTFSW-SCSAIBSYSA-N -3 3 316.225 0.177 20 10 DCCDHL O=C(N=c1ncnc2[nH][n-]cc1-2)c1cc(=O)n(-c2ccccc2)[n-]1 ZINC001147879030 767872562 /nfs/dbraw/zinc/87/25/62/767872562.db2.gz ZHFQYPRDERCCNX-UHFFFAOYSA-N -2 3 321.300 0.458 20 10 DCCDHL O=C([O-])[C@@H](Cc1cncs1)NC(=O)c1cccc(O)c1[O-] ZINC001601425008 1168741505 /nfs/dbraw/zinc/74/15/05/1168741505.db2.gz PSUCMTJSVOPSSV-SECBINFHSA-N -2 3 308.315 0.980 20 10 DCCDHL O=C([O-])C1=NO[C@]2(CCN(C(=O)c3cccc(O)c3[O-])C2)C1 ZINC001608591238 1170709397 /nfs/dbraw/zinc/70/93/97/1170709397.db2.gz WVGMJAVSSBFYMP-CQSZACIVSA-N -2 3 306.274 0.543 20 10 DCCDHL O=C([O-])[C@H](Cc1ccncc1)NC(=O)c1cccc(O)c1[O-] ZINC001594718552 956944349 /nfs/dbraw/zinc/94/43/49/956944349.db2.gz IXJONNDZNYFUIC-NSHDSACASA-N -2 3 302.286 0.919 20 10 DCCDHL O=C(Nc1cnnc([O-])c1)c1cc2cc(O)c([O-])cc2oc1=O ZINC001155223085 770437761 /nfs/dbraw/zinc/43/77/61/770437761.db2.gz ZYRUJYTZSXRFBR-UHFFFAOYSA-N -2 3 315.241 0.952 20 10 DCCDHL C[C@@H](NC(=O)[O-])[C@H]1CN(C(=O)c2cc([O-])cs2)CCO1 ZINC000825324638 604770472 /nfs/dbraw/zinc/77/04/72/604770472.db2.gz CGCGKQLCHBWLOD-VXNVDRBHSA-N -2 3 300.336 0.951 20 10 DCCDHL O=C([O-])c1cc([O-])c(F)cc1NS(=O)(=O)N1CCCC1 ZINC001602288007 1169048644 /nfs/dbraw/zinc/04/86/44/1169048644.db2.gz WJWLWSCQOLWWNF-UHFFFAOYSA-N -2 3 304.299 0.982 20 10 DCCDHL CN(CCC(=O)[O-])S(=O)(=O)NCc1c([O-])cccc1F ZINC001598471219 992028674 /nfs/dbraw/zinc/02/86/74/992028674.db2.gz QELKPTJLIGPHAS-UHFFFAOYSA-N -2 3 306.315 0.272 20 10 DCCDHL O=C([O-])c1cc(S(=O)(=O)NCc2c([O-])cccc2F)n[nH]1 ZINC001602296657 1169051753 /nfs/dbraw/zinc/05/17/53/1169051753.db2.gz LFHBZJVKNIVNKS-UHFFFAOYSA-N -2 3 315.282 0.431 20 10 DCCDHL C[C@H](CC(=O)[O-])NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC001589001078 955323930 /nfs/dbraw/zinc/32/39/30/955323930.db2.gz CBLLIZBKUZQKNT-SSDOTTSWSA-N -2 3 316.335 0.357 20 10 DCCDHL COC(=O)[C@H]1C[C@H](C(=O)[O-])CCN1C(=O)c1cccc(O)c1[O-] ZINC001606376926 1170174330 /nfs/dbraw/zinc/17/43/30/1170174330.db2.gz XFDPGQIHLOABAJ-PSASIEDQSA-N -2 3 323.301 0.576 20 10 DCCDHL COc1nc(C(=O)OCC(=O)c2ccc([O-])c(O)c2)cc(=O)[n-]1 ZINC000784771791 669221387 /nfs/dbraw/zinc/22/13/87/669221387.db2.gz STABVFCKAYXJGZ-UHFFFAOYSA-N -2 3 320.257 0.642 20 10 DCCDHL O=C([O-])[C@@H]1CS(=O)(=O)CCN1Cc1cc(F)ccc1[O-] ZINC001594960709 955013167 /nfs/dbraw/zinc/01/31/67/955013167.db2.gz CTUAMSYBTHOPJB-JTQLQIEISA-N -2 3 303.311 0.215 20 10 DCCDHL O=C([O-])[C@@H](Cc1ccncc1)NC(=O)c1cccc(O)c1[O-] ZINC001594718551 956943855 /nfs/dbraw/zinc/94/38/55/956943855.db2.gz IXJONNDZNYFUIC-LLVKDONJSA-N -2 3 302.286 0.919 20 10 DCCDHL O=S(=O)([N-]c1ccc(O)cc1)c1cncc(-c2nnn[n-]2)c1 ZINC001593445329 1167846464 /nfs/dbraw/zinc/84/64/64/1167846464.db2.gz TVONOHDVZFBNFB-UHFFFAOYSA-N -2 3 318.318 0.768 20 10 DCCDHL O=S(=O)([N-]c1ccc(O)cc1)c1cncc(-c2nn[n-]n2)c1 ZINC001593445329 1167846471 /nfs/dbraw/zinc/84/64/71/1167846471.db2.gz TVONOHDVZFBNFB-UHFFFAOYSA-N -2 3 318.318 0.768 20 10 DCCDHL O=C([O-])[C@H](Cc1cncs1)NC(=O)c1cccc(O)c1[O-] ZINC001601425009 1168740639 /nfs/dbraw/zinc/74/06/39/1168740639.db2.gz PSUCMTJSVOPSSV-VIFPVBQESA-N -2 3 308.315 0.980 20 10 DCCDHL N#C[N-]C(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185553192 771927508 /nfs/dbraw/zinc/92/75/08/771927508.db2.gz OJHHBZHZAMTFSW-BYPYZUCNSA-N -3 3 316.225 0.177 20 10 DCCDHL O=C([O-])c1cc([O-])c(F)cc1NS(=O)(=O)N1CCOCC1 ZINC001608857627 1170765536 /nfs/dbraw/zinc/76/55/36/1170765536.db2.gz STPGOOSGPQYPOX-UHFFFAOYSA-N -2 3 320.298 0.218 20 10 DCCDHL CC(=O)NCCN(C(=O)c1cccc(O)c1[O-])[C@H](C)C(=O)[O-] ZINC001588508545 958751447 /nfs/dbraw/zinc/75/14/47/958751447.db2.gz PFHFNWFVBNPPOE-MRVPVSSYSA-N -2 3 310.306 0.149 20 10 DCCDHL NC(=O)NC(=O)CN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000739166201 600144721 /nfs/dbraw/zinc/14/47/21/600144721.db2.gz GQAAUFPHXSLNIL-UHFFFAOYSA-N -2 3 315.713 0.127 20 10 DCCDHL CC(C)C[C@H](NC(=O)CNC(=O)c1cccc(O)c1[O-])C(=O)[O-] ZINC001591463608 992581142 /nfs/dbraw/zinc/58/11/42/992581142.db2.gz WUQBKGVVSHPKMC-JTQLQIEISA-N -2 3 324.333 0.443 20 10 DCCDHL COC(=O)CN(CC(=O)[O-])Cc1cc(F)cc(C(C)=O)c1[O-] ZINC000831170532 601150467 /nfs/dbraw/zinc/15/04/67/601150467.db2.gz OWIIWDYGCMWRLC-UHFFFAOYSA-N -2 3 313.281 0.794 20 10 DCCDHL O=C(c1cccc(O)c1[O-])N1CCC[C@H](c2n[nH]c(=O)[n-]2)C1 ZINC000843877572 672126771 /nfs/dbraw/zinc/12/67/71/672126771.db2.gz HEODIGFKEAIHNG-QMMMGPOBSA-N -2 3 304.306 0.941 20 