smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)c2c(C)c([N-]S(=O)(=O)c3ccc(Br)cc3)c(C)cc2[O-])cc1 ZINC000001062882 551601218 /nfs/dbraw/zinc/60/12/18/551601218.db2.gz NQZRHUFGBBMBNI-UHFFFAOYSA-N -2 3 510.431 4.714 50 10 aggregator KJCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(Br)c([O-])c(Br)c2Br)cc1 ZINC000001234489 551629810 /nfs/dbraw/zinc/62/98/10/551629810.db2.gz ONIYTAUBADZKEA-UHFFFAOYSA-N -2 3 500.006 4.789 50 10 KJCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000001773986 551697150 /nfs/dbraw/zinc/69/71/50/551697150.db2.gz YPOSVSICFZOGQX-HXUWFJFHSA-N -2 3 509.502 4.821 50 10 KJCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c([O-])c3ccccc23)cc1 ZINC000001773986 551697148 /nfs/dbraw/zinc/69/71/48/551697148.db2.gz YPOSVSICFZOGQX-HXUWFJFHSA-N -3 3 509.502 4.821 50 10 KJCAHL CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)c(Br)c(Br)c1[O-] ZINC000002163791 551781405 /nfs/dbraw/zinc/78/14/05/551781405.db2.gz ATQPVNMQEHXKSS-WUXMJOGZSA-N -2 3 530.600 4.739 50 10 KJCAHL O=C1Nc2ccc(S(=O)(=O)[N-]c3ccc([N-]S(=O)(=O)c4ccc5c6c(cccc64)C(=O)N5)cc3)c3cccc1c23 ZINC000002956775 552231536 /nfs/dbraw/zinc/23/15/36/552231536.db2.gz WCYBTZISVRVQNJ-UHFFFAOYSA-N -2 3 570.608 4.726 50 10 KJCAHL O=S(=O)([N-]c1ccc(O)cc1)c1ccc2oc3ccc(S(=O)(=O)[N-]c4ccc(O)cc4)cc3c2c1 ZINC000003640357 552399921 /nfs/dbraw/zinc/39/99/21/552399921.db2.gz RJYXHZKHSGGGQN-UHFFFAOYSA-N -2 3 510.549 4.599 50 10 KJCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000003878241 552421707 /nfs/dbraw/zinc/42/17/07/552421707.db2.gz YPOSVSICFZOGQX-FQEVSTJZSA-N -2 3 509.502 4.821 50 10 KJCAHL Cc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c([O-])c3ccccc23)cc1 ZINC000003878241 552421706 /nfs/dbraw/zinc/42/17/06/552421706.db2.gz YPOSVSICFZOGQX-FQEVSTJZSA-N -3 3 509.502 4.821 50 10 KJCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)c2ccccc2c1O ZINC000006214554 552570761 /nfs/dbraw/zinc/57/07/61/552570761.db2.gz RBQXWCNCHLGEIP-IBGZPJMESA-N -2 3 513.465 4.652 50 10 KJCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)c2ccccc2c1[O-] ZINC000006214554 552570758 /nfs/dbraw/zinc/57/07/58/552570758.db2.gz RBQXWCNCHLGEIP-IBGZPJMESA-N -3 3 513.465 4.652 50 10 KJCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)c2ccccc2c1O ZINC000006214591 552570737 /nfs/dbraw/zinc/57/07/37/552570737.db2.gz RBQXWCNCHLGEIP-LJQANCHMSA-N -2 3 513.465 4.652 50 10 KJCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)c2ccccc2c1[O-] ZINC000006214591 552570734 /nfs/dbraw/zinc/57/07/34/552570734.db2.gz RBQXWCNCHLGEIP-LJQANCHMSA-N -3 3 513.465 4.652 50 10 KJCAHL CCOC(=O)[C@H](C(C)=O)c1cc([N-]S(=O)(=O)c2ccccc2)c2ccccc2c1[N-]S(=O)(=O)c1ccccc1 ZINC000006250885 552575489 /nfs/dbraw/zinc/57/54/89/552575489.db2.gz GRBLAFMRDKOAHM-AREMUKBSSA-N -2 3 566.657 4.677 50 10 KJCAHL CCOC(=O)[C@@H](C(C)=O)c1cc([N-]S(=O)(=O)c2ccccc2)c2ccccc2c1[N-]S(=O)(=O)c1ccccc1 ZINC000006250886 552575565 /nfs/dbraw/zinc/57/55/65/552575565.db2.gz