smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)nn1 ZINC000003096988 552287246 /nfs/dbraw/zinc/28/72/46/552287246.db2.gz CRFGFNCQUOKTOJ-UUILKARUSA-N -1 0 514.545 2.721 40 5 KFBBRM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003096990 552287399 /nfs/dbraw/zinc/28/73/99/552287399.db2.gz QHNAIRCPGGCOBU-NYYWCZLTSA-N -1 0 514.545 2.721 40 5 KFBBRM O=C([O-])C1=CCS[C@@H]2[C@H](NC(=O)[C@H](/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3cccs3)C(=O)N12 ZINC000004213987 552449817 /nfs/dbraw/zinc/44/98/17/552449817.db2.gz LLRLNYXQHGJJLB-NBEZNCCXSA-N -1 0 516.513 2.730 40 5 KFBBRM CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)[C@@H]2C1 ZINC000009234627 553224940 /nfs/dbraw/zinc/22/49/40/553224940.db2.gz HCHDLSARMLLYRF-KCMSVQPVSA-N -1 0 522.514 2.577 40 5 KFBBRM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 ZINC000014274386 553507389 /nfs/dbraw/zinc/50/73/89/553507389.db2.gz KURCKVRHURJWLO-UHFFFAOYSA-N -1 0 505.578 2.537 40 5 KFBBRM Cc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014276410 553509250 /nfs/dbraw/zinc/50/92/50/553509250.db2.gz RWVODASUWHMOLF-UHFFFAOYSA-N -1 0 513.605 2.882 40 5 KFBBRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)COc1ccc([N+](=O)[O-])cc1 ZINC000016429255 553563328 /nfs/dbraw/zinc/56/33/28/553563328.db2.gz FODSSHPLCQWWLG-UHFFFAOYSA-N -1 0 501.258 2.790 40 5 KFBBRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)COc1ccccc1[N+](=O)[O-] ZINC000016450528 553565390 /nfs/dbraw/zinc/56/53/90/553565390.db2.gz VEYCCEZPZREGKW-UHFFFAOYSA-N -1 0 501.258 2.790 40 5 KFBBRM Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)S(C)(=O)=O ZINC000020456486 553653511 /nfs/dbraw/zinc/65/35/11/553653511.db2.gz SOVPIIQMDKTSKO-UHFFFAOYSA-N -1 0 519.561 2.504 40 5 KFBBRM Cc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022838045 553757608 /nfs/dbraw/zinc/75/76/08/553757608.db2.gz JSDXDYMBGKGFSJ-UHFFFAOYSA-N -1 0 513.605 2.882 40 5 KFBBRM Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)S(C)(=O)=O ZINC000044904561 554309757 /nfs/dbraw/zinc/30/97/57/554309757.db2.gz VRAFXRCELNLWDX-UHFFFAOYSA-N -1 0 519.561 2.504 40 5 KFBBRM COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2N(CCO)S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000059663345 554421588 /nfs/dbraw/zinc/42/15/88/554421588.db2.gz NQPPUYOCEWAJQG-UHFFFAOYSA-N -1 0 537.572 2.600 40 5 KFBBRM O=C([O-])CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000071788468 553639270 /nfs/dbraw/zinc/63/92/70/553639270.db2.gz ZAXQJAQQADKISV-KCHLEUMXSA-N -1 0 629.670 2.844 40 5 KFBBRM O=C([O-])C1=CCS[C@@H]2[C@H](NC(=O)[C@@H](/C=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3cccs3)C(=O)N12 ZINC000072266941 553646866 /nfs/dbraw/zinc/64/68/66/553646866.db2.gz LLRLNYXQHGJJLB-RHWUPRLVSA-N -1 0 516.513 2.730 40 5 KFBBRM O=C([O-])C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@H]2[C@@H](NC(=O)Cc3cccs3)C(=O)N12 ZINC000095636346 1059786214 /nfs/dbraw/zinc/78/62/14/1059786214.db2.gz LHNIIDJCEODSHA-LADOFLMKSA-N -1 0 516.513 2.559 40 5 in-vitro KFBBRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100008719 554180324 /nfs/dbraw/zinc/18/03/24/554180324.db2.gz YQOPIHKCBOFJDJ-UHFFFAOYSA-N -1 0 516.229 2.933 40 5 KFBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000101601999 554804362 /nfs/dbraw/zinc/80/43/62/554804362.db2.gz HIXVBRFUDSGWCL-UIHGZKEASA-N -1 0 575.983 2.788 40 5 KFBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000101602005 554804332 /nfs/dbraw/zinc/80/43/32/554804332.db2.gz HIXVBRFUDSGWCL-DMGNWNAPSA-N -1 0 575.983 2.788 40 5 KFBBRM CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NOC2=C([O-])N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000103912466 571369469 /nfs/dbraw/zinc/36/94/69/571369469.db2.gz OIQIFDLYVCUMEC-AUSIDOKSSA-N -1 0 531.481 2.701 40 5 KFBBRM CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NOC2=C([O-])N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000103912471 571369403 /nfs/dbraw/zinc/36/94/03/571369403.db2.gz OIQIFDLYVCUMEC-XXBNENTESA-N -1 0 531.481 2.701 40 5 KFBBRM CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NOC2=C([O-])N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000103912475 571369486 /nfs/dbraw/zinc/36/94/86/571369486.db2.gz OIQIFDLYVCUMEC-WMZHIEFXSA-N -1 0 531.481 2.701 40 5 KFBBRM CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NOC2=C([O-])N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000103912479 571369419 /nfs/dbraw/zinc/36/94/19/571369419.db2.gz OIQIFDLYVCUMEC-CVDCTZTESA-N -1 0 531.481 2.701 40 5 KFBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000105501002 571406626 /nfs/dbraw/zinc/40/66/26/571406626.db2.gz GBLBBXPOSOEGLN-RTXJXEIKSA-N -1 0 588.392 2.903 40 5 KFBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000105501007 571406578 /nfs/dbraw/zinc/40/65/78/571406578.db2.gz GBLBBXPOSOEGLN-FFMVHGEESA-N -1 0 588.392 2.903 40 5 KFBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000105501020 571406655 /nfs/dbraw/zinc/40/66/55/571406655.db2.gz UNQBWZNSLQZNDO-RTXJXEIKSA-N -1 0 588.392 2.903 40 5 KFBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000105501024 571406635 /nfs/dbraw/zinc/40/66/35/571406635.db2.gz UNQBWZNSLQZNDO-FFMVHGEESA-N -1 0 588.392 2.903 40 5 KFBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000108287170 571423098 /nfs/dbraw/zinc/42/30/98/571423098.db2.gz DLTQKQNPSWGBRI-IDQDRXHYSA-N -1 0 554.537 2.637 40 5 KFBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000108287177 571423061 /nfs/dbraw/zinc/42/30/61/571423061.db2.gz DLTQKQNPSWGBRI-KEBMYNNESA-N -1 0 554.537 2.637 40 5 KFBBRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3OC)S(C)(=O)=O)cc2)c(OC)c1 ZINC000109023322 571428092 /nfs/dbraw/zinc/42/80/92/571428092.db2.gz CWLSIUGVVZJABA-UHFFFAOYSA-N -1 0 594.624 2.826 40 5 KFBBRM Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)S(C)(=O)=O ZINC000113622336 571441128 /nfs/dbraw/zinc/44/11/28/571441128.db2.gz BDHGOZLOBQPOHC-UHFFFAOYSA-N -1 0 525.590 2.565 40 5 KFBBRM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Br)c(Cl)c1 ZINC000138792071 571452129 /nfs/dbraw/zinc/45/21/29/571452129.db2.gz IMCRIZQDVXTYBW-LLVKDONJSA-N -1 0 539.726 2.686 40 5 KFBBRM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Br)c(Cl)c1 ZINC000138792200 571452069 /nfs/dbraw/zinc/45/20/69/571452069.db2.gz IMCRIZQDVXTYBW-NSHDSACASA-N -1 0 539.726 2.686 40 5 KFBBRM CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000138904172 571452409 /nfs/dbraw/zinc/45/24/09/571452409.db2.gz CBIJTTHOPRBYAB-CQSZACIVSA-N -1 0 533.335 2.595 40 5 KFBBRM CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000138904288 571452423 /nfs/dbraw/zinc/45/24/23/571452423.db2.gz CBIJTTHOPRBYAB-AWEZNQCLSA-N -1 0 533.335 2.595 40 5 KFBBRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)n1 