10 DCCDHL C[C@@H](CC(=O)[O-])NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC001589001080 955324195 /nfs/dbraw/zinc/32/41/95/955324195.db2.gz CBLLIZBKUZQKNT-ZETCQYMHSA-N -2 3 316.335 0.357 20 10 DCCDHL COC[C@]1(C(=O)[O-])CN(C(=O)c2cccc(O)c2[O-])CCO1 ZINC001593979672 956704518 /nfs/dbraw/zinc/70/45/18/956704518.db2.gz FNZFGLCNNIFNPS-AWEZNQCLSA-N -2 3 311.290 0.040 20 10 DCCDHL C[C@H](NC(=O)[O-])[C@H]1CN(C(=O)c2cc([O-])cs2)CCO1 ZINC000825324637 604770773 /nfs/dbraw/zinc/77/07/73/604770773.db2.gz CGCGKQLCHBWLOD-IONNQARKSA-N -2 3 300.336 0.951 20 10 DCCDHL N=C(NC(=O)c1cccc(O)c1[O-])SCCS(=O)(=O)[O-] ZINC001148220225 767940512 /nfs/dbraw/zinc/94/05/12/767940512.db2.gz ZLCSNIBCXZOMBO-UHFFFAOYSA-N -2 3 320.348 0.383 20 10 DCCDHL O=C([O-])Cn1cccc(C(=O)NCc2c([O-])cccc2F)c1=O ZINC001606355209 973807203 /nfs/dbraw/zinc/80/72/03/973807203.db2.gz LBJFDJPSBYSEKW-UHFFFAOYSA-N -2 3 320.276 0.708 20 10 DCCDHL O=C([N-]N1C(=O)NC2(CCCCC2)C1=O)c1cccc(O)c1[O-] ZINC000274870430 130268442 /nfs/dbraw/zinc/26/84/42/130268442.db2.gz DUVAYNSZHWGQHP-UHFFFAOYSA-N -2 3 319.317 0.997 20 10 DCCDHL O=C([O-])[C@@H](CCC1OCCO1)NC(=O)c1cccc(O)c1[O-] ZINC001601413020 1168736962 /nfs/dbraw/zinc/73/69/62/1168736962.db2.gz JSQBEHLQIRNBMC-SECBINFHSA-N -2 3 311.290 0.434 20 10 DCCDHL COC(=O)CN(CC(=O)[O-])Cc1c([O-])ccc2ccncc21 ZINC000737616658 599954044 /nfs/dbraw/zinc/95/40/44/599954044.db2.gz ZKFCANHRFCFACT-UHFFFAOYSA-N -2 3 304.302 1.000 20 10 DCCDHL COC(=O)[C@H]1C[C@@H](C(=O)[O-])CCN1C(=O)c1cccc(O)c1[O-] ZINC001606376928 1170174797 /nfs/dbraw/zinc/17/47/97/1170174797.db2.gz XFDPGQIHLOABAJ-WCBMZHEXSA-N -2 3 323.301 0.576 20 10 DCCDHL CN(C)C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542752 771932259 /nfs/dbraw/zinc/93/22/59/771932259.db2.gz WYMUOKLQQBEIIU-RXMQYKEDSA-N -2 3 319.269 0.668 20 10 DCCDHL CN(C)c1ccc([C@@H](CNC(=O)c2cn[n-]n2)NC(=O)[O-])cc1 ZINC000828064767 603023874 /nfs/dbraw/zinc/02/38/74/603023874.db2.gz XTLHUYBOHXCOEF-LLVKDONJSA-N -2 3 318.337 0.609 20 10 DCCDHL C[C@H](NC(=O)[C@H](C)NCc1cc([N+](=O)[O-])ccc1[O-])C(=O)[O-] ZINC001607459936 1170459421 /nfs/dbraw/zinc/45/94/21/1170459421.db2.gz NTFMDNLQKAUYPX-YUMQZZPRSA-N -2 3 311.294 0.368 20 10 DCCDHL