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+](=O)[O-])cc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000101139070 1069699608 /nfs/dbraw/zinc/69/96/08/1069699608.db2.gz USCLVBITRGLKPM-UHFFFAOYSA-N -2 0 511.538 5.183 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423083 1069717476 /nfs/dbraw/zinc/71/74/76/1069717476.db2.gz RUNNNURVNLQHNQ-UHFFFAOYSA-N -2 0 575.625 7.051 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)[C@H]1C=CC=C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408737806 1071613124 /nfs/dbraw/zinc/61/31/24/1071613124.db2.gz XSJUQGXPLKDHTM-WUFINQPMSA-N -2 0 603.635 6.094 40 5 KKBBRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409374108 1072640468 /nfs/dbraw/zinc/64/04/68/1072640468.db2.gz XOLCFFFJPJUUKX-UHFFFAOYSA-N -2 0 696.558 7.933 40 5 KKBBRL O=C([O-])c1cc(NC(=O)c2cc(Sc3ccccc3[N+](=O)[O-])c3ccccc3c2[O-])cc(C(=O)[O-])c1 ZINC000016525381 553567167 /nfs/dbraw/zinc/56/71/67/553567167.db2.gz LJNZTNAJQOXXLY-UHFFFAOYSA-N -3 0 504.476 5.254 40 5 KKBBRL O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1-c1c2ccc([O-])cc2oc2cc(=O)ccc1-2 ZINC000095862964 553714078 /nfs/dbraw/zinc/71/40/78/553714078.db2.gz MQGBYISSPZLIEZ-UHFFFAOYSA-N -2 0 647.895 7.019 40 5 KKBBRL Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(/C=C/c1ccccc1)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000100150494 554231266 /nfs/dbraw/zinc/23/12/66/554231266.db2.gz QKWDBGNTYXBGKI-CAOOACKPSA-N -2 0 552.547 5.748 40 5 KKBBRL Cc1c2cc3nc(cc4nc(cc5[nH]c(cc([nH]2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c([C@@H](C)O)c4C)c([C@@H](C)O)c3C ZINC000100425469 554386579 /nfs/dbraw/zinc/38/65/79/554386579.db2.gz GATIRTLNRJTHMO-WOJBJXKFSA-N -2 0 598.700 6.245 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000059662992 554420945 /nfs/dbraw/zinc/42/09/45/554420945.db2.gz YRGNNBWEALFYLI-CMKKOEAFSA-N -2 0 625.645 5.410 40 5 KKBBRL CCOc1ccc(/N=c2/ccc3c(-c4c(Cl)ccc(Cl)c4C(=O)[O-])c4ccc(Nc5ccc(OCC)cc5S(=O)(=O)[O-])cc4oc-3c2)cc1 ZINC000150386633 571469365 /nfs/dbraw/zinc/46/93/65/571469365.db2.gz TVKRGBVJWKTJJB-XFDYYPNTSA-N -2 0 719.599 9.230 40 5 KKBBRL CO[C@H](C)c1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@H](C)O ZINC000299754510 572133447 /nfs/dbraw/zinc/13/34/47/572133447.db2.gz BEZGXBMGGVINBF-LEWJYISDSA-N -2 0 612.727 6.899 40 5 KKBBRL COc1ccc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[n-]n(-c4ccccc4)c3=O)o2)c([N+](=O)[O-])c1 ZINC000108423085 1069717812 /nfs/dbraw/zinc/71/78/12/1069717812.db2.gz OCYQMUNMDGRUQX-UHFFFAOYSA-N -2 0 577.597 6.443 40 5 KKBBRL O=S(=O)([O-])c1cccc2c1-c1nc3[nH]c(nc4[nH]c(nc5nc(nc-2n1)-c1cccc(S(=O)(=O)[O-])c1-5)c1ccccc14)c1ccccc13 ZINC000208051715 1069725206 /nfs/dbraw/zinc/72/52/06/1069725206.db2.gz JFDHZDCTJQMRBB-UHFFFAOYSA-N -2 0 674.680 5.363 40 5 KKBBRL