smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)[C@@H](Cc1ccc(/N=C/c2cc(Br)ccc2[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000825166 551544716 /nfs/dbraw/zinc/54/47/16/551544716.db2.gz JRXHFARYLAYVTG-FEGPCZTRSA-N -1 3 521.367 4.676 40 30 KJEBHM CCOC(=O)[C@H](Cc1ccc(/N=C/c2cc(Br)ccc2[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000000825168 551544658 /nfs/dbraw/zinc/54/46/58/551544658.db2.gz JRXHFARYLAYVTG-SQEMJAKJSA-N -1 3 521.367 4.676 40 30 KJEBHM C[C@H](OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1nnc2cccc([O-])c21 ZINC000002560734 552129797 /nfs/dbraw/zinc/12/97/97/552129797.db2.gz CJVWTSLEDHBWRL-CQEOPILBSA-N -1 3 530.581 4.630 40 30 KJEBHM COc1ccc(C(=O)N/C(=C/c2ccc(Br)cc2)C(=O)c2nc3ccccc3[n-]2)cc1OC ZINC000006240065 552573159 /nfs/dbraw/zinc/57/31/59/552573159.db2.gz WBHKXOFECOLNKY-DEDYPNTBSA-N -1 3 506.356 4.996 40 30 KJEBHM Cc1nn(-c2ccccc2)c(N2CCCC2)c1CN=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-] ZINC000008686641 553115653 /nfs/dbraw/zinc/11/56/53/553115653.db2.gz VDKLVZLILONIGN-TURZUDJPSA-N -1 3 545.625 4.936 40 30 KJEBHM COc1c(Br)cc(Br)cc1C(=O)NC(=S)[N-]c1sc(C)c(C)c1C#N ZINC000008896307 553178586 /nfs/dbraw/zinc/17/85/86/553178586.db2.gz NURBUNRYRWALEG-UHFFFAOYSA-N -1 3 503.241 4.897 40 30 KJEBHM CCOC(=O)c1sc([N-]C(=O)c2cc(Br)cc(Br)c2OC)c(C#N)c1C ZINC000008901318 553182067 /nfs/dbraw/zinc/18/20/67/553182067.db2.gz PIXOUEDEATVRJJ-UHFFFAOYSA-N -1 3 502.184 4.891 40 30 KJEBHM CCCOC(=O)CSc1nnc([N-][NH+]=Cc2ccccc2OCc2cccc(Br)c2)[n-]1 ZINC000009695143 553300327 /nfs/dbraw/zinc/30/03/27/553300327.db2.gz YQIXUVADAGGUPE-FSJBWODESA-N -1 3 504.410 4.638 40 30 KJEBHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1[O-] ZINC000009968644 553321501 /nfs/dbraw/zinc/32/15/01/553321501.db2.gz VOJBLYMMHSKJRG-VTOVKPRRSA-N -1 3 501.377 4.784 40 30 KJEBHM CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Br)c1[O-] ZINC000009968646 553321739 /nfs/dbraw/zinc/32/17/39/553321739.db2.gz VOJBLYMMHSKJRG-ZPDQPEGFSA-N -1 3 501.377 4.784 40 30 KJEBHM COc1cc(Br)c(Br)c(C=Nc2ccc(NC(=S)NC(C)=O)cc2)c1[O-] ZINC000016139086 553555618 /nfs/dbraw/zinc/55/56/18/553555618.db2.gz LLFZTIRDOUGVGS-DNTJNYDQSA-N -1 3 501.200 4.509 40 30 KJEBHM CCOc1cc(Br)c(Br)c(C=Nc2ccc(NC(=S)NC(C)=O)cc2)c1[O-] ZINC000016688127 553572890 /nfs/dbraw/zinc/57/28/90/553572890.db2.gz WTLTXBHRFZFJQK-ZVBGSRNCSA-N -1 3 515.227 4.899 40 30 KJEBHM CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc([N-][NH+]=Cc3ccc(Cl)cc3)[n-]1)CCCC2 ZINC000020168353 553600857 /nfs/dbraw/zinc/60/08/57/553600857.db2.gz HUCJBMLSLWIVPX-BHGWPJFGSA-N -1 3 519.052 4.752 40 30 KJEBHM CC(=O)Nc1cccc(NC(=O)CSc2nnc(NN=Cc3cccc(Oc4ccccc4)c3)[n-]2)c1 ZINC000020310210 553637230 /nfs/dbraw/zinc/63/72/30/553637230.db2.gz PXIJLSWFUHFZPX-CVKSISIWSA-N -1 3 501.572 4.732 40 30 KJEBHM CC(=O)Nc1cccc(NC(=O)CSc2nnc([N-][NH+]=Cc3cccc(Oc4ccccc4)c3)[n-]2)c1 ZINC000020310210 553637227 /nfs/dbraw/zinc/63/72/27/553637227.db2.gz PXIJLSWFUHFZPX-CVKSISIWSA-N -1 3 501.572 4.732 40 30 KJEBHM CCN(CC)c1ccc(C=[NH+][N-]c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)[n-]2)cc1 ZINC000020608650 553678174 /nfs/dbraw/zinc/67/81/74/553678174.db2.gz MMLOMJXYZUTRFZ-VULFUBBASA-N -1 3 508.677 4.640 40 30 KJEBHM CCN(CC)c1ccc(C=[NH+][N-]c2nnc(SCC(=O)Nc3ccc(C)cc3Br)[n-]2)cc1 ZINC000020608651 553678185 /nfs/dbraw/zinc/67/81/85/553678185.db2.gz PBWFHHQYNYCAQO-ZMOGYAJESA-N -1 3 516.469 4.899 40 30 KJEBHM CCC(=O)NC(=S)Nc1ccc(/N=C/c2c([O-])c(OC)cc(Br)c2Br)cc1 ZINC000022839636 553758288 /nfs/dbraw/zinc/75/82/88/553758288.db2.gz