O=C([O-])[C@@H]1OCC[C@@H]1CNC(=O)NCc1c([O-])cccc1F ZINC001608464316 1170686102 /nfs/dbraw/zinc/68/61/02/1170686102.db2.gz UCVBWHVNNZXXGZ-PRHODGIISA-N -2 3 312.297 0.820 20 10 DCCDHL Cn1nnnc1CN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000739062681 600315165 /nfs/dbraw/zinc/31/51/65/600315165.db2.gz XDPGHXHXYCDCTA-UHFFFAOYSA-N -2 3 311.729 0.656 20 10 DCCDHL O=[N+]([O-])c1ccc([O-])c(CNc2n[nH]cc2-c2nnn[n-]2)c1 ZINC001593482312 1167867459 /nfs/dbraw/zinc/86/74/59/1167867459.db2.gz OQWGGXKRXXYIFQ-UHFFFAOYSA-N -2 3 302.254 0.816 20 10 DCCDHL O=[N+]([O-])c1ccc([O-])c(CNc2n[nH]cc2-c2nn[n-]n2)c1 ZINC001593482312 1167867461 /nfs/dbraw/zinc/86/74/61/1167867461.db2.gz OQWGGXKRXXYIFQ-UHFFFAOYSA-N -2 3 302.254 0.816 20 10 DCCDHL CCOC(=O)c1[n-]n(-c2cccc(-c3nnn[n-]3)c2)c(=O)c1C ZINC001604368257 1169571540 /nfs/dbraw/zinc/57/15/40/1169571540.db2.gz KMXNLOQKFOGUBM-QMMMGPOBSA-N -2 3 314.305 0.769 20 10 DCCDHL CCOC(=O)c1[n-]n(-c2cccc(-c3nn[n-]n3)c2)c(=O)c1C ZINC001604368257 1169571544 /nfs/dbraw/zinc/57/15/44/1169571544.db2.gz KMXNLOQKFOGUBM-QMMMGPOBSA-N -2 3 314.305 0.769 20 10 DCCDHL COC(=O)[C@@H]1C[C@@H](C(=O)[O-])CCN1C(=O)c1cccc(O)c1[O-] ZINC001606376929 1170174999 /nfs/dbraw/zinc/17/49/99/1170174999.db2.gz XFDPGQIHLOABAJ-WPRPVWTQSA-N -2 3 323.301 0.576 20 10 DCCDHL CS(=O)(=O)CS(=O)(=O)[N-]c1ccc([O-])c(F)c1F ZINC001260590445 947119187 /nfs/dbraw/zinc/11/91/87/947119187.db2.gz CKTUYTXUUIUHCU-UHFFFAOYSA-N -2 3 301.292 0.414 20 10 DCCDHL CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCCC(=O)[O-])c1 ZINC000820894599 598146130 /nfs/dbraw/zinc/14/61/30/598146130.db2.gz YMNWRYUVDBLBCW-UHFFFAOYSA-N -2 3 316.335 0.358 20 10 DCCDHL CN(C)c1ccc([C@H](CNC(=O)c2cn[n-]n2)NC(=O)[O-])cc1 ZINC000828064768 603023762 /nfs/dbraw/zinc/02/37/62/603023762.db2.gz XTLHUYBOHXCOEF-NSHDSACASA-N -2 3 318.337 0.609 20 10 DCCDHL O=C(CCn1cc[n-]c(=O)c1=O)NCc1cccc(Cl)c1[O-] ZINC001648606554 1173078565 /nfs/dbraw/zinc/07/85/65/1173078565.db2.gz SNLYRBACIDQDIU-UHFFFAOYSA-N -2 3 323.736 0.602 20 10 DCCDHL O=C([O-])[C@@H]1CS(=O)(=O)CCN1Cc1cc(Cl)ccc1[O-] ZINC001594961789 955018525 /nfs/dbraw/zinc/01/85/25/955018525.db2.gz MEQQTZTXSJNJIK-JTQLQIEISA-N -2 3 319.766 0.729 20 10 