smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Cl)cc1[N-]C(=O)c1nn(C)c(C(=O)Nc2cc(Cl)ccc2OC)c1[N+](=O)[O-] ZINC000001072444 194016459 /nfs/dbraw/zinc/01/64/59/194016459.db2.gz ZUOQXWXFVULSQL-UHFFFAOYSA-N -1 3 494.291 4.157 50 5 JIBAHM CCN(CC)C(=O)c1sc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C(=O)OC)c1C ZINC000001218238 553933905 /nfs/dbraw/zinc/93/39/05/553933905.db2.gz CWPWRDVACNTCKU-UHFFFAOYSA-N -1 3 453.904 4.139 50 5 JIBAHM COc1ccc(NC(=O)CSc2nnc(-c3ccccc3[O-])n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000009096072 554894521 /nfs/dbraw/zinc/89/45/21/554894521.db2.gz ZPBGDQQGBZEDGV-UHFFFAOYSA-N -1 3 477.502 4.288 50 5 JIBAHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000009668650 555382412 /nfs/dbraw/zinc/38/24/12/555382412.db2.gz ABXDNPLTHIXUAN-UHFFFAOYSA-N -1 3 461.883 4.067 50 5 JIBAHM C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000008723608 569599308 /nfs/dbraw/zinc/59/93/08/569599308.db2.gz ANPZIIWYSJZQIG-LLVKDONJSA-N -1 3 470.898 4.202 50 5 JIBAHM O=[N+]([O-])c1ccc(-n2c([O-])c3c(-c4ccc(Br)cc4)nn(-c4ccccc4)c3c2O)cc1 ZINC000101070633 569781279 /nfs/dbraw/zinc/78/12/79/569781279.db2.gz GCJGOOWWYFJDCR-PZJWPPBQSA-N -1 3 491.301 4.140 50 5 JIBAHM Cc1c(Cl)cccc1-n1c(O)c2n(-c3ccc([N+](=O)[O-])cc3)[n-]c(-c3ccccc3)c-2c1=O ZINC000101235925 569787748 /nfs/dbraw/zinc/78/77/48/569787748.db2.gz DTWVLULITKZTEH-UNMCSNQZSA-N -1 3 460.877 4.339 50 5 JIBAHM O=C(CSc1nnc([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1)Nc1ccccc1F ZINC000009369142 555132784 /nfs/dbraw/zinc/13/27/84/555132784.db2.gz NPYSDWCAEBTOII-UHFFFAOYSA-N -1 3 467.891 4.222 50 5 JIBAHM Cc1nc(Nc2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(N2CCCCC2)n1 ZINC000015671350 555928375 /nfs/dbraw/zinc/92/83/75/555928375.db2.gz ZUGKIVXMRHRHND-UHFFFAOYSA-N -1 3 468.539 4.228 50 5 JIBAHM Cc1nccn1C[C@H](C)CNc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000058146755 569602168 /nfs/dbraw/zinc/60/21/68/569602168.db2.gz PHYIVXHXQCQQDH-MRXNPFEDSA-N -1 3 457.556 4.266 50 5 JIBAHM C[C@@H]1CCC[C@](O)(CNc2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2[N+](=O)[O-])C1 ZINC000065547920 569675732 /nfs/dbraw/zinc/67/57/32/569675732.db2.gz VTSGIJSRJQPPTH-JLTOFOAXSA-N -1 3 453.948 4.402 50 5 JIBAHM COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000100711280 569767522 /nfs/dbraw/zinc/76/75/22/569767522.db2.gz GBYKXNJAMLIMQC-FDFHNCONSA-N -1 3 479.876 4.308 50 5 JIBAHM O=[N+]([O-])c1ccc(-n2c([O-])c3c(-c4ccc(Br)cc4)nn(-c4ccccc4)c3c2O)cc1 ZINC000100871336 569772979 /nfs/dbraw/zinc/77/29/79/569772979.db2.gz GCJGOOWWYFJDCR-CTNGQTDRSA-N -1 3 491.301 4.140 50 5 JIBAHM CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101130521 569784016 /nfs/dbraw/zinc/78/40/16/569784016.db2.gz INKGUAIAJDNUEY-ZRBLBEILSA-N -1 3 461.449 4.347 50 5 JIBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)c([N+](=O)[O-])c1)ON(c1ccccc1)[C@@H]2c1ccc(O)cc1 ZINC000102706699 569816653 /nfs/dbraw/zinc/81/66/53/569816653.db2.gz VWJBSAVAENSQEW-PWRODBHTSA-N -1 3 465.849 4.005 50 5 JIBAHM CCOc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000245247574 570059415 /nfs/dbraw/zinc/05/94/15/570059415.db2.gz WGZWDBGGJLQTEJ-DNVJHFABSA-N -1 3 459.458 4.045 50 5 JIBAHM O=C([N-]c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000020615439 195187243 /nfs/dbraw/zinc/18/72/43/195187243.db2.gz ARSYWAGYWZBFRD-UHFFFAOYSA-N -1 3 491.407 4.408 50 5 JIBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(C)c2)cc1 ZINC000002872001 554396170 /nfs/dbraw/zinc/39/61/70/554396170.db2.gz BQTUXRVYFMJTKF-UHFFFAOYSA-N -1 3 455.492 4.030 50 5 aggregator JIBAHM COc1ccc([C@@H]2N(c3ccccc3)OC3=C([O-])N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@]32C)cc1 ZINC000009334837 555102280 /nfs/dbraw/zinc/10/22/80/555102280.db2.gz IFZCGEDPQUXAFJ-SGIRGMQISA-N -1 3 459.458 4.045 50 5 JIBAHM O=C(CSc1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1)Nc1nc2ccccc2s1 ZINC000009366215 555127642 /nfs/dbraw/zinc/12/76/42/555127642.db2.gz QPBWQPIRCKNRGP-UHFFFAOYSA-N -1 3 472.533 4.039 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1Br)ON(c1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000013686995 555580586 /nfs/dbraw/zinc/58/05/86/555580586.db2.gz VUCDUKWQOFVHBX-QHAWAJNXSA-N -1 3 494.301 4.408 50 5 JIBAHM Cc1ccc(C([O-])=C2[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000012946442 