smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(F)c([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)c1 ZINC000007428480 425644316 /nfs/dbraw/zinc/64/43/16/425644316.db2.gz YJQKNKLPYNIZSN-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000007409080 425644372 /nfs/dbraw/zinc/64/43/72/425644372.db2.gz ALOAIUJKCAFURK-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL CCCCc1c([O-])n(-c2ccc(C)c(C)c2)c(=S)[n-]c1=O ZINC000006359837 425627728 /nfs/dbraw/zinc/62/77/28/425627728.db2.gz QOGCQGCLCRCTLE-CYBMUJFWSA-N -2 3 304.415 2.858 50 0 DFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)cc1C ZINC000101277723 426483976 /nfs/dbraw/zinc/48/39/76/426483976.db2.gz FSFAWQJDKUSEKQ-CVEARBPZSA-N -2 3 320.352 2.801 50 0 DFAAHL O=c1nc(-c2ncc([O-])cn2)[n-]c2sc3c(c21)CCCCC3 ZINC000585137244 398435002 /nfs/dbraw/zinc/43/50/02/398435002.db2.gz OFCMYLYLQRAGCW-UHFFFAOYSA-N -2 3 314.370 2.828 50 0 DFAAHL Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)c1 ZINC000003855848 181050235 /nfs/dbraw/zinc/05/02/35/181050235.db2.gz RCSFKLPHFWXENP-UHFFFAOYSA-N -2 3 321.354 2.508 50 0 DFAAHL CC[C@H](C)c1c([O-])nc(SCC(=O)c2ccccc2)[n-]c1=O ZINC000015919515 182024767 /nfs/dbraw/zinc/02/47/67/182024767.db2.gz AAVWRZDXNBQTSL-JTQLQIEISA-N -2 3 318.398 2.964 50 0 DFAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000003239580 425613064 /nfs/dbraw/zinc/61/30/64/425613064.db2.gz WVFUNYMSRKMAJM-UHFFFAOYSA-N -2 3 321.354 2.584 50 0 DFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1C ZINC000032585684 425839122 /nfs/dbraw/zinc/83/91/22/425839122.db2.gz GIARJVBRDWVMKF-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL COc1ccc(-c2cc(=O)c3c([O-])c(OC)c([O-])cc3o2)cc1 ZINC000005733553 181278538 /nfs/dbraw/zinc/27/85/38/181278538.db2.gz GPQLHGCIAUEJQK-UHFFFAOYSA-N -2 3 314.293 2.888 50 0 biogenic,in-vitro DFAAHL O=C([O-])CSc1nc2c(Cl)cc(Cl)cc2c(=O)[n-]1 ZINC000057345383 304072914 /nfs/dbraw/zinc/07/29/14/304072914.db2.gz XQRXXWYRMBRBTA-UHFFFAOYSA-N -2 3 305.142 2.819 50 0 DFAAHL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCC3)cc1 ZINC000007050609 181434830 /nfs/dbraw/zinc/43/48/30/181434830.db2.gz DJFBIWATXARSFW-UHFFFAOYSA-N -2 3 317.366 2.674 50 0 DFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1C(=O)[O-] ZINC000016623753 182054312 /nfs/dbraw/zinc/05/43/12/182054312.db2.gz CKSSSTJQWFGWBS-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL Cc1cccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2C)c1 ZINC000040162496 183042205 /nfs/dbraw/zinc/04/22/05/183042205.db2.gz KAJZVTJHXWDEOY-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1F ZINC000007708291 425650980 /nfs/dbraw/zinc/65/09/80/425650980.db2.gz VRDYFCIGMLXNIZ-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL CCCCc1c([O-])n(-c2ccc(C)c(C)c2)c(=S)[n-]c1=O ZINC000006359853 425627223 /nfs/dbraw/zinc/62/72/23/425627223.db2.gz QOGCQGCLCRCTLE-ZDUSSCGKSA-N -2 3 304.415 2.858 50 0 DFAAHL Cc1cc(F)ccc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000012760737 425737454 /nfs/dbraw/zinc/73/74/54/425737454.db2.gz QBESMKNAUPOWRM-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL O=P([O-])([O-])[C@H](NCCc1cccc(F)c1)c1ccsc1 ZINC000013004732 425746323 /nfs/dbraw/zinc/74/63/23/425746323.db2.gz PBHFJCLASNJAFR-ZDUSSCGKSA-N -2 3 315.306 2.896 50 0 DFAAHL COc1ccc(C(C)=NNc2cccc(C(=O)[O-])c2)c([O-])c1 ZINC000252475289 427175387 /nfs/dbraw/zinc/17/53/87/427175387.db2.gz XPQMSCOJRXUIOC-UHFFFAOYSA-N -2 3 300.314 2.935 50 0 DFAAHL Cc1c([O-])c2c([O-])c3c(oc-2cc1=O)[C@H](O)Oc1ccccc1-3 ZINC000013378573 280250576 /nfs/dbraw/zinc/25/05/76/280250576.db2.gz YVVDYYFGAWQOGB-QGZVFWFLSA-N -2 3 312.277 2.563 50 0 DFAAHL C[C@@H]1CCc2c(sc3[n-]c(-c4ncc([O-])cn4)nc(=O)c23)C1 ZINC000585137090 398434944 /nfs/dbraw/zinc/43/49/44/398434944.db2.gz HTRUUMLANFVWSV-SSDOTTSWSA-N -2 3 314.370 2.684 50 0 DFAAHL CCc1nc(-c2ccccc2[O-])n(-c2ccc(C(=O)[O-])cc2)n1 ZINC000072370113 191140139 /nfs/dbraw/zinc/14/01/39/191140139.db2.gz ISLBVHXMMMFGJW-UHFFFAOYSA-N -2 3 309.325 2.901 50 0 DFAAHL O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000005134065 181208099 /nfs/dbraw/zinc/20/80/99/181208099.db2.gz MTGXMLZFVFYMTI-UHFFFAOYSA-N -2 3 323.345 2.644 50 0 DFAAHL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(F)cc2)c1C ZINC000006509185 181347116 /nfs/dbraw/zinc/34/71/16/181347116.db2.gz NGSKJVWRLZSWJO-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)c(C(=O)[O-])c1 ZINC000021506568 182276133 /nfs/dbraw/zinc/27/61/33/182276133.db2.gz PJOURFSUIKLILD-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL O=c1[n-]c(SCc2ccccc2)nc([O-])c1-c1ccccc1 ZINC000000053607 425531137 /nfs/dbraw/zinc/53/11/37/425531137.db2.gz XKHJOYCVRQJGNV-UHFFFAOYSA-N -2 3 310.378 2.716 50 0 DFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c(F)c1 ZINC000007428193 425644599 /nfs/dbraw/zinc/64/45/99/425644599.db2.gz ZZEJLVYGDOJAAS-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL O=S(=O)([O-])c1cc([O-])cc2ccc(Br)cc21 ZINC000003845156 425616916 /nfs/dbraw/zinc/61/69/16/425616916.db2.gz LUQYCPXERRSCKN-UHFFFAOYSA-N -2 3 303.133 2.555 50 0 DFAAHL CCCCCCSc1nc([O-])c(CCOCC)c(=O)[n-]1 ZINC000013957182 425763828 /nfs/dbraw/zinc/76/38/28/425763828.db2.gz MEZSHGJWBNWIOV-UHFFFAOYSA-N -2 3 300.424 2.727 50 0 DFAAHL Cc1[n-][nH]c(=O)c1C(c1c[nH]c2ccccc21)c1c(C)[n-][nH]c1=O ZINC000103639022 425953348 /nfs/dbraw/zinc/95/33/48/425953348.db2.gz ROKYWDNNGRANRB-ZFWWWQNUSA-N -2 3 323.356 2.999 50 0 DFAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1 ZINC000003884724 181052344 /nfs/dbraw/zinc/05/23/44/181052344.db2.gz LPQVGEDRXILEKX-UHFFFAOYSA-N -2 3 321.354 2.584 50 0 DFAAHL Nc1nc(/C=C/c2ccc([O-])cc2)nc(-c2ccccc2[O-])n1 ZINC000004978049 181183102 /nfs/dbraw/zinc/18/31/02/181183102.db2.gz ZRVHYGMQNPANIV-JXMROGBWSA-N -2 3 306.325 2.702 50 0 DFAAHL O=C(Nc1ccc(F)c(F)c1)c1c([O-])[n-]c2ccccc2c1=O ZINC000017043301 182070927 /nfs/dbraw/zinc/07/09/27/182070927.db2.gz