MNXMDHUOPWXXEO-ZVBGSRNCSA-N -1 3 515.227 4.899 40 30 KJEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2C1 ZINC000022861034 553762893 /nfs/dbraw/zinc/76/28/93/553762893.db2.gz RUIYYEYXVRWIEN-OAHLLOKOSA-N -1 3 527.672 4.642 40 30 KJEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2C1 ZINC000022861037 553762899 /nfs/dbraw/zinc/76/28/99/553762899.db2.gz RUIYYEYXVRWIEN-HNNXBMFYSA-N -1 3 527.672 4.642 40 30 KJEBHM CCCCCCOc1ccc(OCCOc2c(Cl)cc(C=Nc3c[nH]c(=O)[n-]c3=O)cc2OC)cc1 ZINC000027902741 553836701 /nfs/dbraw/zinc/83/67/01/553836701.db2.gz MMFGTJHUCVAODL-LQKURTRISA-N -1 3 515.994 4.893 40 30 KJEBHM COc1cc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCCCC3)n2)cc(Br)c1O ZINC000033355013 553932814 /nfs/dbraw/zinc/93/28/14/553932814.db2.gz JJCOSQOVHDLFRP-QFEZKATASA-N -1 3 557.409 4.827 40 30 KJEBHM COc1ccc(CCN2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccc(Br)cc2)cc1OC ZINC000033715545 553969798 /nfs/dbraw/zinc/96/97/98/553969798.db2.gz XBPAONRUQAUNGJ-JOCHJYFZSA-N -1 3 512.356 4.880 40 30 KJEBHM COc1ccc(CCN2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccc(Br)cc2)cc1OC ZINC000033715546 553969727 /nfs/dbraw/zinc/96/97/27/553969727.db2.gz XBPAONRUQAUNGJ-QFIPXVFZSA-N -1 3 512.356 4.880 40 30 KJEBHM COc1cc(/C=C2\S/C(=N/c3cc(Cl)ccc3C)NC2=O)cc(I)c1[O-] ZINC000059224272 193892110 /nfs/dbraw/zinc/89/21/10/193892110.db2.gz SDQOWRGGMLHHJI-CHHVJCJISA-N -1 3 500.745 4.859 40 30 KJEBHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)sc2C1 ZINC000059331666 554390352 /nfs/dbraw/zinc/39/03/52/554390352.db2.gz QAJOZQPZRYSLBK-MRXNPFEDSA-N -1 3 527.672 4.642 40 30 KJEBHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)sc2C1 ZINC000059331667 554390333 /nfs/dbraw/zinc/39/03/33/554390333.db2.gz QAJOZQPZRYSLBK-INIZCTEOSA-N -1 3 527.672 4.642 40 30 KJEBHM COc1cc(C=C2SC(=N[N-]c3nc(-c4ccc(Br)cc4)cs3)NC2=O)cc(OC)c1OC ZINC000059365240 554393219 /nfs/dbraw/zinc/39/32/19/554393219.db2.gz KVZNQWABIWTQDF-VCHYOVAHSA-N -1 3 547.456 5.185 40 30 KJEBHM O=C(CSc1nc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2s1)NC[C@@H]1CCCO1 ZINC000059474833 554396812 /nfs/dbraw/zinc/39/68/12/554396812.db2.gz MTQIXNFOYVVZDR-VYPBGABDSA-N -1 3 506.447 4.902 40 30 KJEBHM O=C(CSc1nc2ccc(/N=C/c3cc(Br)ccc3[O-])cc2s1)NC[C@H]1CCCO1 ZINC000059474834 554396799 /nfs/dbraw/zinc/39/67/99/554396799.db2.gz MTQIXNFOYVVZDR-GENGVREBSA-N -1 3 506.447 4.902 40 30 KJEBHM Cc1cc(C)nc(N=C([N-]C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)Nc2cccc(Cl)c2)n1 ZINC000059735520 554427367 /nfs/dbraw/zinc/42/73/67/554427367.db2.gz RSLZMPBDZBJUMZ-CCDWMCETSA-N -1 3 559.070 4.940 40 30 KJEBHM COc1ccc(NC(=O)C(=NNc2cccc(S(=O)(=O)[N-]c3ccc(SC(F)F)cc3)c2)C(C)=O)cc1 ZINC000066128992 554528856 /nfs/dbraw/zinc/52/88/56/554528856.db2.gz XKJGQWHILBFFSC-QUPMIFSKSA-N -1 3 548.593 4.806 40 30 KJEBHM C=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c1C(=O)OCc1oc(=O)oc1C ZINC000072131104 553642178 /nfs/dbraw/zinc/64/21/78/553642178.db2.gz PSFJJUXSEHXDFN-UHFFFAOYSA-N -1 3 540.580 4.976 40 30 KJEBHM C=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c1C(=O)OCc1oc(=O)oc1C ZINC000072131104 553642174 /nfs/dbraw/zinc/64/21/74/553642174.db2.gz PSFJJUXSEHXDFN-UHFFFAOYSA-N -1 3 540.580 4.976 40 30 KJEBHM O=C(N[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(Cl)cc1 ZINC000082158277 553673856 /nfs/dbraw/zinc/67/38/56/553673856.db2.gz VFALVCAGLMEJLW-UHFFFAOYSA-N -1 3 514.650 4.596 40 30 KJEBHM O=C(N[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(I)cc1 ZINC000082158280 553673844 /nfs/dbraw/zinc/67/38/44/553673844.db2.gz VQRZUDVUZCFTDO-UHFFFAOYSA-N -1 3 606.101 4.547 40 30 KJEBHM Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[O-])cc1C ZINC000082158281 553673885 /nfs/dbraw/zinc/67/38/85/553673885.db2.gz FDDOLFDMTDIZNX-UHFFFAOYSA-N -1 3 508.259 4.559 40 30 KJEBHM CCc1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[O-])c1 ZINC000082158495 553673873 /nfs/dbraw/zinc/67/38/73/553673873.db2.gz BPSRISCSIVKJDI-UHFFFAOYSA-N -1 3 508.259 4.505 40 30 KJEBHM CCCCCN1c2ccccc2C(=N[N-]c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])C1=O ZINC000097980690 553990305 /nfs/dbraw/zinc/99/03/05/553990305.db2.gz YEZTVVBYUFSMNZ-AZPGRJICSA-N -1 3 537.598 4.757 40 30 KJEBHM CCCCCN1c2ccccc2C(=NNc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2[N+](=O)[O-])C1=O ZINC000097980690 553990303 /nfs/dbraw/zinc/99/03/03/553990303.db2.gz YEZTVVBYUFSMNZ-AZPGRJICSA-N -1 3 537.598 4.757 40 30 KJEBHM CC(C)CN1C(=O)C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2Cl)c2ccccc21 ZINC000097980732 553990583 /nfs/dbraw/zinc/99/05/83/553990583.db2.gz IVEQSPWSOUHBRX-SLEBQGDGSA-N -1 3 527.990 4.868 40 30 KJEBHM [O-]c1c(I)cc(I)cc1C=NN=c1nc(Nc2cccc(Br)c2)[nH]c(N2CCOCC2)n1 ZINC000098001246 554051869 /nfs/dbraw/zinc/05/18/69/554051869.db2.gz VOZFIAFSOIFAED-MYKKPKGFSA-N -1 3 722.123 4.575 40 30 KJEBHM CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc(I)c1[O-] ZINC000100275658 554272174 /nfs/dbraw/zinc/27/21/74/554272174.db2.gz ZJQZMZSUMDGAOL-CEOOYPSPSA-N -1 3 524.380 4.646 40 30 KJEBHM COc1cc(Br)c(Br)c(/C=N/c2ccc(I)cn2)c1[O-] ZINC000100933708 554528292 /nfs/dbraw/zinc/52/82/92/554528292.db2.gz BSUFQDKAXGABQU-NGYBGAFCSA-N -1 3 511.939 4.676 40 30 KJEBHM COc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O ZINC000102052606 1067212031 /nfs/dbraw/zinc/21/20/31/1067212031.db2.gz RTARRFASYZAZHT-PPHZAIPVSA-N -1 3 539.588 4.855 40 30 KJEBHM CN(C)N=C1c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2-c2ccc(S(=O)(=O)Nc3ccccc3)cc21 ZINC000102415270 1067211993 /nfs/dbraw/zinc/21/19/93/1067211993.db2.gz WOYVSBJWULPZSI-UHFFFAOYSA-N -1 3 532.647 4.583 40 30 KJEBHM Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)C(=NN)c1cc(S(=O)(=O)Nc3ccccc3C)ccc1-2 ZINC000102415283 1067211955 /nfs/dbraw/zinc/21/19/55/1067211955.db2.gz ZWMUZDPLKBFCPJ-UHFFFAOYSA-N -1 3 532.647 4.597 40 30 KJEBHM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C(=NN)c2cc(S(=O)(=O)Nc4cccc(C)c4)ccc2-3)c1 ZINC000102415285 1067212625 /nfs/dbraw/zinc/21/26/25/1067212625.db2.gz RUAJYVRJIVVYHT-UHFFFAOYSA-N -1 3 532.647 4.597 40 30 KJEBHM COc1ccc([N-]S(=O)(=O)c2ccc(NNC(=CC(=O)Nc3cccnc3)c3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000102924149 555148488 /nfs/dbraw/zinc/14/84/88/555148488.db2.gz HRMBYHBDCRIJIN-GDWJVWIDSA-N -1 3 560.592 4.644 40 30 KJEBHM CCOC(=O)C(=N[N-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1nn2c(nc(=O)c3ccccc32)s1 ZINC000102938581 555167206 /nfs/dbraw/zinc/16/72/06/555167206.db2.gz CYYYUZSNYKKOIZ-BVMLUPFRSA-N -1 3 557.432 4.556 40 30 KJEBHM CC(C)CN1C(=O)C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2Cl)c2ccccc21 ZINC000102982659 555188784 /nfs/dbraw/zinc/18/87/84/555188784.db2.gz IVEQSPWSOUHBRX-VYIQYICTSA-N -1 3 527.990 4.868 40 30 KJEBHM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2c(C)nn(-c3ccccc3)c2N2CCCC2)cc1 ZINC000102983298 555189213 /nfs/dbraw/zinc/18/92/13/555189213.db2.gz HKQZPOTWQYWWJN-VUTHCHCSSA-N -1 3 575.651 4.945 40 30 KJEBHM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2sc(N3CCOCC3)nc2-c2ccccc2)cc1 ZINC000102983308 555189267 /nfs/dbraw/zinc/18/92/67/555189267.db2.gz MXRDPINKQKESNK-MTDXEUNCSA-N -1 3 594.675 4.810 40 30 KJEBHM CCN(CC)S(=O)(=O)c1ccc([N-]N=C2c3ccccc3N(Cc3ccccc3Cl)C2=O)c([N+](=O)[O-])c1 ZINC000102983383 555189224 /nfs/dbraw/zinc/18/92/24/555189224.db2.gz IRXISHVMXNOAOZ-ZZIIXHQDSA-N -1 3 542.017 4.642 40 30 KJEBHM CCCCCN1c2ccccc2C(=N[N-]c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])C1=O ZINC000102985373 555190504 /nfs/dbraw/zinc/19/05/04/555190504.db2.gz YEZTVVBYUFSMNZ-FVDSYPCUSA-N -1 3 537.598 4.757 40 30 KJEBHM CCCCCN1c2ccccc2C(=NNc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2[N+](=O)[O-])C1=O ZINC000102985373 555190503 /nfs/dbraw/zinc/19/05/03/555190503.db2.gz YEZTVVBYUFSMNZ-FVDSYPCUSA-N -1 3 537.598 4.757 40 30 KJEBHM CCOc1cc(Br)c(Br)c(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1[O-] ZINC000103301023 555355801 /nfs/dbraw/zinc/35/58/01/555355801.db2.gz HYVWJVQLXUQFDN-QFEZKATASA-N -1 3 583.329 4.928 40 30 KJEBHM CCOc1cc(Br)c(Br)c(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCOCC3)n2)c1[O-] ZINC000103301029 555355792 /nfs/dbraw/zinc/35/57/92/555355792.db2.gz INZSUPNERYIGBG-MXAYSNPKSA-N -1 3 593.280 4.527 40 30 KJEBHM Cc1ccc(NC(=O)CSc2nnc([N-][NH+]=Cc3cccc(Br)c3)[n-]2)c(Br)c1 ZINC000103563846 555450213 /nfs/dbraw/zinc/45/02/13/555450213.db2.gz ZIEGYZMKZSMVNH-ZVBGSRNCSA-N -1 3 524.242 4.815 40 30 KJEBHM COc1ccc(C(C)=[NH+][N-]c2nnc(SCC(=O)Nc3nc4ccc(Br)cc4s3)[n-]2)cc1 ZINC000103598206 555453908 /nfs/dbraw/zinc/45/39/08/555453908.db2.gz JAZWYXGSZXAQEZ-OPEKNORGSA-N -1 3 532.449 4.752 40 30 KJEBHM COc1ccc(C(C)=NNc2nnc(SCC(=O)Nc3nc4ccc(Br)cc4s3)[n-]2)cc1 ZINC000103598206 555453904 /nfs/dbraw/zinc/45/39/04/555453904.db2.gz JAZWYXGSZXAQEZ-OPEKNORGSA-N -1 3 532.449 4.752 40 30 KJEBHM O=C(CSc1nc2ccc(/N=C/c3cc(I)ccc3[O-])cc2s1)NC[C@@H]1CCCO1 ZINC000103754728 555469162 /nfs/dbraw/zinc/46/91/62/555469162.db2.gz FSYARRBNFNOCCF-VYPBGABDSA-N -1 3 553.447 4.744 40 30 KJEBHM O=C(CSc1nc2ccc(/N=C/c3cc(I)ccc3[O-])cc2s1)NC[C@H]1CCCO1 ZINC000103754732 555469107 /nfs/dbraw/zinc/46/91/07/555469107.db2.gz FSYARRBNFNOCCF-GENGVREBSA-N -1 3 553.447 4.744 40 30 KJEBHM COc1c(Br)cc(Br)cc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CCC2 ZINC000104119067 571374232 /nfs/dbraw/zinc/37/42/32/571374232.db2.gz FJDINCCVMNMHOO-UHFFFAOYSA-N -1 3 515.252 4.769 40 30 KJEBHM CCOC(=O)c1sc([N-]C(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c(C#N)c1C ZINC000105305433 571393644 /nfs/dbraw/zinc/39/36/44/571393644.db2.gz AMTJRPOOMPKUBQ-UHFFFAOYSA-N -1 3 561.277 4.765 40 30 KJEBHM COC(=O)c1sc([N-]C(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)c(C#N)c1C ZINC000105308899 571395382 /nfs/dbraw/zinc/39/53/82/571395382.db2.gz KAKWHGDDWJACKO-UHFFFAOYSA-N -1 3 518.414 4.766 40 30 KJEBHM [O-]c1c(I)cc(I)cc1C=NNc1nc2ccccc2s1 ZINC000105668218 571408127 /nfs/dbraw/zinc/40/81/27/571408127.db2.gz PXMKHLAIRVBDNZ-REZTVBANSA-N -1 3 521.121 4.657 40 30 KJEBHM COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([O-])c(I)c1 ZINC000150446532 571500913 /nfs/dbraw/zinc/50/09/13/571500913.db2.gz QJFDJESKGHAZCZ-FIOJILPZSA-N -1 3 634.339 4.948 40 30 KJEBHM COc1ccc2c(c1OC)C(=O)O[C@H]2CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([O-])c(I)c1 ZINC000150446536 571500918 /nfs/dbraw/zinc/50/09/18/571500918.db2.gz QJFDJESKGHAZCZ-RIRGPFDCSA-N -1 3 634.339 4.948 40 30 KJEBHM N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(Br)cc4)cc3)cc2)CC1 ZINC000222726935 571389999 /nfs/dbraw/zinc/38/99/99/571389999.db2.gz QWXPUURFPKJEFQ-UHFFFAOYSA-N -1 3 526.412 4.823 40 30 KJEBHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1Cl ZINC000222733741 571391158 /nfs/dbraw/zinc/39/11/58/571391158.db2.gz XKFYLEHQZBKQQW-UHFFFAOYSA-N -1 3 511.987 4.722 40 30 KJEBHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)c(C)c2)cc1 ZINC000222808647 571400534 /nfs/dbraw/zinc/40/05/34/571400534.db2.gz ANDXAYLDSWYDKK-UHFFFAOYSA-N -1 3 505.596 4.767 40 30 KJEBHM C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000223013544 571421756 /nfs/dbraw/zinc/42/17/56/571421756.db2.gz DWRVJVWXXHTMDH-WJOKGBTCSA-N -1 3 601.700 4.948 40 30 KJEBHM C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000223013603 193943055 /nfs/dbraw/zinc/94/30/55/193943055.db2.gz DWRVJVWXXHTMDH-HKBQPEDESA-N -1 3 601.700 4.948 40 30 KJEBHM C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000223228694 571447770 /nfs/dbraw/zinc/44/77/70/571447770.db2.gz KROBXNYOOOACGN-JGCGQSQUSA-N -1 3 631.726 4.956 40 30 KJEBHM C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000223228742 571447727 /nfs/dbraw/zinc/44/77/27/571447727.db2.gz KROBXNYOOOACGN-YTTGMZPUSA-N -1 3 631.726 4.956 40 30 KJEBHM C[C@H](OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1nnc2cccc([O-])c21 ZINC000238791391 572188534 /nfs/dbraw/zinc/18/85/34/572188534.db2.gz CJVWTSLEDHBWRL-ODKGLIOUSA-N -1 3 530.581 4.630 40 30 KJEBHM C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1cc(Br)ccc1[O-] ZINC000408530377 572171364 /nfs/dbraw/zinc/17/13/64/572171364.db2.gz KSAUUJFBCNKRGQ-UHFFFAOYSA-N -1 3 529.445 4.849 40 30 KJEBHM CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(I)c1[O-] ZINC000408531168 572175086 /nfs/dbraw/zinc/17/50/86/572175086.db2.gz OODBXPHYVVAGAW-DHDCSXOGSA-N -1 3 500.745 4.941 40 30 KJEBHM C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cc(Br)ccc1[O-] ZINC000408542861 572211023 /nfs/dbraw/zinc/21/10/23/572211023.db2.gz LLBOJLHBYXPQER-UHFFFAOYSA-N -1 3 502.419 4.940 40 30 KJEBHM C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1cc(Br)ccc1[O-] ZINC000408543797 572213692 /nfs/dbraw/zinc/21/36/92/572213692.db2.gz QNUPQBVUOBOFLG-UHFFFAOYSA-N -1 3 564.893 4.820 40 30 KJEBHM C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cc(Br)ccc1[O-] ZINC000408543857 572213650 /nfs/dbraw/zinc/21/36/50/572213650.db2.gz RZJSFGFDHPJWBU-UHFFFAOYSA-N -1 3 503.466 4.776 40 30 KJEBHM C=CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1cc(Br)ccc1[O-] ZINC000408544178 572214775 /nfs/dbraw/zinc/21/47/75/572214775.db2.gz SNIXANWGJSTNFB-UHFFFAOYSA-N -1 3 524.784 4.892 40 30 KJEBHM C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3Cl)cc2)cc1)S(C)(=O)=O ZINC000408544218 572214740 /nfs/dbraw/zinc/21/47/40/572214740.db2.gz AOSRNUSZSZCIMN-UHFFFAOYSA-N -1 3 554.477 4.999 40 30 KJEBHM C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1cc(Br)ccc1[O-] ZINC000408544245 572214750 /nfs/dbraw/zinc/21/47/50/572214750.db2.gz UMBJJCNJNGTFIC-UHFFFAOYSA-N -1 3 524.784 4.892 40 30 KJEBHM CCOc1cc(/C=N\[O-])cc(I)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000408552917 572239590 /nfs/dbraw/zinc/23/95/90/572239590.db2.gz SHDHDVPGGKEQEW-WNFQYIGGSA-N -1 3 509.127 4.822 40 30 KJEBHM C=CCn1c(SCC(=O)Nc2ccccc2OC(F)F)nnc1-c1cc(Br)ccc1[O-] ZINC000408599656 572272177 /nfs/dbraw/zinc/27/21/77/572272177.db2.gz IXEYCBFGQDKMRU-UHFFFAOYSA-N -1 3 511.348 4.931 40 30 KJEBHM C=CCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1cc(Br)ccc1[O-] ZINC000408599973 572272338 /nfs/dbraw/zinc/27/23/38/572272338.db2.gz PZBIUVWVWIPALZ-UHFFFAOYSA-N -1 3 511.348 4.931 40 30 KJEBHM C=CCn1c(SCC(=O)Nc2c(C)cc(I)cc2C)nnc1-c1ccccc1[O-] ZINC000408600285 