556157777 /nfs/dbraw/zinc/15/77/77/556157777.db2.gz QROPNDQWOQPCBZ-JQVVWYNYSA-N -1 3 489.406 4.267 50 5 JIBAHM O=C([N-]n1c(=O)c2ccccc2nc1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 ZINC000027527375 556287807 /nfs/dbraw/zinc/28/78/07/556287807.db2.gz CLHKFZKQXYJKTA-UHFFFAOYSA-N -1 3 465.263 4.118 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccc(Cl)cc1)[C@H]2c1ccc(F)cc1 ZINC000100723664 569767921 /nfs/dbraw/zinc/76/79/21/569767921.db2.gz MUBGMWLUYWCMQE-QHAWAJNXSA-N -1 3 467.840 4.438 50 5 JIBAHM O=c1c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c-2c(O)n1-c1ccc(Br)cc1 ZINC000100852872 569772364 /nfs/dbraw/zinc/77/23/64/569772364.db2.gz FCBMYJPMGQJIJY-CTNGQTDRSA-N -1 3 491.301 4.140 50 5 JIBAHM O=c1c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c-2c(O)n1-c1ccc(Br)cc1 ZINC000101076261 569781667 /nfs/dbraw/zinc/78/16/67/569781667.db2.gz FCBMYJPMGQJIJY-FPOVZHCZSA-N -1 3 491.301 4.140 50 5 JIBAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102705080 569816349 /nfs/dbraw/zinc/81/63/49/569816349.db2.gz KCPCMULNQZKOGI-KMDXXIMOSA-N -1 3 473.485 4.435 50 5 JIBAHM Cc1noc([C@@H]2CCCN(c3ccc(S(=O)(=O)[N-]c4ccc(C)cc4C)cc3[N+](=O)[O-])C2)n1 ZINC000040156373 569821204 /nfs/dbraw/zinc/82/12/04/569821204.db2.gz HYTXYCYIWZQGGF-QGZVFWFLSA-N -1 3 471.539 4.088 50 5 JIBAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1Br)ON(c1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000226979674 570039533 /nfs/dbraw/zinc/03/95/33/570039533.db2.gz VUCDUKWQOFVHBX-PCCBWWKXSA-N -1 3 494.301 4.408 50 5 JIBAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(N4CCCC4)nc(C)n3)cc2)cc1[N+](=O)[O-] ZINC000015838401 556021926 /nfs/dbraw/zinc/02/19/26/556021926.db2.gz CGSPSJLAIYVVFF-UHFFFAOYSA-N -1 3 468.539 4.146 50 5 JIBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@@H](CO)Cc3ccccc3)c([N+](=O)[O-])c2)c(C)c1 ZINC000078495463 569706239 /nfs/dbraw/zinc/70/62/39/569706239.db2.gz XTGUWYDVABHDAX-LJQANCHMSA-N -1 3 455.536 4.028 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1cccc([N+](=O)[O-])c1)[C@H]2c1ccccc1 ZINC000102757994 569821529 /nfs/dbraw/zinc/82/15/29/569821529.db2.gz WBNRSNDIXOEGFN-QHAWAJNXSA-N -1 3 494.301 4.408 50 5 JIBAHM COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2c(F)cccc2Cl)c1 ZINC000102767758 569823299 /nfs/dbraw/zinc/82/32/99/569823299.db2.gz XFTLROUOYLTKNN-FDFHNCONSA-N -1 3 497.866 4.447 50 5 JIBAHM COC(=O)c1c([N-]C(=O)c2noc(C)c2Cn2nc(C)c([N+](=O)[O-])c2C)sc2c1CCCCC2 ZINC000022745402 521786673 /nfs/dbraw/zinc/78/66/73/521786673.db2.gz KKCIFFJDIMJSGX-UHFFFAOYSA-N -1 3 487.538 4.122 50 5 JIBAHM COc1ccc([C@@H]2N(c3ccccc3)OC3=C([O-])N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]32C)cc1 ZINC000002350036 554161033 /nfs/dbraw/zinc/16/10/33/554161033.db2.gz IFZCGEDPQUXAFJ-HWBMXIPRSA-N -1 3 459.458 4.045 50 5 JIBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1C ZINC000002848279 554377187 /nfs/dbraw/zinc/37/71/87/554377187.db2.gz RVXAQRWBLXOVLL-UHFFFAOYSA-N -1 3 484.559 4.139 50 5 JIBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3[N+](=O)[O-])cc2)cc1C ZINC000009191901 554964466 /nfs/dbraw/zinc/96/44/66/554964466.db2.gz JTKAVFWJBXKFLZ-QGZVFWFLSA-N -1 3 469.519 4.418 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1cc([N+](=O)[O-])ccc1Cl ZINC000009328092 555099062 /nfs/dbraw/zinc/09/90/62/555099062.db2.gz IKRQVWJBYZXCQS-NJDAHSKKSA-N -1 3 467.840 4.438 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000009353159 555117856 /nfs/dbraw/zinc/11/78/56/555117856.db2.gz HVWIMHKWGKNUJZ-NJDAHSKKSA-N -1 3 494.301 4.408 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1cc([N+](=O)[O-])ccc1Cl ZINC000013804747 555622827 /nfs/dbraw/zinc/62/28/27/555622827.db2.gz BZSCIBJFJDDIMP-QHAWAJNXSA-N -1 3 494.847 4.208 50 5 JIBAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3OC)cc2)cc1 ZINC000013936400 555649210 /nfs/dbraw/zinc/64/92/10/555649210.db2.gz GAAUMIZQWBOPPT-UHFFFAOYSA-N -1 3 488.547 4.222 50 5 JIBAHM O=c1c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c-2c(O)n1-c1ccc(Br)cc1 ZINC000101076256 569781642 /nfs/dbraw/zinc/78/16/42/569781642.db2.gz FCBMYJPMGQJIJY-TZIWHRDSSA-N -1 3 491.301 4.140 50 5 JIBAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000101157122 569784932 /nfs/dbraw/zinc/78/49/32/569784932.db2.gz