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=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(Br)c1[O-] ZINC000000653670 551513103 /nfs/dbraw/zinc/51/31/03/551513103.db2.gz RQZDRTVZZYZJCP-ONNFQVAWSA-N -2 3 502.173 4.301 50 10 KICAHL CCOc1cc(/C=C2\C(=O)[N-]N(c3cccc(Cl)c3)C2=O)c(Br)c(Br)c1[O-] ZINC000000669333 551518537 /nfs/dbraw/zinc/51/85/37/551518537.db2.gz DKBNRQQMONMAKD-WUXMJOGZSA-N -2 3 516.573 4.431 50 10 KICAHL CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)c(Br)c(Br)c1[O-] ZINC000000669337 551518597 /nfs/dbraw/zinc/51/85/97/551518597.db2.gz KQUVPCYWWBSJFT-KPKJPENVSA-N -2 3 516.573 4.431 50 10 KICAHL O=C1N[C@H](c2cc(Br)cc(Br)c2[O-])C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000000715273 551534238 /nfs/dbraw/zinc/53/42/38/551534238.db2.gz ROUBDRPGGXHHPB-PBFPGSCMSA-N -2 3 538.114 4.021 50 10 KICAHL O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(Cl)cc(I)c1[O-] ZINC000000852853 551549793 /nfs/dbraw/zinc/54/97/93/551549793.db2.gz BZZQXEUJXNAGBS-LFYBBSHMSA-N -2 3 563.598 4.244 50 10 KICAHL CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c(OC)c3)C2=O)c1 ZINC000000977326 551591392 /nfs/dbraw/zinc/59/13/92/551591392.db2.gz DCNDBXFJHSOILO-RIYZIHGNSA-N -2 3 552.321 4.310 50 10 KICAHL O=C1N[C@H](c2cc(Br)cc(Br)c2[O-])C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000001009634 551596493 /nfs/dbraw/zinc/59/64/93/551596493.db2.gz ROUBDRPGGXHHPB-XNJGSVPQSA-N -2 3 538.114 4.021 50 10 KICAHL Cc1ccc(N2C(=O)/C(=C/c3cc(Br)cc(I)c3[O-])C(=O)[N-]C2=S)cc1C ZINC000001092771 551607229 /nfs/dbraw/zinc/60/72/29/551607229.db2.gz MLADWLCXBCSSBJ-VGOFMYFVSA-N -2 3 557.207 4.207 50 10 KICAHL O=C1Sc2c3c1cccc3c(S(=O)(=O)[N-]c1ccc(O)cc1)cc2S(=O)(=O)[N-]c1ccc(O)cc1 ZINC000001795682 551702647 /nfs/dbraw/zinc/70/26/47/551702647.db2.gz CLBCQYRZNKJNMZ-UHFFFAOYSA-N -2 3 528.589 4.099 50 10 KICAHL CCOc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C3=O)cc2)cc1 ZINC000002740737 552171728 /nfs/dbraw/zinc/17/17/28/552171728.db2.gz ZSZNEHBDSBAXJL-JCMHNJIXSA-N -2 3 540.985 4.118 50 10 KICAHL Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)c3ccccc3)c([O-])c(S(=O)(=O)c3ccccc3)c2)cc1 ZINC000003095759 552287290 /nfs/dbraw/zinc/28/72/90/552287290.db2.gz CSUNCSHPUJANBM-UHFFFAOYSA-N -2 3 543.644 4.167 50 10 KICAHL COc1ccc(S(=O)(=O)[N-]c2cc(C(C)C)c([O-])c(S(=O)(=O)c3ccc(OC)cc3)c2C)cc1 ZINC000003620738 552393467 /nfs/dbraw/zinc/39/34/67/552393467.db2.gz UVQVDXPGNXLBLM-UHFFFAOYSA-N -2 3 505.614 4.475 50 10 KICAHL COc1ccc(S(=O)(=O)[N-]c2cc(C)c([O-])c(S(=O)(=O)c3ccc(OC)cc3)c2C(C)C)cc1 ZINC000003620751 552393486 /nfs/dbraw/zinc/39/34/86/552393486.db2.gz JKVUJRHLRUBNKF-UHFFFAOYSA-N -2 3 505.614 4.475 50 10 KICAHL Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2c([O-])ccc(O)c2C3=O)c(S(=O)(=O)[O-])c1 