DCCDHL C[C@@H](NC(=O)[O-])[C@@H]1CN(C(=O)c2cc([O-])cs2)CCO1 ZINC000825324635 604770443 /nfs/dbraw/zinc/77/04/43/604770443.db2.gz CGCGKQLCHBWLOD-APPZFPTMSA-N -2 3 300.336 0.951 20 10 DCCDHL CCOC(=O)c1[n-]n(-c2cccc(-c3nnn[n-]3)c2)c(=O)c1C ZINC001604368256 1169570332 /nfs/dbraw/zinc/57/03/32/1169570332.db2.gz KMXNLOQKFOGUBM-MRVPVSSYSA-N -2 3 314.305 0.769 20 10 DCCDHL CCOC(=O)c1[n-]n(-c2cccc(-c3nn[n-]n3)c2)c(=O)c1C ZINC001604368256 1169570338 /nfs/dbraw/zinc/57/03/38/1169570338.db2.gz KMXNLOQKFOGUBM-MRVPVSSYSA-N -2 3 314.305 0.769 20 10 DCCDHL CC[S@](C)(=O)=NS(=O)(=O)[N-]Cc1c([O-])cccc1F ZINC000921451239 665305230 /nfs/dbraw/zinc/30/52/30/665305230.db2.gz MMXALCPEVVQCBE-SFHVURJKSA-N -2 3 310.372 0.983 20 10 DCCDHL O=C([O-])C1(O)CN(Cc2cc(Br)ccc2[O-])C1 ZINC001601726614 1168835872 /nfs/dbraw/zinc/83/58/72/1168835872.db2.gz SAGGVGKBXYZERH-UHFFFAOYSA-N -2 3 302.124 0.786 20 10 DCCDHL C[C@H](NC(=O)[O-])[C@@H]1CN(C(=O)c2cc([O-])cs2)CCO1 ZINC000825324636 604770371 /nfs/dbraw/zinc/77/03/71/604770371.db2.gz CGCGKQLCHBWLOD-CBAPKCEASA-N -2 3 300.336 0.951 20 10 DCCDHL O=C([O-])[C@H]1CCCN(CC(=O)NCc2c([O-])cccc2F)C1=O ZINC001608329436 1170651812 /nfs/dbraw/zinc/65/18/12/1170651812.db2.gz CXKCYTMJMXONPN-VIFPVBQESA-N -2 3 324.308 0.471 20 10 DCCDHL O=C([O-])[C@@H]1CCCN(CC(=O)NCc2c([O-])cccc2F)C1=O ZINC001608329435 1170651647 /nfs/dbraw/zinc/65/16/47/1170651647.db2.gz CXKCYTMJMXONPN-SECBINFHSA-N -2 3 324.308 0.471 20 10 DCCDHL C[C@@H](C(=O)[O-])N(C)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000817757180 597469498 /nfs/dbraw/zinc/46/94/98/597469498.db2.gz NLUZDZACWHYQTA-ZETCQYMHSA-N -2 3 316.335 0.309 20 10 DCCDHL O=C([O-])C1(CS(=O)(=O)NCc2c([O-])cccc2F)CC1 ZINC001608573226 1170704682 /nfs/dbraw/zinc/70/46/82/1170704682.db2.gz ARWGBRFSJIGURP-UHFFFAOYSA-N -2 3 303.311 0.816 20 10 DCCDHL CC[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)[O-] ZINC000820410946 604721467 /nfs/dbraw/zinc/72/14/67/604721467.db2.gz KWPRFSVXUXRSMA-SECBINFHSA-N -2 3 316.335 0.357 20 10 DCCDHL O=C([O-])CN(Cc1n[nH]c(=O)[n-]1)Cc1cc(Cl)ccc1[O-] ZINC001602060425 1168979078 /nfs/dbraw/zinc/97/90/78/1168979078.db2.gz YTCGYQHKBSYEBB-UHFFFAOYSA-N -3 3 312.713 0.956 20 10 DCCDHL