OAHWDTQRGQNEJU-FDFHNCONSA-N -1 3 479.876 4.308 50 5 JIBAHM CSc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000101206393 569787065 /nfs/dbraw/zinc/78/70/65/569787065.db2.gz LJXSTPREHRDJNC-VSKRKVRLSA-N -1 3 461.499 4.368 50 5 JIBAHM CSc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102761750 569822236 /nfs/dbraw/zinc/82/22/36/569822236.db2.gz LJXSTPREHRDJNC-YPAWHYETSA-N -1 3 461.499 4.368 50 5 JIBAHM O=c1c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c-2c(O)n1-c1cccc(C(F)(F)F)c1 ZINC000103612478 569836680 /nfs/dbraw/zinc/83/66/80/569836680.db2.gz ZCOPCZXUIKICGA-PZJWPPBQSA-N -1 3 480.402 4.396 50 5 JIBAHM O=C(CSc1nc2[n-]ncc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000020663359 195197048 /nfs/dbraw/zinc/19/70/48/195197048.db2.gz OXKJGBDNLGUKCM-UHFFFAOYSA-N -1 3 491.316 4.055 50 5 JIBAHM O=C(CSc1nc2n[n-]cc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000020663359 195197050 /nfs/dbraw/zinc/19/70/50/195197050.db2.gz OXKJGBDNLGUKCM-UHFFFAOYSA-N -1 3 491.316 4.055 50 5 JIBAHM CCN(CC)C(=O)c1sc([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C(=O)OC)c1C ZINC000000672948 553746493 /nfs/dbraw/zinc/74/64/93/553746493.db2.gz VUUQREOMJMFVLC-UHFFFAOYSA-N -1 3 453.904 4.139 50 5 JIBAHM Cc1[nH]c2ccc(Br)cc2c1CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000008868286 554762032 /nfs/dbraw/zinc/76/20/32/554762032.db2.gz NGGKUNXJZLCYOT-UHFFFAOYSA-N -1 3 472.748 4.321 50 5 JIBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)cc1C ZINC000009191900 554964492 /nfs/dbraw/zinc/96/44/92/554964492.db2.gz IPHMADPCVIJVRT-UHFFFAOYSA-N -1 3 455.492 4.030 50 5 JIBAHM COc1ccc(OC)c([N-]c2nc(N)c([N+](=O)[O-])c(N3CCC(Cc4ccccc4)CC3)n2)c1 ZINC000009313374 555089116 /nfs/dbraw/zinc/08/91/16/555089116.db2.gz WAMBEZWKUUASPM-UHFFFAOYSA-N -1 3 464.526 4.187 50 5 JIBAHM CC(=O)[C@@H]1C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(C)ccc3N12 ZINC000009357820 555122449 /nfs/dbraw/zinc/12/24/49/555122449.db2.gz HVBIPJRYXMKNMB-YIPGRGJBSA-N -1 3 493.519 4.465 50 5 JIBAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)Nc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000020249520 555743683 /nfs/dbraw/zinc/74/36/83/555743683.db2.gz FGUYIMADGSZXIE-UHFFFAOYSA-N -1 3 458.521 4.213 50 5 JIBAHM CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1[O-] ZINC000016400740 556138120 /nfs/dbraw/zinc/13/81/20/556138120.db2.gz UWZGXSFUBHNWEM-UHFFFAOYSA-N -1 3 478.328 4.072 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000018044719 556279527 /nfs/dbraw/zinc/27/95/27/556279527.db2.gz HVWIMHKWGKNUJZ-QHAWAJNXSA-N -1 3 494.301 4.408 50 5 JIBAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000101157126 569784818 /nfs/dbraw/zinc/78/48/18/569784818.db2.gz OAHWDTQRGQNEJU-BHIFYINESA-N -1 3 479.876 4.308 50 5 JIBAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000102738384 569818917 /nfs/dbraw/zinc/81/89/17/569818917.db2.gz TVXUPODSUZCLEI-YPAWHYETSA-N -1 3 479.876 4.308 50 5 JIBAHM O=C1[C@@H]2C(=C([O-])N1c1cccc([N+](=O)[O-])c1)ON(c1ccc(Cl)cc1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000170620719 569873140 /nfs/dbraw/zinc/87/31/40/569873140.db2.gz NHZSTDKVUILCCA-PCCBWWKXSA-N -1 3 494.847 4.208 50 5 JIBAHM COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000229912969 570042154 /nfs/dbraw/zinc/04/21/54/570042154.db2.gz YBVDIFBWHOGWLW-BHDDXSALSA-N -1 3 479.876 4.308 50 5 JIBAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000239377488 570051220 /nfs/dbraw/zinc/05/12/20/570051220.db2.gz OAHWDTQRGQNEJU-YPAWHYETSA-N -1 3 479.876 4.308 50 5 JIBAHM COc1cccc(-c2nc3ccccc3c(=O)n2[N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000027527520 556288084 /nfs/dbraw/zinc/28/80/84/556288084.db2.gz ALCDLXZQEKOPDB-UHFFFAOYSA-N -1 3 450.838 4.018 50 5 JIBAHM CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102749457 569820646 /nfs/dbraw/zinc/82/06/46/569820646.db2.gz INKGUAIAJDNUEY-DNVJHFABSA-N -1 3 461.449 4.347 50 5 JIBAHM CCOc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1[N+](=O)[O-] ZINC000102761496 569822286 /nfs/dbraw/zinc/82/22/86/569822286.db2.gz WGZWDBGGJLQTEJ-XPWALMASSA-N -1 3 459.458 4.045 50 5 JIBAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000227233019 570040203 /nfs/dbraw/zinc/04/02/03/570040203.db2.gz TVXUPODSUZCLEI-BHDDXSALSA-N -1 3 479.876 4.308 50 5 JIBAHM