smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1c(C(=O)Nc2ccccc2NC(=O)c2cccc(I)c2)cccc1[N+](=O)[O-] ZINC000003657206 552405618 /nfs/dbraw/zinc/40/56/18/552405618.db2.gz BJYFAUULCORTML-UHFFFAOYSA-N -1 0 531.262 4.402 40 5 KIBBRM O=c1ccc2cc3cc(I)c([O-])c(I)c3oc-2c1I ZINC000005030676 552492457 /nfs/dbraw/zinc/49/24/57/552492457.db2.gz KFGVOHSYZKQOKE-UHFFFAOYSA-N -1 0 589.892 4.417 40 5 KIBBRM Cc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000008896279 553178594 /nfs/dbraw/zinc/17/85/94/553178594.db2.gz GCRNRMQTWUFSAI-UHFFFAOYSA-N -1 0 511.633 4.036 40 5 KIBBRM COc1ccc(-c2nnc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccccc4[N+](=O)[O-])cc3)s2)cc1 ZINC000009062299 553204993 /nfs/dbraw/zinc/20/49/93/553204993.db2.gz MNNAJZBDNBIQON-UHFFFAOYSA-N -1 0 511.541 4.175 40 5 KIBBRM O=C([O-])CC1(CC(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4c(-c4ccccc4)n3)CC2)CCCC1 ZINC000010151844 553330383 /nfs/dbraw/zinc/33/03/83/553330383.db2.gz RLSMDTQGBJKSLX-UHFFFAOYSA-N -1 0 503.559 4.279 40 5 KIBBRM C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000012546627 553391587 /nfs/dbraw/zinc/39/15/87/553391587.db2.gz BRTMUCBFSAUUOG-HRCADAONSA-N -1 0 523.995 4.099 40 5 KIBBRM CCOc1ccc(N2C(=O)[C@@H]3[C@H](SC4=NC(=S)SC4[C@H]3c3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1 ZINC000016711915 553574963 /nfs/dbraw/zinc/57/49/63/553574963.db2.gz SICVVHNLIJEGHR-BQFCYCMXSA-N -1 0 515.594 4.240 40 5 KIBBRM CCOc1ccc(N2C(=O)[C@@H]3[C@H](SC4=NC(=S)SC4[C@@H]3c3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1 ZINC000016711920 553574946 /nfs/dbraw/zinc/57/49/46/553574946.db2.gz SICVVHNLIJEGHR-RYRKJORJSA-N -1 0 515.594 4.240 40 5 KIBBRM O=C(c1ccccc1[O-])c1cc(-c2ncc3c(=O)c4ccccc4oc3n2)c(-c2ccccc2O)[nH]c1=O ZINC000016953160 553584938 /nfs/dbraw/zinc/58/49/38/553584938.db2.gz DZVALTLNQFLCLH-UHFFFAOYSA-N -1 0 503.470 4.401 40 5 KIBBRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)CSCc3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000020061104 553674325 /nfs/dbraw/zinc/67/43/25/553674325.db2.gz JXYGQLMXHKWDHZ-UHFFFAOYSA-N -1 0 517.585 4.285 40 5 KIBBRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1 ZINC000020153096 553597164 /nfs/dbraw/zinc/59/71/64/553597164.db2.gz JYRAZLYYBSIVLR-UHFFFAOYSA-N -1 0 506.968 4.318 40 5 KIBBRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1 ZINC000020153259 553597730 /nfs/dbraw/zinc/59/77/30/553597730.db2.gz ZJAMMLZXLDEAPX-UHFFFAOYSA-N -1 0 506.968 4.318 40 5 KIBBRM COc1ccc(-c2cc(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c([O-])nn2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000029748827 553850045 /nfs/dbraw/zinc/85/00/45/553850045.db2.gz DVUDCZOCZFKEJQ-IADYIPOJSA-N -1 0 569.534 4.100 40 5 KIBBRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000030756835 553856840 /nfs/dbraw/zinc/85/68/40/553856840.db2.gz GSTHPLCIPINIRM-HAVVHWLPSA-N -1 0 501.524 4.365 40 5 KIBBRM O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cc(Br)c([O-])c(Br)c1 ZINC000032116351 553864752 /nfs/dbraw/zinc/86/47/52/553864752.db2.gz DMPSFUKCINMTHO-SNAWJCMRSA-N -1 0 501.156 4.352 40 5 KIBBRM COc1ccc(-c2nnc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])s2)cc1 ZINC000039762528 