smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCCCCC2)cc1C(=O)[O-] ZINC000033007357 570619974 /nfs/dbraw/zinc/61/99/74/570619974.db2.gz XLXSDFOSOSESQW-UHFFFAOYSA-N -2 3 388.489 3.874 50 0 GHAAHL CCCN(CCC)c1ccc([N-]S(=O)(=O)c2cccc(F)c2)cc1C(=O)[O-] ZINC000033253501 570861535 /nfs/dbraw/zinc/86/15/35/570861535.db2.gz AICOVENSDLPTHY-UHFFFAOYSA-N -2 3 394.468 3.951 50 0 GHAAHL Cc1cc(C)cc(-n2c(=O)c3[n-][n-]n(-c4ccc(Br)cc4)c=3c2=O)c1 ZINC000101078047 570899684 /nfs/dbraw/zinc/89/96/84/570899684.db2.gz HQDVQKPLHVRCNH-HOTGVXAUSA-N -2 3 399.248 3.564 50 0 GHAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccc1N1CCCCCC1 ZINC000032962096 570542528 /nfs/dbraw/zinc/54/25/28/570542528.db2.gz HANCVRKYSBGCLC-UHFFFAOYSA-N -2 3 392.452 3.705 50 0 GHAAHL CC(C)c1cccc(C(C)C)c1[N-]S(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000095995670 860738770 /nfs/dbraw/zinc/73/87/70/860738770.db2.gz WLHZXACHQKKAKK-UHFFFAOYSA-N -2 3 386.473 3.618 50 0 GHAAHL CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)c(C(=O)[O-])c1 ZINC000033007139 570619981 /nfs/dbraw/zinc/61/99/81/570619981.db2.gz CIEWTFBMZKBZJS-UHFFFAOYSA-N -2 3 380.441 3.561 50 0 GHAAHL CC[C@H](C)C(=O)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-] ZINC000012794914 570715265 /nfs/dbraw/zinc/71/52/65/570715265.db2.gz CLHHYZCNWFGPPL-NSHDSACASA-N -2 3 382.869 3.831 50 0 GHAAHL CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(CC)cc2)cc1C(=O)[O-] ZINC000033253365 570861428 /nfs/dbraw/zinc/86/14/28/570861428.db2.gz JPLXSRMURCZJLE-UHFFFAOYSA-N -2 3 390.505 3.984 50 0 GHAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCC3)cc2C(=O)[O-])cc1 ZINC000033007213 570619839 /nfs/dbraw/zinc/61/98/39/570619839.db2.gz LFNOIALUMMZHCY-UHFFFAOYSA-N -2 3 388.489 3.874 50 0 GHAAHL CCCCN(C)c1ccc([N-]S(=O)(=O)c2cc(F)ccc2C)cc1C(=O)[O-] ZINC000033253369 570861256 /nfs/dbraw/zinc/86/12/56/570861256.db2.gz ZQJUDNCVBCKEDK-UHFFFAOYSA-N -2 3 394.468 3.869 50 0 GHAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(C(F)(F)F)c4)c=3c2=O)cc1F ZINC000023125724 570909901 /nfs/dbraw/zinc/90/99/01/570909901.db2.gz YRJWCHUSEKAYJA-HUUCEWRRSA-N -2 3 392.312 3.651 50 0 GHAAHL CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)[O-] ZINC000033253370 570861184 /nfs/dbraw/zinc/86/11/84/570861184.db2.gz XOQPUSUEQYRQNW-UHFFFAOYSA-N -2 3 398.431 3.700 50 0 GHAAHL Cc1cc(C(=O)[O-])ccc1S(=O)(=O)[N-]c1ccc(Oc2ccncc2)cc1 ZINC000084101479 205392847 /nfs/dbraw/zinc/39/28/47/205392847.db2.gz VKQCDSPTDJNCKW-UHFFFAOYSA-N -2 3 384.413 3.681 50 0 GHAAHL CC(=O)c1ccc2c(c1[O-])[C@H](c1ccc(-c3ccccc3C(=O)[O-])o1)CC(=O)O2 ZINC000217928639 205943105 /nfs/dbraw/zinc/94/31/05/205943105.db2.gz LICRMFHNUCNWDT-HNNXBMFYSA-N -2 3 392.363 3.994 50 0 biogenic GHAAHL CC(C)OC(=O)NC([N-]c1ccccc1C(=O)[O-])(C(F)(F)F)C(F)(F)F ZINC000002050605 570272600 /nfs/dbraw/zinc/27/26/00/570272600.db2.gz QTRWNZRHWSHUSX-UHFFFAOYSA-N -2 3 388.264 3.752 50 0 GHAAHL CCOc1ccc(-c2n[n-]c(=S)n2CC(=O)Nc2ccc(C)cc2[O-])cc1 ZINC000013000611 570414657 /nfs/dbraw/zinc/41/46/57/570414657.db2.gz OFRFTKOEISOYNP-UHFFFAOYSA-N -2 3 384.461 3.659 50 0 GHAAHL CCCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3)cc2C(=O)[O-])cc1 ZINC000033007430 570620485 /nfs/dbraw/zinc/62/04/85/570620485.db2.gz RPDRAPUDSUURRT-UHFFFAOYSA-N -2 3 388.489 3.738 50 0 GHAAHL CCN(CC)c1ccc([N-]S(=O)(=O)c2cccc(Cl)c2C)cc1C(=O)[O-] ZINC000033253660 570861948 /nfs/dbraw/zinc/86/19/48/570861948.db2.gz MDFUMKPOKSIPHF-UHFFFAOYSA-N -2 3 396.896 3.994 50 0 GHAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)cc1Cl ZINC000102818523 570865323 /nfs/dbraw/zinc/86/53/23/570865323.db2.gz NSTJIJWDJGNOQC-MSOLQXFVSA-N -2 3 380.835 3.635 50 0 GHAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(C(F)(F)F)c4)c=3c2=O)cc1F ZINC000101260564 570900567 /nfs/dbraw/zinc/90/05/67/570900567.db2.gz YRJWCHUSEKAYJA-GJZGRUSLSA-N -2 3 392.312 3.651 50 0 GHAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1C(C)(C)C ZINC000008714940 204284697 /nfs/dbraw/zinc/28/46/97/204284697.db2.gz ODJIURXLXWOVNW-UHFFFAOYSA-N -2 3 377.462 3.882 50 0 GHAAHL CN(C)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1C(=O)[O-] ZINC000032962262 570542905 /nfs/dbraw/zinc/54/29/05/570542905.db2.gz FVNRXPDTBDMLCU-UHFFFAOYSA-N -2 3 389.260 3.558 50 0 GHAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1Br ZINC000041091693 205076324 /nfs/dbraw/zinc/07/63/24/205076324.db2.gz MBAJKYBKJGIAMV-UHFFFAOYSA-N -2 3 384.251 3.565 50 0 GHAAHL Cc1cccc(S(=O)(=O)[N-]c2ccc(N3CCCCCC3)c(C(=O)[O-])c2)c1 ZINC000032962112 570542363 /nfs/dbraw/zinc/54/23/63/570542363.db2.gz PLBUZMDJKRUDIV-UHFFFAOYSA-N -2 3 388.489 3.874 50 0 GHAAHL CC1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)c(C(=O)[O-])c3)cc2)CC1 ZINC000013183537 570750143 /nfs/dbraw/zinc/75/01/43/570750143.db2.gz VONKQYICARPZBV-UHFFFAOYSA-N -2 3 392.452 3.561 50 0 GHAAHL O=C(Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-])C1CCC1 ZINC000022993209 570758325 /nfs/dbraw/zinc/75/83/25/570758325.db2.gz HWVIOLTUEHCXMA-UHFFFAOYSA-N -2 3 380.853 3.585 50 0 GHAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(C(F)(F)F)c4)c=3c2=O)cc1 ZINC000101260499 570817441 /nfs/dbraw/zinc/81/74/41/570817441.db2.gz AVCPPPGGYBEPEZ-CVEARBPZSA-N -2 3 388.349 3.766 50 0 GHAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(C(F)(F)F)c4)c=3c2=O)cc1 ZINC000101260500 570817469 /nfs/dbraw/zinc/81/74/69/570817469.db2.gz AVCPPPGGYBEPEZ-JKSUJKDBSA-N -2 3 388.349 3.766 50 0 GHAAHL CCCN(CCC)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1C(=O)[O-] ZINC000033253486 570861487 /nfs/dbraw/zinc/86/14/87/570861487.db2.gz HMAKGTZYHITXFW-UHFFFAOYSA-N -2 3 394.468 3.951 50 0 GHAAHL CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)c(C(=O)[O-])c1 ZINC000033007217 570399363 /nfs/dbraw/zinc/39/93/63/570399363.db2.gz OJYGFNFJYYRYGE-UHFFFAOYSA-N -2 3 376.478 3.730 50 0 GHAAHL CCCCNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2)c2ccccc2c1[O-] ZINC000002505886 570947981 /nfs/dbraw/zinc/94/79/81/570947981.db2.gz FWAKIMOWBOTUJM-UHFFFAOYSA-N -2 3 398.484 3.876 50 0 GHAAHL CCc1ccc(S(=O)(=O)[N-]c2ccc(N(CC)CC)c(C(=O)[O-])c2)cc1 ZINC000033253650 570861941 /nfs/dbraw/zinc/86/19/41/570861941.db2.gz ZSYOWXFUUCIFHD-UHFFFAOYSA-N -2 3 376.478 3.594 50 0 GHAAHL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(OC(F)(F)F)cc2)c1C ZINC000008105405 204261543 /nfs/dbraw/zinc/26/15/43/204261543.db2.gz ZLLPJKYOOZFUMR-UHFFFAOYSA-N -2 3 389.351 3.701 50 0 GHAAHL CCOC(=O)C(CC(C(=O)OCC)=C([O-])c1ccccc1)=C([O-])c1ccccc1 ZINC000001725748 570267666 /nfs/dbraw/zinc/26/76/66/570267666.db2.gz FWWMZWILXXJXAE-RTBURBONSA-N -2 3 396.439 3.501 50 0 GHAAHL CCCCCC(=O)Nc1cc(S(=O)(=O)[N-]c2ccc(OC)cc2)ccc1[O-] ZINC000024755869 570391610 /nfs/dbraw/zinc/39/16/10/570391610.db2.gz SYMONBDMGPFTBD-UHFFFAOYSA-N -2 3 392.477 3.720 50 0 GHAAHL CC(C)(C)c1nc(C=Cc2cnc(-c3ccccn3)s2)c(C(=O)[O-])c(=O)[n-]1 ZINC000606442629 859836607 /nfs/dbraw/zinc/83/66/07/859836607.db2.gz YKVPXQUEQYFUDE-FPLPWBNLSA-N -2 3 382.445 3.867 50 0 GHAAHL CCOc1cc(C=NNc2cccc(C(=O)[O-])c2)cc(Br)c1[O-] ZINC000254485902 916739996 /nfs/dbraw/zinc/73/99/96/916739996.db2.gz GHVFPFYKEKIJFQ-UHFFFAOYSA-N -2 3 379.210 3.698 50 0 GHAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCC3)c(C(=O)[O-])c2)cc1 ZINC000032962099 204934136 /nfs/dbraw/zinc/93/41/36/204934136.db2.gz HYHUUKZVUCLATO-UHFFFAOYSA-N -2 3 388.489 3.874 50 0 GHAAHL COc1ccc(-c2nc3c(nc(-c4cccc(OC)c4[O-])cc3C(=O)[O-])[nH]2)cc1 ZINC000011694752 570343358 /nfs/dbraw/zinc/34/33/58/570343358.db2.gz XFIMLXOTNIZUCD-UHFFFAOYSA-N -2 3 391.383 3.713 50 0 GHAAHL CCOC(=O)C(CC(C(=O)OCC)=C([O-])c1ccccc1)=C([O-])c1ccccc1 ZINC000001725745 570267566 /nfs/dbraw/zinc/26/75/66/570267566.db2.gz FWWMZWILXXJXAE-OALUTQOASA-N -2 3 396.439 3.501 50 0 GHAAHL CCCCCC(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1[O-] ZINC000012521052 570828060 /nfs/dbraw/zinc/82/80/60/570828060.db2.gz WXUPATKZFFGXCG-UHFFFAOYSA-N -2 3 392.477 3.720 50 0 GHAAHL CCCn1cc(C(=O)c2cc(F)ccc2[O-])cc1-c1nc2ccsc2c(=O)[n-]1 ZINC000009458411 206329659 /nfs/dbraw/zinc/32/96/59/206329659.db2.gz VXEAFJIJYQNIAT-UHFFFAOYSA-N -2 3 397.431 3.939 50 0 GHAAHL CCc1noc(-c2cc(Cl)ccc2[N-]S(=O)(=O)c2cc(C)ccc2[O-])n1 ZINC000089295477 208104115 /nfs/dbraw/zinc/10/41/15/208104115.db2.gz BHMRUMXCLSRAOO-UHFFFAOYSA-N -2 3 393.852 3.767 50 0 GHAAHL CCCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1OCCC ZINC000095945913 208242036 /nfs/dbraw/zinc/24/20/36/208242036.db2.gz BSMDHUMCEGIGFY-UHFFFAOYSA-N -2 3 393.461 3.763 50 0 GHAAHL Cc1cc(C)cc(-n2c(=O)c3[n-][n-]n(-c4ccc(Br)cc4)c=3c2=O)c1 ZINC000101078050 208384665 /nfs/dbraw/zinc/38/46/65/208384665.db2.gz HQDVQKPLHVRCNH-JKSUJKDBSA-N -2 3 399.248 3.564 50 0 GHAAHL O=C(Nc1ccccc1[O-])c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1 ZINC000000645264 570279925 /nfs/dbraw/zinc/27/99/25/570279925.db2.gz OICSOIZQPJLUGX-UHFFFAOYSA-N -2 3 386.404 3.584 50 0 GHAAHL O=C([O-])c1cc(N2CCCCCC2)ccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000033007136 570620083 /nfs/dbraw/zinc/62/00/83/570620083.db2.gz MYOVDIAVBKIXFD-UHFFFAOYSA-N -2 3 392.452 3.705 50 0 GHAAHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)CC(C)(C)C)c1 ZINC000012630324 570692823 /nfs/dbraw/zinc/69/28/23/570692823.db2.gz LELOKYMMLGQFKH-UHFFFAOYSA-N -2 3 392.477 3.576 50 0 GHAAHL CCCCN(C)c1ccc([N-]S(=O)(=O)c2cccc(F)c2)cc1C(=O)[O-] ZINC000033253366 570861356 /nfs/dbraw/zinc/86/13/56/570861356.db2.gz ZOQIYTSNHAWQMN-UHFFFAOYSA-N -2 3 380.441 3.561 50 0 GHAAHL CCOc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)c(Cl)c4)c(=O)c2=3)cc1 ZINC000102818633 570865307 /nfs/dbraw/zinc/86/53/07/570865307.db2.gz WUNPXYSLXAANRA-IAGOWNOFSA-N -2 3 384.823 3.545 50 0 GHAAHL Cc1cc(C)cc(-n2c(=O)c3[n-][n-]n(-c4cccc(C(F)(F)F)c4)c=3c2=O)c1 ZINC000102818535 570865378 /nfs/dbraw/zinc/86/53/78/570865378.db2.gz NDXJMMADIJLPDS-CVEARBPZSA-N -2 3 388.349 3.820 50 0 GHAAHL Cc1cc([N-]C(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cs2)no1 ZINC000006681792 570938235 /nfs/dbraw/zinc/93/82/35/570938235.db2.gz JHRCHRMFHOOQHP-UHFFFAOYSA-N -2 3 397.865 3.751 50 0 GHAAHL Cc1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(C(F)(F)F)ccc1F