CC(=O)[C@@H]1C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000229665592 570041018 /nfs/dbraw/zinc/04/10/18/570041018.db2.gz WVFGNIMBQFZYTP-FQJHJXCSSA-N -1 3 479.492 4.157 50 5 JIBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000229933354 570042475 /nfs/dbraw/zinc/04/24/75/570042475.db2.gz MIZCSTOGSNAMQH-PWRODBHTSA-N -1 3 467.840 4.438 50 5 JIBAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000238923878 570047856 /nfs/dbraw/zinc/04/78/56/570047856.db2.gz PXQIWNKHRHOWMU-XPWALMASSA-N -1 3 459.458 4.045 50 5 JIBAHM COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@@H]3c2c(F)cccc2Cl)c1 ZINC000245247785 570059473 /nfs/dbraw/zinc/05/94/73/570059473.db2.gz XFTLROUOYLTKNN-YPAWHYETSA-N -1 3 497.866 4.447 50 5 JIBAHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000009088558 554890244 /nfs/dbraw/zinc/89/02/44/554890244.db2.gz SKPNIUJNTSRZBK-UHFFFAOYSA-N -1 3 458.245 4.311 50 5 JIBAHM COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000018038472 556278721 /nfs/dbraw/zinc/27/87/21/556278721.db2.gz JOMCFRDCHSYCOG-VSKRKVRLSA-N -1 3 495.875 4.014 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccc(Cl)cc1)[C@@H]2c1ccc(F)cc1 ZINC000100723666 569768024 /nfs/dbraw/zinc/76/80/24/569768024.db2.gz MUBGMWLUYWCMQE-NJDAHSKKSA-N -1 3 467.840 4.438 50 5 JIBAHM O=c1c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c-2c(O)n1-c1cccc(C(F)(F)F)c1 ZINC000100861595 569772766 /nfs/dbraw/zinc/77/27/66/569772766.db2.gz ZCOPCZXUIKICGA-CTNGQTDRSA-N -1 3 480.402 4.396 50 5 JIBAHM COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000101166462 569785670 /nfs/dbraw/zinc/78/56/70/569785670.db2.gz JOMCFRDCHSYCOG-BDTNDASRSA-N -1 3 495.875 4.014 50 5 JIBAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2[N+](=O)[O-])cc1 ZINC000102760059 569821708 /nfs/dbraw/zinc/82/17/08/569821708.db2.gz XXIMKWSBZNDJIM-TZRRMPRUSA-N -1 3 473.485 4.435 50 5 JIBAHM O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)[N-]Cc2ccccc2)c1 ZINC000001196718 194067792 /nfs/dbraw/zinc/06/77/92/194067792.db2.gz WEMVGZDGAOMCSI-UHFFFAOYSA-N -1 3 490.335 4.088 50 5 JIBAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3OC)cc2)cc1 ZINC000016346863 524692150 /nfs/dbraw/zinc/69/21/50/524692150.db2.gz CWYITRKSZMWGRO-UHFFFAOYSA-N -1 3 472.479 4.057 50 5 JIBAHM O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(S(=O)(=O)[N-]CCc2ccccc2)c1 ZINC000016115664 527437005 /nfs/dbraw/zinc/43/70/05/527437005.db2.gz JAGOCUVYBSBACM-UHFFFAOYSA-N -1 3 459.911 4.022 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1Br)ON(c1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000009011943 554864450 /nfs/dbraw/zinc/86/44/50/554864450.db2.gz VUCDUKWQOFVHBX-NJDAHSKKSA-N -1 3 494.301 4.408 50 5 JIBAHM CC(=O)[C@@H]1C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N21 ZINC000009282625 555052189 /nfs/dbraw/zinc/05/21/89/555052189.db2.gz HVBIPJRYXMKNMB-GFQWBHFJSA-N -1 3 493.519 4.465 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1F)ON(c1ccccc1)[C@@H]2c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009328172 555099031 /nfs/dbraw/zinc/09/90/31/555099031.db2.gz YPBYBVVATNWJDL-NJDAHSKKSA-N -1 3 467.840 4.438 50 5 JIBAHM CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1csc2[N-]C(=O)c1ccccc1[N+](=O)[O-] ZINC000009381421 555144160 /nfs/dbraw/zinc/14/41/60/555144160.db2.gz GUDJKFFROXDQQM-UHFFFAOYSA-N -1 3 478.486 4.093 50 5 JIBAHM Cc1ccc(C([O-])=C2[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000012946450 556157755 /nfs/dbraw/zinc/15/77/55/556157755.db2.gz QROPNDQWOQPCBZ-IPJJNNNSSA-N -1 3 489.406 4.267 50 5 JIBAHM O=c1c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c-2c(O)n1-c1ccc(Br)cc1 ZINC000101076259 569781697 /nfs/dbraw/zinc/78/16/97/569781697.db2.gz FCBMYJPMGQJIJY-PZJWPPBQSA-N -1 3 491.301 4.140 50 5 JIBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)cc1C ZINC000001114414 194029112 /nfs/dbraw/zinc/02/91/12/194029112.db2.gz MLMKZEYGUYYGRB-UHFFFAOYSA-N -1 3 455.492 4.030 50 5 JIBAHM Cc1c(C(=O)N(C)C)sc([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)c1C(=O)OC(C)C ZINC000000668884 553744183 /nfs/dbraw/zinc/74/41/83/553744183.db2.gz JMFKTNNFAWQXAU-UHFFFAOYSA-N -1 3 453.904 4.137 50 5 JIBAHM COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)cc1C(=O)N1CCCCCC1 ZINC000009356178 555121287 /nfs/dbraw/zinc/12/12/87/555121287.db2.gz