CCOCc1cc2sc3cc(COCC)cc(sc4cc(COCC)cc(sc5cc(COCC)cc(sc(c1)c2[O-])c5O)c4O)c3[O-] ZINC000409421904 1069814045 /nfs/dbraw/zinc/81/40/45/1069814045.db2.gz ISIVGJZLMJGWGI-UHFFFAOYSA-N -2 0 728.976 10.325 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccccc3[N+](=O)[O-])o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409373452 1070896949 /nfs/dbraw/zinc/89/69/49/1070896949.db2.gz TVYXJHRFUCFFNU-UHFFFAOYSA-N -2 0 547.571 6.843 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)[C@@H]1C=CC=C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408737802 1071613108 /nfs/dbraw/zinc/61/31/08/1071613108.db2.gz XSJUQGXPLKDHTM-VSGBNLITSA-N -2 0 603.635 6.094 40 5 KKBBRL O=C([O-])c1ccc(CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4C(=O)[O-])cc3s2)cc1 ZINC000408750187 1071678291 /nfs/dbraw/zinc/67/82/91/1071678291.db2.gz LIUOLMLHHTYUQQ-UHFFFAOYSA-N -2 0 509.521 5.146 40 5 KKBBRL CSc1ccc(-c2cc(C(=O)[O-])c3cc4c(cc3n2)nc(-c2ccc(SC)cc2)cc4C(=O)[O-])cc1 ZINC000016248775 553557695 /nfs/dbraw/zinc/55/76/95/553557695.db2.gz DRAOSWTVNNWPQR-UHFFFAOYSA-N -2 0 512.612 6.957 40 5 KKBBRL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccc([N+](=O)[O-])cc1 ZINC000016292768 553559226 /nfs/dbraw/zinc/55/92/26/553559226.db2.gz IHHQXWNDVVPVIP-ZVBBVAIHSA-N -2 0 509.566 5.373 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000059662984 554420962 /nfs/dbraw/zinc/42/09/62/554420962.db2.gz YRGNNBWEALFYLI-KQDQWFAOSA-N -2 0 625.645 5.410 40 5 KKBBRL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccc([N+](=O)[O-])cc1 ZINC000248097013 572253651 /nfs/dbraw/zinc/25/36/51/572253651.db2.gz IHHQXWNDVVPVIP-UQWUFBTJSA-N -2 0 509.566 5.373 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cc([N+](=O)[O-])cc(Br)c1[O-] ZINC000108423151 1069718527 /nfs/dbraw/zinc/71/85/27/1069718527.db2.gz RBBLUODDHRQDTK-UHFFFAOYSA-N -3 0 576.407 5.643 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409370766 1070893805 /nfs/dbraw/zinc/89/38/05/1070893805.db2.gz DFXKRYJTORNTOZ-UHFFFAOYSA-N -2 0 561.598 7.152 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)cc1 ZINC000409369637 1072657938 /nfs/dbraw/zinc/65/79/38/1072657938.db2.gz SYNCPQUDYIQUID-UHFFFAOYSA-N -2 0 839.428 8.371 40 5 KKBBRL CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C)c6CC)c(C)c5c(=O)c4C(=O)[O-])[C@H](CCC(=O)[O-])[C@@H]3C ZINC000004428315 552460901 /nfs/dbraw/zinc/46/09/01/552460901.db2.gz LBTSOAOHYOZENH-QWMYNDFQSA-N -2 0 578.669 6.840 40 5 KKBBRL O=c1c2c([O-])c3c(ccc4cc5ccccc5cc34)n2c(=O)c2c([O-])c3c(ccc4cc5ccccc5cc34)n21 ZINC000100368903 554354943 /nfs/dbraw/zinc/35/49/43/554354943.db2.gz CMYSPKZQUACNKY-KYJUHHDHSA-N -2 0 518.528 5.809 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423475 1069721900 /nfs/dbraw/zinc/72/19/00/1069721900.db2.gz QTNHCRPQGDQSAP-UHFFFAOYSA-N -2 0 561.598 6.743 40 5 KKBBRL