ZINC000004261868 552454128 /nfs/dbraw/zinc/45/41/28/552454128.db2.gz RDSNLCVUSJLCGP-UHFFFAOYSA-N -3 3 610.622 4.471 50 10 KICAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc3c4c(cccc42)C(=O)N3)ccc1[O-] ZINC000004647348 552470696 /nfs/dbraw/zinc/47/06/96/552470696.db2.gz BZVZRYWYQOOOPB-FQEVSTJZSA-N -3 3 536.484 4.079 50 10 KICAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc3c4c(cccc42)C(=O)N3)ccc1O ZINC000004647348 552470694 /nfs/dbraw/zinc/47/06/94/552470694.db2.gz BZVZRYWYQOOOPB-FQEVSTJZSA-N -2 3 536.484 4.079 50 10 KICAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc3c4c(cccc42)C(=O)N3)ccc1[O-] ZINC000004647350 552470806 /nfs/dbraw/zinc/47/08/06/552470806.db2.gz BZVZRYWYQOOOPB-HXUWFJFHSA-N -3 3 536.484 4.079 50 10 KICAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc3c4c(cccc42)C(=O)N3)ccc1O ZINC000004647350 552470804 /nfs/dbraw/zinc/47/08/04/552470804.db2.gz BZVZRYWYQOOOPB-HXUWFJFHSA-N -2 3 536.484 4.079 50 10 KICAHL O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000008430056 553020793 /nfs/dbraw/zinc/02/07/93/553020793.db2.gz BQFGMSOEVZXLQY-MOSHPQCFSA-N -2 3 531.377 4.373 50 10 KICAHL O=C1N[C@@H](c2cc(Br)cc(Br)c2[O-])C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000008432910 553027562 /nfs/dbraw/zinc/02/75/62/553027562.db2.gz ROUBDRPGGXHHPB-GDZNZVCISA-N -2 3 538.114 4.021 50 10 KICAHL O=C1N[C@@H](c2cc(Br)cc(Br)c2[O-])C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000008432911 553027489 /nfs/dbraw/zinc/02/74/89/553027489.db2.gz ROUBDRPGGXHHPB-IIYDPXPESA-N -2 3 538.114 4.021 50 10 KICAHL O=C1N[C@H](c2cc(Br)cc(Br)c2[O-])C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000008432912 553027453 /nfs/dbraw/zinc/02/74/53/553027453.db2.gz ROUBDRPGGXHHPB-OGHNNQOOSA-N -2 3 538.114 4.021 50 10 KICAHL O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1cc(Br)cc(I)c1[O-] ZINC000008441002 553039227 /nfs/dbraw/zinc/03/92/27/553039227.db2.gz MDLOSUCVSDWXSU-XGICHPGQSA-N -2 3 608.049 4.353 50 10 KICAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc(Br)cc2)ccc1O ZINC000011852728 553345543 /nfs/dbraw/zinc/34/55/43/553345543.db2.gz UBZPUBBGHFLNBA-MRXNPFEDSA-N -2 3 524.311 4.122 50 10 KICAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc(Br)cc2)ccc1O ZINC000011852729 553345572 /nfs/dbraw/zinc/34/55/72/553345572.db2.gz UBZPUBBGHFLNBA-INIZCTEOSA-N -2 3 524.311 4.122 50 10 KICAHL COC(=O)c1c(C)sc(C(C(=O)c2ccc3c(c2)OCCO3)c2sc(C)c(C(=O)OC)c2[O-])c1[O-] ZINC000012372123 553360600 /nfs/dbraw/zinc/36/06/00/553360600.db2.gz FMEBSGZBEFTSPP-UHFFFAOYSA-N -2 3 518.565 4.197 50 10 KICAHL COC(=O)c1c(C)sc(C(C(=O)c2ccc3c(c2)OCO3)c2sc(C)c(C(=O)OC)c2[O-])c1[O-] ZINC000012372124 553360626 /nfs/dbraw/zinc/36/06/26/553360626.db2.gz SZNRJKLAWFMGGS-UHFFFAOYSA-N -2 3 504.538 4.154 50 10 