smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1nc2[nH]cccc-2c([O-])c1[C@H](c1ccc2c(c1)OCO2)c1c(=O)[nH]c2ncccc2c1[O-] ZINC000016430844 527468858 /nfs/dbraw/zinc/46/88/58/527468858.db2.gz DNPNCLVGCVXSQE-UHFFFAOYSA-N -2 0 456.414 2.892 40 0 JFABRL O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])c1 ZINC000016478782 527649248 /nfs/dbraw/zinc/64/92/48/527649248.db2.gz WYVLPOPZAKXVMB-FGZHOGPDSA-N -2 0 460.486 2.538 40 0 JFABRL O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c1 ZINC000016478785 527649360 /nfs/dbraw/zinc/64/93/60/527649360.db2.gz WYVLPOPZAKXVMB-SZPZYZBQSA-N -2 0 460.486 2.538 40 0 JFABRL COc1ccc(C)cc1S(=O)(=O)[N-]c1cccc([N-]S(=O)(=O)c2cc(C)ccc2OC)n1 ZINC000096305750 569740076 /nfs/dbraw/zinc/74/00/76/569740076.db2.gz WNZOEPNBCMKABU-UHFFFAOYSA-N -2 0 477.564 3.317 40 0 JFABRL Cc1[n-]n(C)c(=O)c1[C@@]1(c2c(C)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000100998670 569778843 /nfs/dbraw/zinc/77/88/43/569778843.db2.gz SNRURDVXAXBPNU-BPYKYCOYSA-N -2 0 456.506 2.899 40 0 JFABRL O=C([O-])CNc1nc(-c2cccc(OC(F)(F)F)c2)cc(=NNc2ccc(S(=O)(=O)[O-])cc2)[nH]1 ZINC000328972682 570180113 /nfs/dbraw/zinc/18/01/13/570180113.db2.gz DXVBIKQRCYZKHZ-UHFFFAOYSA-N -2 0 499.427 3.224 40 0 JFABRL O=C([O-])CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)C1=O ZINC000408591836 570209291 /nfs/dbraw/zinc/20/92/91/570209291.db2.gz KQRWCZZTYSZTDX-OVCLIPMQSA-N -2 0 475.251 2.704 40 0 JFABRL O=C([O-])COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1Br ZINC000409125221 570137562 /nfs/dbraw/zinc/13/75/62/570137562.db2.gz MWUBPSPPDOOULJ-YCRREMRBSA-N -2 0 495.101 2.796 40 0 JFABRL O=S(=O)([O-])c1ccc(-c2ccnc(-c3nncc(-c4ccc(S(=O)(=O)[O-])cc4)n3)c2)cc1 ZINC000095871285 129926667 /nfs/dbraw/zinc/92/66/67/129926667.db2.gz KARZDGNXNYIQNL-UHFFFAOYSA-N -2 0 470.488 2.761 40 0 JFABRL O=C1O[C@](c2ccc(OP(=O)([O-])[O-])cc2)(C2C=CC(OP(=O)([O-])[O-])C=C2)c2ccccc21 ZINC000016524408 527102257 /nfs/dbraw/zinc/10/22/57/527102257.db2.gz BEAJWFHTHDWHOU-IELXDLANSA-N -4 0 480.302 2.792 40 0 JFABRL O=C([O-])CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(Br)c2)C1=O ZINC000408595335 569966080 /nfs/dbraw/zinc/96/60/80/569966080.db2.gz WEVNALSCERUJSS-OVCLIPMQSA-N -2 0 475.251 2.704 40 0 JFABRL O=C1OC(c2ccc(OS(=O)(=O)[O-])cc2)(c2ccc(OS(=O)(=O)[O-])cc2)c2ccccc21 ZINC000013520829 555485991 /nfs/dbraw/zinc/48/59/91/555485991.db2.gz MVIHXDVCXNPIAL-UHFFFAOYSA-N -2 0 478.456 2.512 40 0 JFABRL O=C([O-])c1ccc(C(=O)c2cccc(C(=O)c3ccc(C(=O)[O-])c(C(=O)[O-])c3)c2)cc1C(=O)[O-] ZINC000095869700 569729292 /nfs/dbraw/zinc/72/92/92/569729292.db2.gz FOCQMELIWLXNGL-UHFFFAOYSA-N -4 0 462.366 2.941 40 0 JFABRL COc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(OC)c(C)c3)n2)cc1C ZINC000096305752 569740064 /nfs/dbraw/zinc/74/00/64/569740064.db2.gz XMXDSTYXYCFSIE-UHFFFAOYSA-N -2 0 477.564 3.317 40 0 JFABRL O=C(c1[n-][n-]c2c(O)n(-c3cccc(F)c3)c(=O)c1-2)[C@@]12C[C@H]3C[C@@H](C1)C[C@](Br)(C3)C2 ZINC000217709388 569881174 /nfs/dbraw/zinc/88/11/74/569881174.db2.gz AALUWDMKNUWDCE-LJDGPAHRSA-N -2 0 474.330 2.946 40 0 JFABRL Cc1[n-]n(C)c(=O)c1[C@]1(c2c(C)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000016607793 520889483 /nfs/dbraw/zinc/88/94/83/520889483.db2.gz SNRURDVXAXBPNU-OTPAQWSUSA-N -2 0 456.506 2.899 40 0 JFABRL O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c1 ZINC000016478779 526306612 /nfs/dbraw/zinc/30/66/12/526306612.db2.gz WYVLPOPZAKXVMB-VXKWHMMOSA-N -2 0 460.486 2.538 40 0 JFABRL Nc1nc(-c2ccccc2)c(CCCNc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1 ZINC000008616329 527558336 /nfs/dbraw/zinc/55/83/36/527558336.db2.gz JNHCEXJDMMDIAN-LJQANCHMSA-N -2 0 493.520 2.524 40 0 JFABRL COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)o3)C2=O)o1 ZINC000033664374 569630249 /nfs/dbraw/zinc/63/02/49/569630249.db2.gz FXVWHPXUXKPCBS-SXGWCWSVSA-N -2 0 480.385 2.816 40 0 JFABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCO)o2)c1 ZINC000223594510 569917214 /nfs/dbraw/zinc/91/72/14/569917214.db2.gz INSXJQKWHFGFMK-MOPGFXCFSA-N -2 0 453.476 2.703 40 0 JFABRL Cc1[n-]n(C)c(=O)c1[C@]1(c2c(C)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000248057097 570073201 /nfs/dbraw/zinc/07/32/01/570073201.db2.gz SNRURDVXAXBPNU-CZSZKKDXSA-N -2 0 456.506 2.899 40 0 JFABRL O=C([O-])COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1Br ZINC000409144478 570146111 /nfs/dbraw/zinc/14/61/11/570146111.db2.gz ODCQNEFAUOLBHT-YCRREMRBSA-N -2 0 450.650 2.687 40 0 JFABRL C[C@@H](Oc1cc2c(cc1O[C@@H](C)C(=O)[O-])occ(-c1ccc(OCC(=O)[O-])cc1)c2=O)C(=O)[O-] ZINC000263583599 570170578 /nfs/dbraw/zinc/17/05/78/570170578.db2.gz MNCOFOFVECXTNY-NEPJUHHUSA-N -3 0 472.402 2.627 40 0 JFABRL CC[N@H+](CCCc1ccccc1)[C@H](CCc1ccccc1)[C@H](C(=O)[O-])[C@](O)(CC(=O)[O-])C(=O)[O-] ZINC000334163715 570185256 /nfs/dbraw/zinc/18/52/56/570185256.db2.gz KUGDDKPPLGAMHM-WHSBFGAESA-N -2 0 471.550 2.934 40 0 JFABRL CC[N@H+](CCCc1ccccc1)[C@H](CCc1ccccc1)[C@@H](C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000334163713 570185271 /nfs/dbraw/zinc/18/52/71/570185271.db2.gz KUGDDKPPLGAMHM-JJTGBXKASA-N -2 0 471.550 2.934 40 0 JFABRL CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000408547637 570193825 /nfs/dbraw/zinc/19/38/25/570193825.db2.gz