Cc1c2cc3[nH]c(cc4[nH]c(cc5nc(cc(n2)c1[C@@H](C)O)cc5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@@H](C)O ZINC000584578189 1071295545 /nfs/dbraw/zinc/29/55/45/1071295545.db2.gz RJYMQKIWJJWLPU-RTBURBONSA-N -2 0 584.673 5.936 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)[C@@H]1C=CC=C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408737796 1071613208 /nfs/dbraw/zinc/61/32/08/1071613208.db2.gz XSJUQGXPLKDHTM-IZLXSDGUSA-N -2 0 603.635 6.094 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409370771 1072651872 /nfs/dbraw/zinc/65/18/72/1072651872.db2.gz DSPOAJQQXCYKRF-UHFFFAOYSA-N -2 0 547.571 6.843 40 5 KKBBRL Cc1cccc(/N=c2/ccc3c(-c4ccccc4C(=O)[O-])c4ccc(Nc5ccc(S(=O)(=O)[O-])cc5C)cc4oc-3c2)c1 ZINC000004235525 552451588 /nfs/dbraw/zinc/45/15/88/552451588.db2.gz JTZASYYVYRBIFY-NHYZDEDTSA-N -2 0 590.657 7.742 40 5 KKBBRL Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[n-]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000008426233 553018002 /nfs/dbraw/zinc/01/80/02/553018002.db2.gz RQAQYGIIOXPHEP-ULJKERAFSA-N -2 0 679.740 6.414 40 5 KKBBRL Cc1cc(C)c(/N=c2\ccc3c(-c4ccccc4C(=O)[O-])c4ccc(Nc5c(C)cc(C)c(S(=O)(=O)[O-])c5C)cc4oc-3c2)c(C)c1 ZINC000095100251 553698274 /nfs/dbraw/zinc/69/82/74/553698274.db2.gz ISSIHHYZVSBUQK-JBFMKSPFSA-N -2 0 646.765 8.976 40 5 KKBBRL O=c1c2c([O-])c3c(ccc4cc5ccccc5cc34)n2c(=O)c2c([O-])c3c(ccc4cc5ccccc5cc34)n21 ZINC000100368913 554354892 /nfs/dbraw/zinc/35/48/92/554354892.db2.gz CMYSPKZQUACNKY-LOYHVIPDSA-N -2 0 518.528 5.809 40 5 KKBBRL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000100922645 554522573 /nfs/dbraw/zinc/52/25/73/554522573.db2.gz IZAQEVNAVAZTDD-CLJLJLNGSA-N -2 0 509.566 5.373 40 5 KKBBRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1[N+](=O)[O-] ZINC000101620424 554809124 /nfs/dbraw/zinc/80/91/24/554809124.db2.gz NJQIKEFTLKDBRK-VWLOTQADSA-N -2 0 550.402 6.069 40 5 KKBBRL Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O)c1ccc(N(C)C)cc1 ZINC000103762236 555471604 /nfs/dbraw/zinc/47/16/04/555471604.db2.gz GDQVJADSMZICLT-UHFFFAOYSA-N -2 0 569.578 5.149 40 5 KKBBRL CO[C@H](C)c1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@@H](C)O ZINC000299754511 572133591 /nfs/dbraw/zinc/13/35/91/572133591.db2.gz BEZGXBMGGVINBF-NHCUHLMSSA-N -2 0 612.727 6.899 40 5 KKBBRL CCN(CC)c1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] ZINC000108423182 1069718605 /nfs/dbraw/zinc/71/86/05/1069718605.db2.gz WZDYNCAXGTYAMA-UHFFFAOYSA-N -2 0 552.635 6.021 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(N(C)C)c([N+](=O)[O-])c1 ZINC000108423176 1069718695 /nfs/dbraw/zinc/71/86/95/1069718695.db2.gz KJMYYWYOGHMDLU-UHFFFAOYSA-N -2 0 524.581 5.240 40 5 KKBBRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408983175 1071519595 /nfs/dbraw/zinc/51/95/95/1071519595.db2.gz FVVFHCFRZNNNNF-UHFFFAOYSA-N -2 0 645.672 6.792 40 5 KKBBRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408988779 1071602576 /nfs/dbraw/zinc/60/25/76/1071602576.db2.gz ROKOENIHHNMFQM-UHFFFAOYSA-N -2 0 631.645 6.402 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)[C@H]1C=CC=C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408737799 1071613088 /nfs/dbraw/zinc/61/30/88/1071613088.db2.gz XSJUQGXPLKDHTM-NSOVKSMOSA-N -2 0 603.635 6.094 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409372884 1072643963 /nfs/dbraw/zinc/64/39/63/1072643963.db2.gz RUPBMHVWYHCHHN-UHFFFAOYSA-N -2 0 582.016 7.497 40 5 KKBBRL COc1ccc([N-]S(=O)(=O)c2ccc3oc4ccc(S(=O)(=O)[N-]c5ccc(OC)cc5[N+](=O)[O-])cc4c3c2)c([N+](=O)[O-])c1 ZINC000409227417 1073031598 /nfs/dbraw/zinc/03/15/98/1073031598.db2.gz ZXKOOYXQJGVREA-UHFFFAOYSA-N -2 0 628.597 5.021 40 5 KKBBRL O=C([O-])c1cc(-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c(C(=O)[O-])c2)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003142723 552294866 /nfs/dbraw/zinc/29/48/66/552294866.db2.gz YOSBSCQDEDMVQL-UHFFFAOYSA-N -2 0 570.470 5.071 40 5 KKBBRL O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccc3oc4ccc(S(=O)(=O)[N-]c5cccc([N+](=O)[O-])c5)cc4c3c2)c1 ZINC000005942035 552514376 /nfs/dbraw/zinc/51/43/76/552514376.db2.gz SRIRPKZSMVUODX-UHFFFAOYSA-N -2 0 568.545 5.004 40 5 KKBBRL COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)CCCCCCCCCCCCS(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1OC ZINC000100921935 554521769 /nfs/dbraw/zinc/52/17/69/554521769.db2.gz FZPNPKXBLNMCBD-UHFFFAOYSA-N -2 0 630.742 5.605 40 5 KKBBRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1[N+](=O)[O-] ZINC000101620421 554809162 /nfs/dbraw/zinc/80/91/62/554809162.db2.gz NJQIKEFTLKDBRK-RUZDIDTESA-N -2 0 550.402 6.069 40 5 KKBBRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000101621099 554809289 /nfs/dbraw/zinc/80/92/89/554809289.db2.gz LWJCBELZWCNVHJ-VWLOTQADSA-N -2 0 550.402 6.069 40 5 KKBBRL CCCCCCOc1ccc(C(c2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1 ZINC000150363249 571464254 /nfs/dbraw/zinc/46/42/54/571464254.db2.gz YZJWBLOKKSLBFP-UHFFFAOYSA-N -2 0 750.812 9.759 40 5 KKBBRL CO[C@@H](C)c1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@@H](C)O ZINC000299754512 572133474 /nfs/dbraw/zinc/13/34/74/572133474.db2.gz BEZGXBMGGVINBF-RTWAWAEBSA-N -2 0 612.727 6.899 40 5 KKBBRL CO[C@@H](C)c1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@H](C)O ZINC000299754513 572133637 /nfs/dbraw/zinc/13/36/37/572133637.db2.gz BEZGXBMGGVINBF-SFTDATJTSA-N -2 0 612.727 6.899 40 5 KKBBRL CCn1c(S/C(=C\c2cc(I)c([O-])c([N+](=O)[O-])c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633308 572289969 /nfs/dbraw/zinc/28/99/69/572289969.db2.gz JUWHGXAHSLVPQP-DHDCSXOGSA-N -2 0 572.768 5.055 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423484 1069722018 /nfs/dbraw/zinc/72/20/18/1069722018.db2.gz