GRBLAFMRDKOAHM-SANMLTNESA-N -2 3 566.657 4.677 50 10 KJCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)ccc1[O-] ZINC000008871930 553171871 /nfs/dbraw/zinc/17/18/71/553171871.db2.gz SSUBUAOYOYHRIH-INIZCTEOSA-N -3 3 514.305 4.666 50 10 KJCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)ccc1[O-] ZINC000008871931 553171847 /nfs/dbraw/zinc/17/18/47/553171847.db2.gz SSUBUAOYOYHRIH-MRXNPFEDSA-N -3 3 514.305 4.666 50 10 KJCAHL CCOc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000011852732 553345525 /nfs/dbraw/zinc/34/55/25/553345525.db2.gz LWXSUXIFMYKMQB-OAQYLSRUSA-N -2 3 539.528 4.912 50 10 KJCAHL CCOc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c([O-])c3ccccc23)cc1 ZINC000011852732 553345522 /nfs/dbraw/zinc/34/55/22/553345522.db2.gz LWXSUXIFMYKMQB-OAQYLSRUSA-N -3 3 539.528 4.912 50 10 KJCAHL CCOc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000011852733 553345446 /nfs/dbraw/zinc/34/54/46/553345446.db2.gz LWXSUXIFMYKMQB-NRFANRHFSA-N -2 3 539.528 4.912 50 10 KJCAHL CCOc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c([O-])c3ccccc23)cc1 ZINC000011852733 553345444 /nfs/dbraw/zinc/34/54/44/553345444.db2.gz LWXSUXIFMYKMQB-NRFANRHFSA-N -3 3 539.528 4.912 50 10 KJCAHL COC(=O)c1c(C)sc(C(C(=O)c2ccc(OC)c(F)c2)c2sc(C)c(C(=O)OC)c2[O-])c1[O-] ZINC000012372119 553360586 /nfs/dbraw/zinc/36/05/86/553360586.db2.gz ATUZNBTYXFKXDB-UHFFFAOYSA-N -2 3 508.545 4.573 50 10 KJCAHL COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2[O-])c2cc(OC)c(OC)c(OC)c2)c1[O-] ZINC000012372128 553360704 /nfs/dbraw/zinc/36/07/04/553360704.db2.gz HUDRGFYWNBSDAR-UHFFFAOYSA-N -2 3 522.597 4.617 50 10 KJCAHL O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000013803596 553491528 /nfs/dbraw/zinc/49/15/28/553491528.db2.gz XERODKWCMJLGTL-SFHLNBCPSA-N -2 3 500.294 4.658 50 10 KJCAHL O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000013803599 553491512 /nfs/dbraw/zinc/49/15/12/553491512.db2.gz XERODKWCMJLGTL-SVFBPWRDSA-N -2 3 500.294 4.658 50 10 KJCAHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1[O-] ZINC000015836411 553537225 /nfs/dbraw/zinc/53/72/25/553537225.db2.gz WUOONKIYORZYRB-VZUCSPMQSA-N -2 3 500.132 4.527 50 10 KJCAHL Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000016671884 553571416 /nfs/dbraw/zinc/57/14/16/553571416.db2.gz RMVSCFATWNZHJF-JCMHNJIXSA-N -2 3 511.401 4.968 50 10 KJCAHL Cc1ccc(N2C(=O)C(=Cc3cc(I)cc(I)c3[O-])C(=O)[N-]C2=S)cc1C ZINC000033355347 553934205 /nfs/dbraw/zinc/93/42/05/553934205.db2.gz WQKQUTHERQMRDS-VGOFMYFVSA-N -2 3 604.207 4.890 50 10 KJCAHL Cc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc([O-])cc1Cl ZINC000038168991 554273955 /nfs/dbraw/zinc/27/39/55/554273955.db2.gz PLKOXQZTBOJFDP-PWKIUMOWSA-N -3 3 500.920 4.960 50 10 KJCAHL COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)cc3[C@H]3C=CC[C@H]32)cc1[N+](=O)[O-] ZINC000080324559 553673133 /nfs/dbraw/zinc/67/31/33/553673133.db2.gz SMKBOLMZQKFVCM-DFIYOIEZSA-N -2 3 521.551 4.929 50 10 KJCAHL COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)cc3[C@H]3C=CC[C@@H]32)cc1[N+](=O)[O-] ZINC000080324566 553673161 /nfs/dbraw/zinc/67/31/61/553673161.db2.gz SMKBOLMZQKFVCM-RLSLOFABSA-N -2 3 521.551 4.929 50 10 KJCAHL CC(C)n1[n-]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1ccc(OCCN2CCCC2=O)cc1 ZINC000095477883 553701764 /nfs/dbraw/zinc/70/17/64/553701764.db2.gz YQNHGXJUFQULJO-UHFFFAOYSA-N -2 3 502.527 4.697 50 10 KJCAHL COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC(C)C ZINC000096221192 553730288 /nfs/dbraw/zinc/73/02/88/553730288.db2.gz CEFWJLBLFSMBFJ-HNNXBMFYSA-N -2 3 520.490 4.519 50 10 biogenic KJCAHL COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC(C)C ZINC000096221193 553730161 /nfs/dbraw/zinc/73/01/61/553730161.db2.gz CEFWJLBLFSMBFJ-OAHLLOKOSA-N -2 3 520.490 4.519 50 10 biogenic KJCAHL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(I)c1[O-] ZINC000097960591 553873036 /nfs/dbraw/zinc/87/30/36/553873036.db2.gz XBGZREUHCIRJOJ-MLPAPPSSSA-N -2 3 526.714 4.864 50 10 KJCAHL Cc1ccccc1N1C(=O)C(=Cc2cc(I)cc(I)c2[O-])C(=O)[N-]C1=S ZINC000097960911 553874019 /nfs/dbraw/zinc/87/40/19/553874019.db2.gz JGISMIYEJHSJJH-KPKJPENVSA-N -2 3 590.180 4.581 50 10 KJCAHL CCOc1cccc(N2C(=O)C(=Cc3cc(I)cc(I)c3[O-])C(=O)[N-]C2=S)c1 ZINC000097960931 553874367 /nfs/dbraw/zinc/87/43/67/553874367.db2.gz CNTMCESDMASYHY-AUWJEWJLSA-N -2 3 620.206 4.672 50 10 KJCAHL COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(Br)c1[O-] ZINC000097961000 553874800 /nfs/dbraw/zinc/87/48/00/553874800.db2.gz VRIDCJLVUZMYIJ-WUXMJOGZSA-N -2 3 512.179 4.597 50 10 KJCAHL CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(Br)c1[O-] ZINC000097961001 553874753 /nfs/dbraw/zinc/87/47/53/553874753.db2.gz RMNJWTNBCFTKHF-NTUHNPAUSA-N -2 3 526.206 4.988 50 10 KJCAHL COc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc(Br)c1[O-] ZINC000097961005 553874806 /nfs/dbraw/zinc/87/48/06/553874806.db2.gz FKWZGSDACBUUGP-LFYBBSHMSA-N -2 3 512.179 4.597 50 10 KJCAHL CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc(Br)c1[O-] ZINC000097962627 553884564 /nfs/dbraw/zinc/88/45/64/553884564.db2.gz PEADJGCRJIHLFC-AWNIVKPZSA-N -2 3 526.206 4.988 50 10 KJCAHL COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)cc(Br)c1[O-] ZINC000097962643 553884925 /nfs/dbraw/zinc/88/49/25/553884925.db2.gz TZZYYPWSKOBPHV-WUXMJOGZSA-N -2 3 526.206 4.906 50 10 KJCAHL CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc(I)c1[O-] ZINC000100080777 554206800 /nfs/dbraw/zinc/20/68/00/554206800.db2.gz FRWGGRGONFCDFC-MLPAPPSSSA-N -2 3 526.714 4.553 50 10 KJCAHL COc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000100822686 554481201 /nfs/dbraw/zinc/48/12/01/554481201.db2.gz UDAKBIGLIUGSIY-FQEVSTJZSA-N -2 3 525.501 4.521 50 10 KJCAHL COc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c([O-])c3ccccc23)cc1 ZINC000100822686 554481197 /nfs/dbraw/zinc/48/11/97/554481197.db2.gz UDAKBIGLIUGSIY-FQEVSTJZSA-N -3 3 525.501 4.521 50 10 KJCAHL