smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([C@@H]2[C@@H](C(=O)[O-])c3cc(OC)c(OC)cc3C(=O)N2C)cc(Br)c1[O-] ZINC000002455966 194161284 /nfs/dbraw/zinc/16/12/84/194161284.db2.gz GNWIGQNBLCWGST-DLBZAZTESA-N -2 3 466.284 3.176 50 0 JGAAHL COc1ccc([N-]S(=O)(=O)c2ccc(OC)c(S(=O)(=O)[N-]c3ccc(OC)cc3)c2)cc1 ZINC000003087905 194224623 /nfs/dbraw/zinc/22/46/23/194224623.db2.gz WJRSVCLVBUQFEG-UHFFFAOYSA-N -2 3 478.548 3.314 50 0 JGAAHL CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1[O-] ZINC000003240975 194248289 /nfs/dbraw/zinc/24/82/89/194248289.db2.gz VWSKPCSBTMNNOX-UHFFFAOYSA-N -2 3 498.557 3.407 50 0 JGAAHL CN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccccc4Cl)ccc3n2)CC1 ZINC000096493313 130106785 /nfs/dbraw/zinc/10/67/85/130106785.db2.gz BLVZGMOIXJJERJ-UHFFFAOYSA-N -2 3 460.943 3.139 50 0 JGAAHL O=C1[N-]C(=O)c2cc(S(=O)(=O)[N-]c3ccc(I)cc3)cc3cccc1c32 ZINC000002841858 554373324 /nfs/dbraw/zinc/37/33/24/554373324.db2.gz VSEDTOYPPLRRSW-UHFFFAOYSA-N -2 3 478.267 3.129 50 0 JGAAHL COc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCCC[C@H]4C)c(=O)c3c2)c1 ZINC000008813773 554696245 /nfs/dbraw/zinc/69/62/45/554696245.db2.gz LXHHGVRYCUVPRU-OAHLLOKOSA-N -2 3 455.536 3.352 50 0 JGAAHL COc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N4CCCC[C@H]4C)c([O-])c3c2)c1 ZINC000008813773 554696248 /nfs/dbraw/zinc/69/62/48/554696248.db2.gz LXHHGVRYCUVPRU-OAHLLOKOSA-N -2 3 455.536 3.352 50 0 JGAAHL CN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000014372432 555800633 /nfs/dbraw/zinc/80/06/33/555800633.db2.gz VMWNWFZBDXMWIJ-UHFFFAOYSA-N -2 3 460.562 3.119 50 0 JGAAHL CCOc1ccc(-n2c([O-])c([C@H]3NCCc4cc(OC)c(OC)cc43)c(=O)[n-]c2=S)cc1 ZINC000017015664 556204302 /nfs/dbraw/zinc/20/43/02/556204302.db2.gz CWIJRQLLXRPHTF-FQEVSTJZSA-N -2 3 455.536 3.252 50 0 JGAAHL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2C(=O)[O-])CC1 ZINC000032961626 556578388 /nfs/dbraw/zinc/57/83/88/556578388.db2.gz NDZXYBSIWIBWNT-UHFFFAOYSA-N -2 3 475.567 3.389 50 0 JGAAHL O=C(NC[C@@H]1CCCO1)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O ZINC000006181428 562937020 /nfs/dbraw/zinc/93/70/20/562937020.db2.gz KXQDUKJSVJJBBK-HNNXBMFYSA-N -2 3 495.479 3.257 50 0 JGAAHL O=C(NC[C@@H]1CCCO1)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-] ZINC000006181428 562937021 /nfs/dbraw/zinc/93/70/21/562937021.db2.gz KXQDUKJSVJJBBK-HNNXBMFYSA-N -2 3 495.479 3.257 50 0 JGAAHL CCCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cccc(F)c4)ccc3n2)CC1 ZINC000032985243 569608336 /nfs/dbraw/zinc/60/83/36/569608336.db2.gz CSBWZUBUUAAHOH-UHFFFAOYSA-N -2 3 472.542 3.405 50 0 JGAAHL Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(C)CC3)cc(C(=O)[O-])c2c1 ZINC000032985279 569608432 /nfs/dbraw/zinc/60/84/32/569608432.db2.gz WQMQJVXQWFXAON-UHFFFAOYSA-N -2 3 474.970 3.447 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000100078479 569752525 /nfs/dbraw/zinc/75/25/25/569752525.db2.gz GPRZUDZLBAQJKJ-NVXWUHKLSA-N -2 3 476.714 3.400 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccccc3Cl)c(=O)c1-2 ZINC000100737354 569768303 /nfs/dbraw/zinc/76/83/03/569768303.db2.gz YGBTZOLEGPOZQC-DOTOQJQBSA-N -2 3 476.714 3.400 50 0 JGAAHL Cn1c2ccccc2c([C@H](C(=O)[O-])N2CCN(CCOc3ccc(Cl)cc3)CC2)c1C(=O)[O-] ZINC000036354837 569771819 /nfs/dbraw/zinc/77/18/19/569771819.db2.gz ZBUWWGCJJMZIGZ-JOCHJYFZSA-N -2 3 471.941 3.352 50 0 JGAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc21 ZINC000036359230 569772395 /nfs/dbraw/zinc/77/23/95/569772395.db2.gz MTZBDOIZZAXXBG-PTGVWUEVSA-N -2 3 451.498 3.322 50 0 JGAAHL COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000137384951 569864917 /nfs/dbraw/zinc/86/49/17/569864917.db2.gz RMGGVRKIYNZARK-BHDDXSALSA-N -2 3 460.442 3.150 50 0 JGAAHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)c(OC)c1 ZINC000001142649 194045569 /nfs/dbraw/zinc/04/55/69/194045569.db2.gz MQZNSAPOHRRJRC-UHFFFAOYSA-N -2 3 466.512 3.445 50 0 JGAAHL COc1cc([C@@H]2[C@H](C(=O)[O-])c3cc(OC)c(OC)cc3C(=O)N2C)cc(Br)c1[O-] ZINC000002455968 194161250 /nfs/dbraw/zinc/16/12/50/194161250.db2.gz GNWIGQNBLCWGST-IAGOWNOFSA-N -2 3 466.284 3.176 50 0 JGAAHL O=C([O-])[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Br)ccc1Br ZINC000003316125 194278894 /nfs/dbraw/zinc/27/88/94/194278894.db2.gz AIFHWZRDUTXXBE-CYBMUJFWSA-N -2 3 463.147 3.186 50 0 JGAAHL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)cc2)n1 ZINC000003315599 194278491 /nfs/dbraw/zinc/27/84/91/194278491.db2.gz GKGRADICQAGTLZ-AOMKIAJQSA-N -2 3 492.623 3.031 50 0 JGAAHL O=C(NCc1cccs1)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O ZINC000004647525 194393453 /nfs/dbraw/zinc/39/34/53/194393453.db2.gz LWSBLWYELNQAPN-UHFFFAOYSA-N -2 3 497.554 3.092 50 0 JGAAHL O=C(NCc1cccs1)c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-] ZINC000004647525 194393456 /nfs/dbraw/zinc/39/34/56/194393456.db2.gz LWSBLWYELNQAPN-UHFFFAOYSA-N -2 3 497.554 3.092 50 0 JGAAHL CCCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1 ZINC000058009318 195362094 /nfs/dbraw/zinc/36/20/94/195362094.db2.gz XMFBDAMIJYWQKC-UHFFFAOYSA-N -2 3 467.975 3.380 50 0 JGAAHL CCCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccccc4)ccc3n2)CC1 ZINC000033256328 519860158 /nfs/dbraw/zinc/86/01/58/519860158.db2.gz SVLKIWZPAGKTIM-UHFFFAOYSA-N -2 3 454.552 3.266 50 0 JGAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NC4CCCC4)c(=O)c3c2)cc1 ZINC000008595143 521132994 /nfs/dbraw/zinc/13/29/94/521132994.db2.gz HOKGXBGBXWAELL-UHFFFAOYSA-N -2 3 455.536 3.400 50 0 JGAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NC4CCCC4)c([O-])c3c2)cc1 ZINC000008595143 521133003 /nfs/dbraw/zinc/13/30/03/521133003.db2.gz HOKGXBGBXWAELL-UHFFFAOYSA-N -2 3 455.536 3.400 50 0 JGAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cccc(C)c4)ccc3n2)CC1 ZINC000033256391 521696467 /nfs/dbraw/zinc/69/64/67/521696467.db2.gz CXCQNDVMENSVED-UHFFFAOYSA-N -2 3 454.552 3.184 50 0 JGAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(C)CC4)cc(C(=O)[O-])c3c2)c(C)c1 ZINC000033256323 524325087 /nfs/dbraw/zinc/32/50/87/524325087.db2.gz VWQLJRYRTXRYAQ-UHFFFAOYSA-N -2 3 468.579 3.411 50 0 JGAAHL O=C([N-]c1ccccc1F)c1nnc(C[N-]S(=O)(=O)c2ccccc2C(F)(F)F)s1 ZINC000064991757 527422967 /nfs/dbraw/zinc/42/29/67/527422967.db2.gz BHHUDFBNUWVPKT-UHFFFAOYSA-N -2 3 460.434 3.427 50 0 JGAAHL O=C([O-])CCn1cc([C@@H](C(=O)[O-])N2CCN(c3ccccn3)CC2)c2ccc(Br)cc21 ZINC000036358942 527603685 /nfs/dbraw/zinc/60/36/85/527603685.db2.gz PZSFEIYOIKIJFR-NRFANRHFSA-N -2 3 487.354 3.221 50 0 JGAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 ZINC000001112627 553909761 /nfs/dbraw/zinc/90/97/61/553909761.db2.gz HPFRGANLXOMICI-UHFFFAOYSA-N -2 3 490.559 3.458 50 0 JGAAHL O=C1c2cc(S(=O)(=O)[N-]c3ccncc3)ccc2-c2ccc(S(=O)(=O)[N-]c3ccncc3)cc21 ZINC000005345048 554488627 /nfs/dbraw/zinc/48/86/27/554488627.db2.gz PJMXPYWWSMSXHH-UHFFFAOYSA-N -2 3 492.538 3.290 50 0 JGAAHL C[C@]1(CCc2ccccc2)NC(=O)N([N-]C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)C1=O ZINC000008861024 554757789 /nfs/dbraw/zinc/75/77/89/554757789.db2.gz RNLAUCLIDNVCFX-RUZDIDTESA-N -2 3 492.557 3.076 50 0 JGAAHL COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000009075850 554886932 /nfs/dbraw/zinc/88/69/32/554886932.db2.gz RMGGVRKIYNZARK-BDTNDASRSA-N -2 3 460.442 3.150 50 0 JGAAHL COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)n3cc(C(=O)c4ccccc4[O-])cn3)c2)cc1 ZINC000009283198 555053818 /nfs/dbraw/zinc/05/38/18/555053818.db2.gz BJASAHXITUZRBA-UHFFFAOYSA-N -2 3 477.498 3.318 50 0 JGAAHL Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)NC[C@@H]3CCCO3)c(=O)c2c1 ZINC000009833893 555536625 /nfs/dbraw/zinc/53/66/25/555536625.db2.gz LVQHLQYRAQQMDR-AWEZNQCLSA-N -2 3 475.954 3.200 50 0 JGAAHL Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)NC[C@@H]3CCCO3)c([O-])c2c1 ZINC000009833893 555536627 /nfs/dbraw/zinc/53/66/27/555536627.db2.gz LVQHLQYRAQQMDR-AWEZNQCLSA-N -2 3 475.954 3.200 50 0 JGAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000020275065 555749616 /nfs/dbraw/zinc/74/96/16/555749616.db2.gz NZKGZKJAIHYNKY-UHFFFAOYSA-N -2 3 478.548 3.314 50 0 JGAAHL O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000031819851 556408079 /nfs/dbraw/zinc/40/80/79/556408079.db2.gz YKUFKWOGRLZITA-HSZRJFAPSA-N -2 3 468.485 3.058 50 0 JGAAHL CCOC(=O)[C@@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccc(C(C)=O)cc3)cc2C(=O)[O-])C1 ZINC000032962061 569602882 /nfs/dbraw/zinc/60/28/82/569602882.db2.gz BRGDIGNONAMYLG-QGZVFWFLSA-N -2 3 474.535 3.168 50 0 JGAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(F)c(F)c4)ccc3n2)CC1 ZINC000032985272 569608458 /nfs/dbraw/zinc/60/84/58/569608458.db2.gz FNFLGJOFJCIKJA-UHFFFAOYSA-N -2 3 476.505 3.154 50 0 JGAAHL COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(Cc3ccccc3)CC1)cn2CCC(=O)[O-] ZINC000036352831 569771411 /nfs/dbraw/zinc/77/14/11/569771411.db2.gz FZTOMNZVHPFFPU-XMMPIXPASA-N -2 3 451.523 3.068 50 0 JGAAHL COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(c3ccc(F)cc3)CC1)cn2CCC(=O)[O-] ZINC000036352821 569771477 /nfs/dbraw/zinc/77/14/77/569771477.db2.gz QQIYZDRGUFTMPO-QHCPKHFHSA-N -2 3 455.486 3.212 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100877321 569773936 /nfs/dbraw/zinc/77/39/36/569773936.db2.gz BSFVOERALJXLNR-FUHWJXTLSA-N -2 3 456.296 3.055 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100912078 569775380 /nfs/dbraw/zinc/77/53/80/569775380.db2.gz VAZLIURVCJOGGQ-NVXWUHKLSA-N -2 3 476.714 3.400 50 0 JGAAHL Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3)cc2)c1 ZINC000001063974 194013065 /nfs/dbraw/zinc/01/30/65/194013065.db2.gz YSGCPXFXRQSFJG-UHFFFAOYSA-N -2 3 459.549 3.420 50 0 JGAAHL CCOC(=O)[C@@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])C1 ZINC000033253416 521120920 /nfs/dbraw/zinc/12/09/20/521120920.db2.gz XMFMIYVSKUWWDQ-CYBMUJFWSA-N -2 3 468.478 3.243 50 0 JGAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCc4ccco4)c(=O)c3c2)cc1 ZINC000008595145 521132399 /nfs/dbraw/zinc/13/23/99/521132399.db2.gz BELJWIQTRDSEQJ-UHFFFAOYSA-N -2 3 467.503 3.251 50 0 JGAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCc4ccco4)c([O-])c3c2)cc1 ZINC000008595145 521132408 /nfs/dbraw/zinc/13/24/08/521132408.db2.gz BELJWIQTRDSEQJ-UHFFFAOYSA-N -2 3 467.503 3.251 50 0 JGAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(CC)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000033256373 524017032 /nfs/dbraw/zinc/01/70/32/524017032.db2.gz YXLMMGULAIKVHV-UHFFFAOYSA-N -2 3 468.579 3.438 50 0 JGAAHL Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCN(c3ccccn3)CC2)c(C(=O)[O-])c1 ZINC000033253034 525332859 /nfs/dbraw/zinc/33/28/59/525332859.db2.gz DPGNUAVKQHBRNF-UHFFFAOYSA-N -2 3 452.536 3.216 50 0 JGAAHL O=C(COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000012296493 526944791 /nfs/dbraw/zinc/94/47/91/526944791.db2.gz CDSMKJNHHYGWRI-IBGZPJMESA-N -2 3 