ZINC000078751741 834353811 /nfs/dbraw/zinc/35/38/11/834353811.db2.gz ONRQREGDAHIYSJ-UHFFFAOYSA-N -2 3 383.344 3.713 50 0 GHAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc3oc(C)c(C(=O)[O-])c3c2)cc1 ZINC000006659108 570522879 /nfs/dbraw/zinc/52/28/79/570522879.db2.gz PZIINWZRGVOHKV-UHFFFAOYSA-N -2 3 375.402 3.639 50 0 GHAAHL Cc1ccc([C@@H](CC(=O)[O-])[N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000007990188 221022164 /nfs/dbraw/zinc/02/21/64/221022164.db2.gz SDLFUNMRJMOAST-CQSZACIVSA-N -2 3 388.272 3.796 50 0 GHAAHL CCCCN(C)c1ccc([N-]S(=O)(=O)c2cccc(C)c2)cc1C(=O)[O-] ZINC000033253373 570403451 /nfs/dbraw/zinc/40/34/51/570403451.db2.gz SGQUDOQBCWOKDZ-UHFFFAOYSA-N -2 3 376.478 3.730 50 0 GHAAHL O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@H]2c2cccnc2)cc1 ZINC000009009479 570546477 /nfs/dbraw/zinc/54/64/77/570546477.db2.gz PFGHSRCQERYJBN-OAQYLSRUSA-N -2 3 396.406 3.920 50 0 GHAAHL O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@H]2c2cccnc2)cc1 ZINC000009009479 570546479 /nfs/dbraw/zinc/54/64/79/570546479.db2.gz PFGHSRCQERYJBN-OAQYLSRUSA-N -2 3 396.406 3.920 50 0 GHAAHL O=C([O-])CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1ccc([O-])cc1 ZINC000004691346 570839960 /nfs/dbraw/zinc/83/99/60/570839960.db2.gz MUQWGZQINSEKMQ-UHFFFAOYSA-N -2 3 384.819 3.915 50 0 GHAAHL CCN(CC)c1ccc([N-]S(=O)(=O)c2ccc(C)c(C)c2)cc1C(=O)[O-] ZINC000033253645 570861987 /nfs/dbraw/zinc/86/19/87/570861987.db2.gz AHXIMWYKNZWVMR-UHFFFAOYSA-N -2 3 376.478 3.649 50 0 GHAAHL CCOC(=O)C(CC(C(=O)OCC)=C([O-])c1ccccc1)=C([O-])c1ccccc1 ZINC000016954774 207080140 /nfs/dbraw/zinc/08/01/40/207080140.db2.gz FWWMZWILXXJXAE-KDURUIRLSA-N -2 3 396.439 3.501 50 0 GHAAHL CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1C(=O)[O-] ZINC000033253350 207444093 /nfs/dbraw/zinc/44/40/93/207444093.db2.gz NAEMDCOGIHXDBP-UHFFFAOYSA-N -2 3 380.441 3.561 50 0 GHAAHL CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1C(=O)[O-] ZINC000033253355 207444588 /nfs/dbraw/zinc/44/45/88/207444588.db2.gz JCPMTLBRZHVOOI-UHFFFAOYSA-N -2 3 376.478 3.730 50 0 GHAAHL CCCCCn1c2ccccc2c([O-])c(-c2nc3ccccc3c(=O)[n-]2)c1=O ZINC000100329704 208375157 /nfs/dbraw/zinc/37/51/57/208375157.db2.gz WLHJOJMYPHNSSY-UHFFFAOYSA-N -2 3 375.428 3.801 50 0 GHAAHL CN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1C(=O)[O-] ZINC000033253455 570861463 /nfs/dbraw/zinc/86/14/63/570861463.db2.gz PHHILIIQAHLYQU-UHFFFAOYSA-N -2 3 396.468 3.822 50 0 GHAAHL O=C([O-])CCc1oc2cc([O-])c(Cl)cc2c(=O)c1-c1nc2ccccc2[n-]1 ZINC000023211648 570978373 /nfs/dbraw/zinc/97/83/73/570978373.db2.gz PUCIMLPGGHNSKI-UHFFFAOYSA-N -3 3 384.775 3.713 50 0 GHAAHL COc1ccc(Oc2ncccc2[N-]S(=O)(=O)c2cc(C)ccc2[O-])cc1 ZINC000084147577 571003216 /nfs/dbraw/zinc/00/32/16/571003216.db2.gz DJHNVOXGWWRSOD-UHFFFAOYSA-N -2 3 386.429 3.697 50 0 GHAAHL COc1ccccc1Oc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1 ZINC000033608418 570528321 /nfs/dbraw/zinc/52/83/21/570528321.db2.gz BIGHNVSRBRABMR-UHFFFAOYSA-N -2 3 399.424 3.987 50 0 GHAAHL CN(C)c1ccc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)[O-] ZINC000032962258 570542958 /nfs/dbraw/zinc/54/29/58/570542958.db2.gz QVQOVVZWGYXLPL-UHFFFAOYSA-N -2 3 376.478 3.549 50 0 GHAAHL Cn1cc(C(=O)c2cc(Cl)ccc2[O-])cc1-c1nc2ccsc2c(=O)[n-]1 ZINC000014139663 207012188 /nfs/dbraw/zinc/01/21/88/207012188.db2.gz MYFUGLMFDRXFOW-UHFFFAOYSA-N -2 3 385.832 3.580 50 0 GHAAHL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc([O-])c(C(F)(F)F)c2)c1C ZINC000079075835 570304199 /nfs/dbraw/zinc/30/41/99/570304199.db2.gz GTDDLSNIHPUVDH-UHFFFAOYSA-N -3 3 389.351 3.527 50 0 GHAAHL CC(C)[C@@H](C(=O)[O-])C(=O)[N-]C(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000220973927 570391094 /nfs/dbraw/zinc/39/10/94/570391094.db2.gz IRQWEUCLRQOOPC-VYBOSXCSSA-N -2 3 383.488 3.768 50 0 GHAAHL O=C(Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-])c1ccoc1 ZINC000012778720 571031939 /nfs/dbraw/zinc/03/19/39/571031939.db2.gz ADCHHVGNXJNWKO-UHFFFAOYSA-N -2 3 392.820 3.692 50 0 GHAAHL O=C([O-])c1cc(S(=O)(=O)[N-]CCC2=CCCCC2)c(Cl)cc1Cl ZINC000002363099 570719908 /nfs/dbraw/zinc/71/99/08/570719908.db2.gz KNOMBXWZUWZHGJ-UHFFFAOYSA-N -2 3 378.277 3.860 50 0 GHAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2cc(F)ccc2F)cc(Cl)c1Cl ZINC000058488382 570734562 /nfs/dbraw/zinc/73/45/62/570734562.db2.gz HMLHTLDVIDUSKQ-UHFFFAOYSA-N -2 3 382.171 3.771 50 0 GHAAHL CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@H]2c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000071283698 570887349 /nfs/dbraw/zinc/88/73/49/570887349.db2.gz GPAYFGRVDPVINU-ZDUSSCGKSA-N -2 3 381.388 3.839 50 0 GHAAHL Cc1cc(C)cc(-n2c(=O)c3[n-][n-]n(-c4ccc(Br)cc4)c=3c2=O)c1 ZINC000101078048 208385714 /nfs/dbraw/zinc/38/57/14/208385714.db2.gz HQDVQKPLHVRCNH-CVEARBPZSA-N -2 3 399.248 3.564 50 0 GHAAHL CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(CC)cc2)c(C(=O)[O-])c1 ZINC000033007342 570619804 /nfs/dbraw/zinc/61/98/04/570619804.db2.gz UGSFBCYBMDFTGR-UHFFFAOYSA-N -2 3 390.505 3.984 50 0 GHAAHL CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3)cc2C(=O)[O-])cc1 ZINC000033007298 570620048 /nfs/dbraw/zinc/62/00/48/570620048.db2.gz XQVLRBJXDGCPLP-UHFFFAOYSA-N -2 3 388.489 3.909 50 0 GHAAHL Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCC(C)CC2)c(C(=O)[O-])c1 ZINC000032962069 570542436 /nfs/dbraw/zinc/54/24/36/570542436.db2.gz JEFCDLBOKCAMJG-UHFFFAOYSA-N -2 3 388.489 3.730 50 0 GHAAHL COc1cc(-c2oc3c(c2CC(=O)[O-])c(=O)oc2ccccc32)cc(OC)c1[O-] ZINC000524731629 570766474 /nfs/dbraw/zinc/76/64/74/570766474.db2.gz FLKOWXYAHDFWFF-UHFFFAOYSA-N -2 3 396.351 3.556 50 0 biogenic GHAAHL CC1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000033253426 570861316 /nfs/dbraw/zinc/86/13/16/570861316.db2.gz MVQCXRUXVWCCDI-UHFFFAOYSA-N -2 3 392.452 3.561 50 0 GHAAHL CC(=O)N1CCc2ccccc2[C@@H]1c1c(=O)[n-]c(=S)n(C2CCCCC2)c1[O-] ZINC000101011196 208386046 /nfs/dbraw/zinc/38/60/46/208386046.db2.gz WVFZBINHBHCSMF-GOSISDBHSA-N -2 3 399.516 3.611 50 0 GHAAHL CC(=O)C=C([O-])c1c(C)[n-]n(-c2nc(-c3sccc3Cl)cs2)c1=O ZINC000100333129 208374533 /nfs/dbraw/zinc/37/45/33/208374533.db2.gz PVFUGJOQMQSHET-UHFFFAOYSA-N -2 3 381.866 3.887 50 0 GHAAHL O=c1c2c([O-])cc([O-])cc2oc(C(F)(F)F)c1-c1ccc2c(c1)OCCO2 ZINC000003203841 570332440 /nfs/dbraw/zinc/33/24/40/570332440.db2.gz WRHCXHSYKVXVMV-UHFFFAOYSA-N -2 3 380.274 3.661 50 0 biogenic GHAAHL CCOc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)c(Cl)c4)c(=O)c2=3)cc1 ZINC000033114650 570812801 /nfs/dbraw/zinc/81/28/01/570812801.db2.gz WUNPXYSLXAANRA-SJORKVTESA-N -2 3 384.823 3.545 50 0 GHAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2cccc(F)c2)ccc1N1CCCCCC1 ZINC000032962104 570542332 /nfs/dbraw/zinc/54/23/32/570542332.db2.gz FTQYWKPOVLHXFW-UHFFFAOYSA-N -2 3 392.452 3.705 50 0 GHAAHL CCN(CC)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1c(C)cc(C)cc1C ZINC000033254050 570861982 /nfs/dbraw/zinc/86/19/82/570861982.db2.gz TWLTYFNGXJFCEO-UHFFFAOYSA-N -2 3 390.505 3.957 50 0 GHAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)cc1Cl ZINC000102818518 570865365 /nfs/dbraw/zinc/86/53/65/570865365.db2.gz NSTJIJWDJGNOQC-ZWKOTPCHSA-N -2 3 380.835 3.635 50 0 GHAAHL CCOCCc1c([O-])nc(SC(c2ccccc2)c2ccccc2)[n-]c1=O ZINC000013957196 207006904 /nfs/dbraw/zinc/00/69/04/207006904.db2.gz KKBNAJQSJXILSU-UHFFFAOYSA-N -2 3 382.485 3.936 50 0 GHAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)cc1Cl ZINC000033114687 570813305 /nfs/dbraw/zinc/81/33/05/570813305.db2.gz NSTJIJWDJGNOQC-QZTJIDSGSA-N -2 3 380.835 3.635 50 0 GHAAHL Cc1cc([N-]C(=O)c2cc(S(=O)(=O)[N-]c3ccc(C)cc3C)cs2)no1 ZINC000006681797 570938363 /nfs/dbraw/zinc/93/83/63/570938363.db2.gz LRRYLPNFRJZOKK-UHFFFAOYSA-N -2 3 391.474 3.714 50 0 GHAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)cc2F)c(Cl)cc1Cl ZINC000003358104 601317523 /nfs/dbraw/zinc/31/75/23/601317523.db2.gz HRRMBGQIZBMGSK-UHFFFAOYSA-N -2 3 382.171 3.771 50 0 GHAAHL CC(C)(C)c1nc(C=Cc2cnc(-c3ccccn3)s2)c(C(=O)[O-])c(=O)[n-]1 ZINC000328593198 206230551 /nfs/dbraw/zinc/23/05/51/206230551.db2.gz YKVPXQUEQYFUDE-BQYQJAHWSA-N -2 3 382.445 3.867 50 0 GHAAHL CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1C(C)(C)C ZINC000032601669 207399905 /nfs/dbraw/zinc/39/99/05/207399905.db2.gz HLRBDFKMRSRWEV-UHFFFAOYSA-N -2 3 377.462 3.882 50 0 GHAAHL CCN(CC)c1ccc([N-]S(=O)(=O)c2cc(C)ccc2C)cc1C(=O)[O-] ZINC000033253639 570861965 /nfs/dbraw/zinc/86/19/65/570861965.db2.gz LWTCQMGBBXFNTL-UHFFFAOYSA-N -2 3 376.478 3.649 50 0 GHAAHL O=c1[n-]c(=S)n(C2CCCCC2)c([O-])c1[C@H]1NCCc2c3ccccc3[nH]c21 ZINC000017180928 570701649 /nfs/dbraw/zinc/70/16/49/570701649.db2.gz UOFAJPGULOPCKI-GOSISDBHSA-N -2 3 396.516 3.833 50 0 biogenic GHAAHL CCCCc1nc2cc([N-]S(=O)(=O)c3ccc(F)c(C(=O)[O-])c3)ccc2[nH]1 ZINC000170659390 571000594 /nfs/dbraw/zinc/00/05/94/571000594.db2.gz HJEGUCJXKJRNSO-UHFFFAOYSA-N -2 3 391.424 3.544 50 0 GHAAHL CCCCc1nc2ccc([N-]S(=O)(=O)c3ccc(F)c(C(=O)[O-])c3)cc2[nH]1 ZINC000170659390 571000597 /nfs/dbraw/zinc/00/05/97/571000597.db2.gz HJEGUCJXKJRNSO-UHFFFAOYSA-N -2 3 391.424 3.544 50 0 GHAAHL CC(=O)c1ccc2c(c1[O-])[C@@H](c1ccc(-c3ccc(C(=O)[O-])cc3)o1)CC(=O)O2 ZINC000217838431 894545641 /nfs/dbraw/zinc/54/56/41/894545641.db2.gz CRSPXDCVZBOAIV-OAHLLOKOSA-N -2 3 392.363 3.994 50 0 biogenic GHAAHL Cc1cc(C(=O)N2C[C@@H]3C[C@@H](c4ccccc4)CC[C@]3(C(=O)[O-])C2)ccc1[O-] ZINC000426701434 231253798 /nfs/dbraw/zinc/25/37/98/231253798.db2.gz OKCSWPYGLGLJHY-LTMIRXACSA-N -2 3 379.456 3.811 50 0 GHAAHL Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c(C)cc1Br ZINC000032601612 207398369 /nfs/dbraw/zinc/39/83/69/207398369.db2.gz HTPOIGVSLUXDLG-UHFFFAOYSA-N -2 3 384.251 3.565 50 0 GHAAHL CC(C)n1[n-]c(=O)c2c1[nH]c1nc(=O)sc-1c2-c1ccc([O-])c(Cl)c1 ZINC000072402874 208014863 /nfs/dbraw/zinc/01/48/63/208014863.db2.gz GRAHETZTRSAHGO-UHFFFAOYSA-N -2 3 376.825 3.647 50 0 GHAAHL COc1ccc(-c2n[n-]c(=S)n2CCC(=O)Nc2ccc(C)cc2[O-])cc1 ZINC000012854766 221238531 /nfs/dbraw/zinc/23/85/31/221238531.db2.gz YTRWGQGDNZDERU-UHFFFAOYSA-N -2 3 384.461 3.659 50 0 GHAAHL O=C(Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-])c1ccco1 ZINC000012909308 570291011 /nfs/dbraw/zinc/29/10/11/570291011.db2.gz GYYHKEMAQXMTQM-UHFFFAOYSA-N -2 3 392.820 3.692 50 0 GHAAHL Cc1cc(C)cc(-n2c(=O)c3[n-][n-]n(-c4cccc(C(F)(F)F)c4)c=3c2=O)c1 ZINC000033114706 570813199 /nfs/dbraw/zinc/81/31/99/570813199.db2.gz NDXJMMADIJLPDS-JKSUJKDBSA-N -2 3 388.349 3.820 50 0 GHAAHL CC[C@@H](C)C(=O)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-] ZINC000012794905 210011404 /nfs/dbraw/zinc/01/14/04/210011404.db2.gz CLHHYZCNWFGPPL-LLVKDONJSA-N -2 3 382.869 3.831 50 0 GHAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(C)CC3)c(C(=O)[O-])c2)cc1 ZINC000032962064 570542605 /nfs/dbraw/zinc/54/26/05/570542605.db2.gz GOLCYBXYCFEDFO-UHFFFAOYSA-N -2 3 388.489 3.730 50 0 GHAAHL CCCCN(CC)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1C(=O)[O-] ZINC000033253554 570861517 /nfs/dbraw/zinc/86/15/17/570861517.db2.gz IOMORKVSVSUFBG-UHFFFAOYSA-N -2 3 376.478 3.812 50 0 GHAAHL CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@@H]2c1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000071283699 211041790 /nfs/dbraw/zinc/04/17/90/211041790.db2.gz GPAYFGRVDPVINU-CYBMUJFWSA-N -2 3 381.388 3.839 50 0 GHAAHL CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@H]2c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000071283062 211043112 /nfs/dbraw/zinc/04/31/12/211043112.db2.gz WFWCGAPRLUGDKE-ZDUSSCGKSA-N -2 3 381.388 3.839 50 0 GHAAHL O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@@H]2c2ccccn2)cc1 ZINC000005027026 570424573 /nfs/dbraw/zinc/42/45/73/570424573.db2.gz XBJRLQVACSHZRE-NRFANRHFSA-N -2 3 396.406 3.920 50 0 GHAAHL O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@@H]2c2ccccn2)cc1 ZINC000005027026 570424574 /nfs/dbraw/zinc/42/45/74/570424574.db2.gz XBJRLQVACSHZRE-NRFANRHFSA-N -2 3 396.406 3.920 50 0 GHAAHL Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCC[C@@H](C)C2)cc1C(=O)[O-] ZINC000033007366 570619968 /nfs/dbraw/zinc/61/99/68/570619968.db2.gz NSQBRKQLLSFMTC-CQSZACIVSA-N -2 3 388.489 3.730 50 0 GHAAHL CCCCn1c([O-])c(C2=NN[C@H](c3ccc(C(C)C)cc3)C2)c(=O)[n-]c1=S ZINC000101495320 570824786 /nfs/dbraw/zinc/82/47/86/570824786.db2.gz KAOASLRZVNDLEE-HNNXBMFYSA-N -2 3 386.521 3.974 50 0 GHAAHL CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)CCC(=O)[O-])cc2[O-])cc1 ZINC000013843326 210094337 /nfs/dbraw/zinc/09/43/37/210094337.db2.gz XQNCLAQCGSZASZ-UHFFFAOYSA-N -2 3 384.432 3.745 50 0 GHAAHL CC(C)(C)c1cc([N-]C(=O)c2nnsc2[N-]C(=O)Nc2ccccc2)no1 ZINC000004477924 212064796 /nfs/dbraw/zinc/06/47/96/212064796.db2.gz HHWXARBQAHGOGU-UHFFFAOYSA-N -2 3 386.437 3.720 50 0 GHAAHL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(Br)ccc1Cl ZINC000061691884 570498559 /nfs/dbraw/zinc/49/85/59/570498559.db2.gz FFIZVOBHJADLNQ-UHFFFAOYSA-N -2 3 394.630 3.503 50 0 GHAAHL O=c1oc2ccc(Br)cc2cc1-c1c([O-])[n-]c2ccccc2c1=O ZINC000000853033 570533792 /nfs/dbraw/zinc/53/37/92/570533792.db2.gz NKJIYMCHTKRUBT-UHFFFAOYSA-N -2 3 384.185 3.770 50 0 GHAAHL O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2)ccc1N1CCCCCCC1 ZINC000032962169 570543038 /nfs/dbraw/zinc/54/30/38/570543038.db2.gz MTGGQIMAHFEQSG-UHFFFAOYSA-N -2 3 388.489 3.956 50 0 GHAAHL O=c1[n-]c(=S)n(C2CCCCC2)c([O-])c1[C@@H]1NCCc2c3ccccc3[nH]c21 ZINC000017180926 570701407 /nfs/dbraw/zinc/70/14/07/570701407.db2.gz UOFAJPGULOPCKI-SFHVURJKSA-N -2 3 396.516 3.833 50 0 biogenic GHAAHL CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@@H]2c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000071283063 211041847 /nfs/dbraw/zinc/04/18/47/211041847.db2.gz WFWCGAPRLUGDKE-CYBMUJFWSA-N -2 3 381.388 3.839 50 0 GHAAHL CCC(=O)[N-]C([N-]c1ccc(Br)cn1)(C(F)(F)F)C(F)(F)F ZINC000019944493 210310951 /nfs/dbraw/zinc/31/09/51/210310951.db2.gz SYCNSLYQAXVHOH-UHFFFAOYSA-N -2 3 394.113 3.603 50 0 GHAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1C(C)(C)C ZINC000032601608 570512136 /nfs/dbraw/zinc/51/21/36/570512136.db2.gz AKYWBPSVPADNBR-UHFFFAOYSA-N -2 3 377.462 3.882 50 0 GHAAHL CCN(CC)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2C)cc1C(=O)[O-] ZINC000033253644 570861710 /nfs/dbraw/zinc/86/17/10/570861710.db2.gz GMDBFVDOJGEOAS-UHFFFAOYSA-N -2 3 376.478 3.649 50 0 GHAAHL Cc1cc(C)cc(-n2c(=O)c3[n-][n-]n(-c4cccc(C(F)(F)F)c4)c=3c2=O)c1 ZINC000102818537 570865305 /nfs/dbraw/zinc/86/53/05/570865305.db2.gz NDXJMMADIJLPDS-HZPDHXFCSA-N -2 3 388.349 3.820 50 0 GHAAHL Cc1c([O-])ccc2c(CSc3nc(C(F)(F)F)cc(=O)[n-]3)cc(=O)oc12 ZINC000109713327 570921936 /nfs/dbraw/zinc/92/19/36/570921936.db2.gz AWERDDDTCVVSIH-UHFFFAOYSA-N -2 3 384.335 3.614 50 0 GHAAHL COc1cc(/C=C/c2ncc(/C=C/C(=O)[O-])s2)cc(Br)c1[O-] ZINC000170651770 860519177 /nfs/dbraw/zinc/51/91/77/860519177.db2.gz RIUJZEQUXILADS-ZUVMSYQZSA-N -2 3 382.235 3.888 50 0 GHAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(C(F)(F)F)c4)c=3c2=O)cc1 ZINC000023125717 570909942 /nfs/dbraw/zinc/90/99/42/570909942.db2.gz AVCPPPGGYBEPEZ-HZPDHXFCSA-N -2 3 388.349 3.766 50 0 GHAAHL C[C@@H]1C[C@H](C)CN(c2ccc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])C1 ZINC000004297034 570366135 /nfs/dbraw/zinc/36/61/35/570366135.db2.gz