554280406 /nfs/dbraw/zinc/28/04/06/554280406.db2.gz KSBUMKQZNVKAIM-UHFFFAOYSA-N -1 0 511.541 4.175 40 5 KIBBRM COc1ccc(-c2nnc(NC(=O)c3cccc([N-]S(=O)(=O)c4ccccc4[N+](=O)[O-])c3)s2)cc1 ZINC000039767237 554280710 /nfs/dbraw/zinc/28/07/10/554280710.db2.gz NZLFHDCVWJVOCE-UHFFFAOYSA-N -1 0 511.541 4.175 40 5 KIBBRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000059331442 554388647 /nfs/dbraw/zinc/38/86/47/554388647.db2.gz XLEUEMSEQUATSK-UHFFFAOYSA-N -1 0 525.660 4.290 40 5 KIBBRM COc1cc(COC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c([N+](=O)[O-])cc1OC ZINC000065742683 554527315 /nfs/dbraw/zinc/52/73/15/554527315.db2.gz GEIDGZJCBUYWDB-QFIPXVFZSA-N -1 0 522.510 4.121 40 5 in-vitro KIBBRM CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1 ZINC000097956269 553837382 /nfs/dbraw/zinc/83/73/82/553837382.db2.gz ITSVQLVGGODNFB-ZZTIUOAXSA-N -1 0 526.933 4.062 40 5 KIBBRM C[C@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)[C@@H]2[C@H](C)O1 ZINC000097956626 553840446 /nfs/dbraw/zinc/84/04/46/553840446.db2.gz UKAOQJRIRRTVIA-RQOZVNRLSA-N -1 0 529.347 4.005 40 5 KIBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097959352 553862872 /nfs/dbraw/zinc/86/28/72/553862872.db2.gz MBMNHMNTGOJCPM-HVCNVCAESA-N -1 0 602.405 4.028 40 5 KIBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000097959353 553862957 /nfs/dbraw/zinc/86/29/57/553862957.db2.gz MBMNHMNTGOJCPM-VJTSUQJLSA-N -1 0 602.405 4.028 40 5 KIBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000097965455 553904779 /nfs/dbraw/zinc/90/47/79/553904779.db2.gz XWHSXWMEZIYZPD-YOKWNPFVSA-N -1 0 594.443 4.328 40 5 KIBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000097965456 553904811 /nfs/dbraw/zinc/90/48/11/553904811.db2.gz XWHSXWMEZIYZPD-NWKGEQBZSA-N -1 0 594.443 4.328 40 5 KIBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000097965457 553904793 /nfs/dbraw/zinc/90/47/93/553904793.db2.gz XLVYQSMYTYWGGK-YOKWNPFVSA-N -1 0 594.443 4.328 40 5 KIBBRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000097965458 553904753 /nfs/dbraw/zinc/90/47/53/553904753.db2.gz XLVYQSMYTYWGGK-NWKGEQBZSA-N -1 0 594.443 4.328 40 5 KIBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1 ZINC000098046013 554135176 /nfs/dbraw/zinc/13/51/76/554135176.db2.gz FVMDOKZVFGOTOU-HVCNVCAESA-N -1 0 602.405 4.028 40 5 KIBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1 ZINC000098046014 554135209 /nfs/dbraw/zinc/13/52/09/554135209.db2.gz FVMDOKZVFGOTOU-VJTSUQJLSA-N -1 0 602.405 4.028 40 5 KIBBRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000100007442 554178764 /nfs/dbraw/zinc/17/87/64/554178764.db2.gz COFPOGVDOUZMIT-UHFFFAOYSA-N -1 0 537.291 4.284 40 5 KIBBRM O=C([O-])c1cc(Br)cc(Br)c1NC(=S)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000100008023 554179293 /nfs/dbraw/zinc/17/92/93/554179293.db2.gz BAAQJHJKLIUOHL-SNAWJCMRSA-N -1 0 529.166 4.344 40 5 KIBBRM O=C([O-])c1cc(I)ccc1NC(=S)NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100008306 554179570 /nfs/dbraw/zinc/17/95/70/554179570.db2.gz GYOWNMSPJRAHRK-QHHAFSJGSA-N -1 0 531.715 4.077 40 5 KIBBRM Cc1c(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])cccc1[N+](=O)[O-] ZINC000100008574 554180004 /nfs/dbraw/zinc/18/00/04/554180004.db2.gz GZXQDJLOBHLOMQ-UHFFFAOYSA-N -1 0 517.155 4.253 40 5 KIBBRM CCOc1ccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000100008833 554180309 /nfs/dbraw/zinc/18/03/09/554180309.db2.gz IDHBLOZOXZRVHM-UHFFFAOYSA-N -1 0 547.181 4.344 40 5 KIBBRM Cc1ccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000100008952 554180303 /nfs/dbraw/zinc/18/03/03/554180303.db2.gz ZMWGUHWFBJZXSU-UHFFFAOYSA-N -1 0 517.155 4.253 40 5 KIBBRM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(I)c1OCc1ccccc1 ZINC000100166107 554236799 /nfs/dbraw/zinc/23/67/99/554236799.db2.gz ZIUYVJOLCQNGLV-BQYQJAHWSA-N -1 0 521.267 4.159 40 5 KIBBRM O=C(OCc1nnc(-c2ccccc2)o1)c1cc(-c2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])o2)ccc1Cl ZINC000100168964 554237930 /nfs/dbraw/zinc/23/79/30/554237930.db2.gz NSFQMQMBJZCXPG-JXMROGBWSA-N -1 0 561.894 4.462 40 5 KIBBRM CCOc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000100236615 554258530 /nfs/dbraw/zinc/25/85/30/554258530.db2.gz XCNPYPPSYSQUMO-RQZCQDPDSA-N -1 0 537.344 4.456 40 5 KIBBRM CCOc1ccc(C(=O)NC(=S)Nc2cc(Br)c([O-])c(Br)c2)cc1[N+](=O)[O-] ZINC000100311413 554300953 /nfs/dbraw/zinc/30/09/53/554300953.db2.gz CINDKSCJFSEYSG-UHFFFAOYSA-N -1 0 519.171 4.351 40 5 KIBBRM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OCc1ccccc1Cl ZINC000100378363 554361726 /nfs/dbraw/zinc/36/17/26/554361726.db2.gz SFNVSELWJAPMPT-VOTSOKGWSA-N -1 0 555.712 4.400 40 5 KIBBRM Cc1cc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)[O-])ccc1[N+](=O)[O-] ZINC000100948813 554536781 /nfs/dbraw/zinc/53/67/81/554536781.db2.gz RNVLQLYTKZZIDW-UHFFFAOYSA-N -1 0 517.155 4.253 40 5 KIBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000100955956 554539197 /nfs/dbraw/zinc/53/91/97/554539197.db2.gz XWHSXWMEZIYZPD-VVOOWDFBSA-N -1 0 594.443 4.328 40 5 KIBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3[O-])c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000100955958 554539217 /nfs/dbraw/zinc/53/92/17/554539217.db2.gz XWHSXWMEZIYZPD-JUTHHCEFSA-N -1 0 594.443 4.328 40 5 KIBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000100956140 554539245 /nfs/dbraw/zinc/53/92/45/554539245.db2.gz XLVYQSMYTYWGGK-VVOOWDFBSA-N -1 0 594.443 4.328 40 5 KIBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000100956142 554539131 /nfs/dbraw/zinc/53/91/31/554539131.db2.gz XLVYQSMYTYWGGK-JUTHHCEFSA-N -1 0 594.443 4.328 40 5 KIBBRM O=c1/c(=C\c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2)sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000100956998 554539902 /nfs/dbraw/zinc/53/99/02/554539902.db2.gz PBHGXBNQDOOHBR-LYRGBEMXSA-N -1 0 560.975 4.494 40 5 KIBBRM O=c1/c(=C\c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 ZINC000100956999 554539935 /nfs/dbraw/zinc/53/99/35/554539935.db2.gz PBHGXBNQDOOHBR-JGTYQCAFSA-N -1 0 560.975 4.494 40 5 KIBBRM COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3c2[O-])cc(C(=O)OC)c1 ZINC000100988480 554549183 /nfs/dbraw/zinc/54/91/83/554549183.db2.gz RZJXAWGZVYVLCP-UHFFFAOYSA-N -1 0 564.528 4.112 40 5 KIBBRM COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)c3ccccc3[N+](=O)[O-])c3ccccc3c2[O-])cc(C(=O)OC)c1 ZINC000100988482 554549195 /nfs/dbraw/zinc/54/91/95/554549195.db2.gz