459.454 3.357 50 0 biogenic JGAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(Cl)cc21 ZINC000036353068 527641259 /nfs/dbraw/zinc/64/12/59/527641259.db2.gz UITTUAZUTDFTKE-HSZRJFAPSA-N -2 3 485.924 3.052 50 0 JGAAHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 ZINC000000912641 553842039 /nfs/dbraw/zinc/84/20/39/553842039.db2.gz PRYJOSWYKGLAEC-UHFFFAOYSA-N -2 3 476.532 3.068 50 0 JGAAHL O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cc(-c2cc(Cl)ccc2[O-])[nH]n1 ZINC000002338288 554155270 /nfs/dbraw/zinc/15/52/70/554155270.db2.gz OYRDZMKPAPEUBB-UHFFFAOYSA-N -2 3 470.898 3.279 50 0 JGAAHL O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cc(-c2cc(Cl)ccc2[O-])n[nH]1 ZINC000002338288 554155273 /nfs/dbraw/zinc/15/52/73/554155273.db2.gz OYRDZMKPAPEUBB-UHFFFAOYSA-N -2 3 470.898 3.279 50 0 JGAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000008396021 554570753 /nfs/dbraw/zinc/57/07/53/554570753.db2.gz BQGHNNRRDLZNDB-UHFFFAOYSA-N -2 3 458.471 3.248 50 0 JGAAHL C[C@@]1(CCc2ccccc2)NC(=O)N([N-]C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)C1=O ZINC000008861022 554757800 /nfs/dbraw/zinc/75/78/00/554757800.db2.gz RNLAUCLIDNVCFX-VWLOTQADSA-N -2 3 492.557 3.076 50 0 JGAAHL Cc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCCOC(C)C)c(=O)c3c2)c(C)c1 ZINC000009680130 555407785 /nfs/dbraw/zinc/40/77/85/555407785.db2.gz UKZIGFRZFMVRSA-UHFFFAOYSA-N -2 3 471.579 3.491 50 0 JGAAHL Cc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCCOC(C)C)c([O-])c3c2)c(C)c1 ZINC000009680130 555407788 /nfs/dbraw/zinc/40/77/88/555407788.db2.gz UKZIGFRZFMVRSA-UHFFFAOYSA-N -2 3 471.579 3.491 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000013658438 555555638 /nfs/dbraw/zinc/55/56/38/555555638.db2.gz CNNIWPBRDQVNGH-RDJZCZTQSA-N -2 3 476.714 3.400 50 0 JGAAHL COC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000013787014 555619467 /nfs/dbraw/zinc/61/94/67/555619467.db2.gz RSRKZWWSCVEPRW-NVXWUHKLSA-N -2 3 476.714 3.318 50 0 JGAAHL COc1ccc(OC)c([C@H](c2c([O-])[nH]c(=S)[n-]c2=O)N2CCN(c3ccccc3)CC2)c1 ZINC000020156076 555675944 /nfs/dbraw/zinc/67/59/44/555675944.db2.gz HNPRHODBWPFFQO-HXUWFJFHSA-N -2 3 454.552 3.067 50 0 JGAAHL CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]c1ccc(C)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000012547536 556024478 /nfs/dbraw/zinc/02/44/78/556024478.db2.gz ABLXTYKKYMFTPY-UHFFFAOYSA-N -2 3 498.970 3.150 50 0 JGAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1S(=O)(=O)[N-]c1ccc(F)cc1 ZINC000012557152 556044659 /nfs/dbraw/zinc/04/46/59/556044659.db2.gz VXFNXXGORUPFTH-UHFFFAOYSA-N -3 3 464.496 3.434 50 0 JGAAHL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2C(=O)[O-])CC1 ZINC000032961612 556578079 /nfs/dbraw/zinc/57/80/79/556578079.db2.gz XNXAQCWVFZSUOV-UHFFFAOYSA-N -2 3 461.540 3.081 50 0 JGAAHL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2C(=O)[O-])CC1 ZINC000032961610 556578101 /nfs/dbraw/zinc/57/81/01/556578101.db2.gz VSLLNHVBQFFXEE-UHFFFAOYSA-N -2 3 487.578 3.343 50 0 JGAAHL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3cccc(Cl)c3C)cc2C(=O)[O-])CC1 ZINC000032961628 556578439 /nfs/dbraw/zinc/57/84/39/556578439.db2.gz PMDGHRUSDXULNM-UHFFFAOYSA-N -2 3 481.958 3.426 50 0 JGAAHL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3cc(C)cc(C)c3)cc2C(=O)[O-])CC1 ZINC000032961630 556578483 /nfs/dbraw/zinc/57/84/83/556578483.db2.gz FCJDXAQITONEPV-UHFFFAOYSA-N -2 3 461.540 3.081 50 0 JGAAHL COCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O ZINC000006181417 569588631 /nfs/dbraw/zinc/58/86/31/569588631.db2.gz LXDMJVWADDGXLL-UHFFFAOYSA-N -2 3 483.468 3.114 50 0 JGAAHL COCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-] ZINC000006181417 569588633 /nfs/dbraw/zinc/58/86/33/569588633.db2.gz LXDMJVWADDGXLL-UHFFFAOYSA-N -2 3 483.468 3.114 50 0 JGAAHL O=C(NCCCOC1CCCCC1)c1cccc([N-]S(=O)(=O)c2ccc3n[n-]nc3c2)c1 ZINC000078733146 569706581 /nfs/dbraw/zinc/70/65/81/569706581.db2.gz GKIROLZLEKDAJP-UHFFFAOYSA-N -2 3 457.556 3.228 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000100078489 569752556 /nfs/dbraw/zinc/75/25/56/569752556.db2.gz GPRZUDZLBAQJKJ-RDJZCZTQSA-N -2 3 476.714 3.400 50 0 JGAAHL COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000102707978 569816778 /nfs/dbraw/zinc/81/67/78/569816778.db2.gz RMGGVRKIYNZARK-YPAWHYETSA-N -2 3 460.442 3.150 50 0 JGAAHL COc1c2c(cc3c1[C@@H](c1c(=O)[n-]c(=S)n(CCC4=CCCCC4)c1[O-])N(C)CC3)OCO2 ZINC000001323052 194085056 /nfs/dbraw/zinc/08/50/56/194085056.db2.gz NUMJOCRWDUIPFW-IBGZPJMESA-N -2 3 471.579 3.443 50 0 biogenic JGAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1OC ZINC000002993132 194197047 /nfs/dbraw/zinc/19/70/47/194197047.db2.gz XNFIKIYHJDRICY-UHFFFAOYSA-N -2 3 466.512 3.445 50 0 JGAAHL CCS(=O)(=O)c1ccc([O-])c(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)c1 ZINC000021399628 195300961 /nfs/dbraw/zinc/30/09/61/195300961.db2.gz PXVDVXJFQUJXJO-UHFFFAOYSA-N -2 3 478.523 3.378 50 0 JGAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253032 524017077 /nfs/dbraw/zinc/01/70/77/524017077.db2.gz BNDPSSBTNCYXQQ-UHFFFAOYSA-N -2 3 466.563 3.470 50 0 JGAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(C)CC4)cc(C(=O)[O-])c3c2)c(C)c1 ZINC000033256361 525610799 /nfs/dbraw/zinc/61/07/99/525610799.db2.gz PGRGKQJUBOVGIE-UHFFFAOYSA-N -2 3 454.552 3.102 50 0 JGAAHL O=S(=O)([N-]c1cccc(Cl)c1)c1ccc(O)c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000016130972 527253064 /nfs/dbraw/zinc/25/30/64/527253064.db2.gz BBSYGEFWWPVSII-UHFFFAOYSA-N -2 3 496.950 3.418 50 0 JGAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(Cl)cc21 ZINC000036353066 527641250 /nfs/dbraw/zinc/64/12/50/527641250.db2.gz UITTUAZUTDFTKE-QHCPKHFHSA-N -2 3 485.924 3.052 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000009075708 554886984 /nfs/dbraw/zinc/88/69/84/554886984.db2.gz BSFVOERALJXLNR-WMZOPIPTSA-N -2 3 456.296 3.055 50 0 JGAAHL CCOCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc(CC)cc3)cc2c1=O ZINC000009680079 555407267 /nfs/dbraw/zinc/40/72/67/555407267.db2.gz QYXATXKTAXHEOM-UHFFFAOYSA-N -2 3 457.552 3.048 50 0 JGAAHL CCOCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc(CC)cc3)cc2c1[O-] ZINC000009680079 555407269 /nfs/dbraw/zinc/40/72/69/555407269.db2.gz QYXATXKTAXHEOM-UHFFFAOYSA-N -2 3 457.552 3.048 50 0 JGAAHL CCOCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)cc2c1=O ZINC000009680148 555407597 /nfs/dbraw/zinc/40/75/97/555407597.db2.gz ZERFERUQSPPQOM-UHFFFAOYSA-N -2 3 457.552 3.102 50 0 JGAAHL CCOCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)cc2c1[O-] ZINC000009680148 555407600 /nfs/dbraw/zinc/40/76/00/555407600.db2.gz ZERFERUQSPPQOM-UHFFFAOYSA-N -2 3 457.552 3.102 50 0 JGAAHL Cc1ccc(C(=O)[O-])cc1NC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000009692370 555419360 /nfs/dbraw/zinc/41/93/60/555419360.db2.gz RRNBIVRGUGYYFI-IBGZPJMESA-N -2 3 496.570 3.226 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000013658478 555555478 /nfs/dbraw/zinc/55/54/78/555555478.db2.gz VAZLIURVCJOGGQ-RDJZCZTQSA-N -2 3 476.714 3.400 50 0 JGAAHL Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)n1 ZINC000010342332 555693804 /nfs/dbraw/zinc/69/38/04/555693804.db2.gz JWBHSYRYZCOWTL-UHFFFAOYSA-N -2 3 488.469 3.285 50 0 JGAAHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(I)c1O ZINC000019812143 556382537 /nfs/dbraw/zinc/38/25/37/556382537.db2.gz KMAHUIWLUOVXQD-UHFFFAOYSA-N -2 3 470.267 3.050 50 0 JGAAHL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc(OC)c(Cl)c3)cc2C(=O)[O-])CC1 ZINC000032961615 556578121 /nfs/dbraw/zinc/57/81/21/556578121.db2.gz IBHROWULGVNZSJ-UHFFFAOYSA-N -2 3 497.957 3.126 50 0 JGAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2c[n-]c3ccccc3c2=O)c1 ZINC000071822719 569698791 /nfs/dbraw/zinc/69/87/91/569698791.db2.gz ZDZUVUFVCOSZKD-UHFFFAOYSA-N -3 3 465.487 3.295 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000100078483 569752532 /nfs/dbraw/zinc/75/25/32/569752532.db2.gz GPRZUDZLBAQJKJ-WBVHZDCISA-N -2 3 476.714 3.400 50 0 JGAAHL Cn1cc([C@@H](C(=O)[O-])N2CCN(CCOc3ccc(Cl)cc3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036352662 569771261 /nfs/dbraw/zinc/77/12/61/569771261.db2.gz LWAMFDCCIPTHBK-QFIPXVFZSA-N -2 3 471.941 3.352 50 0 JGAAHL Cn1cc([C@H](C(=O)[O-])N2CCN(CCOc3ccc(Cl)cc3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036359919 569772537 /nfs/dbraw/zinc/77/25/37/569772537.db2.gz KHRLPQCKORTOIH-JOCHJYFZSA-N -2 3 471.941 3.352 50 0 JGAAHL CCOC(=O)c1[n-]n(C(=O)Nc2ccccc2)c2c([O-])n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2 ZINC000100914087 569775548 /nfs/dbraw/zinc/77/55/48/569775548.db2.gz YPCUATVOJGYEHQ-WBVHZDCISA-N -2 3 474.395 3.030 50 0 JGAAHL O=C([O-])[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Br)ccc1Br ZINC000003316123 194278846 /nfs/dbraw/zinc/27/88/46/194278846.db2.gz AIFHWZRDUTXXBE-ZDUSSCGKSA-N -2 3 463.147 3.186 50 0 JGAAHL CCN(CCN(C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000033253985 521041887 /nfs/dbraw/zinc/04/18/87/521041887.db2.gz FHQCBIGODPIMTP-UHFFFAOYSA-N -2 3 455.964 3.236 50 0 JGAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(C)CC4)cc(C(=O)[O-])c3c2)cc1C ZINC000033256364 525608080 /nfs/dbraw/zinc/60/80/80/525608080.db2.gz ZMSGYWCWAWRURM-UHFFFAOYSA-N -2 3 454.552 3.102 50 0 JGAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2)ccc1N1CCC(CCN2CCOCC2)CC1 ZINC000033253674 526354279 /nfs/dbraw/zinc/35/42/79/526354279.db2.gz OXWMJAWEIGUFRS-UHFFFAOYSA-N -2 3 473.595 3.124 50 0 JGAAHL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000000916164 553846808 /nfs/dbraw/zinc/84/68/08/553846808.db2.gz LRUMGFCLOFSVCP-UHFFFAOYSA-N -2 3 490.559 3.376 50 0 JGAAHL Cc1c([O-])ccc2c(C)c(CCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc12 ZINC000002127972 554058841 /nfs/dbraw/zinc/05/88/41/554058841.db2.gz OKYKXBCOGZRQEQ-HXUWFJFHSA-N -2 3 464.474 3.047 50 0 biogenic JGAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000008854500 554750004 /nfs/dbraw/zinc/75/00/04/554750004.db2.gz GPRZUDZLBAQJKJ-DOTOQJQBSA-N -2 3 476.714 3.400 50 0 JGAAHL CCN1CCc2c3ccccc3[nH]c2[C@H]1c1c([O-])nc([O-])n(-c2cc(OC)ccc2OC)c1=O ZINC000009058791 554877682 /nfs/dbraw/zinc/87/76/82/554877682.db2.gz CGVHUDHOFJWBOS-JOCHJYFZSA-N -2 3 462.506 3.110 50 0 biogenic JGAAHL Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)OCc3nc4ccsc4c(=O)[n-]3)c2)c1 ZINC000009467638 555245286 /nfs/dbraw/zinc/24/52/86/555245286.db2.gz HBVMOGNULSBJOH-UHFFFAOYSA-N -2 3 455.517 3.451 50 0 JGAAHL CCc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)NCc3ccccn3)c(=O)c2c1 ZINC000009680035 555407238 /nfs/dbraw/zinc/40/72/38/555407238.db2.gz AURZVIPZKDSGAC-UHFFFAOYSA-N -2 3 462.531 3.216 50 0 JGAAHL CCc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)NCc3ccccn3)c([O-])c2c1 ZINC000009680035 555407242 /nfs/dbraw/zinc/40/72/42/555407242.db2.gz AURZVIPZKDSGAC-UHFFFAOYSA-N -2 3 462.531 3.216 50 0 JGAAHL O=C1Cc2cc(S(=O)(=O)[N-]c3cccc(S(=O)(=O)[N-]c4cccc(Cl)c4)c3)ccc2N1 ZINC000009971081 555568638 /nfs/dbraw/zinc/56/86/38/555568638.db2.gz HYAPONVDLCAMMN-UHFFFAOYSA-N -2 3 477.951 3.436 50 0 JGAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3)cc2)cc1 ZINC000010060248 555612387 /nfs/dbraw/zinc/61/23/87/555612387.db2.gz SUTMBAKKUIQZGX-UHFFFAOYSA-N -2 3 459.549 3.420 50 0 JGAAHL O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000031819855 556408389 /nfs/dbraw/zinc/40/83/89/556408389.db2.gz YKUFKWOGRLZITA-QHCPKHFHSA-N -2 3 468.485 3.058 50 0 JGAAHL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc(CC)cc3)cc2C(=O)[O-])CC1 ZINC000032961617 556578062 /nfs/dbraw/zinc/57/80/62/556578062.db2.gz YKTWAMSUZSOQRA-UHFFFAOYSA-N -2 3 461.540 3.027 50 0 JGAAHL O=C(NC[C@H]1CCCO1)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O ZINC000006181429 562937110 /nfs/dbraw/zinc/93/71/10/562937110.db2.gz KXQDUKJSVJJBBK-OAHLLOKOSA-N -2 3 495.479 3.257 50 0 JGAAHL O=C(NC[C@H]1CCCO1)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-] ZINC000006181429 562937111 /nfs/dbraw/zinc/93/71/11/562937111.db2.gz KXQDUKJSVJJBBK-OAHLLOKOSA-N -2 3 495.479 3.257 50 0 JGAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(C)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000032985235 569608341 /nfs/dbraw/zinc/60/83/41/569608341.db2.gz GYJGHMDZWGOMAK-UHFFFAOYSA-N -2 3 454.552 3.048 50 0 JGAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccn4)CC3)cc2C(=O)[O-])cc1 ZINC000033006949 569615032 /nfs/dbraw/zinc/61/50/32/569615032.db2.gz LWMUYNXAOUGUPE-UHFFFAOYSA-N -2 3 452.536 3.216 50 0 JGAAHL CCN(CC)C(=O)CN(C)c1ccc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)c(C(=O)[O-])c1 ZINC000033007459 569615367 /nfs/dbraw/zinc/61/53/67/569615367.db2.gz WAUUGHLCRIWNHK-UHFFFAOYSA-N -2 3 461.584 3.415 50 0 JGAAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(N3CCCN(c4ncccn4)CC3)cc2C(=O)[O-])c1 ZINC000033007239 569615439 /nfs/dbraw/zinc/61/54/39/569615439.db2.gz AROWAYYLGNPSNN-UHFFFAOYSA-N -2 3 481.578 3.309 50 0 JGAAHL Cn1cc([C@@H](C(=O)[O-])N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036358011 569772162 /nfs/dbraw/zinc/77/21/62/569772162.db2.gz FNTUDBCVHRXVNF-IBGZPJMESA-N -2 3 462.428 3.238 50 0 JGAAHL COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(c3ccccc3OC)CC1)cn2CCC(=O)[O-] ZINC000036359702 569772339 /nfs/dbraw/zinc/77/23/39/569772339.db2.gz NUWFTMAZXQHGLY-DEOSSOPVSA-N -2 3 467.522 3.081 50 0 JGAAHL Cn1cc([C@@H](C(=O)[O-])N2CCN(CCOc3ccc(Cl)cc3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036359918 569772573 /nfs/dbraw/zinc/77/25/73/569772573.db2.gz KHRLPQCKORTOIH-QFIPXVFZSA-N -2 3 471.941 3.352 50 0 JGAAHL C[C@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC000040040067 569814626 /nfs/dbraw/zinc/81/46/26/569814626.db2.gz AROJHLKSKCPYEV-AWEZNQCLSA-N -2 3 484.496 3.199 50 0 JGAAHL COc1ccc2cc([C@@H](CC(=O)[O-])c3c([O-])c(C(C)=O)c([O-])c4c(C)cc(=O)oc43)c(=O)n(C)c2c1 ZINC000253405559 570097020 /nfs/dbraw/zinc/09/70/20/570097020.db2.gz IIWWKUHPMDBEHB-OAHLLOKOSA-N -3 3 493.468 3.182 50 0 JGAAHL CCCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(F)cc4)ccc3n2)CC1 ZINC000033256320 519860271 /nfs/dbraw/zinc/86/02/71/519860271.db2.gz SHCMBRPJJOXGGK-UHFFFAOYSA-N -2 3 472.542 3.405 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000012436648 520544891 /nfs/dbraw/zinc/54/48/91/520544891.db2.gz UZJRBXBWJZXSIB-DOTOQJQBSA-N -2 3 476.714 3.400 50 0 JGAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCCOC(C)C)c(=O)c3c2)cc1 ZINC000006181517 521132135 /nfs/dbraw/zinc/13/21/35/521132135.db2.gz ULBDDCWNDCFZQS-UHFFFAOYSA-N -2 3 487.578 3.273 50 0 JGAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCCOC(C)C)c([O-])c3c2)cc1 ZINC000006181517 521132142 /nfs/dbraw/zinc/13/21/42/521132142.db2.gz ULBDDCWNDCFZQS-UHFFFAOYSA-N -2 3 487.578 3.273 50 0 JGAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253036 521211730 /nfs/dbraw/zinc/21/17/30/521211730.db2.gz VXKMZEOQHDNVGL-UHFFFAOYSA-N -2 3 482.562 3.306 50 0 JGAAHL Cc1cccc(S(=O)(=O)[N-]c2ccc(N3CCC(CCN4CCOCC4)CC3)c(C(=O)[O-])c2)c1 ZINC000033253680 524807001 /nfs/dbraw/zinc/80/70/01/524807001.db2.gz SNQLOGLTKRIQSN-UHFFFAOYSA-N -2 3 487.622 3.433 50 0 JGAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253023 525606240 /nfs/dbraw/zinc/60/62/40/525606240.db2.gz QZFHTSRZTIICIH-UHFFFAOYSA-N -2 3 452.536 3.216 50 0 JGAAHL COc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCCCCC4)c(=O)c3c2)c1 ZINC000008595413 526209916 /nfs/dbraw/zinc/20/99/16/526209916.db2.gz GVFIGIXXCKBYSS-UHFFFAOYSA-N -2 3 455.536 3.354 50 0 JGAAHL COc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N4CCCCCC4)c([O-])c3c2)c1 ZINC000008595413 526209927 /nfs/dbraw/zinc/20/99/27/526209927.db2.gz GVFIGIXXCKBYSS-UHFFFAOYSA-N -2 3 455.536 3.354 50 0 JGAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)c1 ZINC000006259853 554523186 /nfs/dbraw/zinc/52/31/86/554523186.db2.gz CKNHEHGGFFJNQZ-INIZCTEOSA-N -2 3 496.541 3.336 50 0 JGAAHL COc1ccc([C@H](CC(=O)[O-])NC(=O)CCc2c(C)c3ccc([O-])c(C)c3oc2=O)cc1OC ZINC000008765201 554665824 /nfs/dbraw/zinc/66/58/24/554665824.db2.gz VDQHEOMZGCDBSR-SFHVURJKSA-N -2 3 469.490 3.397 50 0 biogenic JGAAHL Cc1ccc([N-]S(=O)(=O)c2cc(NC(=O)Cn3[n-]c(=O)c4ccccc4c3=O)ccc2C)c(C)c1 ZINC000009509993 555298778 /nfs/dbraw/zinc/29/87/78/555298778.db2.gz ZFAWRCYCWFBLLU-UHFFFAOYSA-N -2 3 492.557 3.055 50 0 JGAAHL Cc1cccc(-c2n[n-]c(=S)n2CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])c1 ZINC000017360577 556259735 /nfs/dbraw/zinc/25/97/35/556259735.db2.gz RTMIVGZMOUWCPE-UHFFFAOYSA-N -2 3 487.607 3.435 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccccc2C)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000018206502 556310063 /nfs/dbraw/zinc/31/00/63/556310063.db2.gz QSOQWRZUCZCCMM-WMZOPIPTSA-N -2 3 456.296 3.055 50 0 JGAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2ccc3c(c2)CCN3C(C)=O)c1 ZINC000028841840 556342500 /nfs/dbraw/zinc/34/25/00/556342500.db2.gz NHNVGEUTZICRKF-UHFFFAOYSA-N -2 3 481.530 3.363 50 0 JGAAHL O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])N1CCN(c2ccc(F)cc2)CC1 ZINC000031820349 556408418 /nfs/dbraw/zinc/40/84/18/556408418.db2.gz ZMVRKODXMAFGLX-HSZRJFAPSA-N -2 3 468.485 3.058 50 0 JGAAHL O=C(NCc1ccccc1)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O ZINC000008584664 562940707 /nfs/dbraw/zinc/94/07/07/562940707.db2.gz VXOBVITXXIYHST-UHFFFAOYSA-N -2 3 491.525 3.030 50 0 aggregator JGAAHL O=C(NCc1ccccc1)c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-] ZINC000008584664 562940709 /nfs/dbraw/zinc/94/07/09/562940709.db2.gz VXOBVITXXIYHST-UHFFFAOYSA-N -2 3 491.525 3.030 50 0 aggregator JGAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000008671136 562949414 /nfs/dbraw/zinc/94/94/14/562949414.db2.gz SCHQSZIZNBCSEJ-UHFFFAOYSA-N -2 3 470.507 3.117 50 0 JGAAHL CCCN1CCN(c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3OC)cc2C(=O)[O-])CC1 ZINC000064580567 569620439 /nfs/dbraw/zinc/62/04/39/569620439.db2.gz RTFWUXHCDWCVEN-UHFFFAOYSA-N -2 3 467.975 3.380 50 0 JGAAHL CCN(CCN(C)C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000064843937 569638126 /nfs/dbraw/zinc/63/81/26/569638126.db2.gz XOZBPNGNNKCMAM-UHFFFAOYSA-N -2 3 461.371 3.275 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000100563774 569764783 /nfs/dbraw/zinc/76/47/83/569764783.db2.gz DJRUJBRYVWIWFO-SJLPKXTDSA-N -2 3 456.296 3.055 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2cccc(C)c2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100931205 569776335 /nfs/dbraw/zinc/77/63/35/569776335.db2.gz UUBYEWIMGZRZKS-SJLPKXTDSA-N -2 3 456.296 3.055 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccccc2C)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100945873 569777278 /nfs/dbraw/zinc/77/72/78/569777278.db2.gz QSOQWRZUCZCCMM-SJLPKXTDSA-N -2 3 456.296 3.055 50 0 JGAAHL O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-] ZINC000039976184 569812745 /nfs/dbraw/zinc/81/27/45/569812745.db2.gz YPSVLNDLLWXAMX-UHFFFAOYSA-N -2 3 484.921 3.264 50 0 JGAAHL C[C@@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC000040040068 569814618 /nfs/dbraw/zinc/81/46/18/569814618.db2.gz AROJHLKSKCPYEV-CQSZACIVSA-N -2 3 484.496 3.199 50 0 JGAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000040050373 569814955 /nfs/dbraw/zinc/81/49/55/569814955.db2.gz KANIADSHKCNKCR-UHFFFAOYSA-N -2 3 498.579 3.139 50 0 JGAAHL COC(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cc([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000003252062 194252264 /nfs/dbraw/zinc/25/22/64/194252264.db2.gz YEIUPVGVFKYTDG-UHFFFAOYSA-N -2 3 482.486 3.353 50 0 JGAAHL CCOc1ccc(-n2c([O-])c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[n-]c2=S)cc1 ZINC000020756601 195215953 /nfs/dbraw/zinc/21/59/53/195215953.db2.gz BXHGQLZTWMJVST-IBGZPJMESA-N -2 3 483.546 3.314 50 0 biogenic JGAAHL CCOC(=O)[C@@H]1CCCN(c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])C1 ZINC000033253404 521121340 /nfs/dbraw/zinc/12/13/40/521121340.db2.gz HDYPWJVCHCLCCO-CQSZACIVSA-N -2 3 450.488 3.104 50 0 JGAAHL CCOC(=O)[C@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])C1 ZINC000033253377 521304087 /nfs/dbraw/zinc/30/40/87/521304087.db2.gz RCGFMSVYIKRDEY-AWEZNQCLSA-N -2 3 450.488 3.104 50 0 JGAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(C)c(C)c4)ccc3n2)CC1 ZINC000033256366 521696405 /nfs/dbraw/zinc/69/64/05/521696405.db2.gz CRYVRQXFCFJPKN-UHFFFAOYSA-N -2 3 468.579 3.493 50 0 JGAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(C)ccc4C)ccc3n2)CC1 ZINC000033256357 521696534 /nfs/dbraw/zinc/69/65/34/521696534.db2.gz LRSKZHUDAMTYQH-UHFFFAOYSA-N -2 3 468.579 3.493 50 0 JGAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(C)cc4)ccc3n2)CC1 ZINC000033256346 521696791 /nfs/dbraw/zinc/69/67/91/521696791.db2.gz UICCVGZDZCBGHZ-UHFFFAOYSA-N -2 3 454.552 3.184 50 0 JGAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(C)CC4)cc(C(=O)[O-])c3c2)cc1C ZINC000033256387 524324550 /nfs/dbraw/zinc/32/45/50/524324550.db2.gz GVGGFEOHDGJKQT-UHFFFAOYSA-N -2 3 468.579 3.411 50 0 JGAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000016128999 524644686 /nfs/dbraw/zinc/64/46/86/524644686.db2.gz OCWPAZHKUGXFAM-UHFFFAOYSA-N -2 3 490.559 3.376 50 0 JGAAHL COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(c3ccc(F)cc3)CC1)cn2CCC(=O)[O-] ZINC000036352822 525604842 /nfs/dbraw/zinc/60/48/42/525604842.db2.gz QQIYZDRGUFTMPO-HSZRJFAPSA-N -2 3 455.486 3.212 50 0 JGAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(CCN4CCOCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253675 525607531 /nfs/dbraw/zinc/60/75/31/525607531.db2.gz OGDWHOBKFZHXRT-UHFFFAOYSA-N -2 3 487.622 3.433 50 0 JGAAHL O=S(=O)([N-]c1ccc(-c2noc(C[N-]S(=O)(=O)c3ccccc3)n2)cc1)c1cccs1 ZINC000021702587 527246201 /nfs/dbraw/zinc/24/62/01/527246201.db2.gz