GRMWGRHOPZDVPG-UHFFFAOYSA-N -2 3 316.263 2.764 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2F)c(C)c1 ZINC000024432905 182380753 /nfs/dbraw/zinc/38/07/53/182380753.db2.gz ITXLSJWLUOVJJT-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL O=C([O-])c1nn(-c2ccc(Cl)cc2C(F)(F)F)cc1[O-] ZINC000037296615 304284414 /nfs/dbraw/zinc/28/44/14/304284414.db2.gz BJEKZIZTGMIXDC-UHFFFAOYSA-N -2 3 306.627 2.948 50 0 DFAAHL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000055311086 425892989 /nfs/dbraw/zinc/89/29/89/425892989.db2.gz XXQZTXNCNABAGC-UHFFFAOYSA-N -2 3 315.734 2.740 50 0 DFAAHL O=c1[n-]c(N2CCc3ccccc32)nc([O-])c1Cc1ccccc1 ZINC000002433062 425593054 /nfs/dbraw/zinc/59/30/54/425593054.db2.gz BTFZSPPCSFOWOP-UHFFFAOYSA-N -2 3 319.364 2.761 50 0 DFAAHL COc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1C(=O)[O-] ZINC000016623414 425786491 /nfs/dbraw/zinc/78/64/91/425786491.db2.gz OUGQGGAWNZMKKI-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL O=C(N/C(=C/c1ccccc1)P(=O)([O-])[O-])c1ccccc1 ZINC000027529826 425816768 /nfs/dbraw/zinc/81/67/68/425816768.db2.gz GQDKQWNRONWCFJ-KAMYIIQDSA-N -2 3 303.254 2.593 50 0 DFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccccc4)c(=O)c2=3)cc1C ZINC000033274036 425841763 /nfs/dbraw/zinc/84/17/63/425841763.db2.gz ABXWECWQIVEBPR-HZPDHXFCSA-N -2 3 320.352 2.801 50 0 DFAAHL COc1cc([O-])cc2oc([C@H]3CCC(=O)C(=O)C3)c([O-])c(=O)c12 ZINC000100054055 426481194 /nfs/dbraw/zinc/48/11/94/426481194.db2.gz YZEPJUSIQOJOGW-ZETCQYMHSA-N -2 3 318.281 2.584 50 0 DFAAHL COc1ccc(C(C)=NNc2ccc(C(=O)[O-])cc2)c([O-])c1 ZINC000254678144 427222849 /nfs/dbraw/zinc/22/28/49/427222849.db2.gz OMJCHZSIEAYFBS-UHFFFAOYSA-N -2 3 300.314 2.935 50 0 DFAAHL Cc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)cc1C ZINC000032906673 425840472 /nfs/dbraw/zinc/84/04/72/425840472.db2.gz JDKZACMCOQXGJR-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccccc4)c(=O)c2=3)cc1F ZINC000033274037 425841912 /nfs/dbraw/zinc/84/19/12/425841912.db2.gz PWOOGKIYSGUCPQ-HUUCEWRRSA-N -2 3 324.315 2.632 50 0 DFAAHL CC(C)CS(=O)(=O)[N-]c1ccc(Br)cc1[O-] ZINC000072304024 426014034 /nfs/dbraw/zinc/01/40/34/426014034.db2.gz ROBGVHYINPFZJV-UHFFFAOYSA-N -2 3 308.197 2.552 50 0 DFAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)cc1 ZINC000101144795 426483700 /nfs/dbraw/zinc/48/37/00/426483700.db2.gz KYSYCUKZVAXRIT-CVEARBPZSA-N -2 3 320.352 2.747 50 0 DFAAHL Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)ccc1F ZINC000003884802 181052156 /nfs/dbraw/zinc/05/21/56/181052156.db2.gz IHBQWIIYCBTSFI-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL COc1ccc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc1O ZINC000005733652 181278914 /nfs/dbraw/zinc/27/89/14/181278914.db2.gz MBNGWHIJMBWFHU-UHFFFAOYSA-N -2 3 300.266 2.585 50 0 endogenous,in-man DFAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2C(=O)[O-])cc1 ZINC000058356146 184108121 /nfs/dbraw/zinc/10/81/21/184108121.db2.gz RXMAVXSVAJHMJR-UHFFFAOYSA-N -2 3 323.345 2.887 50 0 DFAAHL COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1C ZINC000055688818 425894557 /nfs/dbraw/zinc/89/45/57/425894557.db2.gz QMPMGIJUBRXOKP-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL [O-]c1ccc(Cl)cc1C1=NO[C@]([O-])(C(F)(F)C(F)F)C1 ZINC000001409893 425579548 /nfs/dbraw/zinc/57/95/48/425579548.db2.gz JHEOBXGCBPMZTL-JTQLQIEISA-N -2 3 313.634 2.759 50 0 DFAAHL CCCCc1c([O-])nc(Nc2nc3ccccc3o2)[n-]c1=O ZINC000008995570 425678659 /nfs/dbraw/zinc/67/86/59/425678659.db2.gz MIVUAEZSVVVGFY-UHFFFAOYSA-N -2 3 300.318 2.703 50 0 DFAAHL O=P([O-])([O-])[C@H](NCc1ccc(F)cc1)c1ccsc1 ZINC000012997457 425744259 /nfs/dbraw/zinc/74/42/59/425744259.db2.gz LWBHGUAQXRQCCN-LBPRGKRZSA-N -2 3 301.279 2.853 50 0 DFAAHL O=P([O-])([O-])[C@@H](NCc1ccc(F)cc1)c1ccsc1 ZINC000012997456 425744656 /nfs/dbraw/zinc/74/46/56/425744656.db2.gz LWBHGUAQXRQCCN-GFCCVEGCSA-N -2 3 301.279 2.853 50 0 DFAAHL O=C([O-])c1cccc(Cl)c1[N-]S(=O)(=O)c1ccccc1 ZINC000013269520 425752336 /nfs/dbraw/zinc/75/23/36/425752336.db2.gz NZCAGFNQPXRIKF-UHFFFAOYSA-N -2 3 311.746 2.839 50 0 DFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(/C=C/C(=O)[O-])cc2)cc1 ZINC000013345435 425754042 /nfs/dbraw/zinc/75/40/42/425754042.db2.gz JUVAAHHXDZAZDW-IZZDOVSWSA-N -2 3 317.366 2.894 50 0 DFAAHL O=C(N/C(=C/c1ccc(F)cc1)P(=O)([O-])[O-])c1ccccc1 ZINC000026963299 425813916 /nfs/dbraw/zinc/81/39/16/425813916.db2.gz ULUMJFDLQZTQRZ-UVTDQMKNSA-N -2 3 321.244 2.732 50 0 DFAAHL O=C([O-])C[C@H]1CCN(Cc2c(Cl)ccc([O-])c2Cl)C1 ZINC000216231136 426556393 /nfs/dbraw/zinc/55/63/93/426556393.db2.gz PVEQZRBAWJMHDO-MRVPVSSYSA-N -2 3 304.173 2.996 50 0 DFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cc1 ZINC000007053424 333002458 /nfs/dbraw/zinc/00/24/58/333002458.db2.gz ITBORVAEIPXTKX-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL Cn1c2ccccc2c([O-])c(-c2nc3ccccc3c(=O)[n-]2)c1=O ZINC000008994774 425679245 /nfs/dbraw/zinc/67/92/45/425679245.db2.gz UYYZRITWKXWUPR-UHFFFAOYSA-N -2 3 319.320 2.560 50 0 DFAAHL COc1c(=O)cc([O-])c2c(O)c(-c3ccc([O-])cc3)coc1-2 ZINC000003874807 181050700 /nfs/dbraw/zinc/05/07/00/181050700.db2.gz UYLQOGTYNFVQQX-UHFFFAOYSA-N -2 3 300.266 2.585 50 0 biogenic,in-vitro DFAAHL O=c1c(-c2ccc3c(c2)OCCO3)coc2cc([O-])cc([O-])c12 ZINC000004282141 181092782 /nfs/dbraw/zinc/09/27/82/181092782.db2.gz QKDCAOLYTJYXGE-UHFFFAOYSA-N -2 3 312.277 2.642 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2C)cc1 ZINC000004756638 181148860 /nfs/dbraw/zinc/14/88/60/181148860.db2.gz YBSDWKVTCAMMAH-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c(C)c1 ZINC000055548573 183990987 /nfs/dbraw/zinc/99/09/87/183990987.db2.gz QBYSLOPFUTUAGN-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2C)cc1 ZINC000065844447 184381240 /nfs/dbraw/zinc/38/12/40/184381240.db2.gz HONUAZVRDSAXBX-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2F)c1C ZINC000000314879 425552563 /nfs/dbraw/zinc/55/25/63/425552563.db2.gz QBQNPTOJOWLCPW-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL CC[C@@H](C)c1c([O-])nc(SCC(=O)c2ccccc2)[n-]c1=O ZINC000013771935 425762973 /nfs/dbraw/zinc/76/29/73/425762973.db2.gz AAVWRZDXNBQTSL-SNVBAGLBSA-N -2 3 318.398 2.964 50 0 DFAAHL CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000071281713 425984664 /nfs/dbraw/zinc/98/46/64/425984664.db2.gz RHAATIJROBDCRX-LLVKDONJSA-N -2 3 315.329 2.579 50 0 DFAAHL O=C([O-])CCCCc1c(=O)[n-]c(=S)[nH]c1-c1ccccc1 ZINC000019892765 304048209 /nfs/dbraw/zinc/04/82/09/304048209.db2.gz AVKMAZQIJFECCS-UHFFFAOYSA-N -2 3 304.371 2.935 50 0 DFAAHL Cc1c([N-]S(=O)(=O)c2ccc(F)cc2)cccc1C(=O)[O-] ZINC000016607109 182052885 /nfs/dbraw/zinc/05/28/85/182052885.db2.gz YENPPOUMVKBTPR-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cccc(Cl)c1 ZINC000019907738 182162905 /nfs/dbraw/zinc/16/29/05/182162905.db2.gz VUTVVISIPHGCEP-UHFFFAOYSA-N -2 3 318.764 2.994 50 0 DFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1C ZINC000003228293 257267122 /nfs/dbraw/zinc/26/71/22/257267122.db2.gz CAAKJBUSPCRHCS-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL Cc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc(F)cc4)c(=O)c2=3)c1 ZINC000102818650 425928216 /nfs/dbraw/zinc/92/82/16/425928216.db2.gz UGIUQHPGDVQTFR-HUUCEWRRSA-N -2 3 324.315 2.632 50 0 DFAAHL COc1cc(-c2coc3cc([O-])cc([O-])c3c2=O)ccc1O ZINC000002561259 425597253 /nfs/dbraw/zinc/59/72/53/425597253.db2.gz ZMFBGWWGXBNJAC-UHFFFAOYSA-N -2 3 300.266 2.585 50 0 biogenic,in-vitro DFAAHL COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)cc1 ZINC000003208121 425611659 /nfs/dbraw/zinc/61/16/59/425611659.db2.gz DZAQEXJIYVGGBH-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL CCOc1cccc(-c2cc(C(=O)[O-])c3nc(C)[nH]c3n2)c1[O-] ZINC000011694735 425712798 /nfs/dbraw/zinc/71/27/98/425712798.db2.gz BIAGSWAZCWYFTR-UHFFFAOYSA-N -2 3 313.313 2.736 50 0 DFAAHL CCCCc1c([O-])nc(SCC(=O)c2ccccc2)[n-]c1=O ZINC000012436756 425728116 /nfs/dbraw/zinc/72/81/16/425728116.db2.gz GLLUEDKGQOAQDO-UHFFFAOYSA-N -2 3 318.398 2.793 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(F)c(C(=O)[O-])c2)cc1 ZINC000013012816 425745981 /nfs/dbraw/zinc/74/59/81/425745981.db2.gz YTNMPVGAXJXWFT-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)c(F)c1 ZINC000013028037 425746722 /nfs/dbraw/zinc/74/67/22/425746722.db2.gz CACVEMRZBJRZLD-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL Cc1[n-][nH]c(=O)c1C(c1c[nH]c2ccccc21)c1c(C)[n-][nH]c1=O ZINC000103639024 425953766 /nfs/dbraw/zinc/95/37/66/425953766.db2.gz ROKYWDNNGRANRB-DZGCQCFKSA-N -2 3 323.356 2.999 50 0 DFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccccc4)c(=O)c2=3)cc1C ZINC000101277662 426483776 /nfs/dbraw/zinc/48/37/76/426483776.db2.gz ABXWECWQIVEBPR-JKSUJKDBSA-N -2 3 320.352 2.801 50 0 DFAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)cc1 ZINC000101144796 426483935 /nfs/dbraw/zinc/48/39/35/426483935.db2.gz KYSYCUKZVAXRIT-HZPDHXFCSA-N -2 3 320.352 2.747 50 0 DFAAHL COc1cc([O-])cc2oc([C@@H]3CCC(=O)C(=O)C3)c([O-])c(=O)c12 ZINC000100054050 295004463 /nfs/dbraw/zinc/00/44/63/295004463.db2.gz YZEPJUSIQOJOGW-SSDOTTSWSA-N -2 3 318.281 2.584 50 0 DFAAHL Cc1cc(C)cc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)c1 ZINC000102818229 301225530 /nfs/dbraw/zinc/22/55/30/301225530.db2.gz MERWGLSTGGNABM-JKSUJKDBSA-N -2 3 320.352 2.801 50 0 DFAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1 ZINC000003884716 181052301 /nfs/dbraw/zinc/05/23/01/181052301.db2.gz DDTDMZUNVKCGKK-UHFFFAOYSA-N -2 3 321.354 2.584 50 0 DFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)c(C)c1 ZINC000005516163 181252376 /nfs/dbraw/zinc/25/23/76/181252376.db2.gz PUQHUFQOFIMHBN-UHFFFAOYSA-N -2 3 321.354 2.508 50 0 DFAAHL COc1ccc(-c2oc3cc([O-])cc([O-])c3c(=O)c2OC)cc1 ZINC000005733537 181278313 /nfs/dbraw/zinc/27/83/13/181278313.db2.gz RJCJVIFSIXKSAH-UHFFFAOYSA-N -2 3 314.293 2.888 50 0 biogenic,in-vitro DFAAHL Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2C)ccc1F ZINC000075584286 398812062 /nfs/dbraw/zinc/81/20/62/398812062.db2.gz GIDXNTFWCVXOSF-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(F)cc4)c=3c2=O)cc1 ZINC000102820437 425928780 /nfs/dbraw/zinc/92/87/80/425928780.db2.gz YVJDVBSGYHPVIT-LSDHHAIUSA-N -2 3 324.315 2.632 50 0 DFAAHL COc1c([O-])c2c(O)c(-c3ccc([O-])cc3)coc-2cc1=O ZINC000000899915 425572994 /nfs/dbraw/zinc/57/29/94/425572994.db2.gz OBBCRPUNCUPUOS-UHFFFAOYSA-N -2 3 300.266 2.585 50 0 endogenous,in-man DFAAHL Cc1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccc1C(=O)[O-] ZINC000044750165 425858128 /nfs/dbraw/zinc/85/81/28/425858128.db2.gz PJPCRMDYITYJBF-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000071281711 425984906 /nfs/dbraw/zinc/98/49/06/425984906.db2.gz RHAATIJROBDCRX-NSHDSACASA-N -2 3 315.329 2.579 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccccc2)c(C)c1C(=O)[O-] ZINC000089626544 426298913 /nfs/dbraw/zinc/29/89/13/426298913.db2.gz SSABADJNZBMVNZ-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL COCOc1ccc(C([O-])=CC(=O)c2ccccc2[O-])cc1 ZINC000100223128 426481618 /nfs/dbraw/zinc/48/16/18/426481618.db2.gz ZCDBKUORDNRCKB-UHFFFAOYSA-N -2 3 300.310 2.831 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c(C)c1 ZINC000005034819 181194476 /nfs/dbraw/zinc/19/44/76/181194476.db2.gz TYZSFHHKSSQPJU-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(F)cc1 ZINC000003227279 257267140 /nfs/dbraw/zinc/26/71/40/257267140.db2.gz MTXSWENEFRJQMW-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(F)cc4)c(=O)c2=3)cc1 ZINC000102818734 425928248 /nfs/dbraw/zinc/92/82/48/425928248.db2.gz LFRXYIPLQJNZBF-LSDHHAIUSA-N -2 3 324.315 2.632 50 0 DFAAHL COc1ccc(C([O-])=CC(=O)c2ccccc2[O-])cc1OC ZINC000000187315 425544132 /nfs/dbraw/zinc/54/41/32/425544132.db2.gz AKZVHWUIAPIMPS-UHFFFAOYSA-N -2 3 300.310 2.865 50 0 DFAAHL Cc1ccc(C=Cc2nc(C)c(CCC(=O)[O-])c(=O)[n-]2)s1 ZINC000170618837 