XTLSICCNAVALEP-UHFFFAOYSA-N -1 0 564.528 4.112 40 5 KIBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1 ZINC000101070445 554574607 /nfs/dbraw/zinc/57/46/07/554574607.db2.gz FVMDOKZVFGOTOU-ZKMPZPQNSA-N -1 0 602.405 4.028 40 5 KIBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1=2)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1 ZINC000101070448 554574644 /nfs/dbraw/zinc/57/46/44/554574644.db2.gz FVMDOKZVFGOTOU-PZUNEJSGSA-N -1 0 602.405 4.028 40 5 KIBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101076263 554577855 /nfs/dbraw/zinc/57/78/55/554577855.db2.gz MBMNHMNTGOJCPM-ZKMPZPQNSA-N -1 0 602.405 4.028 40 5 KIBBRM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(Br)cc3)c(=O)c1=2)N1N=C(c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101076264 554577864 /nfs/dbraw/zinc/57/78/64/554577864.db2.gz MBMNHMNTGOJCPM-PZUNEJSGSA-N -1 0 602.405 4.028 40 5 KIBBRM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OCc1ccccc1 ZINC000102577342 554971822 /nfs/dbraw/zinc/97/18/22/554971822.db2.gz YDXZDXDERPJIQF-HJWRWDBZSA-N -1 0 535.294 4.136 40 5 KIBBRM O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@]2(C(=O)Nc3ccc(Cl)cc32)N2CCC[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000102750874 555044230 /nfs/dbraw/zinc/04/42/30/555044230.db2.gz RPTKCNLFCBXWBF-OEZPAIJMSA-N -1 0 528.952 4.263 40 5 KIBBRM COc1cc([C@H]2c3c(O)n(-c4ccc(C)cc4C)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102767841 555055845 /nfs/dbraw/zinc/05/58/45/555055845.db2.gz RJBSDGADCGPIIN-DSNGMDLFSA-N -1 0 503.511 4.280 40 5 KIBBRM O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)C(=C([O-])c1ccncc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102933234 555160561 /nfs/dbraw/zinc/16/05/61/555160561.db2.gz KHVQTKNNPACEFM-LAUBAEHRSA-N -1 0 514.277 4.215 40 5 KIBBRM O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)C(=C([O-])c1ccncc1)[C@H]1OC(=O)c2ccccc21 ZINC000102933241 555160476 /nfs/dbraw/zinc/16/04/76/555160476.db2.gz KHVQTKNNPACEFM-UWJYYQICSA-N -1 0 514.277 4.215 40 5 KIBBRM O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)C(=C([O-])c1ccncc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102933246 555160543 /nfs/dbraw/zinc/16/05/43/555160543.db2.gz KHVQTKNNPACEFM-DYESRHJHSA-N -1 0 514.277 4.215 40 5 KIBBRM O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)C(=C([O-])c1ccncc1)[C@H]1OC(=O)c2ccccc21 ZINC000102933249 555160463 /nfs/dbraw/zinc/16/04/63/555160463.db2.gz KHVQTKNNPACEFM-UTKZUKDTSA-N -1 0 514.277 4.215 40 5 KIBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000103790387 555480074 /nfs/dbraw/zinc/48/00/74/555480074.db2.gz WDRTWGHCDXKNRD-VMOHIOPYSA-N -1 0 586.464 4.298 40 5 KIBBRM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(C(C)C)cc1 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COc1ccc(C(=O)[O-])cc1NC(=O)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1Br ZINC000211425350 571576292 /nfs/dbraw/zinc/57/62/92/571576292.db2.gz ZAERIZWFNBIDKW-GZTJUZNOSA-N -1 0 530.287 4.067 40 5 KIBBRM COc1cc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000215206664 571583733 /nfs/dbraw/zinc/58/37/33/571583733.db2.gz MYXMONSVZOAIBY-OVCLIPMQSA-N -1 0 512.281 4.150 40 5 KIBBRM