AGZDKBZNQYPLEX-UHFFFAOYSA-N -1 3 467.931 4.074 50 5 JIBAHM CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c1csc2[N-]C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000009381338 555143964 /nfs/dbraw/zinc/14/39/64/555143964.db2.gz UNEIFNRUEJOGQU-UHFFFAOYSA-N -1 3 498.904 4.438 50 5 JIBAHM CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c1csc2[N-]C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009381339 555144020 /nfs/dbraw/zinc/14/40/20/555144020.db2.gz DNZBTEUBCSJJTO-UHFFFAOYSA-N -1 3 498.904 4.438 50 5 JIBAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000018141734 556293279 /nfs/dbraw/zinc/29/32/79/556293279.db2.gz TVXUPODSUZCLEI-VSKRKVRLSA-N -1 3 479.876 4.308 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccc(Cl)cc1)[C@@H]2c1ccc(F)cc1 ZINC000100625340 569765691 /nfs/dbraw/zinc/76/56/91/569765691.db2.gz MUBGMWLUYWCMQE-NJYVYQBISA-N -1 3 467.840 4.438 50 5 JIBAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100723541 569767950 /nfs/dbraw/zinc/76/79/50/569767950.db2.gz PXQIWNKHRHOWMU-YTFSRNRJSA-N -1 3 459.458 4.045 50 5 JIBAHM CCOc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1[N+](=O)[O-] ZINC000102761492 569822332 /nfs/dbraw/zinc/82/23/32/569822332.db2.gz WGZWDBGGJLQTEJ-RJGXRXQPSA-N -1 3 459.458 4.045 50 5 JIBAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2[N+](=O)[O-])cc1 ZINC000245247952 570059580 /nfs/dbraw/zinc/05/95/80/570059580.db2.gz ZNSABAHOLSKQRR-DNVJHFABSA-N -1 3 459.458 4.045 50 5 JIBAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2[N+](=O)[O-])cc1 ZINC000245329165 570066189 /nfs/dbraw/zinc/06/61/89/570066189.db2.gz XXIMKWSBZNDJIM-WXFUMESZSA-N -1 3 473.485 4.435 50 5 JIBAHM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)cc1 ZINC000001145012 194046934 /nfs/dbraw/zinc/04/69/34/194046934.db2.gz STGKLZKMOJOOKZ-UHFFFAOYSA-N -1 3 455.492 4.355 50 5 JIBAHM CC(=O)[C@@H]1C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N21 ZINC000009357824 555122463 /nfs/dbraw/zinc/12/24/63/555122463.db2.gz HVBIPJRYXMKNMB-GSTLAZBSSA-N -1 3 493.519 4.465 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1cccc(Br)c1 ZINC000013714144 555591693 /nfs/dbraw/zinc/59/16/93/555591693.db2.gz FUSSFLYMQUTXSK-NJDAHSKKSA-N -1 3 494.301 4.408 50 5 JIBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccc(Cl)cc1)[C@@H]2c1ccc(F)cc1 ZINC000018154767 556295257 /nfs/dbraw/zinc/29/52/57/556295257.db2.gz MUBGMWLUYWCMQE-HBMCJLEFSA-N -1 3 467.840 4.438 50 5 JIBAHM Cc1cc(C)c2c(n1)sc(C(=O)N1CCOCC1)c2[N-]C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000032836872 556507184 /nfs/dbraw/zinc/50/71/84/556507184.db2.gz CURQMHSZHZBZJQ-UHFFFAOYSA-N -1 3 474.926 4.199 50 5 JIBAHM O=[N+]([O-])c1ccc(-n2c([O-])c3c(-c4ccc(Br)cc4)nn(-c4ccccc4)c3c2O)cc1 ZINC000101070631 569781230 /nfs/dbraw/zinc/78/12/30/569781230.db2.gz GCJGOOWWYFJDCR-TZIWHRDSSA-N -1 3 491.301 4.140 50 5 JIBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000102732477 569818329 /nfs/dbraw/zinc/81/83/29/569818329.db2.gz HVWIMHKWGKNUJZ-PCCBWWKXSA-N -1 3 494.301 4.408 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1cccc([N+](=O)[O-])c1)[C@H]2c1ccccc1Cl ZINC000102738090 569818937 /nfs/dbraw/zinc/81/89/37/569818937.db2.gz XUFBQHDQWQSUOO-QHAWAJNXSA-N -1 3 467.840 4.438 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1cccc([N+](=O)[O-])c1)[C@@H]2c1ccccc1 ZINC000245312577 570063941 /nfs/dbraw/zinc/06/39/41/570063941.db2.gz WBNRSNDIXOEGFN-NJDAHSKKSA-N -1 3 494.301 4.408 50 5 JIBAHM Cc1onc(-c2ccccc2)c1C(=O)[N-]c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000009284627 555058136 /nfs/dbraw/zinc/05/81/36/555058136.db2.gz UAERANGHOFKARL-UHFFFAOYSA-N -1 3 470.488 4.100 50 5 JIBAHM CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c1csc2[N-]C(=O)c1ccccc1[N+](=O)[O-] ZINC000009381587 555145003 /nfs/dbraw/zinc/14/50/03/555145003.db2.gz CAURKLHQNJDCLL-UHFFFAOYSA-N -1 3 498.904 4.438 50 5 JIBAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccccc2)cc1 ZINC000245246782 570059129 /nfs/dbraw/zinc/05/91/29/570059129.db2.gz NMSXMQASPHSVCT-WXFUMESZSA-N -1 3 473.485 4.435 50 5 JIBAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000245324820 570064040 /nfs/dbraw/zinc/06/40/40/570064040.db2.gz ABHSKXFQMILWRZ-WXFUMESZSA-N -1 3 473.485 4.435 50 5 JIBAHM CC(=O)[C@@H]1C(=C([O-])c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000253386458 