XCDSCWAYQOCMPY-GASCZTMLSA-N -2 3 388.489 3.668 50 0 GHAAHL O=C([O-])c1ccc(COc2ccc(C=C3SC(=O)[N-]C3=O)cc2Cl)cc1 ZINC000004695521 570393845 /nfs/dbraw/zinc/39/38/45/570393845.db2.gz PPGWVCJAWPEZQZ-OVCLIPMQSA-N -2 3 389.816 3.941 50 0 GHAAHL CC[C@H](C)c1c([O-])nc(SCC(=O)Nc2cccc3ccccc32)[n-]c1=O ZINC000017086370 210204885 /nfs/dbraw/zinc/20/48/85/210204885.db2.gz WUXFZVGQPXQEBS-LBPRGKRZSA-N -2 3 383.473 3.873 50 0 GHAAHL O=S(=O)([N-]c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1 ZINC000000947921 209281941 /nfs/dbraw/zinc/28/19/41/209281941.db2.gz HTCRJPLMWKJJNZ-UHFFFAOYSA-N -2 3 399.312 3.800 50 0 GHAAHL O=C([O-])c1ccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2[O-])C3=O)cc1 ZINC000000716775 209262234 /nfs/dbraw/zinc/26/22/34/209262234.db2.gz NJNSRPNWTZVFIM-UHFFFAOYSA-N -2 3 375.336 3.683 50 0 GHAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c(C)c1C(=O)[O-] ZINC000089626541 211182614 /nfs/dbraw/zinc/18/26/14/211182614.db2.gz JTWCLWVVNUNXEV-UHFFFAOYSA-N -2 3 384.251 3.565 50 0 GHAAHL CCCN(CCC)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1C(=O)[O-] ZINC000033253489 570403262 /nfs/dbraw/zinc/40/32/62/570403262.db2.gz RHNQRJGWPMRBJL-UHFFFAOYSA-N -2 3 376.478 3.812 50 0 GHAAHL CC1CCN(c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000032962068 570542559 /nfs/dbraw/zinc/54/25/59/570542559.db2.gz ZSTLTPKQFFZRKG-UHFFFAOYSA-N -2 3 392.452 3.561 50 0 GHAAHL Cc1nc(Nc2ccc(O)c(C(=O)[O-])c2)[n-]c(=O)c1Cc1ccc(Cl)cc1 ZINC000025497853 570415000 /nfs/dbraw/zinc/41/50/00/570415000.db2.gz NIYMSKKRKVIPQR-UHFFFAOYSA-N -2 3 385.807 3.882 50 0 GHAAHL CCCCn1c([O-])c(C2=NN[C@@H](c3ccc(C(C)C)cc3)C2)c(=O)[n-]c1=S ZINC000101495321 570825061 /nfs/dbraw/zinc/82/50/61/570825061.db2.gz KAOASLRZVNDLEE-OAHLLOKOSA-N -2 3 386.521 3.974 50 0 GHAAHL CCCCC(=O)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-] ZINC000013006605 210045339 /nfs/dbraw/zinc/04/53/39/210045339.db2.gz KBYHDGPQFBHEOQ-UHFFFAOYSA-N -2 3 382.869 3.975 50 0 GHAAHL CC(=O)N1CCc2ccccc2[C@H]1c1c(=O)[n-]c(=S)n(C2CCCCC2)c1[O-] ZINC000101011200 211394678 /nfs/dbraw/zinc/39/46/78/211394678.db2.gz WVFZBINHBHCSMF-SFHVURJKSA-N -2 3 399.516 3.611 50 0 GHAAHL Cc1cccc(S(=O)(=O)[N-]c2ccc(N3CCC(C)CC3)c(C(=O)[O-])c2)c1 ZINC000032962073 570397697 /nfs/dbraw/zinc/39/76/97/570397697.db2.gz OTAVAIASGDJDSB-UHFFFAOYSA-N -2 3 388.489 3.730 50 0 GHAAHL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2cc(Cl)c(N)c(Cl)c2)c1C ZINC000005109725 570419381 /nfs/dbraw/zinc/41/93/81/570419381.db2.gz MRPPMFDRHMEIPQ-UHFFFAOYSA-N -2 3 389.260 3.691 50 0 GHAAHL Cc1ccc([O-])c(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2-n2cccn2)c1 ZINC000071945500 211064823 /nfs/dbraw/zinc/06/48/23/211064823.db2.gz DPBXFMCBODVAKD-UHFFFAOYSA-N -2 3 397.378 3.706 50 0 GHAAHL O=C(Nc1ccccc1[O-])c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000023055318 570342481 /nfs/dbraw/zinc/34/24/81/570342481.db2.gz MPVOVIYCDQJYLF-UHFFFAOYSA-N -2 3 386.404 3.584 50 0 GHAAHL C[C@H](c1cccs1)n1[n-]ccc1=NC(=O)CC1(CC(=O)[O-])CCCCC1 ZINC000254763440 853797526 /nfs/dbraw/zinc/79/75/26/853797526.db2.gz MEGFSEWXGCARRF-CQSZACIVSA-N -2 3 375.494 3.730 50 0 GHAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(N3CCCCC3)cc2)ccc1Cl ZINC000003263276 570844485 /nfs/dbraw/zinc/84/44/85/570844485.db2.gz MVOJYOWURUXKQO-UHFFFAOYSA-N -2 3 394.880 3.829 50 0 GHAAHL Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2C)ccc1Br ZINC000012544756 570845006 /nfs/dbraw/zinc/84/50/06/570845006.db2.gz BVHJURQSLQMMTC-UHFFFAOYSA-N -2 3 384.251 3.565 50 0 GHAAHL COc1ccc(-c2c(=O)c3c([O-])cc([O-])cc3oc2C(F)(F)F)cc1OC ZINC000005605259 209230814 /nfs/dbraw/zinc/23/08/14/209230814.db2.gz XDOQFWYQBDDOAF-UHFFFAOYSA-N -2 3 382.290 3.907 50 0 biogenic GHAAHL Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCC[C@H](C)C2)cc1C(=O)[O-] ZINC000033007368 570620068 /nfs/dbraw/zinc/62/00/68/570620068.db2.gz NSQBRKQLLSFMTC-AWEZNQCLSA-N -2 3 388.489 3.730 50 0 GHAAHL CCCCn1c([O-])c(C2=NN[C@@H](c3ccc(Cl)cc3)C2)c(=O)[n-]c1=S ZINC000101763506 570833427 /nfs/dbraw/zinc/83/34/27/570833427.db2.gz CUTBNCYOGGUJQE-GFCCVEGCSA-N -2 3 378.885 3.504 50 0 GHAAHL O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@H]2c2ccccn2)cc1 ZINC000005027025 570424577 /nfs/dbraw/zinc/42/45/77/570424577.db2.gz XBJRLQVACSHZRE-OAQYLSRUSA-N -2 3 396.406 3.920 50 0 GHAAHL O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@H]2c2ccccn2)cc1 ZINC000005027025 570424579 /nfs/dbraw/zinc/42/45/79/570424579.db2.gz XBJRLQVACSHZRE-OAQYLSRUSA-N -2 3 396.406 3.920 50 0 GHAAHL Cc1cc(C)cc(-n2c(=O)c3[n-][n-]n(-c4ccc(Br)cc4)c=3c2=O)c1 ZINC000023125747 570910048 /nfs/dbraw/zinc/91/00/48/570910048.db2.gz HQDVQKPLHVRCNH-HZPDHXFCSA-N -2 3 399.248 3.564 50 0 GHAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(C(F)(F)F)c4)c=3c2=O)cc1F ZINC000101260569 211396857 /nfs/dbraw/zinc/39/68/57/211396857.db2.gz YRJWCHUSEKAYJA-LSDHHAIUSA-N -2 3 392.312 3.651 50 0 GHAAHL O=S(=O)([N-]c1cccc(-c2nnn[n-]2)c1)c1ccc(C2CCCCC2)cc1 ZINC000007709251 221007334 /nfs/dbraw/zinc/00/73/34/221007334.db2.gz SEFUMLIGZFYMDG-UHFFFAOYSA-N -2 3 383.477 3.715 50 0 GHAAHL O=S(=O)([N-]c1cccc(-c2nn[n-]n2)c1)c1ccc(C2CCCCC2)cc1 ZINC000007709251 221007338 /nfs/dbraw/zinc/00/73/38/221007338.db2.gz SEFUMLIGZFYMDG-UHFFFAOYSA-N -2 3 383.477 3.715 50 0 GHAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2C)cc1C(=O)[O-] ZINC000013349738 221266079 /nfs/dbraw/zinc/26/60/79/221266079.db2.gz RCVGIBSAVCKJPT-UHFFFAOYSA-N -2 3 384.251 3.565 50 0 GHAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OCc2ccccc2)cc1 ZINC000004663874 570390907 /nfs/dbraw/zinc/39/09/07/570390907.db2.gz YARHBPQUTGUPCV-UHFFFAOYSA-N -2 3 390.443 3.920 50 0 GHAAHL CC(C)c1ccc(-n2c([O-])c([C@H]3NCCc4ccccc43)c(=O)[n-]c2=S)cc1 ZINC000017197988 221380497 /nfs/dbraw/zinc/38/04/97/221380497.db2.gz CAQLXFCGKVKQHU-IBGZPJMESA-N -2 3 393.512 3.959 50 0 GHAAHL Cc1cc([O-])c(C(c2ccc(C(C)C)cc2)c2c([O-])cc(C)oc2=O)c(=O)o1 ZINC000085396429 222323696 /nfs/dbraw/zinc/32/36/96/222323696.db2.gz LQTXTUKNRSBLEE-UHFFFAOYSA-N -2 3 382.412 3.925 50 0 GHAAHL C[C@@H]1C[C@@H](C)CN(c2ccc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])C1 ZINC000004297036 570366193 /nfs/dbraw/zinc/36/61/93/570366193.db2.gz XCDSCWAYQOCMPY-HUUCEWRRSA-N -2 3 388.489 3.668 50 0 GHAAHL O=C([O-])Cc1sc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)nc1[O-] ZINC000004307631 570366727 /nfs/dbraw/zinc/36/67/27/570366727.db2.gz OYVSGKHNFDDUPF-LBPRGKRZSA-N -2 3 396.346 3.756 50 0 GHAAHL Cc1c(=O)[n-]c(SCc2nc(C(F)(F)F)cc(=O)[n-]2)nc1-c1ccccc1 ZINC000163914906 570726343 /nfs/dbraw/zinc/72/63/43/570726343.db2.gz DLLORZSSMTYBMV-UHFFFAOYSA-N -2 3 394.378 3.552 50 0 GHAAHL Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCCCCC2)c(C(=O)[O-])c1 ZINC000032962105 570542402 /nfs/dbraw/zinc/54/24/02/570542402.db2.gz QNXDGUJQNNPMCJ-UHFFFAOYSA-N -2 3 388.489 3.874 50 0 GHAAHL C[C@H]1C[C@H](C)CN(c2ccc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])C1 ZINC000004297035 570366177 /nfs/dbraw/zinc/36/61/77/570366177.db2.gz XCDSCWAYQOCMPY-GJZGRUSLSA-N -2 3 388.489 3.668 50 0 GHAAHL CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccccc2C)c(C(=O)[O-])c1 ZINC000033007364 570619907 /nfs/dbraw/zinc/61/99/07/570619907.db2.gz GZMXFSSFAOERDG-UHFFFAOYSA-N -2 3 376.478 3.730 50 0 GHAAHL CCOc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)c(Cl)c4)c(=O)c2=3)cc1 ZINC000102818629 570865368 /nfs/dbraw/zinc/86/53/68/570865368.db2.gz WUNPXYSLXAANRA-DLBZAZTESA-N -2 3 384.823 3.545 50 0 GHAAHL CCN(CC)c1ccc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)cc1C(=O)[O-] ZINC000033253633 570861375 /nfs/dbraw/zinc/86/13/75/570861375.db2.gz KNQSZUNUNJQNQJ-UHFFFAOYSA-N -2 3 390.505 3.957 50 0 GHAAHL Cc1cc(C)cc(-n2c(=O)c3[n-][n-]n(-c4cccc(C(F)(F)F)c4)c=3c2=O)c1 ZINC000102818533 570865373 /nfs/dbraw/zinc/86/53/73/570865373.db2.gz NDXJMMADIJLPDS-HOTGVXAUSA-N -2 3 388.349 3.820 50 0 GHAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1Br ZINC000041091694 221937846 /nfs/dbraw/zinc/93/78/46/221937846.db2.gz IGSLDRLTIMAQKK-UHFFFAOYSA-N -2 3 384.251 3.565 50 0 GHAAHL COc1ccc([N-]S(=O)(=O)c2c(C)cc(C)c(CC(=O)[O-])c2C)cc1Cl ZINC000096007262 222371618 /nfs/dbraw/zinc/37/16/18/222371618.db2.gz LMZKFCUDIBEQDO-UHFFFAOYSA-N -2 3 397.880 3.702 50 0 GHAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(C(F)(F)F)c4)c=3c2=O)cc1 ZINC000101260497 570817411 /nfs/dbraw/zinc/81/74/11/570817411.db2.gz AVCPPPGGYBEPEZ-HOTGVXAUSA-N -2 3 388.349 3.766 50 0 GHAAHL CCN(CC)c1ccc([N-]S(=O)(=O)c2cc(C)cc(C)c2)cc1C(=O)[O-] ZINC000033253661 570861909 /nfs/dbraw/zinc/86/19/09/570861909.db2.gz IONGUFCZRWEKBU-UHFFFAOYSA-N -2 3 376.478 3.649 50 0 GHAAHL COc1cc(/C=C/c2ncc(/C=C\C(=O)[O-])s2)cc(Br)c1[O-] ZINC000606444088 859836371 /nfs/dbraw/zinc/83/63/71/859836371.db2.gz RIUJZEQUXILADS-HZDAAVBUSA-N -2 3 382.235 3.888 50 0 GHAAHL CCNC(=O)c1noc(-c2cc(Cl)c([O-])cc2[O-])c1-c1ccc(OC)cc1 ZINC000014974852 221322983 /nfs/dbraw/zinc/32/29/83/221322983.db2.gz JXPCDMPJCKNLBY-UHFFFAOYSA-N -2 3 388.807 3.832 50 0 in-vivo GHAAHL Cc1ccc(-n2c(=O)c3[n-][n-]n(-c4cccc(C(F)(F)F)c4)c=3c2=O)cc1F ZINC000101260566 570817431 /nfs/dbraw/zinc/81/74/31/570817431.db2.gz YRJWCHUSEKAYJA-CABCVRRESA-N -2 3 392.312 3.651 50 0 GHAAHL CCCCn1c([O-])c(C2=NN[C@H](c3ccc(Cl)cc3)C2)c(=O)[n-]c1=S ZINC000101763502 570833348 /nfs/dbraw/zinc/83/33/48/570833348.db2.gz CUTBNCYOGGUJQE-LBPRGKRZSA-N -2 3 378.885 3.504 50 0 GHAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)cc1Cl ZINC000102818520 570865403 /nfs/dbraw/zinc/86/54/03/570865403.db2.gz NSTJIJWDJGNOQC-ROUUACIJSA-N -2 3 380.835 3.635 50 0 GHAAHL Cc1ccc([N-]S(=O)(=O)c2cc(Cl)c(Cl)c(C(=O)[O-])c2)c(F)c1 ZINC000058488436 222054098 /nfs/dbraw/zinc/05/40/98/222054098.db2.gz JTLRRPGSHKTMQZ-UHFFFAOYSA-N -2 3 378.208 3.940 50 0 GHAAHL CC(=O)c1ccc2c(c1[O-])[C@@H](c1ccc(-c3ccccc3C(=O)[O-])o1)CC(=O)O2 ZINC000217928714 894697754 /nfs/dbraw/zinc/69/77/54/894697754.db2.gz LICRMFHNUCNWDT-OAHLLOKOSA-N -2 3 392.363 3.994 50 0 biogenic GHAAHL COc1ccc([N-]S(=O)(=O)c2ccc(Oc3cccc(C(=O)[O-])c3)cc2)cc1 ZINC000001058226 212210825 /nfs/dbraw/zinc/21/08/25/212210825.db2.gz RNEFMYPTVKJMIA-UHFFFAOYSA-N -2 3 399.424 3.987 50 0 