426140703 /nfs/dbraw/zinc/14/07/03/426140703.db2.gz JRIJENORMPSTIQ-FNORWQNLSA-N -2 3 304.371 2.636 50 0 DFAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)cc1 ZINC000101144792 426483707 /nfs/dbraw/zinc/48/37/07/426483707.db2.gz KYSYCUKZVAXRIT-HOTGVXAUSA-N -2 3 320.352 2.747 50 0 DFAAHL CC(=O)[N-]C([N-]c1ncc(C)s1)(C(F)(F)F)C(F)(F)F ZINC000000978346 278078518 /nfs/dbraw/zinc/07/85/18/278078518.db2.gz WAYUQAMHURAOCK-UHFFFAOYSA-N -2 3 321.246 2.820 50 0 DFAAHL Cc1cc(F)ccc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000004660883 181133276 /nfs/dbraw/zinc/13/32/76/181133276.db2.gz MLDOZQZCBRHFLA-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)[O-])c1 ZINC000000315457 425553053 /nfs/dbraw/zinc/55/30/53/425553053.db2.gz JRNVPZSAURGQIX-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2F)cc1C ZINC000012738271 425737668 /nfs/dbraw/zinc/73/76/68/425737668.db2.gz KANGHFOFBCJORO-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL COc1c([O-])c2c([O-])cc(-c3ccccc3)oc-2c(OC)c1=O ZINC000014757486 425774233 /nfs/dbraw/zinc/77/42/33/425774233.db2.gz RBVYFSLWUBLPMG-UHFFFAOYSA-N -2 3 314.293 2.888 50 0 DFAAHL O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCC3)cc1 ZINC000007053799 333002491 /nfs/dbraw/zinc/00/24/91/333002491.db2.gz IBMDYLGDALHKMJ-UHFFFAOYSA-N -2 3 317.366 2.674 50 0 DFAAHL CC(C)(C)c1cc2c([n-]c(-c3ncc([O-])cn3)nc2=O)s1 ZINC000585137381 398435106 /nfs/dbraw/zinc/43/51/06/398435106.db2.gz WFGYAHKDQZZLLT-UHFFFAOYSA-N -2 3 302.359 2.857 50 0 DFAAHL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000003884868 181052310 /nfs/dbraw/zinc/05/23/10/181052310.db2.gz XCJFUMVQXOEQIJ-UHFFFAOYSA-N -2 3 311.746 2.839 50 0 DFAAHL COc1cc([O-])c2c(c1)oc(-c1ccc([O-])cc1)c(OC)c2=O ZINC000005732364 181278477 /nfs/dbraw/zinc/27/84/77/181278477.db2.gz BJBUTJQYZDYRMJ-UHFFFAOYSA-N -2 3 314.293 2.888 50 0 biogenic,in-vitro DFAAHL COc1cc(=O)c2c([O-])c(OC)c(-c3ccc([O-])cc3)oc-2c1 ZINC000005732364 181278479 /nfs/dbraw/zinc/27/84/79/181278479.db2.gz BJBUTJQYZDYRMJ-UHFFFAOYSA-N -2 3 314.293 2.888 50 0 biogenic,in-vitro DFAAHL COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2C)cc1 ZINC000000180272 425542579 /nfs/dbraw/zinc/54/25/79/425542579.db2.gz HYHNWTQOZOUDJW-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)cc1 ZINC000000482280 425565050 /nfs/dbraw/zinc/56/50/50/425565050.db2.gz KIUSUKXNYGTBKW-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c(C)c1 ZINC000000610918 425570152 /nfs/dbraw/zinc/57/01/52/425570152.db2.gz BFRSSWABGRHMRK-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(F)cc4)c(=O)c2=3)cc1 ZINC000033114670 425841332 /nfs/dbraw/zinc/84/13/32/425841332.db2.gz LFRXYIPLQJNZBF-CABCVRRESA-N -2 3 324.315 2.632 50 0 DFAAHL Cc1cc(C)cc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)c1 ZINC000033114704 301225279 /nfs/dbraw/zinc/22/52/79/301225279.db2.gz MERWGLSTGGNABM-HZPDHXFCSA-N -2 3 320.352 2.801 50 0 DFAAHL COc1ccc(-c2oc3cc(OC)cc(=O)c-3c([O-])c2[O-])cc1 ZINC000005733531 181278437 /nfs/dbraw/zinc/27/84/37/181278437.db2.gz KZBAXKKOXPLOBX-UHFFFAOYSA-N -2 3 314.293 2.888 50 0 biogenic,in-vitro DFAAHL COC(=O)[C@]([O-])(c1cc(Cl)c([O-])c(Cl)c1)C(F)(F)F ZINC000075250352 398793760 /nfs/dbraw/zinc/79/37/60/398793760.db2.gz ANEDCOHLDHBLAI-SECBINFHSA-N -2 3 319.062 2.622 50 0 DFAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(Cl)cc1 ZINC000019886022 182160960 /nfs/dbraw/zinc/16/09/60/182160960.db2.gz LXJYWAVEMQWCNP-UHFFFAOYSA-N -2 3 318.764 2.994 50 0 DFAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)cc1 ZINC000023109596 182347631 /nfs/dbraw/zinc/34/76/31/182347631.db2.gz KYSYCUKZVAXRIT-JKSUJKDBSA-N -2 3 320.352 2.747 50 0 DFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(F)c4)c=3c2=O)cc1 ZINC000102807403 425928158 /nfs/dbraw/zinc/92/81/58/425928158.db2.gz VURXRCDIASJSKZ-CABCVRRESA-N -2 3 324.315 2.632 50 0 DFAAHL Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000000081748 425535138 /nfs/dbraw/zinc/53/51/38/425535138.db2.gz MFUIVWQODKKIPL-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCC3)c1 ZINC000012532584 425728584 /nfs/dbraw/zinc/72/85/84/425728584.db2.gz JCIWVPRYPNLWHF-UHFFFAOYSA-N -2 3 317.366 2.674 50 0 DFAAHL Cc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000012548393 425731830 /nfs/dbraw/zinc/73/18/30/425731830.db2.gz PAMDWDIMUAXOGS-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL Cc1cc(Cc2c([O-])[nH]c(=S)[n-]c2=O)ccc1OC(C)C ZINC000013154841 425750717 /nfs/dbraw/zinc/75/07/17/425750717.db2.gz MYZQOFDZAAKNMU-UHFFFAOYSA-N -2 3 306.387 2.863 50 0 DFAAHL Cc1cccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2F)c1 ZINC000037396285 425848026 /nfs/dbraw/zinc/84/80/26/425848026.db2.gz SXPWLOPJZYAIBL-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL Cc1ccc(C=Cc2nc(C)c(CCC(=O)[O-])c(=O)[n-]2)c(C)c1 ZINC000170618833 426140258 /nfs/dbraw/zinc/14/02/58/426140258.db2.gz IGPGPAFEJPJFNV-SOFGYWHQSA-N -2 3 312.369 2.883 50 0 DFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccccc4)c(=O)c2=3)cc1C ZINC000101277668 426483756 /nfs/dbraw/zinc/48/37/56/426483756.db2.gz ABXWECWQIVEBPR-CVEARBPZSA-N -2 3 320.352 2.801 50 0 DFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)cc1F ZINC000101260373 426483922 /nfs/dbraw/zinc/48/39/22/426483922.db2.gz UPYZECDLKVFZSH-GJZGRUSLSA-N -2 3 324.315 2.632 50 0 DFAAHL COc1cccc(CN[C@H](c2ccccc2)P(=O)([O-])[O-])c1 ZINC000013016430 425746895 /nfs/dbraw/zinc/74/68/95/425746895.db2.gz VYFSWGAIMLEYJL-HNNXBMFYSA-N -2 3 307.286 2.661 50 0 DFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)c(F)c1 ZINC000013349066 425753749 /nfs/dbraw/zinc/75/37/49/425753749.db2.gz HEFRWXMQRAKHKH-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL COc1cc(/C=C/c2ncc(C(=O)[O-])s2)cc(OC)c1[O-] ZINC000170617653 426140061 /nfs/dbraw/zinc/14/00/61/426140061.db2.gz UONZZSFNRRXNID-ONEGZZNKSA-N -2 3 307.327 2.735 50 0 DFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccccc4)c(=O)c2=3)cc1C