570095235 /nfs/dbraw/zinc/09/52/35/570095235.db2.gz WVFGNIMBQFZYTP-NXNJFABFSA-N -1 3 479.492 4.157 50 5 JIBAHM Cc1ccc(C([O-])=C2[C@H](c3ccc(-c4cccc([N+](=O)[O-])c4)o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000001155462 194052413 /nfs/dbraw/zinc/05/24/13/194052413.db2.gz BASVDVVYFYMFMN-CNNODRBYSA-N -1 3 489.406 4.267 50 5 JIBAHM Cc1cc(C)c([N-]C(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)c([N+](=O)[O-])c1 ZINC000012650020 195075489 /nfs/dbraw/zinc/07/54/89/195075489.db2.gz 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494.301 4.408 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000018101928 556288076 /nfs/dbraw/zinc/28/80/76/556288076.db2.gz MIZCSTOGSNAMQH-QHAWAJNXSA-N -1 3 467.840 4.438 50 5 JIBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)c([N+](=O)[O-])c1)ON(c1ccccc1)[C@H]2c1ccc(O)cc1 ZINC000102706701 569816623 /nfs/dbraw/zinc/81/66/23/569816623.db2.gz VWJBSAVAENSQEW-PCCBWWKXSA-N -1 3 465.849 4.005 50 5 JIBAHM Cc1noc([C@H]2CCCN(c3ccc(S(=O)(=O)[N-]c4ccc(C)cc4C)cc3[N+](=O)[O-])C2)n1 ZINC000040156372 569821156 /nfs/dbraw/zinc/82/11/56/569821156.db2.gz HYTXYCYIWZQGGF-KRWDZBQOSA-N -1 3 471.539 4.088 50 5 JIBAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccccc2)cc1 ZINC000229929627 570042340 /nfs/dbraw/zinc/04/23/40/570042340.db2.gz NMSXMQASPHSVCT-RBZQAINGSA-N -1 3 473.485 4.435 50 5 JIBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1cccc([N+](=O)[O-])c1)[C@@H]2c1ccccc1 ZINC000245312579 570063905 /nfs/dbraw/zinc/06/39/05/570063905.db2.gz 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/nfs/dbraw/zinc/49/81/61/555498161.db2.gz YHLCVUANJFXJPX-NJDAHSKKSA-N -1 3 494.301 4.408 50 5 JIBAHM Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2cc(=O)c3c([O-])c4ccccc4oc-3c2)cc1 ZINC000013576901 555516157 /nfs/dbraw/zinc/51/61/57/555516157.db2.gz YAWMXZBBBBOPBT-UHFFFAOYSA-N -1 3 495.553 4.405 50 5 JIBAHM CCc1cccc([N-]c2c(C(=O)N3CC(=O)Nc4ccccc43)cc([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000027548653 556295396 /nfs/dbraw/zinc/29/53/96/556295396.db2.gz OPEPXAWENDGSOG-UHFFFAOYSA-N -1 3 461.434 4.408 50 5 JIBAHM CC[C@@H](C)NC(=O)c1nn(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C(C)(C)C)c1C ZINC000096203609 569737740 /nfs/dbraw/zinc/73/77/40/569737740.db2.gz IKWLSBJOIDCXKR-CQSZACIVSA-N -1 3 495.602 4.078 50 5 JIBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1cccc([N+](=O)[O-])c1)[C@H]2c1ccccc1Cl ZINC000102738085 569818910 /nfs/dbraw/zinc/81/89/10/569818910.db2.gz XUFBQHDQWQSUOO-PCCBWWKXSA-N -1 3 467.840 4.438 50 5 JIBAHM COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2c(F)cccc2Cl)c1 ZINC000102767760 569823310 /nfs/dbraw/zinc/82/33/10/569823310.db2.gz XFTLROUOYLTKNN-BHIFYINESA-N -1 3 497.866 4.447 50 5 JIBAHM O=C(Nc1ccc(N2CCCC2)c(S(=O)(=O)[N-]c2ccccc2Cl)c1)c1ccc([N+](=O)[O-])o1 ZINC000009090685 554891695 /nfs/dbraw/zinc/89/16/95/554891695.db2.gz GVTXWEMSBIUHGI-UHFFFAOYSA-N -1 3 490.925 4.495 50 5 JIBAHM O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000009562703 555364319 /nfs/dbraw/zinc/36/43/19/555364319.db2.gz YGLSTAITAOGCBT-UHFFFAOYSA-N -1 3 461.496 4.266 50 5 JIBAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100723545 569768019 /nfs/dbraw/zinc/76/80/19/569768019.db2.gz PXQIWNKHRHOWMU-DNVJHFABSA-N -1 3 459.458 4.045 50 5 JIBAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2[N+](=O)[O-])cc1 ZINC000102758723 569821457 /nfs/dbraw/zinc/82/14/57/569821457.db2.gz ZNSABAHOLSKQRR-RJGXRXQPSA-N -1 3 459.458 4.045 50 5 JIBAHM COc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1sc2ncn(Cc3cccc(F)c3)c(=O)c2c1C ZINC000002921733 194169752 /nfs/dbraw/zinc/16/97/52/194169752.db2.gz UGWREKUAPZJJRX-UHFFFAOYSA-N -1 3 468.466 4.123 50 5 JIBAHM O=C(CSc1n[n-]c(COc2ccc(Cl)cc2)n1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000009714454 555443557 /nfs/dbraw/zinc/44/35/57/555443557.db2.gz MPDYJSKZAOHCJE-UHFFFAOYSA-N -1 3 454.295 4.330 50 5 JIBAHM CSc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018091218 556286251 /nfs/dbraw/zinc/28/62/51/556286251.db2.gz LJXSTPREHRDJNC-BDTNDASRSA-N -1 3 461.499 4.368 50 5 JIBAHM O=c1c2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3)c-2c(O)n1-c1ccc(Br)cc1 ZINC000100949341 569777596 /nfs/dbraw/zinc/77/75/96/569777596.db2.gz ZWNVFYNPUBFYSU-FPOVZHCZSA-N -1 3 