KMHFAXMDTGEHLL-UHFFFAOYSA-N -2 0 452.539 2.568 40 0 JFABRL O=C([O-])[C@H](CC(=O)Nc1ccc(Cl)cc1)N[C@@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)[O-] ZINC000096305814 130055685 /nfs/dbraw/zinc/05/56/85/130055685.db2.gz JBDDCTJBZMEPKW-HOTGVXAUSA-N -2 0 468.293 2.847 40 0 JFABRL O=C([O-])c1ccc(CNC(=O)NCCCCCCNC(=O)NCc2ccc(C(=O)[O-])cc2)cc1 ZINC000016401516 526366532 /nfs/dbraw/zinc/36/65/32/526366532.db2.gz PEYFIQIWQYORRB-UHFFFAOYSA-N -2 0 470.526 2.942 40 0 JFABRL O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(Br)s1 ZINC000013948405 555658661 /nfs/dbraw/zinc/65/86/61/555658661.db2.gz YAIBNLAQVCVSKP-UHFFFAOYSA-N -2 0 475.371 2.902 40 0 JFABRL Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H](C(=O)[O-])[C@@H]1N[C@@H](C(=O)[O-])C(C)(C)S1 ZINC000077292630 569705674 /nfs/dbraw/zinc/70/56/74/569705674.db2.gz OYRPOONYKNQRKD-IJEWVQPXSA-N -2 0 471.894 2.520 40 0 in-vitro JFABRL Cc1[n-]n(C)c(=O)c1[C@]1(c2c(C)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000100998666 569778811 /nfs/dbraw/zinc/77/88/11/569778811.db2.gz SNRURDVXAXBPNU-BKSPAHHJSA-N -2 0 456.506 2.899 40 0 JFABRL Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)NC[C@H]1CC[C@H](C(=O)NCCCC(=O)[O-])CC1 ZINC000101370694 569794514 /nfs/dbraw/zinc/79/45/14/569794514.db2.gz ZHYDXJXXUKRVDA-GASCZTMLSA-N -2 0 492.956 2.907 40 0 JFABRL COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc(I)c1OCC(=O)[O-] ZINC000408633349 569984476 /nfs/dbraw/zinc/98/44/76/569984476.db2.gz XUWLJYXRQVXIKX-WZUFQYTHSA-N -2 0 492.247 2.672 40 0 JFABRL C[C@@H](Oc1cc2occ(-c3ccc(OCC(=O)[O-])cc3)c(=O)c2cc1O[C@H](C)C(=O)[O-])C(=O)[O-] ZINC000263583602 570170552 /nfs/dbraw/zinc/17/05/52/570170552.db2.gz MNCOFOFVECXTNY-VXGBXAGGSA-N -3 0 472.402 2.627 40 0 JFABRL COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])cc(C(=O)OC)c1 ZINC000016194028 521889806 /nfs/dbraw/zinc/88/98/06/521889806.db2.gz KAKMWEVBLYCWDG-UHFFFAOYSA-N -2 0 459.432 2.618 40 0 JFABRL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(C)(=O)=O)cc2)n1 ZINC000020110437 555646643 /nfs/dbraw/zinc/64/66/43/555646643.db2.gz LQQHZURWZRGJOI-UHFFFAOYSA-N -2 0 475.552 2.518 40 0 JFABRL CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408590098 570208947 /nfs/dbraw/zinc/20/89/47/570208947.db2.gz GBFYVLYRJOSCOQ-LZYBPNLTSA-N -2 0 474.853 2.993 40 0 JFABRL O=C1O[C@@](c2ccc(OP(=O)([O-])[O-])cc2)(C2C=CC(OP(=O)([O-])[O-])C=C2)c2ccccc21 ZINC000016524410 527100473 /nfs/dbraw/zinc/10/04/73/527100473.db2.gz BEAJWFHTHDWHOU-ZNQCYWAISA-N -4 0 480.302 2.792 40 0 JFABRL O=C(c1[n-][n-]c2c(O)n(-c3cccc(F)c3)c(=O)c1-2)C12C[C@H]3C[C@H](CC(Br)(C3)C1)C2 