ZINC000101277665 426483888 /nfs/dbraw/zinc/48/38/88/426483888.db2.gz ABXWECWQIVEBPR-HOTGVXAUSA-N -2 3 320.352 2.801 50 0 DFAAHL O=c1cc(-c2cc3ccc([O-])cc3oc2=O)c2ccc([O-])cc2o1 ZINC000002159383 280392845 /nfs/dbraw/zinc/39/28/45/280392845.db2.gz GMLZQCDQMOUUIC-UHFFFAOYSA-N -2 3 322.272 2.978 50 0 DFAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1 ZINC000005516106 181252348 /nfs/dbraw/zinc/25/23/48/181252348.db2.gz LVYZBMSKSUSWBQ-UHFFFAOYSA-N -2 3 305.355 2.748 50 0 DFAAHL COC(=O)[C@@]([O-])(c1cc(Cl)c([O-])c(Cl)c1)C(F)(F)F ZINC000075250351 398793842 /nfs/dbraw/zinc/79/38/42/398793842.db2.gz ANEDCOHLDHBLAI-VIFPVBQESA-N -2 3 319.062 2.622 50 0 DFAAHL [O-]c1ccc(Cl)cc1C1=NO[C@@]([O-])(C(F)(F)C(F)F)C1 ZINC000001409892 425580046 /nfs/dbraw/zinc/58/00/46/425580046.db2.gz JHEOBXGCBPMZTL-SNVBAGLBSA-N -2 3 313.634 2.759 50 0 DFAAHL COc1cccc(CN[C@@H](c2ccccc2)P(=O)([O-])[O-])c1 ZINC000013016428 425747350 /nfs/dbraw/zinc/74/73/50/425747350.db2.gz VYFSWGAIMLEYJL-OAHLLOKOSA-N -2 3 307.286 2.661 50 0 DFAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C(=O)[O-] ZINC000071837523 425994820 /nfs/dbraw/zinc/99/48/20/425994820.db2.gz FDQOSZQUCGULIJ-UHFFFAOYSA-N -2 3 321.354 2.584 50 0 DFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccccc4)c(=O)c2=3)cc1F ZINC000101277674 426484016 /nfs/dbraw/zinc/48/40/16/426484016.db2.gz PWOOGKIYSGUCPQ-GJZGRUSLSA-N -2 3 324.315 2.632 50 0 DFAAHL CNC(=S)[N-]N=c1[n-]c2ccccc2nc1-c1ccccc1 ZINC000000176689 277262646 /nfs/dbraw/zinc/26/26/46/277262646.db2.gz CKAIHLQAPXJPIG-UHFFFAOYSA-N -2 3 309.398 2.718 50 0 DFAAHL Cc1cccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c1C ZINC000007053070 333002541 /nfs/dbraw/zinc/00/25/41/333002541.db2.gz OJZCUZIUTZMKTQ-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL C[C@H]1CCc2c(sc3[n-]c(-c4ncc([O-])cn4)nc(=O)c23)C1 ZINC000585137091 398435225 /nfs/dbraw/zinc/43/52/25/398435225.db2.gz HTRUUMLANFVWSV-ZETCQYMHSA-N -2 3 314.370 2.684 50 0 DFAAHL Cc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc(F)cc4)c(=O)c2=3)c1 ZINC000102818644 425928380 /nfs/dbraw/zinc/92/83/80/425928380.db2.gz UGIUQHPGDVQTFR-LSDHHAIUSA-N -2 3 324.315 2.632 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1C ZINC000007053730 425634330 /nfs/dbraw/zinc/63/43/30/425634330.db2.gz UOSHAQGJUYKEDQ-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1C ZINC000032585672 425839068 /nfs/dbraw/zinc/83/90/68/425839068.db2.gz PKWYVNKGQFWVHP-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2C(=O)[O-])cc1C ZINC000033047675 425841061 /nfs/dbraw/zinc/84/10/61/425841061.db2.gz FDKADOFRLAUJSY-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)cc1C ZINC000033274050 425841751 /nfs/dbraw/zinc/84/17/51/425841751.db2.gz FSFAWQJDKUSEKQ-JKSUJKDBSA-N -2 3 320.352 2.801 50 0 DFAAHL CCn1c2ccccc2c([O-])c(C(=O)Nc2ccccc2[O-])c1=O ZINC000100483291 426482038 /nfs/dbraw/zinc/48/20/38/426482038.db2.gz RIKUKGBZSHDUPL-UHFFFAOYSA-N -2 3 324.336 2.685 50 0 DFAAHL CCc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1 ZINC000005516107 181252277 /nfs/dbraw/zinc/25/22/77/181252277.db2.gz ZIVWVCKVTNSBDL-UHFFFAOYSA-N -2 3 305.355 2.748 50 0 DFAAHL O=c1[n-]c(-c2ccccc2[O-])nc2c1Cc1cc(F)ccc1O2 ZINC000006748539 285194035 /nfs/dbraw/zinc/19/40/35/285194035.db2.gz DAGAMZICCVDGRX-UHFFFAOYSA-N -2 3 310.284 2.978 50 0 DFAAHL O=C(NCc1ncccc1[O-])c1cc(Cl)c([O-])c(Cl)c1 ZINC000408515343 257256171 /nfs/dbraw/zinc/25/61/71/257256171.db2.gz PJRYCOXWUMLJSL-UHFFFAOYSA-N -2 3 313.140 2.730 50 0 DFAAHL Cc1cccc(-n2[n-][n-]c3c(=O)n(-c4ccc(F)cc4)c(=O)c2=3)c1 ZINC000102818648 425928067 /nfs/dbraw/zinc/92/80/67/425928067.db2.gz UGIUQHPGDVQTFR-GJZGRUSLSA-N -2 3 324.315 2.632 50 0 DFAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1Cl ZINC000000973525 425573331 /nfs/dbraw/zinc/57/33/31/425573331.db2.gz NYYIMASMORCCPX-UHFFFAOYSA-N -2 3 318.764 2.994 50 0 DFAAHL O=C([O-])CO[N-]C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002572682 425597358 /nfs/dbraw/zinc/59/73/58/425597358.db2.gz XQLJEKGEUGUEJZ-UHFFFAOYSA-N -2 3 313.309 2.541 50 0 DFAAHL CSc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000007745962 425650378 /nfs/dbraw/zinc/65/03/78/425650378.db2.gz ZQWGSWHMERGFKR-UHFFFAOYSA-N -2 3 323.395 2.908 50 0 DFAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c1 ZINC000007056383 425635687 /nfs/dbraw/zinc/63/56/87/425635687.db2.gz UGHVGDVHFOZQBQ-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2C)cc1 ZINC000014097276 425766131 /nfs/dbraw/zinc/76/61/31/425766131.db2.gz YGVIBVNVFQYAEF-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL COc1cc([O-])c(C(=O)C=C([O-])c2ccccc2)c(OC)c1 ZINC000100501178 426482854 /nfs/dbraw/zinc/48/28/54/426482854.db2.gz RNHMENCCVPUKOB-UHFFFAOYSA-N -2 3 300.310 2.865 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2C(=O)[O-])cc1 ZINC000021791028 182289365 /nfs/dbraw/zinc/28/93/65/182289365.db2.gz JRPSYLRNWCYQPX-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL CN(C)c1ccc(NC(=O)c2c([O-])[n-]c3ccccc3c2=O)cc1 ZINC000064965655 425902245 /nfs/dbraw/zinc/90/22/45/425902245.db2.gz JFFHYWKGVBDBOO-UHFFFAOYSA-N -2 3 323.352 2.552 50 0 DFAAHL COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cc1 ZINC000000386175 425557262 /nfs/dbraw/zinc/55/72/62/425557262.db2.gz ITRVSHJNWDCFIU-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL CCn1c([O-])c(C(=O)Nc2cccc([O-])c2)c(=O)c2ccccc21 ZINC000001240992 425576216 /nfs/dbraw/zinc/57/62/16/425576216.db2.gz 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ZINC000033114669 425841256 /nfs/dbraw/zinc/84/12/56/425841256.db2.gz UGIUQHPGDVQTFR-CABCVRRESA-N -2 3 324.315 2.632 50 0 DFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(F)cc4)c=3c2=O)cc1 ZINC000033274039 425841800 /nfs/dbraw/zinc/84/18/00/425841800.db2.gz YVJDVBSGYHPVIT-HUUCEWRRSA-N -2 3 324.315 2.632 50 0 DFAAHL O=C([O-])CNc1cc(-c2ccc([O-])cc2F)c2cc[nH]c2n1 ZINC000072127456 191043825 /nfs/dbraw/zinc/04/38/25/191043825.db2.gz WVCLUFBJENBCJG-UHFFFAOYSA-N -2 3 301.277 2.571 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)[O-] ZINC000003855842 181050047 /nfs/dbraw/zinc/05/00/47/181050047.db2.gz SPBLHUREKJUSCT-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL CCOc1ccc(NC(=O)c2c([O-])[n-]c3ccccc3c2=O)cc1 ZINC000018143623 182094357 /nfs/dbraw/zinc/09/43/57/182094357.db2.gz ATRGAWHQGPCKRB-UHFFFAOYSA-N -2 3 324.336 2.885 50 0 DFAAHL Cc1nn(C(C)C)c(C)c1[N-]S(=O)(=O)c1cc(C)ccc1[O-] ZINC000057119265 184027298 /nfs/dbraw/zinc/02/72/98/184027298.db2.gz APYOYYCKFHLJSU-UHFFFAOYSA-N -2 3 323.418 2.896 50 0 DFAAHL O=P([O-])([O-])[C@@H](NCCc1ccc(F)cc1)c1ccccc1 ZINC000013004727 425746824 /nfs/dbraw/zinc/74/68/24/425746824.db2.gz QUCSEHLKPFQEHP-OAHLLOKOSA-N -2 3 309.277 2.834 50 0 DFAAHL COc1cc(C=C2SC(=S)[N-]C2=O)c([N+](=O)[O-])cc1[O-] ZINC000008778446 398374328 /nfs/dbraw/zinc/37/43/28/398374328.db2.gz DGVGMCSFINPWJC-OQFOIZHKSA-N -2 3 312.328 2.638 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1C ZINC000003290398 181000851 /nfs/dbraw/zinc/00/08/51/181000851.db2.gz UDOLHJCSMMGKDG-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1C ZINC000006706748 181375201 /nfs/dbraw/zinc/37/52/01/181375201.db2.gz YBZAIUMRPHGCLV-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL Cc1ccc(F)c([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1 ZINC000007428522 181465446 /nfs/dbraw/zinc/46/54/46/181465446.db2.gz DDBWJPMVFHTDDX-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL Cc1ccc([N-]S(=O)(=O)c2cc(C)ccc2[O-])c(C(=O)[O-])c1 ZINC000058368529 425897922 /nfs/dbraw/zinc/89/79/22/425897922.db2.gz 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/nfs/dbraw/zinc/89/44/89/425894489.db2.gz WYXHDBGZIZQGKX-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(F)cc4)c(=O)c2=3)cc1 ZINC000102818739 425928317 /nfs/dbraw/zinc/92/83/17/425928317.db2.gz LFRXYIPLQJNZBF-HUUCEWRRSA-N -2 3 324.315 2.632 50 0 DFAAHL CC(=O)c1cc(Br)c([O-])c(Br)c1[O-] ZINC000000437543 425560144 /nfs/dbraw/zinc/56/01/44/425560144.db2.gz AXKQYRSCSPGWBY-UHFFFAOYSA-N -2 3 309.941 2.825 50 0 DFAAHL O=S(=O)([N-]c1cccc2cccnc21)c1ccccc1[O-] ZINC000001233330 425576813 /nfs/dbraw/zinc/57/68/13/425576813.db2.gz JUAGSUBXSCUKRO-UHFFFAOYSA-N -2 3 300.339 2.741 50 0 DFAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)[O-] ZINC000045945878 425863330 /nfs/dbraw/zinc/86/33/30/425863330.db2.gz MEWWBUIWVWDESX-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C(=O)[O-])cc1 ZINC000046056055 425863910 /nfs/dbraw/zinc/86/39/10/425863910.db2.gz RDWZJPBZAJIUBJ-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)cc1C ZINC000101277727 426483853 /nfs/dbraw/zinc/48/38/53/426483853.db2.gz FSFAWQJDKUSEKQ-HZPDHXFCSA-N -2 3 320.352 2.801 50 0 DFAAHL COc1ccc(-c2oc3cc([O-])cc([O-])c3c(=O)c2O)cc1 ZINC000006411540 181338736 /nfs/dbraw/zinc/33/87/36/181338736.db2.gz SQFSKOYWJBQGKQ-UHFFFAOYSA-N -2 3 300.266 2.585 50 0 endogenous,in-man DFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c(C)c1 ZINC000006697929 181371446 /nfs/dbraw/zinc/37/14/46/181371446.db2.gz QMJDXJYZPHTKFW-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL CCC[C@]1(C(=O)[O-])CCCN(C(=O)c2cc(C)ccc2[O-])C1 ZINC000091997269 193138026 /nfs/dbraw/zinc/13/80/26/193138026.db2.gz XHABJMLAKVJSHK-KRWDZBQOSA-N -2 3 305.374 2.808 50 0 DFAAHL O=C([N-]c1nonc1[N-]C(=O)c1cccs1)c1cccs1 ZINC000002491704 425594616 /nfs/dbraw/zinc/59/46/16/425594616.db2.gz AHRBKBXOQPIVAV-UHFFFAOYSA-N -2 3 320.355 2.697 50 0 DFAAHL O=C(Nc1ccc(Cl)cn1)c1c([O-])[n-]c2ccccc2c1=O ZINC000017029255 425786721 /nfs/dbraw/zinc/78/67/21/425786721.db2.gz HKOBSFLJUJRYHR-UHFFFAOYSA-N -2 3 315.716 2.534 50 0 DFAAHL Cc1ccc(F)c([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)c1 ZINC000013349151 425753572 /nfs/dbraw/zinc/75/35/72/425753572.db2.gz OYOPZBGPHDVKRM-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2)cc1C(=O)[O-] ZINC000037246301 425847791 /nfs/dbraw/zinc/84/77/91/425847791.db2.gz JJCQIVDDSZNCFU-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C(=O)[O-])cc1 ZINC000020563435 182232542 /nfs/dbraw/zinc/23/25/42/182232542.db2.gz CNRWBNLSXKROBC-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2C)c(C(=O)[O-])c1 ZINC000058357533 184109049 /nfs/dbraw/zinc/10/90/49/184109049.db2.gz VVMHSYMXIUFZJI-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(C)c1 ZINC000055548543 425893991 /nfs/dbraw/zinc/89/39/91/425893991.db2.gz TUCHYKLDIJKJAB-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(F)c4)c=3c2=O)cc1 ZINC000102807400 425928522 /nfs/dbraw/zinc/92/85/22/425928522.db2.gz VURXRCDIASJSKZ-GJZGRUSLSA-N -2 3 324.315 2.632 50 0 DFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cc1 ZINC000003194437 425611734 /nfs/dbraw/zinc/61/17/34/425611734.db2.gz CSXANMDCODNXIY-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000003208123 425611983 /nfs/dbraw/zinc/61/19/83/425611983.db2.gz CLSQZYJXLKEAAT-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL CCOc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1 ZINC000003208031 425612513 /nfs/dbraw/zinc/61/25/13/425612513.db2.gz AMUDGRXNCHTVTA-UHFFFAOYSA-N -2 3 321.354 2.584 50 0 DFAAHL Cc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(F)cc1C ZINC000012526280 425729381 /nfs/dbraw/zinc/72/93/81/425729381.db2.gz OWXXLOGMASYLQC-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL O=P([O-])([O-])[C@@H](NCCc1cccc(F)c1)c1ccsc1 ZINC000013004731 425746971 /nfs/dbraw/zinc/74/69/71/425746971.db2.gz PBHFJCLASNJAFR-CYBMUJFWSA-N -2 3 315.306 2.896 50 0 DFAAHL CC(C)COc1ccc(Cc2c([O-])[nH]c(=S)[n-]c2=O)cc1 ZINC000013562549 425757767 /nfs/dbraw/zinc/75/77/67/425757767.db2.gz HNSUXVPRUHXOOQ-UHFFFAOYSA-N -2 3 306.387 2.802 50 0 DFAAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(F)c(C(=O)[O-])c2)c1 ZINC000032754967 425839743 /nfs/dbraw/zinc/83/97/43/425839743.db2.gz NYBZEHVRKNLLLH-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2C(=O)[O-])c(C)c1 