491.301 4.140 50 5 JIBAHM O=c1c2c(-c3ccc(Br)cc3)[n-]n(-c3ccccc3)c-2c(O)n1-c1ccc([N+](=O)[O-])cc1 ZINC000101070635 569781262 /nfs/dbraw/zinc/78/12/62/569781262.db2.gz GCJGOOWWYFJDCR-FPOVZHCZSA-N -1 3 491.301 4.140 50 5 JIBAHM O=[N+]([O-])c1ccc(-n2c([O-])c3c(-c4ccc(Br)cc4)nn(-c4ccccc4)c3c2O)cc1 ZINC000101070635 569781264 /nfs/dbraw/zinc/78/12/64/569781264.db2.gz GCJGOOWWYFJDCR-FPOVZHCZSA-N -1 3 491.301 4.140 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1cccc([N+](=O)[O-])c1)ON(c1ccc(Cl)cc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000229968569 570042795 /nfs/dbraw/zinc/04/27/95/570042795.db2.gz NHZSTDKVUILCCA-NJDAHSKKSA-N -1 3 494.847 4.208 50 5 JIBAHM O=C(OCc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1[O-] ZINC000003320572 194280972 /nfs/dbraw/zinc/28/09/72/194280972.db2.gz MVUSZZCTAVDYBB-UHFFFAOYSA-N -1 3 462.867 4.112 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccc(Cl)cc1)[C@H]2c1cccs1 ZINC000102862280 130334600 /nfs/dbraw/zinc/33/46/00/130334600.db2.gz YTBKTEVAVYLOSN-CEXWTWQISA-N -1 3 455.879 4.361 50 5 JIBAHM COc1ccc([C@@H]2N(c3ccccc3)OC3=C([O-])N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]32C)cc1 ZINC000009334838 555102196 /nfs/dbraw/zinc/10/21/96/555102196.db2.gz IFZCGEDPQUXAFJ-FBLLAGFSSA-N -1 3 459.458 4.045 50 5 JIBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NCCc3cn4ccccc4n3)c([N+](=O)[O-])c2)c(C)c1 ZINC000008724679 569599846 /nfs/dbraw/zinc/59/98/46/569599846.db2.gz ADFNBYVLDCLUDR-UHFFFAOYSA-N -1 3 465.535 4.315 50 5 JIBAHM Cc1ccc(C([O-])=C2[C@@H](c3ccc(-c4cccc([N+](=O)[O-])c4)o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000035347527 569681408 /nfs/dbraw/zinc/68/14/08/569681408.db2.gz BASVDVVYFYMFMN-NNMXDRDESA-N -1 3 489.406 4.267 50 5 JIBAHM O=c1c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c-2c(O)n1-c1cccc(C(F)(F)F)c1 ZINC000103612482 569836668 /nfs/dbraw/zinc/83/66/68/569836668.db2.gz ZCOPCZXUIKICGA-FPOVZHCZSA-N -1 3 480.402 4.396 50 5 JIBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccc(Cl)cc1)[C@@H]2c1cccs1 ZINC000229968872 570042827 /nfs/dbraw/zinc/04/28/27/570042827.db2.gz YTBKTEVAVYLOSN-IPMKNSEASA-N -1 3 455.879 4.361 50 5 JIBAHM CCN(CC)C(=O)c1sc([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C(=O)OC)c1C ZINC000000672742 553746132 /nfs/dbraw/zinc/74/61/32/553746132.db2.gz MXVFSJJHUAROBD-UHFFFAOYSA-N -1 3 453.904 4.139 50 5 JIBAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cccc(C)c3[N+](=O)[O-])ccc2C)cc1 ZINC000008723629 569599282 /nfs/dbraw/zinc/59/92/82/569599282.db2.gz OKOZREFFTRGWJL-UHFFFAOYSA-N -1 3 455.492 4.273 50 5 JIBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000062640739 569614013 /nfs/dbraw/zinc/61/40/13/569614013.db2.gz CLKFHXCXTLLQGU-UHFFFAOYSA-N -1 3 480.590 4.335 50 5 JIBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccc(Cl)cc1)[C@H]2c1ccc(F)cc1 ZINC000100625351 569765695 /nfs/dbraw/zinc/76/56/95/569765695.db2.gz MUBGMWLUYWCMQE-ACRUOGEOSA-N -1 3 467.840 4.438 50 5 JIBAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000101094956 569782335 /nfs/dbraw/zinc/78/23/35/569782335.db2.gz TVXUPODSUZCLEI-BDTNDASRSA-N -1 3 479.876 4.308 50 5 JIBAHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1cccc([N+](=O)[O-])c1)[C@@H]2c1ccccc1Cl ZINC000245247814 570059449 /nfs/dbraw/zinc/05/94/49/570059449.db2.gz XUFBQHDQWQSUOO-NJDAHSKKSA-N -1 3 467.840 4.438 50 5 JIBAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000245310709 570063219 /nfs/dbraw/zinc/06/32/19/570063219.db2.gz KCPCMULNQZKOGI-WXFUMESZSA-N -1 3 473.485 4.435 50 5 JIBAHM COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2cccc([N+](=O)[O-])c2)c1 ZINC000248122552 570074698 /nfs/dbraw/zinc/07/46/98/570074698.db2.gz GBYKXNJAMLIMQC-YPAWHYETSA-N -1 3 479.876 4.308 50 5 JIBAHM COC(=O)c1c(-c2ccc(OC)cc2)csc1[N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002102521 554043244 /nfs/dbraw/zinc/04/32/44/554043244.db2.gz LPHZEGYIWQSRPL-UHFFFAOYSA-N -1 3 457.420 4.279 50 5 JIBAHM O=C(CSc1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])s1)Nc1ccc(OC(F)(F)F)cc1 ZINC000009599927 555421103 /nfs/dbraw/zinc/42/11/03/555421103.db2.gz XHNZAOXMNIFAEI-UHFFFAOYSA-N -1 3 499.452 4.328 50 5 JIBAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc1 ZINC000015424136 555908397 /nfs/dbraw/zinc/90/83/97/555908397.db2.gz WQFYPMYHPZGNTF-UHFFFAOYSA-N -1 3 461.883 4.310 50 5 JIBAHM COc1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000012537739 556010899 /nfs/dbraw/zinc/01/08/99/556010899.db2.gz GSFBRLJGXBCFES-UHFFFAOYSA-N -1 3 491.909 4.075 50 5 JIBAHM Cc1nc(Nc2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(N2CCCCC2)n1 ZINC000015838405 556021963 /nfs/dbraw/zinc/02/19/63/556021963.db2.gz IQVIXDNUSZLUPD-UHFFFAOYSA-N -1 3 468.539 4.228 50 5 JIBAHM CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000018099679 556287338 /nfs/dbraw/zinc/28/73/38/556287338.db2.gz INKGUAIAJDNUEY-ZLNRFVROSA-N -1 3 461.449 4.347 50 5 JIBAHM COc1ccc(-c2nc3ccccc3c(=O)n2[N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000027527662 556289370 /nfs/dbraw/zinc/28/93/70/556289370.db2.gz WRCPWHQTKGZJLC-UHFFFAOYSA-N -1 3 450.838 4.018 50 5 JIBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC3CCN(C(=O)c4ccco4)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000008705900 569594359 /nfs/dbraw/zinc/59/43/59/569594359.db2.gz RIXRGFWFJRWCDN-UHFFFAOYSA-N -1 3 498.561 4.322 50 5 JIBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N[C@H](CO)Cc3ccccc3)c([N+](=O)[O-])c2)c(C)c1 ZINC000078495460 569706299 /nfs/dbraw/zinc/70/62/99/569706299.db2.gz XTGUWYDVABHDAX-IBGZPJMESA-N -1 3 455.536 4.028 50 5 JIBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1cccc([N+](=O)[O-])c1)[C@H]2c1ccccc1 ZINC000102757992 569821487 /nfs/dbraw/zinc/82/14/87/569821487.db2.gz WBNRSNDIXOEGFN-PCCBWWKXSA-N -1 3 494.301 4.408 50 5 JIBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1cccc(Br)c1 ZINC000137612094 569865034 /nfs/dbraw/zinc/86/50/34/569865034.db2.gz FUSSFLYMQUTXSK-PCCBWWKXSA-N -1 3 494.301 4.408 50 5 JIBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1cc([N+](=O)[O-])ccc1Cl ZINC000137913468 569865479 /nfs/dbraw/zinc/86/54/79/569865479.db2.gz BZSCIBJFJDDIMP-PCCBWWKXSA-N -1 3 494.847 4.208 50 5 JIBAHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@H]2c1ccc(Br)cc1 ZINC000138771278 569866379 /nfs/dbraw/zinc/86/63/79/569866379.db2.gz YHLCVUANJFXJPX-PCCBWWKXSA-N -1 3 494.301 4.408 50 5 JIBAHM COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000229903846 570042148 /nfs/dbraw/zinc/04/21/48/570042148.db2.gz WFWHOMVDKSSNJY-BHDDXSALSA-N -1 3 479.876 4.308 50 5 JIBAHM COc1ccc([C@@H]2N(c3ccccc3)OC3=C([O-])N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@]32C)cc1 ZINC000239310215 570050654 /nfs/dbraw/zinc/05/06/54/570050654.db2.gz IFZCGEDPQUXAFJ-WRALFONMSA-N -1 3 459.458 4.045 50 5 JIBAHM CCOc1ccc(C(=O)NC(=S)Nc2cc(C)c([O-])c(-c3nc4ncccc4o3)c2)cc1[N+](=O)[O-] ZINC000016692998 520903308 /nfs/dbraw/zinc/90/33/08/520903308.db2.gz ZUWTZOZGGKENKI-UHFFFAOYSA-N -1 3 493.501 4.338 50 5 JIBAHM COc1ccc([C@H](C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c2c[nH]c3ccccc32)cc1 ZINC000022456768 525362063 /nfs/dbraw/zinc/36/20/63/525362063.db2.gz LFNHSCMKUDBMQY-IBGZPJMESA-N -1 3 451.504 4.195 50 5 JIBAHM Cc1ccc(C([O-])=C2[C@@H](c3ccc(-c4cccc([N+](=O)[O-])c4)o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000016183696 526239718 /nfs/dbraw/zinc/23/97/18/526239718.db2.gz BASVDVVYFYMFMN-JQVVWYNYSA-N -1 3 489.406 4.267 50 5 JIBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc([N+](=O)[O-])cc3)cc2)cc1C ZINC000009191903 554964509 /nfs/dbraw/zinc/96/45/09/554964509.db2.gz AMPLYLPRFGQHOC-QGZVFWFLSA-N -1 3 469.519 4.418 50 5 JIBAHM O=C1S/C(=C/c2ccc([O-])c(I)c2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 ZINC000013546559 555489948 /nfs/dbraw/zinc/48/99/48/555489948.db2.gz NDICSDAEZYKHKR-OVCLIPMQSA-N -1 3 482.255 4.142 50 5 JIBAHM CCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2[N+](=O)[O-])cc1 ZINC000102758726 569821535 /nfs/dbraw/zinc/82/15/35/569821535.db2.gz ZNSABAHOLSKQRR-XPWALMASSA-N -1 3 459.458 4.045 50 5 JIBAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2[N+](=O)[O-])cc1 ZINC000102760057 569821755 /nfs/dbraw/zinc/82/17/55/569821755.db2.gz XXIMKWSBZNDJIM-KMDXXIMOSA-N -1 3 473.485 4.435 50 5 JIBAHM COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000102762961 569822511 /nfs/dbraw/zinc/82/25/11/569822511.db2.gz YBVDIFBWHOGWLW-BHIFYINESA-N -1 3 479.876 4.308 50 5 JIBAHM COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000245247837 570059487 /nfs/dbraw/zinc/05/94/87/570059487.db2.gz YBVDIFBWHOGWLW-YPAWHYETSA-N -1 3 479.876 4.308 50 5 JIBAHM