ZINC000017824905 556267590 /nfs/dbraw/zinc/26/75/90/556267590.db2.gz AALUWDMKNUWDCE-KVTZLTJYSA-N -2 0 474.330 2.946 40 0 JFABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCO)o2)c1 ZINC000223594567 569917253 /nfs/dbraw/zinc/91/72/53/569917253.db2.gz INSXJQKWHFGFMK-RBUKOAKNSA-N -2 0 453.476 2.703 40 0 JFABRL O=C([O-])CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000408589227 570208785 /nfs/dbraw/zinc/20/87/85/570208785.db2.gz DHVCFCOBXYCXQJ-OVCLIPMQSA-N -2 0 475.251 2.704 40 0 JFABRL O=C([O-])[C@@H](CC(=O)Nc1ccc(Cl)cc1)N[C@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)[O-] ZINC000096305816 130055679 /nfs/dbraw/zinc/05/56/79/130055679.db2.gz JBDDCTJBZMEPKW-HZPDHXFCSA-N -2 0 468.293 2.847 40 0 JFABRL Cc1cc(OCCOCC(=O)[O-])c2c(c1)occ(-c1ccc(OCCOCC(=O)[O-])cc1)c2=O ZINC000263583735 570170717 /nfs/dbraw/zinc/17/07/17/570170717.db2.gz WUGJBALMNSMVCH-UHFFFAOYSA-N -2 0 472.446 2.728 40 0 JFABRL COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(OP(=O)([O-])[O-])c1OP(=O)([O-])[O-] ZINC000003994214 194368354 /nfs/dbraw/zinc/36/83/54/194368354.db2.gz GSOXMQLWUDQTNT-WAYWQWQTSA-N -4 0 492.310 2.834 40 0 investigational JFABRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC(=O)[O-] ZINC000015225847 555886951 /nfs/dbraw/zinc/88/69/51/555886951.db2.gz NZQCIPJDJBNVEG-RIYZIHGNSA-N -2 0 489.278 2.896 40 0 JFABRL O=C([O-])c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(=O)[O-])c(C(=O)[O-])c3)cc2)cc1C(=O)[O-] ZINC000027833790 556308876 /nfs/dbraw/zinc/30/88/76/556308876.db2.gz FOMRNNDDNMWZFO-UHFFFAOYSA-N -4 0 462.366 2.941 40 0 JFABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCO)o2)c1 ZINC000223594624 569917250 /nfs/dbraw/zinc/91/72/50/569917250.db2.gz INSXJQKWHFGFMK-OALUTQOASA-N -2 0 453.476 2.703 40 0 JFABRL COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000408595368 569966056 /nfs/dbraw/zinc/96/60/56/569966056.db2.gz WLODRSUHBHYCMP-VIZOYTHASA-N -2 0 460.826 2.603 40 0 JFABRL CCc1cc2c(cc1OCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256027964 570106664 /nfs/dbraw/zinc/10/66/64/570106664.db2.gz LYCWBCGHIFNWTP-HNNXBMFYSA-N -2 0 474.491 2.600 40 0 JFABRL C[C@@H](Oc1cc2occ(-c3ccc(OCC(=O)[O-])cc3)c(=O)c2cc1O[C@@H](C)C(=O)[O-])C(=O)[O-] ZINC000263583600 570170585 /nfs/dbraw/zinc/17/05/85/570170585.db2.gz MNCOFOFVECXTNY-NWDGAFQWSA-N -3 0 472.402 2.627 40 0 JFABRL C[C@H](Oc1cc2occ(-c3ccc(OCC(=O)[O-])cc3)c(=O)c2cc1O[C@@H](C)C(=O)[O-])C(=O)[O-] ZINC000263583601 570170617 /nfs/dbraw/zinc/17/06/17/570170617.db2.gz MNCOFOFVECXTNY-RYUDHWBXSA-N -3 0 472.402 2.627 40 0 JFABRL