XEFYNHVXUYEMRH-UHFFFAOYSA-N -2 3 476.561 3.077 50 0 JGAAHL O=C([N-]c1ccccc1F)c1nnc(C[N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)s1 ZINC000064991743 527422713 /nfs/dbraw/zinc/42/27/13/527422713.db2.gz FEZNPFPXBADHCF-UHFFFAOYSA-N -2 3 460.434 3.427 50 0 JGAAHL CCOC(=O)[C@]([O-])(c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(C)c1)C(F)(F)F ZINC000002260771 554121840 /nfs/dbraw/zinc/12/18/40/554121840.db2.gz DNWJTMKOXPGBEV-LJQANCHMSA-N -2 3 474.457 3.127 50 0 JGAAHL COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000013265075 555370879 /nfs/dbraw/zinc/37/08/79/555370879.db2.gz ZHJOXDMZKSCGLA-UHFFFAOYSA-N -3 3 480.495 3.134 50 0 JGAAHL O=C([O-])CCCCCNc1nc(NCCCCCC(=O)[O-])nc(NCCCCCC(=O)[O-])n1 ZINC000031494289 556398001 /nfs/dbraw/zinc/39/80/01/556398001.db2.gz BKKWPPMEXIXECW-UHFFFAOYSA-N -3 3 468.555 3.042 50 0 JGAAHL O=C(NC1CC1)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1=O ZINC000008584663 562940720 /nfs/dbraw/zinc/94/07/20/562940720.db2.gz NQPMFVAONPKAOF-UHFFFAOYSA-N -2 3 451.426 3.240 50 0 JGAAHL O=C(NC1CC1)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2c1[O-] ZINC000008584663 562940722 /nfs/dbraw/zinc/94/07/22/562940722.db2.gz NQPMFVAONPKAOF-UHFFFAOYSA-N -2 3 451.426 3.240 50 0 JGAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCN(c4ncccn4)CC3)cc2C(=O)[O-])cc1 ZINC000033007219 569615453 /nfs/dbraw/zinc/61/54/53/569615453.db2.gz HIVJJRPKLMWKJX-UHFFFAOYSA-N -2 3 467.551 3.001 50 0 JGAAHL O=C([O-])c1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(c3ncccn3)CC1)cn2Cc1ccccc1 ZINC000036353581 569771420 /nfs/dbraw/zinc/77/14/20/569771420.db2.gz NIWXHIAOUYYYBG-HSZRJFAPSA-N -2 3 471.517 3.126 50 0 JGAAHL Cn1cc([C@H](C(=O)[O-])N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036360078 569772545 /nfs/dbraw/zinc/77/25/45/569772545.db2.gz CFCMTBPIHHXQLU-LJQANCHMSA-N -2 3 462.428 3.238 50 0 JGAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3ccccc3)CC2)c2ccc(Br)cc21 ZINC000036365943 569773025 /nfs/dbraw/zinc/77/30/25/569773025.db2.gz BFBDROAAEFURFN-QFIPXVFZSA-N -2 3 486.366 3.432 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100912086 569775383 /nfs/dbraw/zinc/77/53/83/569775383.db2.gz VAZLIURVCJOGGQ-DOTOQJQBSA-N -2 3 476.714 3.400 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2cccc(Cl)c2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100912082 569775397 /nfs/dbraw/zinc/77/53/97/569775397.db2.gz VAZLIURVCJOGGQ-WBVHZDCISA-N -2 3 476.714 3.400 50 0 JGAAHL COC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101172423 569785979 /nfs/dbraw/zinc/78/59/79/569785979.db2.gz RSRKZWWSCVEPRW-RDJZCZTQSA-N -2 3 476.714 3.318 50 0 JGAAHL COC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101172428 569785981 /nfs/dbraw/zinc/78/59/81/569785981.db2.gz RSRKZWWSCVEPRW-WBVHZDCISA-N -2 3 476.714 3.318 50 0 JGAAHL O=C([O-])c1c([C@H](C(=O)[O-])N2CCN(c3ncccn3)CC2)c2ccccc2n1Cc1ccccc1 ZINC000040284427 569823459 /nfs/dbraw/zinc/82/34/59/569823459.db2.gz CFTLRBUZNRVXNA-JOCHJYFZSA-N -2 3 471.517 3.126 50 0 JGAAHL COC(=O)C[C@@H](c1cccnc1)c1c([O-])c([C@@H]2OCc3cnc(C)c([O-])c32)cc(C(C)=O)c1O ZINC000253413147 570098093 /nfs/dbraw/zinc/09/80/93/570098093.db2.gz TXYDSBFNGBTSSP-GKVSMKOHSA-N -2 3 464.474 3.419 50 0 JGAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)OCC(=O)Nc2ccccc2F)c1 ZINC000003339694 194289662 /nfs/dbraw/zinc/28/96/62/194289662.db2.gz NGAABZQETTVWEQ-UHFFFAOYSA-N -2 3 474.466 3.136 50 0 JGAAHL CSc1nc(C)c(CCC(=O)Nc2ccccc2[N-]S(=O)(=O)c2ccccc2)c(=O)[n-]1 ZINC000058441090 195379847 /nfs/dbraw/zinc/37/98/47/195379847.db2.gz MQEZTMZNUBHBOG-UHFFFAOYSA-N -2 3 458.565 3.172 50 0 JGAAHL CC(C)c1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NC[C@@H]4CCCO4)c(=O)c3c2)cc1 ZINC000008595198 519837786 /nfs/dbraw/zinc/83/77/86/519837786.db2.gz ZMQSJMYUMBWDLT-SFHVURJKSA-N -2 3 469.563 3.361 50 0 JGAAHL CC(C)c1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NC[C@@H]4CCCO4)c([O-])c3c2)cc1 ZINC000008595198 519837787 /nfs/dbraw/zinc/83/77/87/519837787.db2.gz ZMQSJMYUMBWDLT-SFHVURJKSA-N -2 3 469.563 3.361 50 0 JGAAHL CCOC(=O)[C@@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])C1 ZINC000033253376 521120122 /nfs/dbraw/zinc/12/01/22/521120122.db2.gz RCGFMSVYIKRDEY-CQSZACIVSA-N -2 3 450.488 3.104 50 0 JGAAHL CCOC(=O)[C@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])C1 ZINC000033253417 521302774 /nfs/dbraw/zinc/30/27/74/521302774.db2.gz XMFMIYVSKUWWDQ-ZDUSSCGKSA-N -2 3 468.478 3.243 50 0 JGAAHL COc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NC4CCCCC4)c(=O)c3c2)c1 ZINC000008595411 526209731 /nfs/dbraw/zinc/20/97/31/526209731.db2.gz XVLYZGWQRQMPJN-UHFFFAOYSA-N -2 3 455.536 3.400 50 0 JGAAHL COc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NC4CCCCC4)c([O-])c3c2)c1 ZINC000008595411 526209740 /nfs/dbraw/zinc/20/97/40/526209740.db2.gz XVLYZGWQRQMPJN-UHFFFAOYSA-N -2 3 455.536 3.400 50 0 JGAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)c(F)c2)ccc1N1CCN(c2ccccn2)CC1 ZINC000033253039 526352525 /nfs/dbraw/zinc/35/25/25/526352525.db2.gz PPMIZNXAIDVSSG-UHFFFAOYSA-N -2 3 474.489 3.185 50 0 JGAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccc1N1CCC(CCN2CCOCC2)CC1 ZINC000033253673 526352834 /nfs/dbraw/zinc/35/28/34/526352834.db2.gz JCZNFQAVHVXVDX-UHFFFAOYSA-N -2 3 491.585 3.263 50 0 JGAAHL O=C(CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2F)cc1)Nc1ccccc1[O-] ZINC000012507986 526857557 /nfs/dbraw/zinc/85/75/57/526857557.db2.gz FQWOBDYPJBSNGE-UHFFFAOYSA-N -2 3 477.901 3.354 50 0 JGAAHL Cc1cccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1 ZINC000000660593 553739252 /nfs/dbraw/zinc/73/92/52/553739252.db2.gz ROWARGYECSAMAL-UHFFFAOYSA-N -2 3 460.533 3.368 50 0 JGAAHL CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1 ZINC000000671092 553745317 /nfs/dbraw/zinc/74/53/17/553745317.db2.gz OJJCUKOVCZNOFR-UHFFFAOYSA-N -2 3 463.512 3.386 50 0 JGAAHL COc1ccc([N-]S(=O)(=O)c2cccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)c2)cc1 ZINC000009491657 555269695 /nfs/dbraw/zinc/26/96/95/555269695.db2.gz CDMFWQLNFMNWMU-UHFFFAOYSA-N -2 3 475.548 3.255 50 0 JGAAHL COc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCc4ccccc4)c(=O)c3c2)c1 ZINC000009680021 555406871 /nfs/dbraw/zinc/40/68/71/555406871.db2.gz ZUQYJFJOENPLGO-UHFFFAOYSA-N -2 3 463.515 3.268 50 0 JGAAHL COc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCc4ccccc4)c([O-])c3c2)c1 ZINC000009680021 555406874 /nfs/dbraw/zinc/40/68/74/555406874.db2.gz ZUQYJFJOENPLGO-UHFFFAOYSA-N -2 3 463.515 3.268 50 0 JGAAHL CCOCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccccc3CC)cc2c1=O ZINC000009680048 555407421 /nfs/dbraw/zinc/40/74/21/555407421.db2.gz ZPOBVBWNOYSEMH-UHFFFAOYSA-N -2 3 457.552 3.048 50 0 JGAAHL CCOCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccccc3CC)cc2c1[O-] ZINC000009680048 555407423 /nfs/dbraw/zinc/40/74/23/555407423.db2.gz ZPOBVBWNOYSEMH-UHFFFAOYSA-N -2 3 457.552 3.048 50 0 JGAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCCCC4)c(=O)c3c2)cc1 ZINC000009680123 555407706 /nfs/dbraw/zinc/40/77/06/555407706.db2.gz GRUCFNZESOTHNY-UHFFFAOYSA-N -2 3 455.536 3.354 50 0 JGAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N4CCCCC4)c([O-])c3c2)cc1 ZINC000009680123 555407709 /nfs/dbraw/zinc/40/77/09/555407709.db2.gz GRUCFNZESOTHNY-UHFFFAOYSA-N -2 3 455.536 3.354 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccccc3Cl)c(=O)c1-2 ZINC000013777998 555617448 /nfs/dbraw/zinc/61/74/48/555617448.db2.gz YGBTZOLEGPOZQC-RDJZCZTQSA-N -2 3 476.714 3.400 50 0 JGAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)Nc3nnc(C(F)(F)F)[n-]3)cc2)cc1 ZINC000012544775 556020781 /nfs/dbraw/zinc/02/07/81/556020781.db2.gz RMILWLFCDDIQKY-UHFFFAOYSA-N -2 3 455.418 3.275 50 0 JGAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)Nc3nc(C(F)(F)F)n[n-]3)cc2)cc1 ZINC000012544775 556020782 /nfs/dbraw/zinc/02/07/82/556020782.db2.gz RMILWLFCDDIQKY-UHFFFAOYSA-N -2 3 455.418 3.275 50 0 JGAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)Nc3n[n-]c(C(F)(F)F)n3)cc2)cc1 ZINC000012544775 556020783 /nfs/dbraw/zinc/02/07/83/556020783.db2.gz RMILWLFCDDIQKY-UHFFFAOYSA-N -2 3 455.418 3.275 50 0 JGAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2cn3ccc(C)cc3n2)c1 ZINC000024895415 556162589 /nfs/dbraw/zinc/16/25/89/556162589.db2.gz ZIQBKEKYRWETNY-UHFFFAOYSA-N -2 3 452.492 3.410 50 0 JGAAHL CCc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)NCc3ccco3)c(=O)c2c1 ZINC000008584627 562940622 /nfs/dbraw/zinc/94/06/22/562940622.db2.gz AGDUKHOZICPDPX-UHFFFAOYSA-N -2 3 451.504 3.414 50 0 JGAAHL CCc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)NCc3ccco3)c([O-])c2c1 ZINC000008584627 562940624 /nfs/dbraw/zinc/94/06/24/562940624.db2.gz AGDUKHOZICPDPX-UHFFFAOYSA-N -2 3 451.504 3.414 50 0 JGAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000008670826 562949233 /nfs/dbraw/zinc/94/92/33/562949233.db2.gz WSCIVROXZRXLNP-UHFFFAOYSA-N -2 3 454.508 3.417 50 0 JGAAHL COC(=O)C[C@H](c1ccc(OCC(N)=O)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114680 569733555 /nfs/dbraw/zinc/73/35/55/569733555.db2.gz KTXNDQRACUIFMR-GOSISDBHSA-N -2 3 489.480 3.430 50 0 biogenic JGAAHL NC(=O)COc1ccc([C@@H](CC(=O)[O-])c2c([O-])ccc3c(=O)c(-c4ccc([O-])cc4)coc32)cc1 ZINC000096114868 569734075 /nfs/dbraw/zinc/73/40/75/569734075.db2.gz CKSNMFLZWZXKGH-LJQANCHMSA-N -3 3 475.453 3.342 50 0 biogenic JGAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2)ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000096683483 569742887 /nfs/dbraw/zinc/74/28/87/569742887.db2.gz RULQETMDOAYGAR-UHFFFAOYSA-N -2 3 495.557 3.237 50 0 JGAAHL O=C([O-])c1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(c3ncccn3)CC1)cn2Cc1ccccc1 ZINC000036353579 569771424 /nfs/dbraw/zinc/77/14/24/569771424.db2.gz NIWXHIAOUYYYBG-QHCPKHFHSA-N -2 3 471.517 3.126 50 0 JGAAHL COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(Cc3ccccc3)CC1)cn2CCC(=O)[O-] ZINC000036352829 569771538 /nfs/dbraw/zinc/77/15/38/569771538.db2.gz FZTOMNZVHPFFPU-DEOSSOPVSA-N -2 3 451.523 3.068 50 0 JGAAHL O=C([O-])c1ccc2c([C@@H](C(=O)[O-])N3CCN(c4ncccn4)CC3)cn(Cc3ccccc3)c2c1 ZINC000036356844 569771762 /nfs/dbraw/zinc/77/17/62/569771762.db2.gz CMWJTVOMSMLFNE-QHCPKHFHSA-N -2 3 471.517 3.126 50 0 JGAAHL O=C([O-])CCn1cc([C@H](C(=O)[O-])N2CCN(c3ccccn3)CC2)c2ccc(Br)cc21 ZINC000036358943 569772226 /nfs/dbraw/zinc/77/22/26/569772226.db2.gz PZSFEIYOIKIJFR-OAQYLSRUSA-N -2 3 487.354 3.221 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100877313 569773870 /nfs/dbraw/zinc/77/38/70/569773870.db2.gz BSFVOERALJXLNR-SJLPKXTDSA-N -2 3 456.296 3.055 50 0 JGAAHL CCOC(=O)c1[n-]n(C(=O)Nc2ccccc2)c2c([O-])n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2 ZINC000100914090 569775508 /nfs/dbraw/zinc/77/55/08/569775508.db2.gz YPCUATVOJGYEHQ-DOTOQJQBSA-N -2 3 474.395 3.030 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccccc2C)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100945878 