ZINC000033047678 425841133 /nfs/dbraw/zinc/84/11/33/425841133.db2.gz HXJJGFHIQCIRLK-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL Cc1[n-][nH]c(=O)c1C(c1c[nH]c2ccccc21)c1c(C)[n-][nH]c1=O ZINC000103639039 425953677 /nfs/dbraw/zinc/95/36/77/425953677.db2.gz ROKYWDNNGRANRB-UKRRQHHQSA-N -2 3 323.356 2.999 50 0 DFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)cc1F ZINC000101260378 426483939 /nfs/dbraw/zinc/48/39/39/426483939.db2.gz UPYZECDLKVFZSH-HUUCEWRRSA-N -2 3 324.315 2.632 50 0 DFAAHL Cc1[n-][nH]c(=O)c1C(c1c[nH]c2ccccc21)c1c(C)[n-][nH]c1=O ZINC000004147139 302531635 /nfs/dbraw/zinc/53/16/35/302531635.db2.gz NPRJPPHJWXWTJU-UHFFFAOYSA-N -2 3 323.356 2.822 50 0 DFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(F)cc4)c=3c2=O)cc1 ZINC000102820434 185422472 /nfs/dbraw/zinc/42/24/72/185422472.db2.gz YVJDVBSGYHPVIT-GJZGRUSLSA-N -2 3 324.315 2.632 50 0 DFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)cc1F ZINC000023125657 182349146 /nfs/dbraw/zinc/34/91/46/182349146.db2.gz UPYZECDLKVFZSH-LSDHHAIUSA-N -2 3 324.315 2.632 50 0 DFAAHL Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1C ZINC000000582174 425569909 /nfs/dbraw/zinc/56/99/09/425569909.db2.gz ZSGFYVUXTDCCRN-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL COc1cc([O-])c2c(=O)cc(-c3ccccc3[O-])oc2c1OC ZINC000002392262 425592949 /nfs/dbraw/zinc/59/29/49/425592949.db2.gz CZRGNFVQUYWGKP-UHFFFAOYSA-N -2 3 314.293 2.888 50 0 biogenic,in-vitro DFAAHL COc1cc(=O)c2c([O-])cc(-c3ccccc3[O-])oc-2c1OC ZINC000002392262 425592952 /nfs/dbraw/zinc/59/29/52/425592952.db2.gz CZRGNFVQUYWGKP-UHFFFAOYSA-N -2 3 314.293 2.888 50 0 biogenic,in-vitro DFAAHL O=C([O-])/C=C/c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000013345521 425752908 /nfs/dbraw/zinc/75/29/08/425752908.db2.gz HONADMHLYBDITR-JXMROGBWSA-N -2 3 321.329 2.724 50 0 DFAAHL COc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C(=O)[O-])cc1 ZINC000013464550 425755108 /nfs/dbraw/zinc/75/51/08/425755108.db2.gz VRMHRGXTODOYGN-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL Cc1cc(C)cc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)c1 ZINC000102818228 301225461 /nfs/dbraw/zinc/22/54/61/301225461.db2.gz MERWGLSTGGNABM-CVEARBPZSA-N -2 3 320.352 2.801 50 0 DFAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(C)c2)cc1 ZINC000066290495 425903496 /nfs/dbraw/zinc/90/34/96/425903496.db2.gz BVGRBQXHYZAWBY-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(C)c1 ZINC000007783361 425653176 /nfs/dbraw/zinc/65/31/76/425653176.db2.gz AKCMMSBSSNEQMM-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)c1C ZINC000003246561 425612755 /nfs/dbraw/zinc/61/27/55/425612755.db2.gz UMBQCIPJSTZQSQ-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2C)cc1 ZINC000014097281 425766352 /nfs/dbraw/zinc/76/63/52/425766352.db2.gz BOCZVBZQKGFIRW-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL CCc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1F ZINC000045945754 425863526 /nfs/dbraw/zinc/86/35/26/425863526.db2.gz IIESVZPMNHQRKL-UHFFFAOYSA-N -2 3 323.345 2.887 50 0 DFAAHL O=S(=O)(C=Cc1ccccc1)[N-]c1cc(C(F)(F)F)[n-]n1 ZINC000098059570 426477406 /nfs/dbraw/zinc/47/74/06/426477406.db2.gz IWDMYJVUBJSGEZ-SREVYHEPSA-N -2 3 317.292 2.841 50 0 DFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)cc1C ZINC000101277721 426483741 /nfs/dbraw/zinc/48/37/41/426483741.db2.gz FSFAWQJDKUSEKQ-HOTGVXAUSA-N -2 3 320.352 2.801 50 0 DFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccccc4)c(=O)c2=3)cc1F ZINC000101277678 426483882 /nfs/dbraw/zinc/48/38/82/426483882.db2.gz PWOOGKIYSGUCPQ-CABCVRRESA-N -2 3 324.315 2.632 50 0 DFAAHL CC(C)(O)CCc1c(O)cc([O-])c(C(=O)c2ccccc2)c1[O-] ZINC000087493100 185226768 /nfs/dbraw/zinc/22/67/68/185226768.db2.gz WBIQLKREZMXFIJ-UHFFFAOYSA-N -2 3 316.353 2.738 50 0 DFAAHL CCC[C@@]1(C(=O)[O-])CCCN(C(=O)c2cc(C)ccc2[O-])C1 ZINC000091997270 193138032 /nfs/dbraw/zinc/13/80/32/193138032.db2.gz XHABJMLAKVJSHK-QGZVFWFLSA-N -2 3 305.374 2.808 50 0 DFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(F)cc4)c(=O)c2=3)cc1 ZINC000102818737 425927893 /nfs/dbraw/zinc/92/78/93/425927893.db2.gz LFRXYIPLQJNZBF-GJZGRUSLSA-N -2 3 324.315 2.632 50 0 DFAAHL CC(=O)c1ccc(NC(=O)c2c([O-])[n-]c3ccccc3c2=O)cc1 ZINC000000429950 425560667 /nfs/dbraw/zinc/56/06/67/425560667.db2.gz CKFJNNLLEOYKPV-UHFFFAOYSA-N -2 3 322.320 2.689 50 0 DFAAHL CCC(=O)[N-]C([N-]c1cc(C)on1)(C(F)(F)F)C(F)(F)F ZINC000001234388 425576926 /nfs/dbraw/zinc/57/69/26/425576926.db2.gz CUTGNEMLXISGIL-UHFFFAOYSA-N -2 3 319.205 2.742 50 0 DFAAHL Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)c1 ZINC000003208019 425612296 /nfs/dbraw/zinc/61/22/96/425612296.db2.gz WDJDIFVXFRWXCU-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL CCCOc1ccc(Cc2c([O-])[nH]c(=S)[n-]c2=O)cc1C ZINC000012650944 425734605 /nfs/dbraw/zinc/73/46/05/425734605.db2.gz JUYMVPSYVXCQLO-UHFFFAOYSA-N -2 3 306.387 2.865 50 0 DFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cc1C ZINC000007053193 333172019 /nfs/dbraw/zinc/17/20/19/333172019.db2.gz GRKHISPMCDXRLK-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c1 ZINC000003855723 181049687 /nfs/dbraw/zinc/04/96/87/181049687.db2.gz MGFQTAXIYWVXQN-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(O)c2)c(C)c1 ZINC000005234574 181218960 /nfs/dbraw/zinc/21/89/60/181218960.db2.gz ALOKYOYDCUMHCQ-UHFFFAOYSA-N -2 3 321.354 2.508 50 0 DFAAHL O=C([O-])c1ccc(F)c([N-]S(=O)(=O)/C=C/c2ccccc2)c1 ZINC000024432860 182380311 /nfs/dbraw/zinc/38/03/11/182380311.db2.gz CXIAYRCVANQFEV-CMDGGOBGSA-N -2 3 321.329 2.937 50 0 DFAAHL CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2F)cc1 ZINC000024433352 182380653 /nfs/dbraw/zinc/38/06/53/182380653.db2.gz RCAUGGMDORUFSZ-UHFFFAOYSA-N -2 3 323.345 2.887 50 0 DFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccc(F)cc4)c=3c2=O)cc1 ZINC000102820436 425928824 /nfs/dbraw/zinc/92/88/24/425928824.db2.gz