C[C@]1(F)C(=O)O[C@]1(c1cc(Cl)ccc1C(=O)[O-])[C@H](O)[C@H](O)c1cc(Cl)ccc1C(=O)[O-] ZINC000306145267 570178888 /nfs/dbraw/zinc/17/88/88/570178888.db2.gz ABISCELDZNNNBY-XWYPRVOQSA-N -2 0 473.236 2.965 40 0 JFABRL CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000408589190 570208702 /nfs/dbraw/zinc/20/87/02/570208702.db2.gz DFLJXASQGHJXFR-LZYBPNLTSA-N -2 0 474.853 2.993 40 0 JFABRL CN(C)c1ccc(C(c2c([O-])c3ccc[nH]c-3nc2=O)c2c([O-])c3cccnc3[nH]c2=O)cc1 ZINC000016186446 522156882 /nfs/dbraw/zinc/15/68/82/522156882.db2.gz CXMTYPTZZLZALD-UHFFFAOYSA-N -2 0 455.474 2.817 40 0 JFABRL O=C([O-])[C@H](Cc1ccccc1)NC(=O)NCCCCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000016478765 526305621 /nfs/dbraw/zinc/30/56/21/526305621.db2.gz OSWCBPFKBOEKJV-VXKWHMMOSA-N -2 0 498.580 2.537 40 0 JFABRL O=c1oc2cc(O)ccc2c([O-])c1C(c1ccccc1O)c1c([O-])c2ccc(O)cc2oc1=O ZINC000002099634 554041983 /nfs/dbraw/zinc/04/19/83/554041983.db2.gz VSVOKBSLZNMNRF-SEJPIABJSA-N -2 0 460.394 2.723 40 0 JFABRL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(CC)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000009973211 555573773 /nfs/dbraw/zinc/57/37/73/555573773.db2.gz RYZYCYIUMWFKBZ-GZTJUZNOSA-N -2 0 454.504 2.942 40 0 JFABRL Cc1[n-]n(C)c(=O)c1[C@@]1(c2c(C)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000248057101 570073235 /nfs/dbraw/zinc/07/32/35/570073235.db2.gz SNRURDVXAXBPNU-TYBLODHISA-N -2 0 456.506 2.899 40 0 JFABRL COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409041196 570107624 /nfs/dbraw/zinc/10/76/24/570107624.db2.gz JBQJPSMLIZFHPK-VGOFMYFVSA-N -2 0 494.241 2.757 40 0 JFABRL CC[N@H+](CCCc1ccccc1)[C@H](CCc1ccccc1)[C@@H](C(=O)[O-])[C@](O)(CC(=O)[O-])C(=O)[O-] ZINC000334163714 570185269 /nfs/dbraw/zinc/18/52/69/570185269.db2.gz KUGDDKPPLGAMHM-VIICAESSSA-N -2 0 471.550 2.934 40 0 JFABRL O=C([O-])[C@@H](Cc1ccccc1)NC(=O)NCCCCCCNC(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000016478768 527648913 /nfs/dbraw/zinc/64/89/13/527648913.db2.gz OSWCBPFKBOEKJV-FGZHOGPDSA-N -2 0 498.580 2.537 40 0 JFABRL O=C([O-])CSc1nnc(Cc2nnc(SCC(=O)[O-])n2-c2ccccc2)n1-c1ccccc1 ZINC000002680047 554281811 /nfs/dbraw/zinc/28/18/11/554281811.db2.gz IXGBAMZOLFKMRQ-UHFFFAOYSA-N -2 0 482.547 2.792 40 0 JFABRL O=C([O-])[C@@H](CC(=O)Nc1ccc(Cl)cc1)N[C@@H](CC(=O)Nc1ccc(Cl)cc1)C(=O)[O-] ZINC000096305815 130055559 /nfs/dbraw/zinc/05/55/59/130055559.db2.gz JBDDCTJBZMEPKW-IYBDPMFKSA-N -2 0 468.293 2.847 40 0 JFABRL Cc1[n-]n(C)c(=O)c1[C@@]1(c2c(C)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000016607788 520891262 /nfs/dbraw/zinc/89/12/62/520891262.db2.gz SNRURDVXAXBPNU-DNRQZRRGSA-N -2 0 