ZINC000139709003 571453624 /nfs/dbraw/zinc/45/36/24/571453624.db2.gz VBDGHORVHYCVLN-UHFFFAOYSA-N -1 0 548.603 2.516 40 5 KFBBRM CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc([O-])c([N+](=O)[O-])c3)n2C)cc1 ZINC000143125653 571456230 /nfs/dbraw/zinc/45/62/30/571456230.db2.gz NVSMQSIHBXFEJR-AWEZNQCLSA-N -1 0 514.564 2.806 40 5 KFBBRM CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc([O-])c([N+](=O)[O-])c3)n2C)cc1 ZINC000143125882 571456163 /nfs/dbraw/zinc/45/61/63/571456163.db2.gz NVSMQSIHBXFEJR-CQSZACIVSA-N -1 0 514.564 2.806 40 5 KFBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000163765085 571543014 /nfs/dbraw/zinc/54/30/14/571543014.db2.gz OKQNKYSDYVSINH-RTXJXEIKSA-N -1 0 635.392 2.745 40 5 KFBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000163765216 571543016 /nfs/dbraw/zinc/54/30/16/571543016.db2.gz OKQNKYSDYVSINH-FFMVHGEESA-N -1 0 635.392 2.745 40 5 KFBBRM Cc1nn([C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](COC(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[n-]c1=O ZINC000195767668 1059455186 /nfs/dbraw/zinc/45/51/86/1059455186.db2.gz MIFXJGYIGLJNNL-CQJMVLFOSA-N -1 0 720.560 2.560 40 5 KFBBRM Cc1nn([C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](COC(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[n-]c1=O ZINC000256695250 572305769 /nfs/dbraw/zinc/30/57/69/572305769.db2.gz MIFXJGYIGLJNNL-ASDGIDEWSA-N -1 0 720.560 2.973 40 5 KFBBRM Cc1nn([C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[n-]c1=O ZINC000256695262 572305798 /nfs/dbraw/zinc/30/57/98/572305798.db2.gz MIFXJGYIGLJNNL-QYOOZWMWSA-N -1 0 720.560 2.973 40 5 KFBBRM Cc1nn([C@@H]2C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)O2)c(=O)[n-]c1=O ZINC000256695269 572305741 /nfs/dbraw/zinc/30/57/41/572305741.db2.gz MIFXJGYIGLJNNL-ROXDYWFKSA-N -1 0 720.560 2.973 40 5 KFBBRM O=C([O-])C1=CCS[C@@H]2[C@H](NC(=O)[C@H](/C=C\c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3cccs3)C(=O)N12 ZINC000299888484 572141663 /nfs/dbraw/zinc/14/16/63/572141663.db2.gz LLRLNYXQHGJJLB-JVHSWEFMSA-N -1 0 516.513 2.730 40 5 KFBBRM O=C([O-])C1=CCS[C@@H]2[C@H](NC(=O)[C@@H](/C=C\c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3cccs3)C(=O)N12 ZINC000299888485 572141668 /nfs/dbraw/zinc/14/16/68/572141668.db2.gz LLRLNYXQHGJJLB-OWBXUSSFSA-N -1 0 516.513 2.730 40 5 KFBBRM Cn1c2cc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)cc2n(C)c1=O ZINC000408529856 572169837 /nfs/dbraw/zinc/16/98/37/572169837.db2.gz IDHFHLYYXFVFNA-UHFFFAOYSA-N -1 0 522.587 2.913 40 5 KFBBRM O=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(I)c2[O-])C1=O)N1CCCC1 ZINC000408552330 572238263 /nfs/dbraw/zinc/23/82/63/572238263.db2.gz RQOMBBQZXAULLO-WUXMJOGZSA-N -1 0 503.274 2.564 40 5 KFBBRM O=C([O-])CN1C(=O)N/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C1=O ZINC000408587930 572266727 /nfs/dbraw/zinc/26/67/27/572266727.db2.gz APVGJIHAAPDHHU-OVCLIPMQSA-N -1 0 523.239 2.756 40 5 KFBBRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408591210 572268130 /nfs/dbraw/zinc/26/81/30/572268130.db2.gz JBNYKLFLCJEETF-VIZOYTHASA-N -1 0 506.265 2.922 40 5 KFBBRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408592232 572268603 /nfs/dbraw/zinc/26/86/03/572268603.db2.gz LWKFXKYHSUKKGZ-VIZOYTHASA-N -1 0 553.265 2.764 40 5 KFBBRM O=C([O-])CN1C(=O)N/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O ZINC000408593096 