O=C(Nc1nnc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)s1)c1ccc(Cl)cc1Cl ZINC000225424688 571791073 /nfs/dbraw/zinc/79/10/73/571791073.db2.gz QEIBLEHUZARFCJ-UHFFFAOYSA-N -1 0 508.752 4.460 40 5 KIBBRM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 ZINC000225786583 572068121 /nfs/dbraw/zinc/06/81/21/572068121.db2.gz WXVGYNMUWXDGIR-UHFFFAOYSA-N -1 0 505.961 4.482 40 5 KIBBRM COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl ZINC000225800304 572071102 /nfs/dbraw/zinc/07/11/02/572071102.db2.gz PZMHVOGAYCADES-UHFFFAOYSA-N -1 0 505.961 4.482 40 5 KIBBRM CN(CCc1ccccc1)c1ncc(C(=O)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c(Cc2cccc(Cl)c2)n1 ZINC000257341157 572319904 /nfs/dbraw/zinc/31/99/04/572319904.db2.gz ZJBNSVKZAHJZBM-UHFFFAOYSA-N -1 0 566.039 4.427 40 5 KIBBRM CCOc1cc([C@@H]2Nc3ccccc3-c3c(=O)[n-]c(SCc4ccccc4)n[n+]32)cc([N+](=O)[O-])c1[O-] ZINC000261361999 572103845 /nfs/dbraw/zinc/10/38/45/572103845.db2.gz BRRAIVUJEDWAAC-HSZRJFAPSA-O -1 0 504.548 4.414 40 5 KIBBRM CCOc1cc([C@H]2Nc3ccccc3-c3c(=O)[n-]c(SCc4ccccc4)n[n+]32)cc([N+](=O)[O-])c1[O-] ZINC000261362001 572103820 /nfs/dbraw/zinc/10/38/20/572103820.db2.gz BRRAIVUJEDWAAC-QHCPKHFHSA-O -1 0 504.548 4.414 40 5 KIBBRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)[O-])o1 ZINC000408631810 572288049 /nfs/dbraw/zinc/28/80/49/572288049.db2.gz GNRIUJUIEJCTJF-ODLFYWEKSA-N -1 0 518.935 4.361 40 5 KIBBRM CCn1c(S/C(=C/c2cc([N+](=O)[O-])cc(OC)c2OC)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633060 572289718 /nfs/dbraw/zinc/28/97/18/572289718.db2.gz LGKXJUNLXBQZLX-VXLYETTFSA-N -1 0 516.532 4.125 40 5 KIBBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)[O-])n[nH]1 ZINC000408633279 572289927 /nfs/dbraw/zinc/28/99/27/572289927.db2.gz XLOLOEMKTPHSOL-ODLFYWEKSA-N -1 0 517.951 4.096 40 5 KIBBRM O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000408637352 572294314 /nfs/dbraw/zinc/29/43/14/572294314.db2.gz IXBKDCUXCJTHSE-INIZCTEOSA-N -1 0 600.367 4.040 40 5 KIBBRM O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000408637353 572294321 /nfs/dbraw/zinc/29/43/21/572294321.db2.gz IXBKDCUXCJTHSE-MRXNPFEDSA-N -1 0 600.367 4.040 40 5 KIBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000408767404 1064287705 /nfs/dbraw/zinc/28/77/05/1064287705.db2.gz XBXMEEKKYDDATM-ARLGEPFESA-N -1 0 666.506 4.329 40 5 KIBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000408767405 1064288467 /nfs/dbraw/zinc/28/84/67/1064288467.db2.gz XBXMEEKKYDDATM-SCRHHBKZSA-N -1 0 666.506 4.329 40 5 KIBBRM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3[O-])c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000408774843 1064290798 /nfs/dbraw/zinc/29/07/98/1064290798.db2.gz DEOZDNGIGJFYTI-DNQIBQKISA-N -1 0 624.444 4.451 40 5 KIBBRM CN(CCc1ccccc1)c1ncc(C(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(Cc2cccc(Cl)c2)n1 ZINC000585265290 1064277455 /nfs/dbraw/zinc/27/74/55/1064277455.db2.gz HDMUDOKBSSGHST-UHFFFAOYSA-N -1 0 566.039 4.427 40 5 KIBBRM O=C([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cnc(N2CCc3ccccc3C2)nc1COc1ccc(Cl)cc1 ZINC000585265807 1064277563 /nfs/dbraw/zinc/27/75/63/1064277563.db2.gz VBNXVBKLQHEFBJ-UHFFFAOYSA-N -1 0 580.022 4.299 40 5 KIBBRM