KICAHL COc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc(I)c1[O-] ZINC000012412826 553364112 /nfs/dbraw/zinc/36/41/12/553364112.db2.gz HHUBOJDVZCVQAB-XGICHPGQSA-N -2 3 512.687 4.163 50 10 KICAHL O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000013748345 553487519 /nfs/dbraw/zinc/48/75/19/553487519.db2.gz SEKXHFOHRWWZLY-NJDAHSKKSA-N -2 3 510.300 4.114 50 10 KICAHL O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000013748347 553487502 /nfs/dbraw/zinc/48/75/02/553487502.db2.gz SEKXHFOHRWWZLY-QHAWAJNXSA-N -2 3 510.300 4.114 50 10 KICAHL CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(CC)cc3)C2=O)c(Br)c(Br)c1[O-] ZINC000016161651 553555719 /nfs/dbraw/zinc/55/57/19/553555719.db2.gz ZRCOGZDXPHRBTI-ZROIWOOFSA-N -2 3 510.182 4.340 50 10 KICAHL COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096220845 553730235 /nfs/dbraw/zinc/73/02/35/553730235.db2.gz WLUIPSIQPSRYFY-MRXNPFEDSA-N -2 3 520.490 4.052 50 10 biogenic KICAHL COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096220847 553730243 /nfs/dbraw/zinc/73/02/43/553730243.db2.gz WLUIPSIQPSRYFY-INIZCTEOSA-N -2 3 520.490 4.052 50 10 biogenic KICAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@H](c1ccccc1Br)CC(=O)O2 ZINC000096221058 553730153 /nfs/dbraw/zinc/73/01/53/553730153.db2.gz OZTYHYCCVVRPNN-LBPRGKRZSA-N -2 3 511.280 4.486 50 10 biogenic KICAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@@H](c1ccccc1Br)CC(=O)O2 ZINC000096221059 553730303 /nfs/dbraw/zinc/73/03/03/553730303.db2.gz OZTYHYCCVVRPNN-GFCCVEGCSA-N -2 3 511.280 4.486 50 10 biogenic KICAHL CCOc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)ccc1OC ZINC000096221249 553730144 /nfs/dbraw/zinc/73/01/44/553730144.db2.gz BQDKHCWSLSLVJH-AWEZNQCLSA-N -2 3 506.463 4.131 50 10 biogenic KICAHL CCOc1cc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)ccc1OC ZINC000096221251 553730212 /nfs/dbraw/zinc/73/02/12/553730212.db2.gz BQDKHCWSLSLVJH-CQSZACIVSA-N -2 3 506.463 4.131 50 10 biogenic KICAHL COC(=O)C[C@H](c1ccc(OC)c(OC)c1OC)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221400 553730658 /nfs/dbraw/zinc/73/06/58/553730658.db2.gz XVBHJHSLASYAHQ-MRXNPFEDSA-N -2 3 522.506 4.298 50 10 biogenic KICAHL COC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221401 553730709 /nfs/dbraw/zinc/73/07/09/553730709.db2.gz XVBHJHSLASYAHQ-INIZCTEOSA-N -2 3 522.506 4.298 50 10 biogenic KICAHL COC(=O)C[C@H](c1cc2c(c(OC)c1)OCO2)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221615 553730611 /nfs/dbraw/zinc/73/06/11/553730611.db2.gz FJUUYOHQHMARPT-OAHLLOKOSA-N -2 3 506.463 4.009 50 10 biogenic KICAHL COC(=O)C[C@@H](c1cc2c(c(OC)c1)OCO2)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221616 553730743 /nfs/dbraw/zinc/73/07/43/553730743.db2.gz FJUUYOHQHMARPT-HNNXBMFYSA-N -2 3 506.463 4.009 50 10 biogenic KICAHL COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221655 553730673 /nfs/dbraw/zinc/73/06/73/553730673.db2.gz XJXIEABGQBHTMS-MRXNPFEDSA-N -2 3 522.506 4.298 50 10 biogenic KICAHL COC(=O)C[C@@H](c1cc(OC)c(OC)cc1OC)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221656 553730515 /nfs/dbraw/zinc/73/05/15/553730515.db2.gz XJXIEABGQBHTMS-INIZCTEOSA-N -2 3 522.506 4.298 50 10 biogenic KICAHL COC(=O)C[C@@H](c1coc2ccccc2c1=O)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221850 553730890 /nfs/dbraw/zinc/73/08/90/553730890.db2.gz WYFIZZSODLYELW-INIZCTEOSA-N -2 3 500.459 4.378 50 10 biogenic KICAHL COC(=O)C[C@H](c1coc2ccccc2c1=O)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096221851 553730970 /nfs/dbraw/zinc/73/09/70/553730970.db2.gz WYFIZZSODLYELW-MRXNPFEDSA-N -2 3 500.459 4.378 50 10 biogenic KICAHL Cc1ccc2occ([C@@H]3CC(=O)Oc4cc(=O)c5c([O-])c([O-])c(-c6ccc(O)c(O)c6)oc-5c43)c(=O)c2c1 ZINC000096221856 553730954 /nfs/dbraw/zinc/73/09/54/553730954.db2.gz ZNKNNZWUSIVXIK-ZDUSSCGKSA-N -2 3 514.442 4.138 50 10 biogenic KICAHL Cc1ccc2occ([C@H]3CC(=O)Oc4cc(=O)c5c([O-])c([O-])c(-c6ccc(O)c(O)c6)oc-5c43)c(=O)c2c1 ZINC000096221857 553730943 /nfs/dbraw/zinc/73/09/43/553730943.db2.gz ZNKNNZWUSIVXIK-CYBMUJFWSA-N -2 3 514.442 4.138 50 10 biogenic KICAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@H](c1cc3c(c(Cl)c1)OCO3)CC(=O)O2 ZINC000096222163 553731010 /nfs/dbraw/zinc/73/10/10/553731010.db2.gz WNWNCYFHHCFZIW-NSHDSACASA-N -2 3 510.838 4.106 50 10 biogenic KICAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@@H](c1cc3c(c(Cl)c1)OCO3)CC(=O)O2 ZINC000096222165 553731021 /nfs/dbraw/zinc/73/10/21/553731021.db2.gz WNWNCYFHHCFZIW-LLVKDONJSA-N -2 3 510.838 4.106 50 10 biogenic KICAHL CCOc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096222619 553731271 /nfs/dbraw/zinc/73/12/71/553731271.db2.gz NVTDXTQTGOWOPS-AWEZNQCLSA-N -2 3 506.463 4.131 50 10 biogenic KICAHL CCOc1c(OC)cccc1[C@H]1CC(=O)Oc2cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096222620 553731243 /nfs/dbraw/zinc/73/12/43/553731243.db2.gz NVTDXTQTGOWOPS-CQSZACIVSA-N -2 3 506.463 4.131 50 10 biogenic KICAHL COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096222913 553731749 /nfs/dbraw/zinc/73/17/49/553731749.db2.gz ZGPFHESDMPHHKL-MRXNPFEDSA-N -2 3 522.506 4.298 50 10 biogenic KICAHL COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096222915 553731669 /nfs/dbraw/zinc/73/16/69/553731669.db2.gz ZGPFHESDMPHHKL-INIZCTEOSA-N -2 3 522.506 4.298 50 10 biogenic KICAHL CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c(OC)c3)C2=O)c1 ZINC000097960531 553872273 /nfs/dbraw/zinc/87/22/73/553872273.db2.gz DCNDBXFJHSOILO-ZSOIEALJSA-N -2 3 552.321 4.310 50 10 KICAHL CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc(I)c1[O-] ZINC000097960883 553874116 /nfs/dbraw/zinc/87/41/16/553874116.db2.gz VLVWPHRILRJZTF-ZSOIEALJSA-N -2 3 524.336 4.076 50 10 KICAHL COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000097961093 553875129 /nfs/dbraw/zinc/87/51/29/553875129.db2.gz JZOHETBJVXEMLL-RGEXLXHISA-N -2 3 540.985 4.037 50 10 KICAHL COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(I)c1[O-] ZINC000097968489 553932893 /nfs/dbraw/zinc/93/28/93/553932893.db2.gz RMEGPUVYXQNHTJ-SDQBBNPISA-N -2 3 514.728 4.330 50 10 KICAHL CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)c(Br)c(Br)c1[O-] ZINC000100164336 554235791 /nfs/dbraw/zinc/23/57/91/554235791.db2.gz KQUVPCYWWBSJFT-GHXNOFRVSA-N -2 3 516.573 4.431 50 10 KICAHL CCOc1cc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)c(Br)c(Br)c1[O-] ZINC000100164555 554235777 /nfs/dbraw/zinc/23/57/77/554235777.db2.gz DKBNRQQMONMAKD-SDQBBNPISA-N -2 3 516.573 4.431 50 10 KICAHL O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(Br)cc(I)c1[O-] ZINC000100194508 554245719 /nfs/dbraw/zinc/24/57/19/554245719.db2.gz MDLOSUCVSDWXSU-LFYBBSHMSA-N -2 3 608.049 4.353 50 10 KICAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc(I)c1[O-] ZINC000100713203 554454564 /nfs/dbraw/zinc/45/45/64/554454564.db2.gz SIHQENRKBFCMJS-ONNFQVAWSA-N -2 3 566.657 4.344 50 10 KICAHL CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000100888939 554510329 /nfs/dbraw/zinc/51/03/29/554510329.db2.gz KYCSWEHJSXHRIS-UHFFFAOYSA-N -2 3 569.455 4.221 50 10 KICAHL COc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)cc1[N+](=O)[O-] ZINC000101028115 554564301 /nfs/dbraw/zinc/56/43/01/554564301.db2.gz RPOAYPCQMNBHMQ-FQEVSTJZSA-N -2 3 570.498 4.430 50 10 KICAHL COc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c([O-])c3ccccc23)cc1[N+](=O)[O-] ZINC000101028115 554564300 /nfs/dbraw/zinc/56/43/00/554564300.db2.gz RPOAYPCQMNBHMQ-FQEVSTJZSA-N -3 3 570.498 4.430 50 10 KICAHL COc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)cc1[N+](=O)[O-] ZINC000101028117 554564335 /nfs/dbraw/zinc/56/43/35/554564335.db2.gz RPOAYPCQMNBHMQ-HXUWFJFHSA-N -2 3 570.498 4.430 50 10 KICAHL COc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c([O-])c3ccccc23)cc1[N+](=O)[O-] ZINC000101028117 554564332 /nfs/dbraw/zinc/56/43/32/554564332.db2.gz RPOAYPCQMNBHMQ-HXUWFJFHSA-N -3 3 570.498 4.430 50 10 KICAHL COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1NC=C1C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O ZINC000101350246 554738130 /nfs/dbraw/zinc/73/81/30/554738130.db2.gz DVENEPNQGVCFTA-XMHGGMMESA-N -2 3 540.985 4.037 50 10 KICAHL CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c([O-])c(Br)c2[O-])N3)C1 ZINC000102080006 554875769 /nfs/dbraw/zinc/87/57/69/554875769.db2.gz