456.506 2.899 40 0 JFABRL O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1I ZINC000033370660 569625121 /nfs/dbraw/zinc/62/51/21/569625121.db2.gz DGAQHMKKQPIAHP-WUXMJOGZSA-N -2 0 496.213 2.850 40 0 JFABRL O=C([O-])c1ccc(COc2ccc(/C=C3/NC(=O)[N-]C3=O)cc2I)cc1 ZINC000408783675 570042299 /nfs/dbraw/zinc/04/22/99/570042299.db2.gz PYURHDJKGQQDCH-RIYZIHGNSA-N -2 0 464.215 2.749 40 0 JFABRL CC[N@H+](CCCc1ccccc1)[C@H](CCc1ccccc1)[C@H](C(=O)[O-])[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000334163712 570185283 /nfs/dbraw/zinc/18/52/83/570185283.db2.gz KUGDDKPPLGAMHM-HNVPCBRESA-N -2 0 471.550 2.934 40 0 JFABRL Nc1nc(-c2ccccc2)c(CC(=O)[O-])c(-c2nc(N)nc(-c3ccccc3)c2CC(=O)[O-])n1 ZINC000001588453 194128716 /nfs/dbraw/zinc/12/87/16/194128716.db2.gz URKKMGWCOPTUMF-UHFFFAOYSA-N -2 0 456.462 2.686 40 0 JFABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCO)o2)c1 ZINC000223594460 569917245 /nfs/dbraw/zinc/91/72/45/569917245.db2.gz INSXJQKWHFGFMK-RTBURBONSA-N -2 0 453.476 2.703 40 0 JFABRL CCc1cc2c(cc1OCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256027965 570106747 /nfs/dbraw/zinc/10/67/47/570106747.db2.gz LYCWBCGHIFNWTP-OAHLLOKOSA-N -2 0 474.491 2.600 40 0 JFABRL Cc1cc2c(cc1OCCOCC(=O)[O-])occ(-c1ccc(OCCOCC(=O)[O-])cc1)c2=O ZINC000263583758 570170640 /nfs/dbraw/zinc/17/06/40/570170640.db2.gz ZGBYARLPTIXHJC-UHFFFAOYSA-N -2 0 472.446 2.728 40 0 JFABRL C[C@]1(F)C(=O)O[C@]1(c1cc(Cl)ccc1C(=O)[O-])[C@H](O)[C@@H](O)c1cc(Cl)ccc1C(=O)[O-] ZINC000306145266 570178871 /nfs/dbraw/zinc/17/88/71/570178871.db2.gz ABISCELDZNNNBY-IDENBPMYSA-N -2 0 473.236 2.965 40 0 JFABRL Cc1ccc(S(=O)(=O)[N-]C(=O)CCCCC(=O)[N-]S(=O)(=O)c2ccc(C)cc2C)c(C)c1 ZINC000008870285 525562059 /nfs/dbraw/zinc/56/20/59/525562059.db2.gz HUBANCKCPUOMPI-UHFFFAOYSA-N -2 0 480.608 2.791 40 0 JFABRL COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408591247 570209164 /nfs/dbraw/zinc/20/91/64/570209164.db2.gz JFORVVSZBYGWKC-VIZOYTHASA-N -2 0 460.826 2.603 40 0 JFABRL Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)[N-]S(=O)(=O)c3ccc(C)cc3)cc2)c1C ZINC000003135950 194230647 /nfs/dbraw/zinc/23/06/47/194230647.db2.gz CLPXFUCSXBMLIK-UHFFFAOYSA-N -2 0 464.525 2.911 40 0 JFABRL Nc1nc(-c2ccccc2)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1 ZINC000008616328 527557738 /nfs/dbraw/zinc/55/77/38/527557738.db2.gz JNHCEXJDMMDIAN-IBGZPJMESA-N -2 0 493.520 2.524 40 0 JFABRL O=C([O-])[C@@H](Cc1ccccc1)NC(=O)NCCCCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000016478771 527649429 /nfs/dbraw/zinc/64/94/29/527649429.db2.gz OSWCBPFKBOEKJV-SZPZYZBQSA-N -2 0 498.580 2.537 40 0 JFABRL