COc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000100822688 554481064 /nfs/dbraw/zinc/48/10/64/554481064.db2.gz UDAKBIGLIUGSIY-HXUWFJFHSA-N -2 3 525.501 4.521 50 10 KJCAHL COc1ccc(S(=O)(=O)[N-]c2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c([O-])c3ccccc23)cc1 ZINC000100822688 554481060 /nfs/dbraw/zinc/48/10/60/554481060.db2.gz UDAKBIGLIUGSIY-HXUWFJFHSA-N -3 3 525.501 4.521 50 10 KJCAHL Cc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc([O-])cc1Cl ZINC000102151662 554889620 /nfs/dbraw/zinc/88/96/20/554889620.db2.gz PLKOXQZTBOJFDP-JOWZZTKRSA-N -3 3 500.920 4.960 50 10 KJCAHL COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5ccc(C)cc5C)ccc4n3)CC2)cc1 ZINC000102314375 554910548 /nfs/dbraw/zinc/91/05/48/554910548.db2.gz ZHAQATSKRJTBED-UHFFFAOYSA-N -2 3 546.649 4.686 50 10 KJCAHL CCCCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc([N+](=O)[O-])cc2[O-])cc1 ZINC000102724037 555021116 /nfs/dbraw/zinc/02/11/16/555021116.db2.gz JOIKJQPYKCXRGS-KKUQBAQOSA-N -2 3 517.538 4.921 50 10 KJCAHL CCCCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc([N+](=O)[O-])cc2[O-])cc1 ZINC000102724042 555021050 /nfs/dbraw/zinc/02/10/50/555021050.db2.gz JOIKJQPYKCXRGS-UODIDJSMSA-N -2 3 517.538 4.921 50 10 KJCAHL COc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1NC=C1C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O ZINC000103250456 555344188 /nfs/dbraw/zinc/34/41/88/555344188.db2.gz AYXXBVBPZIVJQO-XMHGGMMESA-N -2 3 526.958 4.569 50 10 KJCAHL CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)c(Br)c(Br)c1[O-] ZINC000103699022 555463967 /nfs/dbraw/zinc/46/39/67/555463967.db2.gz ATQPVNMQEHXKSS-SDQBBNPISA-N -2 3 530.600 4.739 50 10 KJCAHL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(Br)c1[O-] ZINC000104024801 571371340 /nfs/dbraw/zinc/37/13/40/571371340.db2.gz QALFRLNHALNJDD-VZUCSPMQSA-N -2 3 516.200 4.692 50 10 KJCAHL COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)cc3[C@@H]3C=CC[C@@H]32)cc1[N+](=O)[O-] ZINC000107173382 571419803 /nfs/dbraw/zinc/41/98/03/571419803.db2.gz SMKBOLMZQKFVCM-RNHFSVANSA-N -2 3 521.551 4.929 50 10 KJCAHL CCCCOc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000108447879 571423890 /nfs/dbraw/zinc/42/38/90/571423890.db2.gz UKGCTCIUXOAIPR-INIZCTEOSA-N -2 3 534.517 4.911 50 10 biogenic KJCAHL CCCCOc1c(OC)cccc1[C@H]1CC(=O)Oc2cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000108447883 571423903 /nfs/dbraw/zinc/42/39/03/571423903.db2.gz UKGCTCIUXOAIPR-MRXNPFEDSA-N -2 3 534.517 4.911 50 10 biogenic KJCAHL COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc1OCC(C)C ZINC000108449532 571424886 /nfs/dbraw/zinc/42/48/86/571424886.db2.gz OWILNUHFERVHRD-INIZCTEOSA-N -2 3 534.517 4.767 50 10 biogenic KJCAHL COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cc1OCC(C)C ZINC000108449535 571424909 /nfs/dbraw/zinc/42/49/09/571424909.db2.gz OWILNUHFERVHRD-MRXNPFEDSA-N -2 3 534.517 4.767 50 10 biogenic KJCAHL COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c([O-])c(O)c([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000108449653 571424862 /nfs/dbraw/zinc/42/48/62/571424862.db2.gz JUXMWPLIALIRTK-IBGZPJMESA-N -2 3 539.540 4.533 50 10 biogenic KJCAHL COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c([O-])c(O)c([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000108449656 571424893 /nfs/dbraw/zinc/42/48/93/571424893.db2.gz JUXMWPLIALIRTK-LJQANCHMSA-N -2 3 539.540 4.533 50 10 biogenic KJCAHL COc1ccc2c(c1)cc([C@@H]1CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c31)c(=O)n2CC(C)C ZINC000108450578 571425251 /nfs/dbraw/zinc/42/52/51/571425251.db2.gz OXXDXLLAEJABHW-SFHVURJKSA-N -2 3 585.565 4.703 50 10 biogenic KJCAHL COc1ccc2c(c1)cc([C@H]1CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c31)c(=O)n2CC(C)C ZINC000108450582 571425331 /nfs/dbraw/zinc/42/53/31/571425331.db2.gz OXXDXLLAEJABHW-GOSISDBHSA-N -2 3 585.565 4.703 50 10 biogenic KJCAHL O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000137905062 571450865 /nfs/dbraw/zinc/45/08/65/571450865.db2.gz XERODKWCMJLGTL-QKNQBKEWSA-N -2 3 500.294 4.658 50 10 KJCAHL O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1cc(Cl)cc(Cl)c1[O-] ZINC000137905188 571450880 /nfs/dbraw/zinc/45/08/80/571450880.db2.gz XERODKWCMJLGTL-IRFCIJBXSA-N -2 3 500.294 4.658 50 10 KJCAHL O=C1N=C(N2CCN(C3=NC(=O)/C(=C/c4cc(Br)ccc4[O-])S3)CC2)S/C1=C\c1cc(Br)ccc1[O-] ZINC000150350552 571461890 /nfs/dbraw/zinc/46/18/90/571461890.db2.gz MCIHGUMGUPHEBV-YZLQMOBTSA-N -2 3 650.374 4.881 50 10 KJCAHL O=C1N=C(N2CCN(C3=NC(=O)/C(=C/c4cc(Br)ccc4[O-])S3)CC2)S/C1=C/c1cc(Br)ccc1[O-] ZINC000150572096 571521277 /nfs/dbraw/zinc/52/12/77/571521277.db2.gz MCIHGUMGUPHEBV-UHWBUFEVSA-N -2 3 650.374 4.881 50 10 KJCAHL [O-]c1c(I)cc(I)cc1CNn1c(=S)[n-]nc1-c1ccc(Cl)cc1 ZINC000198729709 571568883 /nfs/dbraw/zinc/56/88/83/571568883.db2.gz JTSCCYHXZCOHHG-UHFFFAOYSA-N -2 3 584.608 4.920 50 10 KJCAHL CCCCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc([N+](=O)[O-])cc2[O-])cc1 ZINC000229874614 572164550 /nfs/dbraw/zinc/16/45/50/572164550.db2.gz JOIKJQPYKCXRGS-JIMJEQGWSA-N -2 3 517.538 4.921 50 10 KJCAHL COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)cc3[C@@H]3C=CC[C@H]32)cc1[N+](=O)[O-] ZINC000230193608 572184990 /nfs/dbraw/zinc/18/49/90/572184990.db2.gz SMKBOLMZQKFVCM-FHAGJXEFSA-N -2 3 521.551 4.929 50 10 KJCAHL CCCCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc([N+](=O)[O-])cc2[O-])cc1 ZINC000245326357 572232538 /nfs/dbraw/zinc/23/25/38/572232538.db2.gz JOIKJQPYKCXRGS-TWJOJJKGSA-N -2 3 517.538 4.921 50 10 KJCAHL COC(=O)C[C@@H](c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253402083 572285606 /nfs/dbraw/zinc/28/56/06/572285606.db2.gz GAIKJOGQIJBQEV-DEOSSOPVSA-N -2 3 623.058 4.983 50 10 KJCAHL COC(=O)C[C@H](c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1[O-] ZINC000253402085 572285603 /nfs/dbraw/zinc/28/56/03/572285603.db2.gz GAIKJOGQIJBQEV-XMMPIXPASA-N -2 3 623.058 4.983 50 10 KJCAHL