569777304 /nfs/dbraw/zinc/77/73/04/569777304.db2.gz QSOQWRZUCZCCMM-AEFFLSMTSA-N -2 3 456.296 3.055 50 0 JGAAHL COC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100950667 569777753 /nfs/dbraw/zinc/77/77/53/569777753.db2.gz YCXGMQQBYLLMRS-HOCLYGCPSA-N -2 3 462.687 3.010 50 0 JGAAHL COC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000101172434 569785998 /nfs/dbraw/zinc/78/59/98/569785998.db2.gz RSRKZWWSCVEPRW-DOTOQJQBSA-N -2 3 476.714 3.318 50 0 JGAAHL COc1c2c(cc3c1[C@H](c1c(=O)[n-]c(=S)n(CCC4=CCCCC4)c1[O-])N(C)CC3)OCO2 ZINC000001323054 194085028 /nfs/dbraw/zinc/08/50/28/194085028.db2.gz NUMJOCRWDUIPFW-LJQANCHMSA-N -2 3 471.579 3.443 50 0 biogenic JGAAHL COc1cc([C@H]2[C@@H](C(=O)[O-])c3cc(OC)c(OC)cc3C(=O)N2C)cc(Br)c1[O-] ZINC000002455963 194161270 /nfs/dbraw/zinc/16/12/70/194161270.db2.gz GNWIGQNBLCWGST-IRXDYDNUSA-N -2 3 466.284 3.176 50 0 JGAAHL Cc1c([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C ZINC000003268480 194257487 /nfs/dbraw/zinc/25/74/87/194257487.db2.gz UCUCZUYKLXAAAR-UHFFFAOYSA-N -2 3 456.307 3.290 50 0 JGAAHL CCOc1ccc(-n2c([O-])c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)[n-]c2=S)cc1 ZINC000020756595 195215928 /nfs/dbraw/zinc/21/59/28/195215928.db2.gz BXHGQLZTWMJVST-LJQANCHMSA-N -2 3 483.546 3.314 50 0 biogenic JGAAHL CCOC(=O)[C@@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccc(OCC)cc3)cc2C(=O)[O-])C1 ZINC000033253410 521121319 /nfs/dbraw/zinc/12/13/19/521121319.db2.gz CBQJBZILFKYQIU-MRXNPFEDSA-N -2 3 476.551 3.364 50 0 JGAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(F)ccc4C)ccc3n2)CC1 ZINC000033256386 521696274 /nfs/dbraw/zinc/69/62/74/521696274.db2.gz NLZDAJWNRBSTLO-UHFFFAOYSA-N -2 3 472.542 3.323 50 0 JGAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccccc4C)ccc3n2)CC1 ZINC000033256377 521696883 /nfs/dbraw/zinc/69/68/83/521696883.db2.gz WVOWOOZMRGCVDY-UHFFFAOYSA-N -2 3 454.552 3.184 50 0 JGAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCCOC(C)C)c(=O)c3c2)cc1 ZINC000008595127 523995240 /nfs/dbraw/zinc/99/52/40/523995240.db2.gz DLTWGLSNIYCMBZ-UHFFFAOYSA-N -2 3 471.579 3.436 50 0 JGAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCCOC(C)C)c([O-])c3c2)cc1 ZINC000008595127 523995249 /nfs/dbraw/zinc/99/52/49/523995249.db2.gz DLTWGLSNIYCMBZ-UHFFFAOYSA-N -2 3 471.579 3.436 50 0 JGAAHL COc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCc4ccccc4)c(=O)c3c2)c1 ZINC000008595408 526209345 /nfs/dbraw/zinc/20/93/45/526209345.db2.gz YXZGBIWAHHBKMA-UHFFFAOYSA-N -2 3 477.542 3.310 50 0 JGAAHL COc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCc4ccccc4)c([O-])c3c2)c1 ZINC000008595408 526209348 /nfs/dbraw/zinc/20/93/48/526209348.db2.gz YXZGBIWAHHBKMA-UHFFFAOYSA-N -2 3 477.542 3.310 50 0 JGAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccc1N1CCN(c2ccccn2)CC1 ZINC000033253018 526352435 /nfs/dbraw/zinc/35/24/35/526352435.db2.gz HWZGCEJDEBIESU-UHFFFAOYSA-N -2 3 456.499 3.046 50 0 JGAAHL O=S(=O)([N-]c1ccc(F)cc1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000000916311 553847112 /nfs/dbraw/zinc/84/71/12/553847112.db2.gz JEGNBZGAFRHUMB-UHFFFAOYSA-N -2 3 464.496 3.199 50 0 JGAAHL COc1ccc(OC)c(-n2c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c(=O)[n-]c2=S)c1 ZINC000002149095 554068357 /nfs/dbraw/zinc/06/83/57/554068357.db2.gz MFTINYYBTUCIMQ-HXUWFJFHSA-N -2 3 450.520 3.334 50 0 biogenic JGAAHL Cc1cc(N2CCN(C(=O)Cc3c(C)c4c([O-])cc([O-])cc4oc3=O)CC2)nc2ccccc12 ZINC000009476598 555257478 /nfs/dbraw/zinc/25/74/78/555257478.db2.gz OVCCKMZDEPQNTQ-UHFFFAOYSA-N -2 3 459.502 3.261 50 0 JGAAHL COc1ccc(OC)c([C@@H](c2c([O-])[nH]c(=S)[n-]c2=O)N2CCN(c3ccccc3)CC2)c1 ZINC000020156078 555675900 /nfs/dbraw/zinc/67/59/00/555675900.db2.gz HNPRHODBWPFFQO-FQEVSTJZSA-N -2 3 454.552 3.067 50 0 JGAAHL CCCCn1c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[n-]c1=S ZINC000015834859 556020110 /nfs/dbraw/zinc/02/01/10/556020110.db2.gz NEYQVACUOOVWMQ-OAHLLOKOSA-N -2 3 476.555 3.135 50 0 JGAAHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(I)c1OC ZINC000019823931 556394878 /nfs/dbraw/zinc/39/48/78/556394878.db2.gz UGXWGUZXBXCMFG-UHFFFAOYSA-N -2 3 484.294 3.353 50 0 JGAAHL Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc([C@]4(C)NC(=O)[N-]C4=O)cc3)cc2)ccc1F ZINC000032824324 556505154 /nfs/dbraw/zinc/50/51/54/556505154.db2.gz STGCVIQOSPVLCD-DEOSSOPVSA-N -2 3 496.520 3.242 50 0 JGAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCc4ccco4)c(=O)c3c2)c1 ZINC000008584640 562940751 /nfs/dbraw/zinc/94/07/51/562940751.db2.gz ISALGMVRJMVITH-UHFFFAOYSA-N -2 3 451.504 3.469 50 0 aggregator JGAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCc4ccco4)c([O-])c3c2)c1 ZINC000008584640 562940753 /nfs/dbraw/zinc/94/07/53/562940753.db2.gz ISALGMVRJMVITH-UHFFFAOYSA-N -2 3 451.504 3.469 50 0 aggregator JGAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Br)s3)cc2C(=O)[O-])CC1 ZINC000063600912 569615683 /nfs/dbraw/zinc/61/56/83/569615683.db2.gz QDUUUJSHMVPAAY-UHFFFAOYSA-N -2 3 474.402 3.152 50 0 JGAAHL Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCCN(c3ncccn3)CC2)cc1C(=O)[O-] ZINC000033007372 569615470 /nfs/dbraw/zinc/61/54/70/569615470.db2.gz DMPYAWSPMLMCTB-UHFFFAOYSA-N -2 3 467.551 3.001 50 0 JGAAHL O=C([O-])c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000085593031 569710967 /nfs/dbraw/zinc/71/09/67/569710967.db2.gz DHMYPLCQEYHWIH-UHFFFAOYSA-N -2 3 495.557 3.237 50 0 JGAAHL NC(=O)COc1ccc([C@H](CC(=O)[O-])c2c([O-])ccc3c(=O)c(-c4ccc([O-])cc4)coc32)cc1 ZINC000096114867 569733929 /nfs/dbraw/zinc/73/39/29/569733929.db2.gz CKSNMFLZWZXKGH-IBGZPJMESA-N -3 3 475.453 3.342 50 0 biogenic JGAAHL Cn1c2ccccc2c([C@H](C(=O)[O-])N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C(=O)[O-] ZINC000036358811 569772224 /nfs/dbraw/zinc/77/22/24/569772224.db2.gz XEDAFVWQZHBNJA-LJQANCHMSA-N -2 3 462.428 3.238 50 0 JGAAHL COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(c3cccc(OC)c3)CC1)cn2CCC(=O)[O-] ZINC000036367196 569773117 /nfs/dbraw/zinc/77/31/17/569773117.db2.gz MUVQHKNEBWKXGC-DEOSSOPVSA-N -2 3 467.522 3.081 50 0 JGAAHL COC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100950662 569777782 /nfs/dbraw/zinc/77/77/82/569777782.db2.gz YCXGMQQBYLLMRS-GDBMZVCRSA-N -2 3 462.687 3.010 50 0 JGAAHL COc1c2c(cc3c1[C@@H](c1c(=O)[n-]c(=S)n(-c4cc(C)cc(C)c4)c1[O-])N(C)CC3)OCO2 ZINC000001321565 194084768 /nfs/dbraw/zinc/08/47/68/194084768.db2.gz MYDLFEGBHZPJQH-IBGZPJMESA-N -2 3 467.547 3.158 50 0 biogenic JGAAHL CCN(CCN(C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000033253977 521042569 /nfs/dbraw/zinc/04/25/69/521042569.db2.gz URGLVQZZUNIJFO-UHFFFAOYSA-N -2 3 470.389 3.336 50 0 JGAAHL CCOC(=O)[C@@H]1CCCN(c2ccc([N-]S(=O)(=O)c3cc(F)ccc3C)cc2C(=O)[O-])C1 ZINC000033253412 521120572 /nfs/dbraw/zinc/12/05/72/521120572.db2.gz ZTDKDUVIZOMQAY-OAHLLOKOSA-N -2 3 464.515 3.413 50 0 JGAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(CCOc3ccc(Cl)cc3)CC2)c2ccc(F)cc21 ZINC000036359599 527641398 /nfs/dbraw/zinc/64/13/98/527641398.db2.gz AHPCSMQHMHMIQD-QHCPKHFHSA-N -2 3 489.931 3.341 50 0 JGAAHL CCOC(=O)c1ccc([N-][C@@]([N-]S(=O)(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)cc1 ZINC000002314747 554145067 /nfs/dbraw/zinc/14/50/67/554145067.db2.gz YFPFVJYTBYSCSY-LJQANCHMSA-N -2 3 474.457 3.075 50 0 JGAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)c1 ZINC000006259850 554523220 /nfs/dbraw/zinc/52/32/20/554523220.db2.gz CKNHEHGGFFJNQZ-MRXNPFEDSA-N -2 3 496.541 3.336 50 0 JGAAHL COc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCCC[C@@H]4C)c(=O)c3c2)c1 ZINC000008813193 554695409 /nfs/dbraw/zinc/69/54/09/554695409.db2.gz LXHHGVRYCUVPRU-HNNXBMFYSA-N -2 3 455.536 3.352 50 0 JGAAHL COc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N4CCCC[C@@H]4C)c([O-])c3c2)c1 ZINC000008813193 554695410 /nfs/dbraw/zinc/69/54/10/554695410.db2.gz LXHHGVRYCUVPRU-HNNXBMFYSA-N -2 3 455.536 3.352 50 0 JGAAHL COc1ccccc1[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)ccc1C ZINC000009127515 554922632 /nfs/dbraw/zinc/92/26/32/554922632.db2.gz TWSHAZCHQLSJDF-UHFFFAOYSA-N -2 3 490.559 3.376 50 0 JGAAHL COc1ccc([N-]S(=O)(=O)c2ccc(O)c([N-]S(=O)(=O)c3cccc(F)c3)c2)cc1 ZINC000009493791 555276695 /nfs/dbraw/zinc/27/66/95/555276695.db2.gz JSQFZFJMHMHFIL-UHFFFAOYSA-N -2 3 452.485 3.142 50 0 JGAAHL O=C([N-]c1ccc(F)cc1F)c1nnc(C[N-]S(=O)(=O)c2cccc3cccnc32)s1 ZINC000015868474 556045707 /nfs/dbraw/zinc/04/57/07/556045707.db2.gz QRTMEEYRCIIREB-UHFFFAOYSA-N -2 3 461.475 3.095 50 0 JGAAHL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2C(=O)[O-])CC1 ZINC000032961605 556578118 /nfs/dbraw/zinc/57/81/18/556578118.db2.gz LPHFKTXCVJYGIO-UHFFFAOYSA-N -2 3 461.540 3.081 50 0 JGAAHL O=C(NC1CCCCC1)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O ZINC000006181541 569588874 /nfs/dbraw/zinc/58/88/74/569588874.db2.gz NKTCFPUVXCACBV-UHFFFAOYSA-N -2 3 483.546 3.163 50 0 JGAAHL O=C(NC1CCCCC1)c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-] ZINC000006181541 569588877 /nfs/dbraw/zinc/58/88/77/569588877.db2.gz NKTCFPUVXCACBV-UHFFFAOYSA-N -2 3 483.546 3.163 50 0 JGAAHL CCN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)c(C(=O)[O-])c2)CC1 ZINC000058058481 569601984 /nfs/dbraw/zinc/60/19/84/569601984.db2.gz ZORQRRXEMKTXJQ-UHFFFAOYSA-N -2 3 468.373 3.090 50 0 JGAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCN(c4ncccn4)CC3)cc2C(=O)[O-])cc1 ZINC000033007348 569615434 /nfs/dbraw/zinc/61/54/34/569615434.db2.gz XEKCSSQOIGIBEC-UHFFFAOYSA-N -2 3 481.578 3.255 50 0 JGAAHL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000035200286 569678104 /nfs/dbraw/zinc/67/81/04/569678104.db2.gz AANTZDBUEREVMC-UHFFFAOYSA-N -3 3 450.469 3.126 50 0 JGAAHL Cc1cccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)ccc2C)c1 ZINC000095351579 569722579 /nfs/dbraw/zinc/72/25/79/569722579.db2.gz KELUDBIZRKFTLO-UHFFFAOYSA-N -2 3 473.532 3.340 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccccc3Cl)c(=O)c1-2 ZINC000100737348 569768300 /nfs/dbraw/zinc/76/83/00/569768300.db2.gz YGBTZOLEGPOZQC-NVXWUHKLSA-N -2 3 476.714 3.400 50 0 JGAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc21 ZINC000036359229 569772471 /nfs/dbraw/zinc/77/24/71/569772471.db2.gz MTZBDOIZZAXXBG-BSBODGDASA-N -2 3 451.498 3.322 50 0 JGAAHL CCOC(=O)c1[n-]n(C(=O)Nc2ccccc2)c2c([O-])n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2 ZINC000100914086 569775502 /nfs/dbraw/zinc/77/55/02/569775502.db2.gz YPCUATVOJGYEHQ-NVXWUHKLSA-N -2 3 474.395 3.030 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2cccc(C)c2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100931209 569776288 /nfs/dbraw/zinc/77/62/88/569776288.db2.gz UUBYEWIMGZRZKS-FUHWJXTLSA-N -2 3 456.296 3.055 50 0 JGAAHL CCOC(=O)[N-]C(=S)Nc1cc2c(cc1[N-]C(=S)NC(=O)OCC)nc(C)n2C(=O)OCC ZINC000039929447 569812325 /nfs/dbraw/zinc/81/23/25/569812325.db2.gz PQOCEVKWTHQWTC-UHFFFAOYSA-N -2 3 496.571 3.235 50 0 JGAAHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)c1 ZINC000001166501 194057934 /nfs/dbraw/zinc/05/79/34/194057934.db2.gz UXGCCELBZYYEMN-UHFFFAOYSA-N -2 3 466.512 3.445 50 0 JGAAHL COc1c2c(cc3c1[C@H](c1c(=O)[n-]c(=S)n(-c4cc(C)cc(C)c4)c1[O-])N(C)CC3)OCO2 ZINC000001321564 194084728 /nfs/dbraw/zinc/08/47/28/194084728.db2.gz MYDLFEGBHZPJQH-LJQANCHMSA-N -2 3 467.547 3.158 50 0 biogenic JGAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cc([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000003201535 194238383 /nfs/dbraw/zinc/23/83/83/194238383.db2.gz KMYDBOQXPHSEFB-UHFFFAOYSA-N -3 3 468.459 3.265 50 0 JGAAHL CCCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2cc(Cl)ccc2OC)CC1 ZINC000058009315 195362088 /nfs/dbraw/zinc/36/20/88/195362088.db2.gz WTHAVCWDFGCKBR-UHFFFAOYSA-N -2 3 467.975 3.380 50 0 JGAAHL CCOC(=O)C1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])CC1 ZINC000033253523 520584484 /nfs/dbraw/zinc/58/44/84/520584484.db2.gz GWLFPHBKAMZRME-UHFFFAOYSA-N -2 3 468.478 3.243 50 0 JGAAHL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1 ZINC000016426587 523843696 /nfs/dbraw/zinc/84/36/96/523843696.db2.gz IOJCWGLTPPZJDI-UHFFFAOYSA-N -2 3 489.575 3.428 50 0 JGAAHL O=C([O-])c1ccc2c([C@H](C(=O)[O-])N3CCN(c4ncccn4)CC3)cn(Cc3ccccc3)c2c1 ZINC000036356845 526384632 /nfs/dbraw/zinc/38/46/32/526384632.db2.gz CMWJTVOMSMLFNE-HSZRJFAPSA-N -2 3 471.517 3.126 50 0 JGAAHL O=C([N-]c1ccccc1F)c1nnc(C[N-]S(=O)(=O)c2ccc(Br)cc2)s1 ZINC000064991753 527422460 /nfs/dbraw/zinc/42/24/60/527422460.db2.gz IDOBJCATAHQPDU-UHFFFAOYSA-N -2 3 471.333 3.171 50 0 JGAAHL COc1ccc(OC)c(-n2c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c(=O)[n-]c2=S)c1 ZINC000009353077 555117691 /nfs/dbraw/zinc/11/76/91/555117691.db2.gz MFTINYYBTUCIMQ-FQEVSTJZSA-N -2 3 450.520 3.334 50 0 biogenic JGAAHL COc1ccc([N-]S(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)c2)cc1 ZINC000009373294 555134918 /nfs/dbraw/zinc/13/49/18/555134918.db2.gz RZBVVBNPDXDWOX-UHFFFAOYSA-N -2 3 490.559 3.376 50 0 JGAAHL CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)Cn2c(-c3cccs3)n[n-]c2=S)c1 ZINC000014239535 555740721 /nfs/dbraw/zinc/74/07/21/555740721.db2.gz WRQAHHLKCKWJRU-UHFFFAOYSA-N -2 3 467.598 3.044 50 0 JGAAHL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2C(=O)[O-])CC1 ZINC000032961599 556578042 /nfs/dbraw/zinc/57/80/42/556578042.db2.gz LBEKYKATQNIOBX-UHFFFAOYSA-N -2 3 475.567 3.389 50 0 JGAAHL Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(C)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000032985288 569608421 /nfs/dbraw/zinc/60/84/21/569608421.db2.gz BKDFPILLNJQCJX-UHFFFAOYSA-N -2 3 454.552 3.102 50 0 JGAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCN(c4ncccn4)CC3)cc2C(=O)[O-])cc1 ZINC000033007396 569615397 /nfs/dbraw/zinc/61/53/97/569615397.db2.gz KNUPLQVHDPELDQ-UHFFFAOYSA-N -2 3 497.577 3.091 50 0 JGAAHL CCOC(=O)[C@@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccc(OCC)cc3)c(C(=O)[O-])c2)C1 ZINC000033007376 569615425 /nfs/dbraw/zinc/61/54/25/569615425.db2.gz SEKQTAKCMOUJTP-MRXNPFEDSA-N -2 3 476.551 3.364 50 0 JGAAHL Cn1cc([C@H](C(=O)[O-])N2CCN(CCOc3ccc(Cl)cc3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036352664 569771347 /nfs/dbraw/zinc/77/13/47/569771347.db2.gz LWAMFDCCIPTHBK-JOCHJYFZSA-N -2 3 471.941 3.352 50 0 JGAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(CCOc3ccc(Cl)cc3)CC2)c2ccc(F)cc21 ZINC000036359600 569772417 /nfs/dbraw/zinc/77/24/17/569772417.db2.gz AHPCSMQHMHMIQD-HSZRJFAPSA-N -2 3 489.931 3.341 50 0 JGAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3ccccc3)CC2)c2ccc(Br)cc21 ZINC000036365945 569772944 /nfs/dbraw/zinc/77/29/44/569772944.db2.gz BFBDROAAEFURFN-JOCHJYFZSA-N -2 3 486.366 3.432 50 0 JGAAHL COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(C/C=C/c3ccccc3)CC1)cn2CC(=O)[O-] ZINC000036370043 569773368 /nfs/dbraw/zinc/77/33/68/569773368.db2.gz IUQKGSUMZZAQBW-AAHGLTIQSA-N -2 3 463.534 3.191 50 0 biogenic JGAAHL COC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100950663 569777739 /nfs/dbraw/zinc/77/77/39/569777739.db2.gz YCXGMQQBYLLMRS-ZBFHGGJFSA-N -2 3 462.687 3.010 50 0 JGAAHL COC(=O)C[C@H](c1cccnc1)c1c([O-])c([C@H]2OCc3cnc(C)c([O-])c32)cc(C(C)=O)c1O ZINC000253413146 570098110 /nfs/dbraw/zinc/09/81/10/570098110.db2.gz TXYDSBFNGBTSSP-CRICUBBOSA-N -2 3 464.474 3.419 50 0 JGAAHL COc1cc([C@H]2[C@H](C(=O)[O-])c3cc(OC)c(OC)cc3C(=O)N2C)cc(Br)c1[O-] ZINC000002455965 194161289 /nfs/dbraw/zinc/16/12/89/194161289.db2.gz GNWIGQNBLCWGST-SJORKVTESA-N -2 3 466.284 3.176 50 0 JGAAHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)cc1 ZINC000002993123 194196929 /nfs/dbraw/zinc/19/69/29/194196929.db2.gz OWURDNKQRNZQGR-UHFFFAOYSA-N -2 3 475.548 3.255 50 0 JGAAHL Cc1c([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000003260426 194254800 /nfs/dbraw/zinc/25/48/00/194254800.db2.gz YRDMIAZUKWPKIR-UHFFFAOYSA-N -2 3 456.307 3.290 50 0 JGAAHL CCOC(=O)C1CCN(c2ccc([N-]S(=O)(=O)c3cc(F)ccc3C)cc2C(=O)[O-])CC1 ZINC000033253522 520585240 /nfs/dbraw/zinc/58/52/40/520585240.db2.gz QISQJOLFGBJZLM-UHFFFAOYSA-N -2 3 464.515 3.413 50 0 JGAAHL CCOC(=O)[C@H]1CCCN(c2ccc([N-]S(=O)(=O)c3cc(F)ccc3C)cc2C(=O)[O-])C1 ZINC000033253413 521302721 /nfs/dbraw/zinc/30/27/21/521302721.db2.gz ZTDKDUVIZOMQAY-HNNXBMFYSA-N -2 3 464.515 3.413 50 0 JGAAHL CCOC(=O)[C@H]1CCCN(c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])C1 ZINC000033253405 521303254 /nfs/dbraw/zinc/30/32/54/521303254.db2.gz HDYPWJVCHCLCCO-AWEZNQCLSA-N -2 3 450.488 3.104 50 0 JGAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(C)cc4C)ccc3n2)CC1 ZINC000033256363 521696695 /nfs/dbraw/zinc/69/66/95/521696695.db2.gz UTPYDUJRVQPUNS-UHFFFAOYSA-N -2 3 468.579 3.493 50 0 JGAAHL Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc3nc(N4CCN(C)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000033256355 524194001 /nfs/dbraw/zinc/19/40/01/524194001.db2.gz HAKZQIQQASGCIV-UHFFFAOYSA-N -2 3 454.552 3.102 50 0 JGAAHL O=C(COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000020426554 526945146 /nfs/dbraw/zinc/94/51/46/526945146.db2.gz CDSMKJNHHYGWRI-LJQANCHMSA-N -2 3 459.454 3.357 50 0 JGAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 ZINC000096493318 535742280 /nfs/dbraw/zinc/74/22/80/535742280.db2.gz QNLGVOLUCUCUEH-UHFFFAOYSA-N -2 3 476.505 3.154 50 0 JGAAHL CCOC(=O)[C@@]([O-])(c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(C)c1)C(F)(F)F ZINC000002260770 554121882 /nfs/dbraw/zinc/12/18/82/554121882.db2.gz DNWJTMKOXPGBEV-IBGZPJMESA-N -2 3 474.457 3.127 50 0 JGAAHL CCOC(=O)c1ccc([N-][C@]([N-]S(=O)(=O)c2ccccc2)(C(=O)OCC)C(F)(F)F)cc1 ZINC000002314748 554145051 /nfs/dbraw/zinc/14/50/51/554145051.db2.gz YFPFVJYTBYSCSY-IBGZPJMESA-N -2 3 474.457 3.075 50 0 JGAAHL COc1ccc([C@@H](CC(=O)[O-])NC(=O)CCc2c(C)c3ccc([O-])c(C)c3oc2=O)cc1OC ZINC000008765202 554665789 /nfs/dbraw/zinc/66/57/89/554665789.db2.gz VDQHEOMZGCDBSR-GOSISDBHSA-N -2 3 469.490 3.397 50 0 biogenic JGAAHL COC(=O)c1[n-]n(-c2ccccc2Cl)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000009008216 554862440 /nfs/dbraw/zinc/86/24/40/554862440.db2.gz YCXGMQQBYLLMRS-GOEBONIOSA-N -2 3 462.687 3.010 50 0 JGAAHL COCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc(C(C)C)cc3)cc2c1=O ZINC000009680199 555407637 /nfs/dbraw/zinc/40/76/37/555407637.db2.gz OVLMBRCUSWERIM-UHFFFAOYSA-N -2 3 457.552 3.219 50 0 JGAAHL COCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc(C(C)C)cc3)cc2c1[O-] ZINC000009680199 555407642 /nfs/dbraw/zinc/40/76/42/555407642.db2.gz OVLMBRCUSWERIM-UHFFFAOYSA-N -2 3 457.552 3.219 50 0 JGAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCc4cccnc4)c(=O)c3c2)c1 ZINC000009680135 555407891 /nfs/dbraw/zinc/40/78/91/555407891.db2.gz IKSFAQOOEKPVCR-UHFFFAOYSA-N -2 3 462.531 3.271 50 0 JGAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCc4cccnc4)c([O-])c3c2)c1 ZINC000009680135 555407894 /nfs/dbraw/zinc/40/78/94/555407894.db2.gz IKSFAQOOEKPVCR-UHFFFAOYSA-N -2 3 462.531 3.271 50 0 JGAAHL Cn1nc(CC(=O)Nc2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)ccc2[O-])c2ccccc2c1=O ZINC000025599190 556227147 /nfs/dbraw/zinc/22/71/47/556227147.db2.gz CLWDCBBEVQRZLY-UHFFFAOYSA-N -2 3 498.948 3.275 50 0 JGAAHL COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(NC(=O)CCCn3c(C)csc3=O)c2)cc1 ZINC000032753597 556486148 /nfs/dbraw/zinc/48/61/48/556486148.db2.gz ZEYYOAFZIKJBOO-UHFFFAOYSA-N -2 3 477.564 3.152 50 0 JGAAHL CCOC(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2C(=O)[O-])CC1 ZINC000032961611 556578068 /nfs/dbraw/zinc/57/80/68/556578068.db2.gz YDQDXQKGTDBIHH-UHFFFAOYSA-N -2 3 461.540 3.081 50 0 JGAAHL CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)[O-])c2)cc1 ZINC000032961645 556578401 /nfs/dbraw/zinc/57/84/01/556578401.db2.gz HGGLPLFVFGLBOW-UHFFFAOYSA-N -2 3 480.546 3.110 50 0 JGAAHL CC(C)c1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NC[C@H]4CCCO4)c(=O)c3c2)cc1 ZINC000008595201 562943757 /nfs/dbraw/zinc/94/37/57/562943757.db2.gz ZMQSJMYUMBWDLT-GOSISDBHSA-N -2 3 469.563 3.361 50 0 JGAAHL CC(C)c1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NC[C@H]4CCCO4)c([O-])c3c2)cc1 ZINC000008595201 562943759 /nfs/dbraw/zinc/94/37/59/562943759.db2.gz ZMQSJMYUMBWDLT-GOSISDBHSA-N -2 3 469.563 3.361 50 0 JGAAHL COc1cccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)N(C)Cc4ccco4)c(=O)c3c2)c1 ZINC000008670832 562949297 /nfs/dbraw/zinc/94/92/97/562949297.db2.gz OXPJIFWUIQYUNU-UHFFFAOYSA-N -2 3 467.503 3.203 50 0 JGAAHL COc1cccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)N(C)Cc4ccco4)c([O-])c3c2)c1 ZINC000008670832 562949298 /nfs/dbraw/zinc/94/92/98/562949298.db2.gz OXPJIFWUIQYUNU-UHFFFAOYSA-N -2 3 467.503 3.203 50 0 JGAAHL CCCN(CCC)C(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O ZINC000006181537 569588848 /nfs/dbraw/zinc/58/88/48/569588848.db2.gz FUTYZYCHLLAAIL-UHFFFAOYSA-N -2 3 485.562 3.362 50 0 JGAAHL CCCN(CCC)C(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-] ZINC000006181537 569588849 /nfs/dbraw/zinc/58/88/49/569588849.db2.gz FUTYZYCHLLAAIL-UHFFFAOYSA-N -2 3 485.562 3.362 50 0 JGAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(C(C)=O)cc4)ccc3n2)CC1 ZINC000032985286 569608476 /nfs/dbraw/zinc/60/84/76/569608476.db2.gz YMLHQZHQJHPLRJ-UHFFFAOYSA-N -2 3 482.562 3.078 50 0 JGAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2cccc(F)c2)ccc1N1CCC(CCN2CCOCC2)CC1 ZINC000064690874 569623975 /nfs/dbraw/zinc/62/39/75/569623975.db2.gz HWIRZWSIJARPNT-UHFFFAOYSA-N -2 3 491.585 3.263 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000100563775 569764762 /nfs/dbraw/zinc/76/47/62/569764762.db2.gz DJRUJBRYVWIWFO-FUHWJXTLSA-N -2 3 456.296 3.055 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccccc3Cl)c(=O)c1-2 ZINC000100737350 569768307 /nfs/dbraw/zinc/76/83/07/569768307.db2.gz YGBTZOLEGPOZQC-WBVHZDCISA-N -2 3 476.714 3.400 50 0 JGAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(Cc3cccc(Cl)c3)CC2)c2ccc(F)cc21 ZINC000036359049 569772222 /nfs/dbraw/zinc/77/22/22/569772222.db2.gz NFCHQJTXJQVYBI-QFIPXVFZSA-N -2 3 459.905 3.462 50 0 JGAAHL COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(c3ccccc3OC)CC1)cn2CCC(=O)[O-] ZINC000036359703 569772455 /nfs/dbraw/zinc/77/24/55/569772455.db2.gz NUWFTMAZXQHGLY-XMMPIXPASA-N -2 3 467.522 3.081 50 0 JGAAHL COC(=O)C[C@H](c1cccnc1)c1c([O-])c([C@@H]2OCc3cnc(C)c([O-])c32)cc(C(C)=O)c1O ZINC000253413148 570098102 /nfs/dbraw/zinc/09/81/02/570098102.db2.gz TXYDSBFNGBTSSP-NSYGIPOTSA-N -2 3 464.474 3.419 50 0 JGAAHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 ZINC000001133798 194040714 /nfs/dbraw/zinc/04/07/14/194040714.db2.gz PUAILMGGWXLTDW-UHFFFAOYSA-N -2 3 460.533 3.368 50 0 JGAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000001137617 194042702 /nfs/dbraw/zinc/04/27/02/194042702.db2.gz LAOABBLNHRLYMR-UHFFFAOYSA-N -2 3 460.533 3.368 50 0 JGAAHL CCOC(=O)[C@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccc(OCC)cc3)cc2C(=O)[O-])C1 ZINC000033253411 521303628 /nfs/dbraw/zinc/30/36/28/521303628.db2.gz CBQJBZILFKYQIU-INIZCTEOSA-N -2 3 476.551 3.364 50 0 JGAAHL Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCC(CCN3CCOCC3)CC2)c(C(=O)[O-])c1 ZINC000033253679 525333231 /nfs/dbraw/zinc/33/32/31/525333231.db2.gz KLOVFLGQSYBVLM-UHFFFAOYSA-N -2 3 487.622 3.433 50 0 JGAAHL Cn1c(SCC(=O)Nc2ccccc2C(=O)[O-])nnc1-c1cc(Br)ccc1[O-] ZINC000009096079 554894516 /nfs/dbraw/zinc/89/45/16/554894516.db2.gz IUFOAHUSTKWJFC-UHFFFAOYSA-N -2 3 463.313 3.379 50 0 JGAAHL CCOC(=O)c1[n-]n(C(=O)Nc2ccccc2)c2c([O-])n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2 ZINC000013396676 555395169 /nfs/dbraw/zinc/39/51/69/555395169.db2.gz YPCUATVOJGYEHQ-RDJZCZTQSA-N -2 3 474.395 3.030 50 0 JGAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCCOC(C)C)c(=O)c3c2)c1 ZINC000009680155 555407616 /nfs/dbraw/zinc/40/76/16/555407616.db2.gz SMUQCNSLCICWAA-UHFFFAOYSA-N -2 3 471.579 3.491 50 0 JGAAHL Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCCOC(C)C)c([O-])c3c2)c1 ZINC000009680155 555407622 /nfs/dbraw/zinc/40/76/22/555407622.db2.gz SMUQCNSLCICWAA-UHFFFAOYSA-N -2 3 471.579 3.491 50 0 JGAAHL O=C(Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cccc(-c2nnn[n-]2)c1 ZINC000009596294 555412710 /nfs/dbraw/zinc/41/27/10/555412710.db2.gz WSQIQFJGXCKTHU-UHFFFAOYSA-N -2 3 492.517 3.081 50 0 JGAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cccc(OS(=O)(=O)c2ccc(C)cc2)c1 ZINC000020058151 555621922 /nfs/dbraw/zinc/62/19/22/555621922.db2.gz XOCJZYWTWWWCRD-UHFFFAOYSA-N -2 3 454.508 3.417 50 0 JGAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCc4cccnc4)c(=O)c3c2)cc1 ZINC000020211905 555704668 /nfs/dbraw/zinc/70/46/68/555704668.db2.gz LEZHDPFCPBWVFI-UHFFFAOYSA-N -2 3 478.530 3.053 50 0 JGAAHL CCOc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCc4cccnc4)c([O-])c3c2)cc1 ZINC000020211905 555704671 /nfs/dbraw/zinc/70/46/71/555704671.db2.gz LEZHDPFCPBWVFI-UHFFFAOYSA-N -2 3 478.530 3.053 50 0 JGAAHL CCCSc1nc([O-])c(C(c2ccc(O)cc2)C2C(=O)N=C(SCCC)NC2=O)c(=O)[n-]1 ZINC000016213579 556129532 /nfs/dbraw/zinc/12/95/32/556129532.db2.gz NDFGMTOFBGIABU-UHFFFAOYSA-N -2 3 476.580 3.154 50 0 JGAAHL CCCSc1nc([O-])c(C(c2ccc(O)cc2)C2C(=O)N=C(SCCC)[N-]C2=O)c(=O)[n-]1 ZINC000016213579 556129536 /nfs/dbraw/zinc/12/95/36/556129536.db2.gz NDFGMTOFBGIABU-UHFFFAOYSA-N -3 3 476.580 3.154 50 0 JGAAHL O=C([N-]N1C(=O)NC2(CCCCC2)C1=O)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000012983503 556176668 /nfs/dbraw/zinc/17/66/68/556176668.db2.gz QJTJPUIVVCOOMD-UHFFFAOYSA-N -2 3 476.942 3.040 50 0 JGAAHL CCOc1c(I)cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1OC ZINC000019811943 556382615 /nfs/dbraw/zinc/38/26/15/556382615.db2.gz SYFLCCQTFVJOKF-UHFFFAOYSA-N -2 3 484.294 3.353 50 0 JGAAHL O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(c2ccc(F)cc2)CC1 ZINC000031820353 556408339 /nfs/dbraw/zinc/40/83/39/556408339.db2.gz ZMVRKODXMAFGLX-QHCPKHFHSA-N -2 3 468.485 3.058 50 0 JGAAHL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C=O)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000032932381 556547371 /nfs/dbraw/zinc/54/73/71/556547371.db2.gz KXRDPWSXDNUBGS-UHFFFAOYSA-N -2 3 489.550 3.255 50 0 JGAAHL Cc1nc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)[N-]c3ccccc3Cl)c2)cn1C ZINC000060341820 569608790 /nfs/dbraw/zinc/60/87/90/569608790.db2.gz TWYQFYXKRAMOKJ-UHFFFAOYSA-N -2 3 454.961 3.292 50 0 JGAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccn4)CC3)cc2C(=O)[O-])cc1 ZINC000033007052 569615199 /nfs/dbraw/zinc/61/51/99/569615199.db2.gz VFOGDWGKSQNJQJ-UHFFFAOYSA-N -2 3 482.562 3.306 50 0 JGAAHL CCOC(=O)[C@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccc(OCC)cc3)c(C(=O)[O-])c2)C1 ZINC000033007378 569615384 /nfs/dbraw/zinc/61/53/84/569615384.db2.gz SEKQTAKCMOUJTP-INIZCTEOSA-N -2 3 476.551 3.364 50 0 JGAAHL Cn1c2ccccc2c([C@@H](C(=O)[O-])N2CCN(CCOc3ccc(Cl)cc3)CC2)c1C(=O)[O-] ZINC000036354836 569771831 /nfs/dbraw/zinc/77/18/31/569771831.db2.gz ZBUWWGCJJMZIGZ-QFIPXVFZSA-N -2 3 471.941 3.352 50 0 JGAAHL COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(c3ccc(C)cc3C)CC1)cn2CC(=O)[O-] ZINC000036358962 569772250 /nfs/dbraw/zinc/77/22/50/569772250.db2.gz GUOFIJMMHYXWRC-XMMPIXPASA-N -2 3 451.523 3.299 50 0 JGAAHL Cn1cc([C@@H](C(=O)[O-])N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2cc(C(=O)[O-])ccc21 ZINC000036360077 569772577 /nfs/dbraw/zinc/77/25/77/569772577.db2.gz CFCMTBPIHHXQLU-IBGZPJMESA-N -2 3 462.428 3.238 50 0 JGAAHL O=C([O-])c1c([C@@H](C(=O)[O-])N2CCN(c3ncccn3)CC2)c2ccccc2n1Cc1ccccc1 ZINC000040284425 569823390 /nfs/dbraw/zinc/82/33/90/569823390.db2.gz CFTLRBUZNRVXNA-QFIPXVFZSA-N -2 3 471.517 3.126 50 0 JGAAHL COC(=O)C[C@@H](c1cccnc1)c1c([O-])c([C@H]2OCc3cnc(C)c([O-])c32)cc(C(C)=O)c1O ZINC000253413149 570098180 /nfs/dbraw/zinc/09/81/80/570098180.db2.gz TXYDSBFNGBTSSP-SSOJOUAXSA-N -2 3 464.474 3.419 50 0 JGAAHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(OC)ccc3OC)cc2)cc1 ZINC000001165864 194057352 /nfs/dbraw/zinc/05/73/52/194057352.db2.gz NEPZPLQRELLIMO-UHFFFAOYSA-N -2 3 478.548 3.314 50 0 JGAAHL CCN(CCN(C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000033253986 521045734 /nfs/dbraw/zinc/04/57/34/521045734.db2.gz GXNXLTPKNPCJQY-UHFFFAOYSA-N -2 3 455.964 3.236 50 0 JGAAHL O=C(c1cc(Br)ccc1[O-])N1CCN(C(=O)c2cc(Br)ccc2[O-])CC1 ZINC000042862400 526599243 /nfs/dbraw/zinc/59/92/43/526599243.db2.gz PYUFLBXCGLWCEO-UHFFFAOYSA-N -2 3 484.144 3.221 50 0 JGAAHL O=C(CN1CC(=O)Oc2ccccc21)Nc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC000006147745 526722481 /nfs/dbraw/zinc/72/24/81/526722481.db2.gz MXZRBBSKYJFWLV-UHFFFAOYSA-N -2 3 487.921 3.211 50 0 JGAAHL O=C([N-]c1ccc(F)cc1F)c1nnc(C[N-]S(=O)(=O)c2ccc(F)c(Cl)c2)s1 ZINC000064991817 527211792 /nfs/dbraw/zinc/21/17/92/527211792.db2.gz GDEMANURFHAPSK-UHFFFAOYSA-N -2 3 462.862 3.340 50 0 JGAAHL Cc1c([O-])ccc2c(C)c(CCC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)[O-])c(=O)oc12 ZINC000002127971 554058795 /nfs/dbraw/zinc/05/87/95/554058795.db2.gz OKYKXBCOGZRQEQ-FQEVSTJZSA-N -2 3 464.474 3.047 50 0 biogenic JGAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000009065010 554884948 /nfs/dbraw/zinc/88/49/48/554884948.db2.gz DJRUJBRYVWIWFO-WMZOPIPTSA-N -2 3 456.296 3.055 50 0 JGAAHL CCOCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(SC)c3)cc2c1=O ZINC000009680177 555407876 /nfs/dbraw/zinc/40/78/76/555407876.db2.gz UYCIESPSKXYPKV-UHFFFAOYSA-N -2 3 475.592 3.207 50 0 JGAAHL CCOCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(SC)c3)cc2c1[O-] ZINC000009680177 555407879 /nfs/dbraw/zinc/40/78/79/555407879.db2.gz UYCIESPSKXYPKV-UHFFFAOYSA-N -2 3 475.592 3.207 50 0 JGAAHL COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000013659875 555555913 /nfs/dbraw/zinc/55/59/13/555555913.db2.gz RMGGVRKIYNZARK-VSKRKVRLSA-N -2 3 460.442 3.150 50 0 JGAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000020310132 555767942 /nfs/dbraw/zinc/76/79/42/555767942.db2.gz HWJABQCBCWTQPS-UHFFFAOYSA-N -2 3 475.548 3.255 50 0 JGAAHL CCCCC/C=C/C/C=C\C=C\C=C\[C@@H](SC[C@@H](N)C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-] ZINC000025725318 556231483 /nfs/dbraw/zinc/23/14/83/556231483.db2.gz YEESKJGWJFYOOK-GKWRKXFUSA-N -2 3 496.670 3.427 50 0 JGAAHL O=C(c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1=O)N1CCCCCC1 ZINC000006181538 569588913 /nfs/dbraw/zinc/58/89/13/569588913.db2.gz AXLJVHCLUJFOKI-UHFFFAOYSA-N -2 3 483.546 3.116 50 0 JGAAHL O=C(c1cnc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2c1[O-])N1CCCCCC1 ZINC000006181538 569588914 /nfs/dbraw/zinc/58/89/14/569588914.db2.gz AXLJVHCLUJFOKI-UHFFFAOYSA-N -2 3 483.546 3.116 50 0 JGAAHL CCOC(=O)C1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C(C)=O)cc3)cc2C(=O)[O-])CC1 ZINC000032962095 569602864 /nfs/dbraw/zinc/60/28/64/569602864.db2.gz YNXZDKLKDNXCKJ-UHFFFAOYSA-N -2 3 474.535 3.168 50 0 JGAAHL CCN(CCN(C)C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000032971184 569603714 /nfs/dbraw/zinc/60/37/14/569603714.db2.gz IJFSVQKYEGQBJK-UHFFFAOYSA-N -2 3 476.418 3.398 50 0 JGAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cccc(F)c4)ccc3n2)CC1 ZINC000032985244 569608299 /nfs/dbraw/zinc/60/82/99/569608299.db2.gz MOGZPORJFLGVRE-UHFFFAOYSA-N -2 3 458.515 3.015 50 0 JGAAHL CCOC([O-])=NC(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000079207207 569707282 /nfs/dbraw/zinc/70/72/82/569707282.db2.gz HCZYCJQBQANUAE-UHFFFAOYSA-N -2 3 475.306 3.224 50 0 JGAAHL CCOC(=O)[N-]C(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000079207207 569707283 /nfs/dbraw/zinc/70/72/83/569707283.db2.gz HCZYCJQBQANUAE-UHFFFAOYSA-N -2 3 475.306 3.224 50 0 JGAAHL COC(=O)C[C@@H](c1ccc(OCC(N)=O)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114679 569733686 /nfs/dbraw/zinc/73/36/86/569733686.db2.gz KTXNDQRACUIFMR-SFHVURJKSA-N -2 3 489.480 3.430 50 0 biogenic JGAAHL COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(c3ccc(C)cc3C)CC1)cn2CC(=O)[O-] ZINC000036358961 569772231 /nfs/dbraw/zinc/77/22/31/569772231.db2.gz GUOFIJMMHYXWRC-DEOSSOPVSA-N -2 3 451.523 3.299 50 0 JGAAHL COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(C/C=C/c3ccccc3)CC1)cn2CC(=O)[O-] ZINC000036370044 569773340 /nfs/dbraw/zinc/77/33/40/569773340.db2.gz IUQKGSUMZZAQBW-JLEGMICCSA-N -2 3 463.534 3.191 50 0 biogenic JGAAHL CCOC(=O)c1[n-]n(-c2ccccc2C)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100945883 569777321 /nfs/dbraw/zinc/77/73/21/569777321.db2.gz QSOQWRZUCZCCMM-FUHWJXTLSA-N -2 3 456.296 3.055 50 0 JGAAHL COc1ccc(NC(=O)CCc2c(C)nc(C)[n-]c2=O)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000040013490 569813969 /nfs/dbraw/zinc/81/39/69/569813969.db2.gz IXZBUPVZCQMXGN-UHFFFAOYSA-N -2 3 490.969 3.421 50 0 JGAAHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1 