FYRXANGHODKITE-HNNXBMFYSA-N -2 3 547.225 4.053 50 10 KICAHL CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c([O-])c(Br)c2[O-])N3)C1 ZINC000102080010 554875757 /nfs/dbraw/zinc/87/57/57/554875757.db2.gz FYRXANGHODKITE-OAHLLOKOSA-N -2 3 547.225 4.053 50 10 KICAHL COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5ccc(OC)cc5)ccc4n3)CC2)cc1 ZINC000102314117 554910567 /nfs/dbraw/zinc/91/05/67/554910567.db2.gz PVAJLBPMIONIAF-UHFFFAOYSA-N -2 3 548.621 4.078 50 10 KICAHL O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000102732190 555024135 /nfs/dbraw/zinc/02/41/35/555024135.db2.gz SEKXHFOHRWWZLY-PCCBWWKXSA-N -2 3 510.300 4.114 50 10 KICAHL COc1cc(CNC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])ccc1OCc1cccnc1 ZINC000102798568 555072098 /nfs/dbraw/zinc/07/20/98/555072098.db2.gz LNUCYOXZPISFFJ-UHFFFAOYSA-N -2 3 564.576 4.014 50 10 KICAHL O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000103255444 555345434 /nfs/dbraw/zinc/34/54/34/555345434.db2.gz BQFGMSOEVZXLQY-DEDYPNTBSA-N -2 3 531.377 4.373 50 10 KICAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@H](c1cc(Cl)cc3c1OCOC3)CC(=O)O2 ZINC000108448004 571424033 /nfs/dbraw/zinc/42/40/33/571424033.db2.gz MFKONQFDLJACHR-ZDUSSCGKSA-N -2 3 524.865 4.243 50 10 biogenic KICAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@@H](c1cc(Cl)cc3c1OCOC3)CC(=O)O2 ZINC000108448007 571424026 /nfs/dbraw/zinc/42/40/26/571424026.db2.gz MFKONQFDLJACHR-CYBMUJFWSA-N -2 3 524.865 4.243 50 10 biogenic KICAHL COC(=O)C[C@@H](c1cc2ccc(OC)cc2n(C)c1=O)c1c([O-])c(O)c([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000108448088 571424119 /nfs/dbraw/zinc/42/41/19/571424119.db2.gz TYCOEQFOQHAEHX-SFHVURJKSA-N -2 3 543.528 4.132 50 10 biogenic KICAHL COC(=O)C[C@H](c1cc2ccc(OC)cc2n(C)c1=O)c1c([O-])c(O)c([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000108448090 571424100 /nfs/dbraw/zinc/42/41/00/571424100.db2.gz TYCOEQFOQHAEHX-GOSISDBHSA-N -2 3 543.528 4.132 50 10 biogenic KICAHL COC(=O)C[C@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000108448187 571424089 /nfs/dbraw/zinc/42/40/89/571424089.db2.gz VCPOBOYQWFUXKM-QGZVFWFLSA-N -2 3 529.501 4.122 50 10 biogenic KICAHL COC(=O)C[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000108448189 571424113 /nfs/dbraw/zinc/42/41/13/571424113.db2.gz VCPOBOYQWFUXKM-KRWDZBQOSA-N -2 3 529.501 4.122 50 10 biogenic KICAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@H](c1coc3ccc(Cl)cc3c1=O)CC(=O)O2 ZINC000108449371 571424755 /nfs/dbraw/zinc/42/47/55/571424755.db2.gz FXSKEQJUZIGCJU-LBPRGKRZSA-N -2 3 534.860 4.483 50 10 biogenic KICAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@@H](c1coc3ccc(Cl)cc3c1=O)CC(=O)O2 ZINC000108449373 571424704 /nfs/dbraw/zinc/42/47/04/571424704.db2.gz FXSKEQJUZIGCJU-GFCCVEGCSA-N -2 3 534.860 4.483 50 10 biogenic KICAHL COC(=O)C[C@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000108450038 571424971 /nfs/dbraw/zinc/42/49/71/571424971.db2.gz DVXMNYBYTPCUMQ-QGZVFWFLSA-N -2 3 529.501 4.122 50 10 biogenic KICAHL COC(=O)C[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000108450040 571424992 /nfs/dbraw/zinc/42/49/92/571424992.db2.gz DVXMNYBYTPCUMQ-KRWDZBQOSA-N -2 3 529.501 4.122 50 10 biogenic KICAHL COC(=O)C[C@@H](c1coc2ccc(OC)cc2c1=O)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000108450107 571425211 /nfs/dbraw/zinc/42/52/11/571425211.db2.gz OSBPJMJOMFIWDL-INIZCTEOSA-N -2 3 530.485 4.387 50 10 biogenic KICAHL COC(=O)C[C@H](c1coc2ccc(OC)cc2c1=O)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000108450109 571425130 /nfs/dbraw/zinc/42/51/30/571425130.db2.gz OSBPJMJOMFIWDL-MRXNPFEDSA-N -2 3 530.485 4.387 50 10 biogenic KICAHL Cc1c(C#N)c2nc3ccccc3n2c([O-])c1C=C1C(=O)N(c2cccc(C(=O)[O-])c2)N=C1C(F)(F)F ZINC000111850712 571433570 /nfs/dbraw/zinc/43/35/70/571433570.db2.gz ZLBFEEQLECJKOM-YBEGLDIGSA-N -2 3 505.412 4.420 50 10 KICAHL O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2c1cc([N+](=O)[O-])ccc1[O-] ZINC000137791178 571450722 /nfs/dbraw/zinc/45/07/22/571450722.db2.gz SEKXHFOHRWWZLY-PWRODBHTSA-N -2 3 510.300 4.114 50 10 KICAHL O=C1N[C@H](c2cc(Br)cc(Br)c2[O-])C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000169616050 571553649 /nfs/dbraw/zinc/55/36/49/571553649.db2.gz ROUBDRPGGXHHPB-AHIWAGSCSA-N -2 3 538.114 4.021 50 10 KICAHL O=C(C[C@H](c1cc(F)c(F)c(F)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000217607041 571601751 /nfs/dbraw/zinc/60/17/51/571601751.db2.gz SSLMXOZICQQYOO-MRXNPFEDSA-N -2 3 541.478 4.375 50 10 KICAHL O=C(C[C@@H](c1cc(F)c(F)c(F)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000217607116 571601802 /nfs/dbraw/zinc/60/18/02/571601802.db2.gz SSLMXOZICQQYOO-INIZCTEOSA-N -2 3 541.478 4.375 50 10 KICAHL O=C(C[C@H](c1ccc(F)c(F)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000217649083 571601972 /nfs/dbraw/zinc/60/19/72/571601972.db2.gz TYDYARHPNDZOJZ-QGZVFWFLSA-N -2 3 523.488 4.236 50 10 KICAHL O=C(C[C@@H](c1ccc(F)c(F)c1)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000217649166 571601980 /nfs/dbraw/zinc/60/19/80/571601980.db2.gz TYDYARHPNDZOJZ-KRWDZBQOSA-N -2 3 523.488 4.236 50 10 KICAHL COc1ccc(-c2oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c3c2CC(=O)[O-])cc1F ZINC000524729384 1064278946 /nfs/dbraw/zinc/27/89/46/1064278946.db2.gz QYJDXQBYOJNSAZ-UHFFFAOYSA-N -3 3 508.410 4.470 50 10 KICAHL O=C([O-])Cc1c(-c2ccc3c(c2)OCCO3)oc2cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000524729817 1064280744 /nfs/dbraw/zinc/28/07/44/1064280744.db2.gz KJJVENNANYQRPB-UHFFFAOYSA-N -3 3 518.430 4.094 50 10 KICAHL