572268897 /nfs/dbraw/zinc/26/88/97/572268897.db2.gz OZWRAGKUHKUKHF-OVCLIPMQSA-N -1 0 523.239 2.756 40 5 KFBBRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408593691 572269289 /nfs/dbraw/zinc/26/92/89/572269289.db2.gz QXZGUPCIJGCQLM-VIZOYTHASA-N -1 0 506.265 2.922 40 5 KFBBRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1 ZINC000408594540 572269702 /nfs/dbraw/zinc/26/97/02/572269702.db2.gz TZEXRKWDXZGOKH-GIDUJCDVSA-N -1 0 506.265 2.922 40 5 KFBBRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408595635 572270552 /nfs/dbraw/zinc/27/05/52/572270552.db2.gz XNOCWIAAMFLZNU-GIDUJCDVSA-N -1 0 506.265 2.922 40 5 KFBBRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408596431 572270987 /nfs/dbraw/zinc/27/09/87/572270987.db2.gz ZBGQRTSVDOVZHC-VIZOYTHASA-N -1 0 553.265 2.764 40 5 KFBBRM COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N([N-]C(=O)c4ccccc4[N+](=O)[O-])C3)cc2)c1 ZINC000408637023 572293952 /nfs/dbraw/zinc/29/39/52/572293952.db2.gz FMRUPFPGEBQBNO-IBGZPJMESA-N -1 0 561.503 2.742 40 5 KFBBRM COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N([N-]C(=O)c4ccccc4[N+](=O)[O-])C3)cc2)c1 ZINC000408637024 572293964 /nfs/dbraw/zinc/29/39/64/572293964.db2.gz FMRUPFPGEBQBNO-LJQANCHMSA-N -1 0 561.503 2.742 40 5 KFBBRM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2cccs2)cc1 ZINC000408638275 572294933 /nfs/dbraw/zinc/29/49/33/572294933.db2.gz QOVINYOUWLUIQO-INIZCTEOSA-N -1 0 537.506 2.795 40 5 KFBBRM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2cccs2)cc1 ZINC000408638276 572294944 /nfs/dbraw/zinc/29/49/44/572294944.db2.gz QOVINYOUWLUIQO-MRXNPFEDSA-N -1 0 537.506 2.795 40 5 KFBBRM 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1059725932 /nfs/dbraw/zinc/72/59/32/1059725932.db2.gz JYJWJBNBAXATHL-PLNGDYQASA-N -1 0 517.232 2.522 40 5 KFBBRM CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(I)c1OCC(=O)OC ZINC000409317989 1059725818 /nfs/dbraw/zinc/72/58/18/1059725818.db2.gz TYZMWUOGWCCKAF-PLNGDYQASA-N -1 0 517.232 2.522 40 5 KFBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000409322860 1059725886 /nfs/dbraw/zinc/72/58/86/1059725886.db2.gz LTYUFCKMEXSAGK-QPJJXVBHSA-N -1 0 504.433 2.959 40 5 KFBBRM CCOC(=O)COc1c(I)cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OC ZINC000409335406 1059725774 /nfs/dbraw/zinc/72/57/74/1059725774.db2.gz ZQWLKURAIRKCOK-PLNGDYQASA-N -1 0 517.232 2.522 40 5 KFBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 ZINC000409337413 1059727742 /nfs/dbraw/zinc/72/77/42/1059727742.db2.gz TZBFPVZWLWOUOU-VLOXRPPESA-N -1 0 509.540 2.811 40 5 KFBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000409337423 1059727800 /nfs/dbraw/zinc/72/78/00/1059727800.db2.gz TZBFPVZWLWOUOU-WLJFKGHSSA-N -1 0 509.540 2.811 40 5 KFBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 ZINC000409337881 1059727725 /nfs/dbraw/zinc/72/77/25/1059727725.db2.gz YPKFIMSYHLADIZ-IYMWYRQMSA-N -1 0 584.563 2.728 40 5 KFBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 ZINC000409337882 1059727844 /nfs/dbraw/zinc/72/78/44/1059727844.db2.gz YPKFIMSYHLADIZ-VMOHIOPYSA-N -1 0 584.563 2.728 40 5 KFBBRM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OCC(=O)OC ZINC000409338176 1059727669 /nfs/dbraw/zinc/72/76/69/1059727669.db2.gz FHTMUBPIPWVZDR-PLNGDYQASA-N -1 0 517.232 2.522 40 5 KFBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409354968 1059728201 /nfs/dbraw/zinc/72/82/01/1059728201.db2.gz AXZWJYMFSVALRS-IDQDRXHYSA-N -1 0 554.537 2.637 40 5 KFBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409354972 1059728244 /nfs/dbraw/zinc/72/82/44/1059728244.db2.gz AXZWJYMFSVALRS-KEBMYNNESA-N -1 0 554.537 2.637 40 5 KFBBRM O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])cc(I)c2[O-])C1=O)N1CCCCC1 ZINC000409378956 1059732759 /nfs/dbraw/zinc/73/27/59/1059732759.db2.gz SUPGFAHAIPXSDH-QPEQYQDCSA-N -1 0 517.301 2.954 40 5 KFBBRM COc1cc(C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OC(C)=O ZINC000409386130 1059734608 /nfs/dbraw/zinc/73/46/08/1059734608.db2.gz LHJTZWYPVZZXCZ-CLJLJLNGSA-N -1 0 654.537 2.937 40 5 KFBBRM COc1cc(C(=O)O[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)[O-])ccc1OC(C)=O ZINC000409386134 1059735074 /nfs/dbraw/zinc/73/50/74/1059735074.db2.gz LHJTZWYPVZZXCZ-FTJBHMTQSA-N -1 0 654.537 2.937 40 5 KFBBRM COc1cc(C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OC(C)=O ZINC000409386137 1059734945 /nfs/dbraw/zinc/73/49/45/1059734945.db2.gz LHJTZWYPVZZXCZ-IZZNHLLZSA-N -1 0 654.537 2.937 40 5 KFBBRM COc1cc(C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OC(C)=O ZINC000409386141 1059735005 /nfs/dbraw/zinc/73/50/05/1059735005.db2.gz LHJTZWYPVZZXCZ-UIOOFZCWSA-N -1 0 654.537 2.937 40 5 KFBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)[C@@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)C(=O)[O-] ZINC000409388907 1059738295 /nfs/dbraw/zinc/73/82/95/1059738295.db2.gz XYEJYNCBCYPGEP-KAYWLYCHSA-N -1 0 684.563 2.946 40 5 KFBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)[C@@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)C(=O)[O-] ZINC000409388910 1059738780 /nfs/dbraw/zinc/73/87/80/1059738780.db2.gz XYEJYNCBCYPGEP-RRPNLBNLSA-N -1 0 684.563 2.946 40 5 KFBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)[C@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)C(=O)[O-] ZINC000409388911 1059738827 /nfs/dbraw/zinc/73/88/27/1059738827.db2.gz XYEJYNCBCYPGEP-SVBPBHIXSA-N -1 0 684.563 2.946 40 5 KFBBRM COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)[C@H](OC(=O)c1ccc(OC(C)=O)c(OC)c1)C(=O)[O-] ZINC000409388913 1059738728 /nfs/dbraw/zinc/73/87/28/1059738728.db2.gz XYEJYNCBCYPGEP-SXOMAYOGSA-N -1 0 684.563 2.946 40 5 KFBBRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc([N+](=O)[O-])c3O[C@@H](C)C(=O)[O-])C2=O)o1 ZINC000409399931 1059040647 /nfs/dbraw/zinc/04/06/47/1059040647.db2.gz MCIRFAKNQGZQFS-FVNYMESBSA-N -1 0 538.263 2.682 40 5 KFBBRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc([N+](=O)[O-])c3O[C@H](C)C(=O)[O-])C2=O)o1 ZINC000409399933 1059740704 /nfs/dbraw/zinc/74/07/04/1059740704.db2.gz MCIRFAKNQGZQFS-JHFYRWCBSA-N -1 0 538.263 2.682 40 5 KFBBRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(O[C@@H](C)C(=O)[O-])c([N+](=O)[O-])c3)C2=O)o1 ZINC000409400309 1059740571 /nfs/dbraw/zinc/74/05/71/1059740571.db2.gz ODNLEINIBRUITJ-FVNYMESBSA-N -1 0 538.263 2.682 40 5 KFBBRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(O[C@H](C)C(=O)[O-])c([N+](=O)[O-])c3)C2=O)o1 ZINC000409400310 1059740686 /nfs/dbraw/zinc/74/06/86/1059740686.db2.gz ODNLEINIBRUITJ-JHFYRWCBSA-N -1 0 538.263 2.682 40 5 KFBBRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3OC)S(C)(=O)=O)cc2)c1 ZINC000409409617 1059041773 /nfs/dbraw/zinc/04/17/73/1059041773.db2.gz IXWRBTAMUBCPME-UHFFFAOYSA-N -1 0 594.624 2.826 40 5 KFBBRM