ZINC000001149119 194049717 /nfs/dbraw/zinc/04/97/17/194049717.db2.gz YGIOQMNGDIJGPV-UHFFFAOYSA-N -2 3 478.548 3.314 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000096247039 130002196 /nfs/dbraw/zinc/00/21/96/130002196.db2.gz UZJRBXBWJZXSIB-WBVHZDCISA-N -2 3 476.714 3.400 50 0 JGAAHL CCCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(OC)cc4)ccc3n2)CC1 ZINC000033256326 519860027 /nfs/dbraw/zinc/86/00/27/519860027.db2.gz HVKQXTVITFWETO-UHFFFAOYSA-N -2 3 484.578 3.274 50 0 JGAAHL CCOC(=O)C1CCN(c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000033253520 520584704 /nfs/dbraw/zinc/58/47/04/520584704.db2.gz FGYBHCFULIMRTR-UHFFFAOYSA-N -2 3 450.488 3.104 50 0 JGAAHL Cc1cccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccn4)CC3)c(C(=O)[O-])c2)c1 ZINC000033253041 524806779 /nfs/dbraw/zinc/80/67/79/524806779.db2.gz GJPCKGCREQFVHG-UHFFFAOYSA-N -2 3 452.536 3.216 50 0 JGAAHL Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(N2CCN(c3ccccn3)CC2)c(C(=O)[O-])c1 ZINC000033253037 524875180 /nfs/dbraw/zinc/87/51/80/524875180.db2.gz GNTQZUWVTCWROA-UHFFFAOYSA-N -2 3 470.526 3.355 50 0 JGAAHL CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1 ZINC000016248550 525219804 /nfs/dbraw/zinc/21/98/04/525219804.db2.gz CVEZZMLMUFIXLI-UHFFFAOYSA-N -2 3 463.512 3.250 50 0 JGAAHL O=C([O-])c1cc(N2CCN(c3ccccn3)CC2)ccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000033259860 526348687 /nfs/dbraw/zinc/34/86/87/526348687.db2.gz OXDXRRWSGJDILU-UHFFFAOYSA-N -2 3 456.499 3.046 50 0 JGAAHL Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2)nc(C)n1 ZINC000002771482 554336550 /nfs/dbraw/zinc/33/65/50/554336550.db2.gz NHVYUDSYLDQYAJ-UHFFFAOYSA-N -2 3 497.396 3.458 50 0 JGAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCCOC(C)C)c(=O)c2c1 ZINC000008813188 554695402 /nfs/dbraw/zinc/69/54/02/554695402.db2.gz CQURLXVYZPJHKV-UHFFFAOYSA-N -2 3 457.552 3.182 50 0 JGAAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)NCCCOC(C)C)c([O-])c2c1 ZINC000008813188 554695404 /nfs/dbraw/zinc/69/54/04/554695404.db2.gz CQURLXVYZPJHKV-UHFFFAOYSA-N -2 3 457.552 3.182 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3ccc(C)cc3)c(=O)c1-2 ZINC000009065012 554884880 /nfs/dbraw/zinc/88/48/80/554884880.db2.gz DJRUJBRYVWIWFO-AEFFLSMTSA-N -2 3 456.296 3.055 50 0 JGAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCc4ccccn4)c(=O)c3c2)cc1 ZINC000009680054 555407466 /nfs/dbraw/zinc/40/74/66/555407466.db2.gz KGJYVRKCQHPHDF-UHFFFAOYSA-N -2 3 462.531 3.216 50 0 JGAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCc4ccccn4)c([O-])c3c2)cc1 ZINC000009680054 555407468 /nfs/dbraw/zinc/40/74/68/555407468.db2.gz KGJYVRKCQHPHDF-UHFFFAOYSA-N -2 3 462.531 3.216 50 0 JGAAHL Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)NC[C@H]3CCCO3)c(=O)c2c1 ZINC000009833897 555536646 /nfs/dbraw/zinc/53/66/46/555536646.db2.gz LVQHLQYRAQQMDR-CQSZACIVSA-N -2 3 475.954 3.200 50 0 JGAAHL Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)NC[C@H]3CCCO3)c([O-])c2c1 ZINC000009833897 555536648 /nfs/dbraw/zinc/53/66/48/555536648.db2.gz LVQHLQYRAQQMDR-CQSZACIVSA-N -2 3 475.954 3.200 50 0 JGAAHL Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(C)(=O)=O)cc2)c1 ZINC000010060238 555612364 /nfs/dbraw/zinc/61/23/64/555612364.db2.gz DUKVGBPJZPNYQL-UHFFFAOYSA-N -2 3 459.549 3.420 50 0 JGAAHL O=C(Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccc(-c2nnn[n-]2)cc1 ZINC000012541707 556016233 /nfs/dbraw/zinc/01/62/33/556016233.db2.gz IDSLKIPCXODGLL-UHFFFAOYSA-N -2 3 492.517 3.081 50 0 JGAAHL O=C(Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccc(-c2nn[n-]n2)cc1 ZINC000012541707 556016234 /nfs/dbraw/zinc/01/62/34/556016234.db2.gz IDSLKIPCXODGLL-UHFFFAOYSA-N -2 3 492.517 3.081 50 0 JGAAHL O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1 ZINC000013078933 556278477 /nfs/dbraw/zinc/27/84/77/556278477.db2.gz SQYAEVLEBISDKL-UHFFFAOYSA-N -3 3 460.533 3.305 50 0 JGAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2ccc(Cn3ccccc3=O)o2)c1 ZINC000029406041 556351511 /nfs/dbraw/zinc/35/15/11/556351511.db2.gz MWABQFYBQKVQFT-UHFFFAOYSA-N -2 3 495.513 3.257 50 0 JGAAHL Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc([C@@]4(C)NC(=O)[N-]C4=O)cc3)cc2)ccc1F ZINC000032824321 556505172 /nfs/dbraw/zinc/50/51/72/556505172.db2.gz STGCVIQOSPVLCD-XMMPIXPASA-N -2 3 496.520 3.242 50 0 JGAAHL CCOC(=O)[C@H]1CCCN(c2ccc([N-]S(=O)(=O)c3ccc(C(C)=O)cc3)cc2C(=O)[O-])C1 ZINC000032962062 569602851 /nfs/dbraw/zinc/60/28/51/569602851.db2.gz BRGDIGNONAMYLG-KRWDZBQOSA-N -2 3 474.535 3.168 50 0 JGAAHL CCc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCN(c3ccccn3)CC2)cc1C(=O)[O-] ZINC000033007075 569615214 /nfs/dbraw/zinc/61/52/14/569615214.db2.gz FTEVDLQJYALWHE-UHFFFAOYSA-N -2 3 466.563 3.470 50 0 JGAAHL CSc1nc2c(c(=O)[n-]1)C(c1ccc(Br)cc1)c1c(=O)[n-]c(SC)nc1O2 ZINC000095393847 569723110 /nfs/dbraw/zinc/72/31/10/569723110.db2.gz SVWOESHYQRECRW-UHFFFAOYSA-N -2 3 465.354 3.345 50 0 JGAAHL Cn1cc([C@H](C(=O)[O-])N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccc(C(=O)[O-])cc21 ZINC000036358012 569772126 /nfs/dbraw/zinc/77/21/26/569772126.db2.gz FNTUDBCVHRXVNF-LJQANCHMSA-N -2 3 462.428 3.238 50 0 JGAAHL Cn1c2ccccc2c([C@@H](C(=O)[O-])N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C(=O)[O-] ZINC000036358810 569772199 /nfs/dbraw/zinc/77/21/99/569772199.db2.gz XEDAFVWQZHBNJA-IBGZPJMESA-N -2 3 462.428 3.238 50 0 JGAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(Cc3cccc(Cl)c3)CC2)c2ccc(F)cc21 ZINC000036359050 569772264 /nfs/dbraw/zinc/77/22/64/569772264.db2.gz NFCHQJTXJQVYBI-JOCHJYFZSA-N -2 3 459.905 3.462 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2cccc(C)c2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100931206 569776292 /nfs/dbraw/zinc/77/62/92/569776292.db2.gz UUBYEWIMGZRZKS-AEFFLSMTSA-N -2 3 456.296 3.055 50 0 JGAAHL CCCc1nc2cc(NC(=S)[N-]C(=O)OCC)c(NC(=S)[N-]C(=O)OCC)cc2[nH]1 ZINC000003914845 194366776 /nfs/dbraw/zinc/36/67/76/194366776.db2.gz VJGQKCLDSWYOIM-UHFFFAOYSA-N -2 3 452.562 3.401 50 0 JGAAHL COc1ccc(CC(=O)Nc2cc(S(=O)(=O)[N-]c3ccccc3OC)ccc2[O-])c(OC)c1 ZINC000012630244 195062254 /nfs/dbraw/zinc/06/22/54/195062254.db2.gz UJHADVLOQYWWKS-UHFFFAOYSA-N -2 3 472.519 3.400 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000096247038 130002203 /nfs/dbraw/zinc/00/22/03/130002203.db2.gz UZJRBXBWJZXSIB-NVXWUHKLSA-N -2 3 476.714 3.400 50 0 JGAAHL CCOCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2c1=O ZINC000008595170 519894488 /nfs/dbraw/zinc/89/44/88/519894488.db2.gz PKRYAICSLNGLQK-UHFFFAOYSA-N -2 3 477.970 3.447 50 0 JGAAHL CCOCCCNC(=O)c1cnc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2c1[O-] ZINC000008595170 519894491 /nfs/dbraw/zinc/89/44/91/519894491.db2.gz PKRYAICSLNGLQK-UHFFFAOYSA-N -2 3 477.970 3.447 50 0 JGAAHL CCOc1ccc(-n2c([O-])c([C@@H]3NCCc4cc(OC)c(OC)cc43)c(=O)[n-]c2=S)cc1 ZINC000020517501 520830449 /nfs/dbraw/zinc/83/04/49/520830449.db2.gz CWIJRQLLXRPHTF-HXUWFJFHSA-N -2 3 455.536 3.252 50 0 JGAAHL COc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(C)CC4)cc(C(=O)[O-])c3c2)cc1Cl ZINC000033256369 525086267 /nfs/dbraw/zinc/08/62/67/525086267.db2.gz FBMUBXOBZJYGSY-UHFFFAOYSA-N -2 3 490.969 3.148 50 0 JGAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3noc(C[N-]S(=O)(=O)c4ccccc4)n3)cc2)cc1 ZINC000021702555 525596986 /nfs/dbraw/zinc/59/69/86/525596986.db2.gz GPVLOGQMRZUSGU-UHFFFAOYSA-N -2 3 484.559 3.324 50 0 JGAAHL O=C([N-]c1ccc(F)cc1F)c1nnc(C[N-]S(=O)(=O)c2ccc(Br)cc2)s1 ZINC000064991806 527212451 /nfs/dbraw/zinc/21/24/51/527212451.db2.gz NMOKWSXJOLTQRV-UHFFFAOYSA-N -2 3 489.323 3.310 50 0 JGAAHL COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1[O-] ZINC000001178016 553927037 /nfs/dbraw/zinc/92/70/37/553927037.db2.gz ZUSXLJOFGSTBTJ-POHAHGRESA-N -2 3 451.660 3.483 50 0 JGAAHL CSc1nc(COC(=O)c2cc(S(=O)(=O)[N-]c3cccc(C)c3)ccc2C)cc(=O)[n-]1 ZINC000009513374 555303741 /nfs/dbraw/zinc/30/37/41/555303741.db2.gz UIYIAZSUHXLHFU-UHFFFAOYSA-N -2 3 459.549 3.266 50 0 JGAAHL CC(C)CN1C(=O)C(=CNc2cccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)C(=O)[N-]C1=S ZINC000009635391 555342510 /nfs/dbraw/zinc/34/25/10/555342510.db2.gz FYUALVKNENRAAL-WQRHYEAKSA-N -2 3 493.010 3.336 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000009556421 555351332 /nfs/dbraw/zinc/35/13/32/555351332.db2.gz BSFVOERALJXLNR-AEFFLSMTSA-N -2 3 456.296 3.055 50 0 JGAAHL CCc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)NCc3cccnc3)c(=O)c2c1 ZINC000009680037 555407207 /nfs/dbraw/zinc/40/72/07/555407207.db2.gz OUAIEIRHXQGVCZ-UHFFFAOYSA-N -2 3 462.531 3.216 50 0 JGAAHL CCc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)NCc3cccnc3)c([O-])c2c1 ZINC000009680037 555407209 /nfs/dbraw/zinc/40/72/09/555407209.db2.gz OUAIEIRHXQGVCZ-UHFFFAOYSA-N -2 3 462.531 3.216 50 0 JGAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCc4ccco4)c(=O)c3c2)cc1 ZINC000009680056 555407281 /nfs/dbraw/zinc/40/72/81/555407281.db2.gz HYIWQBSHKBLUTP-UHFFFAOYSA-N -2 3 451.504 3.414 50 0 JGAAHL CCc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCc4ccco4)c([O-])c3c2)cc1 ZINC000009680056 555407284 /nfs/dbraw/zinc/40/72/84/555407284.db2.gz HYIWQBSHKBLUTP-UHFFFAOYSA-N -2 3 451.504 3.414 50 0 JGAAHL Cc1ccc(C(=O)[O-])cc1NC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000009692369 555419020 /nfs/dbraw/zinc/41/90/20/555419020.db2.gz RRNBIVRGUGYYFI-LJQANCHMSA-N -2 3 496.570 3.226 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2cccc(C)c2)c2c([O-])n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000013647889 555552240 /nfs/dbraw/zinc/55/22/40/555552240.db2.gz UUBYEWIMGZRZKS-WMZOPIPTSA-N -2 3 456.296 3.055 50 0 JGAAHL CCCCn1c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[n-]c1=S ZINC000015834862 556020014 /nfs/dbraw/zinc/02/00/14/556020014.db2.gz NEYQVACUOOVWMQ-HNNXBMFYSA-N -2 3 476.555 3.135 50 0 JGAAHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000008670776 562949277 /nfs/dbraw/zinc/94/92/77/562949277.db2.gz KEURXGXXXHDSIW-UHFFFAOYSA-N -2 3 484.534 3.426 50 0 JGAAHL CCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(F)cc4)ccc3n2)CC1 ZINC000032985144 569608293 /nfs/dbraw/zinc/60/82/93/569608293.db2.gz PGGLZJBZWJDTOH-UHFFFAOYSA-N -2 3 458.515 3.015 50 0 JGAAHL CCOC(=O)c1[n-]n(-c2ccc(Br)cc2)c2c([O-])n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000100563716 569764795 /nfs/dbraw/zinc/76/47/95/569764795.db2.gz UZJRBXBWJZXSIB-RDJZCZTQSA-N -2 3 476.714 3.400 50 0 JGAAHL COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(c3cccc(OC)c3)CC1)cn2CCC(=O)[O-] ZINC000036367198 569773136 /nfs/dbraw/zinc/77/31/36/569773136.db2.gz MUVQHKNEBWKXGC-XMMPIXPASA-N -2 3 467.522 3.081 50 0 JGAAHL COc1ccc2cc([C@H](CC(=O)[O-])c3c([O-])c(C(C)=O)c([O-])c4c(C)cc(=O)oc43)c(=O)n(C)c2c1 ZINC000253405554 570097139 /nfs/dbraw/zinc/09/71/39/570097139.db2.gz IIWWKUHPMDBEHB-HNNXBMFYSA-N -3 3 493.468 3.182 50 0 JGAAHL