YVJDVBSGYHPVIT-CABCVRRESA-N -2 3 324.315 2.632 50 0 DFAAHL Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)c(C)c1 ZINC000003166616 425610421 /nfs/dbraw/zinc/61/04/21/425610421.db2.gz GZLDBGHYWJNKQX-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL COc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc(O)cc1 ZINC000005732268 425625693 /nfs/dbraw/zinc/62/56/93/425625693.db2.gz VJJZJBUCDWKPLC-UHFFFAOYSA-N -2 3 300.266 2.585 50 0 biogenic,in-vivo DFAAHL COc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc([O-])cc1 ZINC000005732268 425625697 /nfs/dbraw/zinc/62/56/97/425625697.db2.gz VJJZJBUCDWKPLC-UHFFFAOYSA-N -3 3 300.266 2.585 50 0 biogenic,in-vivo DFAAHL O=P([O-])([O-])[C@H](NCCc1ccc(F)cc1)c1ccccc1 ZINC000013004728 425746388 /nfs/dbraw/zinc/74/63/88/425746388.db2.gz QUCSEHLKPFQEHP-HNNXBMFYSA-N -2 3 309.277 2.834 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2C)cc1 ZINC000013059810 425747005 /nfs/dbraw/zinc/74/70/05/425747005.db2.gz UUQWEXVSLMASAP-UHFFFAOYSA-N -2 3 305.355 2.802 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2C)cc1C(=O)[O-] ZINC000013349693 425753189 /nfs/dbraw/zinc/75/31/89/425753189.db2.gz WLUOVJVRPMKNEW-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL O=C([N-]c1nnc(C2CC2)s1)c1cc(F)c(F)c([O-])c1F ZINC000097112448 426450852 /nfs/dbraw/zinc/45/08/52/426450852.db2.gz OIMWFKFVNCEKBJ-UHFFFAOYSA-N -2 3 315.276 2.791 50 0 DFAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccccc4)c(=O)c2=3)cc1F ZINC000101277671 426483876 /nfs/dbraw/zinc/48/38/76/426483876.db2.gz PWOOGKIYSGUCPQ-LSDHHAIUSA-N -2 3 324.315 2.632 50 0 DFAAHL CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1 ZINC000003226359 262532826 /nfs/dbraw/zinc/53/28/26/262532826.db2.gz PUQZOLRUQHQNPD-UHFFFAOYSA-N -2 3 321.354 2.584 50 0 DFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(F)c4)c=3c2=O)cc1 ZINC000102807407 425927941 /nfs/dbraw/zinc/92/79/41/425927941.db2.gz VURXRCDIASJSKZ-LSDHHAIUSA-N -2 3 324.315 2.632 50 0 DFAAHL Cc1ccc(F)c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)c1 ZINC000007708680 425651140 /nfs/dbraw/zinc/65/11/40/425651140.db2.gz UWUUKPQLMVWURZ-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL COc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1C(=O)[O-] ZINC000016623347 425785466 /nfs/dbraw/zinc/78/54/66/425785466.db2.gz ALMSILBDSZTUJX-UHFFFAOYSA-N -2 3 321.354 2.503 50 0 DFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(F)c4)c=3c2=O)cc1 ZINC000033114638 425841326 /nfs/dbraw/zinc/84/13/26/425841326.db2.gz VURXRCDIASJSKZ-HUUCEWRRSA-N -2 3 324.315 2.632 50 0 DFAAHL O=C([N-]c1n[n-]c(C(F)(F)F)n1)c1cc(-c2ccccc2)on1 ZINC000050603781 425882076 /nfs/dbraw/zinc/88/20/76/425882076.db2.gz PMVQSHKMNBIZLB-UHFFFAOYSA-N -2 3 323.234 2.731 50 0 DFAAHL Cc1c([O-])c2c([O-])c3c(oc-2cc1=O)[C@@H](O)Oc1ccccc1-3 ZINC000013378574 280250257 /nfs/dbraw/zinc/25/02/57/280250257.db2.gz YVVDYYFGAWQOGB-KRWDZBQOSA-N -2 3 312.277 2.563 50 0 biogenic,in-vitro DFAAHL Cc1cc(C)cc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)c1 ZINC000102818226 301225438 /nfs/dbraw/zinc/22/54/38/301225438.db2.gz MERWGLSTGGNABM-HOTGVXAUSA-N -2 3 320.352 2.801 50 0 DFAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(/C=C\C(=O)[O-])cc2)cc1 ZINC000056688335 601317310 /nfs/dbraw/zinc/31/73/10/601317310.db2.gz JUVAAHHXDZAZDW-WDZFZDKYSA-N -2 3 317.366 2.894 50 0 DFAAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2F)c1 ZINC000024432890 182380215 /nfs/dbraw/zinc/38/02/15/182380215.db2.gz MCXPVRXWOIRXQZ-UHFFFAOYSA-N -2 3 323.345 2.942 50 0 DFAAHL O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000000078885 425534424 /nfs/dbraw/zinc/53/44/24/425534424.db2.gz LLFIQYXNGCVXBN-UHFFFAOYSA-N -2 3 311.746 2.839 50 0 DFAAHL Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)c(F)c1 ZINC000013345966 425752948 /nfs/dbraw/zinc/75/29/48/425752948.db2.gz PXQIOANUAPZUHY-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL O=C([O-])c1ccccc1CC(=O)Nc1cc(Cl)ccc1[O-] ZINC000071284058 425984883 /nfs/dbraw/zinc/98/48/83/425984883.db2.gz RVTCZQFOODMLJU-UHFFFAOYSA-N -2 3 305.717 2.925 50 0 DFAAHL COc1cc([N-]S(=O)(=O)c2cc(C)ccc2[O-])cc(OC)c1 ZINC000089624121 426298652 /nfs/dbraw/zinc/29/86/52/426298652.db2.gz FUHKWSPIVMADAE-UHFFFAOYSA-N -2 3 323.370 2.519 50 0 DFAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4ccccc4)c=3c2=O)cc1F ZINC000101260375 426483866 /nfs/dbraw/zinc/48/38/66/426483866.db2.gz UPYZECDLKVFZSH-CABCVRRESA-N -2 3 324.315 2.632 50 0 DFAAHL CC(=O)[N-]C([N-]c1nccs1)(C(F)(F)F)C(F)(F)F ZINC000001049946 278078467 /nfs/dbraw/zinc/07/84/67/278078467.db2.gz DESBXVSHODGKMS-UHFFFAOYSA-N -2 3 307.219 2.512 50 0 DFAAHL Cc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000003223071 180993204 /nfs/dbraw/zinc/99/32/04/180993204.db2.gz WBGLGLQACUHDSW-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL COc1ccc(-c2coc3cc([O-])cc([O-])c3c2=O)cc1OC ZINC000006556076 181354313 /nfs/dbraw/zinc/35/43/13/181354313.db2.gz KRJPWSDKKBLTLE-UHFFFAOYSA-N -2 3 314.293 2.888 50 0 DFAAHL CCOC(=O)c1ccc(-c2coc3cc([O-])cc([O-])c3c2=O)o1 ZINC000000042249 425531681 /nfs/dbraw/zinc/53/16/81/425531681.db2.gz SEIGKBPYCQBCBJ-UHFFFAOYSA-N -2 3 316.265 2.641 50 0 DFAAHL Cc1ccc(S(=O)(=O)[N-]c2c(F)cccc2C(=O)[O-])cc1 ZINC000016623035 425784556 /nfs/dbraw/zinc/78/45/56/425784556.db2.gz GQNIHZMHZLZOBZ-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL Cc1[n-][nH]c(=O)c1C(c1c[nH]c2ccccc21)c1c(C)[n-][nH]c1=O ZINC000103639032 425953797 /nfs/dbraw/zinc/95/37/97/425953797.db2.gz ROKYWDNNGRANRB-HIFRSBDPSA-N -2 3 323.356 2.999 50 0 DFAAHL COc1ccc(C([O-])=CC(=O)c2cc(OC)ccc2[O-])cc1 ZINC000100499179 426482622 /nfs/dbraw/zinc/48/26/22/426482622.db2.gz XYNCIFPRLWJQBH-UHFFFAOYSA-N -2 3 300.310 2.865 50 0 DFAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1 ZINC000007052946 333002514 /nfs/dbraw/zinc/00/25/14/333002514.db2.gz SEYGVGVXQODIOW-UHFFFAOYSA-N -2 3 309.318 2.633 50 0 DFAAHL