572272428 /nfs/dbraw/zinc/27/24/28/572272428.db2.gz YBPVYPXKXKJUFV-UHFFFAOYSA-N -1 3 520.396 4.789 40 30 KJEBHM Cc1cc(Br)c(Nc2nc(NN=Cc3cc(Br)ccc3[O-])nc(N3CCOCC3)n2)cc1Cl ZINC000408718905 1066562351 /nfs/dbraw/zinc/56/23/51/1066562351.db2.gz BFMXCFICYSBUDQ-GATIEOLUSA-N -1 3 597.699 4.512 40 30 KJEBHM COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccc([O-])c(OC)c2[N+](=O)[O-])ccc1O ZINC000408721109 1066561952 /nfs/dbraw/zinc/56/19/52/1066561952.db2.gz KPAPHJCBOGQMJI-YSURURNPSA-N -1 3 513.304 4.851 40 30 KJEBHM CCOc1cc(C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc(Br)c1[O-] ZINC000408725309 1066560049 /nfs/dbraw/zinc/56/00/49/1066560049.db2.gz DZUVZZUCMNSJLK-CVKSISIWSA-N -1 3 520.391 4.515 40 30 KJEBHM COc1cc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)cc(Br)c1[O-] ZINC000408749364 1066582745 /nfs/dbraw/zinc/58/27/45/1066582745.db2.gz NSCJIRLWPMQIOD-VGOFMYFVSA-N -1 3 531.169 4.660 40 30 KJEBHM COc1cc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc(Br)c1[O-] ZINC000408750012 1066582367 /nfs/dbraw/zinc/58/23/67/1066582367.db2.gz WELNGMIGMDGCSU-RIYZIHGNSA-N -1 3 531.169 4.660 40 30 KJEBHM COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)cc(Br)c1[O-] ZINC000408752077 1066580681 /nfs/dbraw/zinc/58/06/81/1066580681.db2.gz FHMXKFMNTQTXCA-MKMNVTDBSA-N -1 3 529.166 4.726 40 30 KJEBHM COc1cc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc(Br)c1[O-] ZINC000408752118 1066580811 /nfs/dbraw/zinc/58/08/11/1066580811.db2.gz FREFUDWSPLRNLN-RIYZIHGNSA-N -1 3 531.169 4.660 40 30 KJEBHM Cc1cc(N=C2NC(=O)/C(=C/c3cc(I)c([O-])cc3O)S2)cc(C)c1Br ZINC000408764658 1066587582 /nfs/dbraw/zinc/58/75/82/1066587582.db2.gz MUKARMYFMYOPDL-UUASQNMZSA-N -1 3 545.196 4.973 40 30 KJEBHM O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1cc(I)c([O-])cc1O ZINC000408786380 1066232965 /nfs/dbraw/zinc/23/29/65/1066232965.db2.gz IVNSYDMKTQTYJP-ACAGNQJTSA-N -1 3 507.136 4.901 40 30 KJEBHM Cc1cc(Br)ccc1N=C1NC(=O)/C(=C/c2ccc([O-])c(I)c2)S1 ZINC000408904279 1066683594 /nfs/dbraw/zinc/68/35/94/1066683594.db2.gz HKRXULKPIQYGBV-NVNXTCNLSA-N -1 3 515.170 4.959 40 30 KJEBHM CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(Br)c1[O-] ZINC000408905778 1066263687 /nfs/dbraw/zinc/26/36/87/1066263687.db2.gz DSASTXODLWTMHG-PUCVJYRNSA-N -1 3 505.390 4.964 40 30 KJEBHM CCOc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(Br)c1[O-] ZINC000408930592 1066275519 /nfs/dbraw/zinc/27/55/19/1066275519.db2.gz ZEEOJMBESQIJBU-QJYUKRAPSA-N -1 3 518.433 4.624 40 30 KJEBHM CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc(Br)c1[O-] ZINC000408932494 1066716089 /nfs/dbraw/zinc/71/60/89/1066716089.db2.gz COOVHUDQXLGBRA-ZZSQQICMSA-N -1 3 507.406 4.812 40 30 KJEBHM O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc([O-])c(I)c1 ZINC000408963777 1066739727 /nfs/dbraw/zinc/73/97/27/1066739727.db2.gz PGVSGEGRDREBIB-ZSOIEALJSA-N -1 3 501.143 4.651 40 30 KJEBHM O=C1/C(=C/c2ccc([O-])c(I)c2)SC(=Nc2ccccc2)N1C[C@@H]1CCCO1 ZINC000408965922 1066739374 /nfs/dbraw/zinc/73/93/74/1066739374.db2.gz XPBCPWLFSBSQIS-LVQMXQPGSA-N -1 3 506.365 4.780 40 30 KJEBHM O=C1/C(=C/c2ccc([O-])c(I)c2)SC(=Nc2ccccc2)N1C[C@H]1CCCO1 ZINC000408965924 1066739231 /nfs/dbraw/zinc/73/92/31/1066739231.db2.gz XPBCPWLFSBSQIS-RSXMSRJQSA-N -1 3 506.365 4.780 40 30 KJEBHM CN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccc(Br)cc1 ZINC000408965938 1066291261 /nfs/dbraw/zinc/29/12/61/1066291261.db2.gz XTXDLJAFYNIEGX-KTVYXKAUSA-N -1 3 515.170 4.993 40 30 KJEBHM CCOc1cc(C=NNc2nc(Nc3cc(Cl)c(C)cc3Br)nc(N3CCOCC3)n2)cc(Cl)c1[O-] ZINC000408977260 