GHAAHL COc1ccccc1Oc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1 ZINC000012536001 221203276 /nfs/dbraw/zinc/20/32/76/221203276.db2.gz LBPDRZQADMOFTP-UHFFFAOYSA-N -2 3 399.424 3.987 50 0 GHAAHL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(Cl)ccc1Cl ZINC000003222763 570332663 /nfs/dbraw/zinc/33/26/63/570332663.db2.gz NERHKLGIDJNXFW-UHFFFAOYSA-N -2 3 376.217 3.501 50 0 GHAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cccc(OCc2ccccc2)c1 ZINC000004364356 570371026 /nfs/dbraw/zinc/37/10/26/570371026.db2.gz OLSZEYDBXFHOMJ-UHFFFAOYSA-N -2 3 390.443 3.920 50 0 GHAAHL CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccccc2C)cc1C(=O)[O-] ZINC000033253367 570403527 /nfs/dbraw/zinc/40/35/27/570403527.db2.gz KALKATAYYJLBNU-UHFFFAOYSA-N -2 3 376.478 3.730 50 0 GHAAHL CCOc1ccc(-n2[n-][n-]c3c(=O)n(-c4ccc(C)c(Cl)c4)c(=O)c2=3)cc1 ZINC000102818632 570865313 /nfs/dbraw/zinc/86/53/13/570865313.db2.gz WUNPXYSLXAANRA-IRXDYDNUSA-N -2 3 384.823 3.545 50 0 GHAAHL CC(=O)c1ccc2c(c1[O-])[C@H](c1ccc(-c3ccc(C(=O)[O-])cc3)o1)CC(=O)O2 ZINC000217838362 894545590 /nfs/dbraw/zinc/54/55/90/894545590.db2.gz CRSPXDCVZBOAIV-HNNXBMFYSA-N -2 3 392.363 3.994 50 0 biogenic GHAAHL Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)[N-]c2ccc(Cl)cc2Cl)c1 ZINC000058377277 222050755 /nfs/dbraw/zinc/05/07/55/222050755.db2.gz WZUYKQIXBLZCPU-UHFFFAOYSA-N -2 3 376.217 3.506 50 0 GHAAHL COc1ccccc1Oc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1 ZINC000095067841 222329210 /nfs/dbraw/zinc/32/92/10/222329210.db2.gz KQGHUSZNYWFNEM-UHFFFAOYSA-N -2 3 399.424 3.987 50 0 GHAAHL CCCCN(CC)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1C(=O)[O-] ZINC000033253551 570861443 /nfs/dbraw/zinc/86/14/43/570861443.db2.gz IVDLFYUZSXOTAU-UHFFFAOYSA-N -2 3 394.468 3.951 50 0 GHAAHL CC(C)c1ccc(-n2c([O-])c([C@@H]3NCCc4ccccc43)c(=O)[n-]c2=S)cc1 ZINC000017197985 221381261 /nfs/dbraw/zinc/38/12/61/221381261.db2.gz CAQLXFCGKVKQHU-LJQANCHMSA-N -2 3 393.512 3.959 50 0 GHAAHL O=C([O-])Cc1sc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)nc1[O-] ZINC000004307632 570366868 /nfs/dbraw/zinc/36/68/68/570366868.db2.gz OYVSGKHNFDDUPF-GFCCVEGCSA-N -2 3 396.346 3.756 50 0 GHAAHL C[C@@H](c1cccs1)n1[n-]ccc1=NC(=O)CC1(CC(=O)[O-])CCCCC1 ZINC000254763436 916985920 /nfs/dbraw/zinc/98/59/20/916985920.db2.gz MEGFSEWXGCARRF-AWEZNQCLSA-N -2 3 375.494 3.730 50 0 GHAAHL O=c1c(Oc2ccc(I)cc2)coc2cc([O-])cc([O-])c12 ZINC000006096765 570242730 /nfs/dbraw/zinc/24/27/30/570242730.db2.gz VPDWPXWRFNHQSY-UHFFFAOYSA-N -2 3 396.136 3.601 50 0 biogenic GHAAHL O=C([O-])c1ccc(N2C(=O)c3[n-]nc(-c4ccccc4)c3[C@@H]2c2cccnc2)cc1 ZINC000009009480 570546415 /nfs/dbraw/zinc/54/64/15/570546415.db2.gz PFGHSRCQERYJBN-NRFANRHFSA-N -2 3 396.406 3.920 50 0 GHAAHL O=C([O-])c1ccc(N2C(=O)c3n[n-]c(-c4ccccc4)c3[C@@H]2c2cccnc2)cc1 ZINC000009009480 570546419 /nfs/dbraw/zinc/54/64/19/570546419.db2.gz PFGHSRCQERYJBN-NRFANRHFSA-N -2 3 396.406 3.920 50 0 GHAAHL O=c1cc(-c2ccc(F)cc2)c2c([n-]1)Oc1c(=O)[n-]c(-c3ccccc3)nc1O2 ZINC000004809931 842481002 /nfs/dbraw/zinc/48/10/02/842481002.db2.gz ZIMWPOSEHVVPAC-UHFFFAOYSA-N -2 3 389.342 3.829 50 0 GHAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(OC(F)F)c(Cl)c2)cc1C(=O)[O-] ZINC000012981442 221252372 /nfs/dbraw/zinc/25/23/72/221252372.db2.gz OXRWTHLUEPPFQW-UHFFFAOYSA-N -2 3 391.779 3.749 50 0 GHAAHL CC[C@@H](C)c1c([O-])nc(SCC(=O)Nc2cccc3ccccc32)[n-]c1=O ZINC000017086369 221379667 /nfs/dbraw/zinc/37/96/67/221379667.db2.gz WUXFZVGQPXQEBS-GFCCVEGCSA-N -2 3 383.473 3.873 50 0 GHAAHL CCc1c([O-])nc(SCC(=O)N(C2CCCCC2)C2CCCCC2)[n-]c1=O ZINC000010059016 221096987 /nfs/dbraw/zinc/09/69/87/221096987.db2.gz YMQCVVZJWJTVII-UHFFFAOYSA-N -2 3 393.553 3.624 50 0 GHAAHL O=C([O-])c1cccc(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2Cl)c1 ZINC000003178753 570331676 /nfs/dbraw/zinc/33/16/76/570331676.db2.gz KJQMJTKIOYXMAZ-UHFFFAOYSA-N -2 3 379.743 3.858 50 0 GHAAHL O=C([O-])COc1ccc([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 ZINC000001073087 212213558 /nfs/dbraw/zinc/21/35/58/212213558.db2.gz NUUDXLQCWABHTA-UHFFFAOYSA-N -2 3 389.473 3.999 50 0 GHAAHL O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2Br)c1 ZINC000012630543 221215415 /nfs/dbraw/zinc/21/54/15/221215415.db2.gz NCNNVUMMRHLEDC-UHFFFAOYSA-N -2 3 390.642 3.602 50 0 GHAAHL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)cc1Cl ZINC000012763191 221228327 /nfs/dbraw/zinc/22/83/27/221228327.db2.gz VCBHAAIQWWJVFH-UHFFFAOYSA-N -2 3 376.217 3.501 50 0 GHAAHL O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)c1 ZINC000003252567 570334369 /nfs/dbraw/zinc/33/43/69/570334369.db2.gz JCPVFSKGIIVYIS-UHFFFAOYSA-N -2 3 383.425 3.765 50 0 GHAAHL CC(C)[C@H](C(=O)[O-])C(=O)[N-]C(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000220973858 570390936 /nfs/dbraw/zinc/39/09/36/570390936.db2.gz IRQWEUCLRQOOPC-HAVBXNNZSA-N -2 3 383.488 3.768 50 0 GHAAHL CC1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033007134 570399317 /nfs/dbraw/zinc/39/93/17/570399317.db2.gz FFDVLNWOWANCPL-UHFFFAOYSA-N -2 3 392.452 3.561 50 0 GHAAHL