1066745505 /nfs/dbraw/zinc/74/55/05/1066745505.db2.gz VBZQACSDJWBFOZ-KKMKTNMSSA-N -1 3 597.301 4.802 40 30 KJEBHM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(I)c([O-])c(OCC)c2)C1=O ZINC000409005126 1066763455 /nfs/dbraw/zinc/76/34/55/1066763455.db2.gz ZHWNPDNTLZOZCT-ATVHPVEESA-N -1 3 537.375 4.939 40 30 KJEBHM CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(I)c([O-])c(OCC)c2)C1=O ZINC000409008210 1066299694 /nfs/dbraw/zinc/29/96/94/1066299694.db2.gz WNEZTSLRRGBBFL-PDGQHHTCSA-N -1 3 579.412 4.565 40 30 KJEBHM CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Br)c([O-])c(OCC)c2)C1=O ZINC000409008266 1066300134 /nfs/dbraw/zinc/30/01/34/1066300134.db2.gz XLSQLDVCVKZVFT-PDGQHHTCSA-N -1 3 532.412 4.723 40 30 KJEBHM CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(I)c([O-])c(OCC)c2)C1=O ZINC000409052739 1066817730 /nfs/dbraw/zinc/81/77/30/1066817730.db2.gz JJOMPIKBMQKRJZ-PDGQHHTCSA-N -1 3 579.412 4.565 40 30 KJEBHM CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(I)c([O-])c(OC)c2)C1=O ZINC000409052877 1066817766 /nfs/dbraw/zinc/81/77/66/1066817766.db2.gz IWEDQSXZBVIDRR-YBEGLDIGSA-N -1 3 585.803 4.520 40 30 KJEBHM CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Br)c([O-])c(OCC)c2)C1=O ZINC000409053297 1066817146 /nfs/dbraw/zinc/81/71/46/1066817146.db2.gz OBUPPYNFBMAJOE-PDGQHHTCSA-N -1 3 532.412 4.723 40 30 KJEBHM CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(I)c([O-])c(OCC)c2)C1=O ZINC000409053861 1066315354 /nfs/dbraw/zinc/31/53/54/1066315354.db2.gz RDABOPCHVJOTCX-BOPFTXTBSA-N -1 3 599.830 4.910 40 30 KJEBHM CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(Br)ccc2[O-])C1=O ZINC000409055004 1066816139 /nfs/dbraw/zinc/81/61/39/1066816139.db2.gz OYMLUGONZBYFFQ-YBEGLDIGSA-N -1 3 508.777 4.670 40 30 KJEBHM CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(Br)c([O-])c(OC)c2)C1=O ZINC000409058863 1066824043 /nfs/dbraw/zinc/82/40/43/1066824043.db2.gz UGSPSMXUQMFAGH-YBEGLDIGSA-N -1 3 538.803 4.678 40 30 KJEBHM CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc(Br)c1[O-] ZINC000409083967 1066852292 /nfs/dbraw/zinc/85/22/92/1066852292.db2.gz WOEAJIKAEQXBRG-CFADGJLPSA-N -1 3 517.379 4.780 40 30 KJEBHM CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc(Br)c1[O-] ZINC000409083975 1066852348 /nfs/dbraw/zinc/85/23/48/1066852348.db2.gz WOEAJIKAEQXBRG-MTCHKFKRSA-N -1 3 517.379 4.780 40 30 KJEBHM CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc(Br)c1[O-] ZINC000409083982 1066852368 /nfs/dbraw/zinc/85/23/68/1066852368.db2.gz WOEAJIKAEQXBRG-YFLNJTSXSA-N -1 3 517.379 4.780 40 30 KJEBHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1cc(I)cc(I)c1[O-] ZINC000409094207 1066861724 /nfs/dbraw/zinc/86/17/24/1066861724.db2.gz BXPHKMZBPQFZOY-CGOBSMCZSA-N -1 3 577.038 4.974 40 30 KJEBHM C#CCOc1c(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc(Br)cc1OC ZINC000409142626 1066912835 /nfs/dbraw/zinc/91/28/35/1066912835.db2.gz FDDXCLLMBHKMNH-VCHYOVAHSA-N -1 3 551.871 4.978 40 30 KJEBHM C#CCOc1c(Br)cc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1OC ZINC000409149676 1066328637 /nfs/dbraw/zinc/32/86/37/1066328637.db2.gz MYFVXPPJZHBQCZ-WQRHYEAKSA-N -1 3 551.871 4.978 40 30 KJEBHM C#CCOc1c(I)cc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1OC ZINC000409150068 1066328664 /nfs/dbraw/zinc/32/86/64/1066328664.db2.gz ZMLTVBQTBAWWRF-WOJGMQOQSA-N -1 3 598.871 4.820 40 30 KJEBHM CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc(Cl)c1[O-] ZINC000409161693 1066932040 /nfs/dbraw/zinc/93/20/40/1066932040.db2.gz AJEGODMUAABZHW-SRVANGTOSA-N -1 3 516.019 4.541 40 30 KJEBHM CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc(Br)c1[O-] ZINC000409165009 1066929085 /nfs/dbraw/zinc/92/90/85/1066929085.db2.gz QYCWMTAUPTZQRN-SRVANGTOSA-N -1 3 560.470 4.650 40 30 KJEBHM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc(Br)c1[O-] ZINC000409282472 1067019087 /nfs/dbraw/zinc/01/90/87/1067019087.db2.gz OPYTWPKNMYSABM-UHFFFAOYSA-N -1 3 509.198 4.815 40 30 KJEBHM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c([O-])c(OCC)c1 ZINC000409314171 1067039425 /nfs/dbraw/zinc/03/94/25/1067039425.db2.gz FIBZAFBMNCPEPG-UHFFFAOYSA-N -1 3 509.198 4.861 40 30 KJEBHM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c([O-])c(OC)c1 ZINC000409332065 1067053564 /nfs/dbraw/zinc/05/35/64/1067053564.db2.gz FVTVEIFUOQQQSH-UHFFFAOYSA-N -1 3 509.198 4.861 40 30 KJEBHM CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cc(Br)ccc1[O-] ZINC000409412591 1066491534 /nfs/dbraw/zinc/49/15/34/1066491534.db2.gz YCOXBOLJUJFLPU-UHFFFAOYSA-N -1 3 518.462 4.976 40 30 KJEBHM C[C@H](OC(C)(C)C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1nnc2cccc([O-])c21 ZINC000644163764 1067139287 /nfs/dbraw/zinc/13/92/87/1067139287.db2.gz CJVWTSLEDHBWRL-RBWOYHBQSA-N -1 3 530.581 4.630 40 30 KJEBHM C[C@H](OC(C)(C)C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1nnc2cccc([O-])c21 ZINC000644163765 1067139838 /nfs/dbraw/zinc/13/98/38/1067139838.db2.gz CJVWTSLEDHBWRL-ZCXSQJBPSA-N -1 3 530.581 4.630 40 30 KJEBHM COc1cc(/C=N\n2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc(Br)c1[O-] ZINC001531131599 1067174186 /nfs/dbraw/zinc/17/41/86/1067174186.db2.gz OPYTWPKNMYSABM-RMORIDSASA-N -1 3 509.198 4.815 40 30 KJEBHM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c([O-])c(OCC)c1 ZINC001531285087 1067187076 /nfs/dbraw/zinc/18/70/76/1067187076.db2.gz FIBZAFBMNCPEPG-FOKLQQMPSA-N -1 3 509.198 4.861 40 30 KJEBHM CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c([O-])c(OC)c1 ZINC001531346958 1067196199 /nfs/dbraw/zinc/19/61/99/1067196199.db2.gz FVTVEIFUOQQQSH-FOKLQQMPSA-N -1 3 509.198 4.861 40 30 KJEBHM C#CCNC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c([O-])cc2c(c1O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C2 ZINC001547138621 1067201781 /nfs/dbraw/zinc/20/17/81/1067201781.db2.gz DEJPZMKUECDEPL-GBXCKJPGSA-N -1 3 593.673 4.877 40 30 KJEBHM C#CCNC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c([O-])cc2c(c1O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C2 ZINC001547138623 1067201803 /nfs/dbraw/zinc/20/18/03/1067201803.db2.gz DEJPZMKUECDEPL-RDPSFJRHSA-N -1 3 593.673 4.877 40 30 KJEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@H]2c1cccc(Br)c1 ZINC001547138642 1067201728 /nfs/dbraw/zinc/20/17/28/1067201728.db2.gz DPBDDLBJCXHUPL-KLPBISISSA-N -1 3 613.852 4.632 40 30 KJEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C2=C(C[C@H]1C)Nc1nc(N)[n-]c(=O)c1[C@@H]2c1cccc(Br)c1 ZINC001547138644 1067202506 /nfs/dbraw/zinc/20/25/06/1067202506.db2.gz DPBDDLBJCXHUPL-QVBQWYRXSA-N -1 3 613.852 4.632 40 30 KJEBHM COc1cc([C@H](CC(=O)NCC#N)c2c([O-])cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547138785 1067202460 /nfs/dbraw/zinc/20/24/60/1067202460.db2.gz GUXUQABZUVLHFP-CVDCTZTESA-N -1 3 594.661 4.767 40 30 KJEBHM COc1cc([C@@H](CC(=O)NCC#N)c2c([O-])cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC ZINC001547138786 1067202533 /nfs/dbraw/zinc/20/25/33/1067202533.db2.gz GUXUQABZUVLHFP-WMZHIEFXSA-N -1 3 594.661 4.767 40 30 KJEBHM