BFSXXWSWWVTKNL-UHFFFAOYSA-N -2 0 561.598 6.743 40 5 KKBBRL CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409339429 1072475834 /nfs/dbraw/zinc/47/58/34/1072475834.db2.gz VNCXRGVXXHMPSO-YWEYNIOJSA-N -2 0 508.365 5.084 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc(F)cc3[N+](=O)[O-])o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409369695 1072657972 /nfs/dbraw/zinc/65/79/72/1072657972.db2.gz WAEREXYQALOVMJ-UHFFFAOYSA-N -2 0 565.561 6.982 40 5 KKBBRL O=C([O-])c1ccccc1-c1c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2oc2c/c(=N/c3ccccc3)ccc1-2 ZINC000004366239 552458388 /nfs/dbraw/zinc/45/83/88/552458388.db2.gz GWMRYULFIJVZCV-STKMKYKTSA-N -2 0 562.603 7.126 40 5 KKBBRL Cc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c(C)c4[C@@H]1C[C@@H]1C(=O)[O-])c(C)c3[C@@H]1C[C@@H]1C(=O)[O-] ZINC000004778076 552481628 /nfs/dbraw/zinc/48/16/28/552481628.db2.gz RFOCRCFQHYNRDE-LWSSLDFYSA-N -4 0 678.742 6.514 40 5 KKBBRL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000016292761 553559242 /nfs/dbraw/zinc/55/92/42/553559242.db2.gz YJYOGLFWUVHCQS-ZVBBVAIHSA-N -3 0 525.565 5.079 40 5 KKBBRL CCOc1ccc(/N=c2\ccc3c(-c4c(Cl)ccc(Cl)c4C(=O)[O-])c4ccc(Nc5ccc(OCC)cc5S(=O)(=O)[O-])cc4oc-3c2)cc1 ZINC000095100252 553698189 /nfs/dbraw/zinc/69/81/89/553698189.db2.gz TVKRGBVJWKTJJB-LALXJTNGSA-N -2 0 719.599 9.230 40 5 KKBBRL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000100930843 554527157 /nfs/dbraw/zinc/52/71/57/554527157.db2.gz JJFZXDSDHSNMCQ-VSGBNLITSA-N -2 0 537.620 5.990 40 5 KKBBRL O=C([O-])c1cc(-c2ccc3c(c2)OCCO3)nc2cc3nc(-c4ccc5c(c4)OCCO5)cc(C(=O)[O-])c3cc21 ZINC000100954304 554538612 /nfs/dbraw/zinc/53/86/12/554538612.db2.gz NPQDYNFKZWXDLO-UHFFFAOYSA-N -2 0 536.496 5.056 40 5 KKBBRL O=c1c(C(c2c(=O)n(-c3nc(-c4ccc(Br)cc4)cs3)[n-]c2-c2ccccc2)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccc(Br)cc2)cs1 ZINC000150340251 571457715 /nfs/dbraw/zinc/45/77/15/571457715.db2.gz STLHCRWWMCXUDD-SCGMLGLWSA-N -2 0 929.676 10.585 40 5 KKBBRL CCCOc1c2cc([N+](=O)[O-])cc1Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1[O-])C2 ZINC000409422054 1069814271 /nfs/dbraw/zinc/81/42/71/1069814271.db2.gz OWZHYENGXZQMGR-UHFFFAOYSA-N -2 0 699.757 8.374 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000409369618 1070893332 /nfs/dbraw/zinc/89/33/32/1070893332.db2.gz RUGYGINKPYVWJP-UHFFFAOYSA-N -2 0 587.636 7.162 40 5 KKBBRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409374203 1072639169 /nfs/dbraw/zinc/63/91/69/1072639169.db2.gz YQOSYESWNCGKAD-UHFFFAOYSA-N -2 0 710.585 8.323 40 5 KKBBRL CCn1c(S/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634406 195480267 /nfs/dbraw/zinc/48/02/67/195480267.db2.gz QUHFJEVYJPFTNC-NVNXTCNLSA-N -2 0 525.768 5.213 40 5 KKBBRL C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3C=C ZINC000100235333 554258099 /nfs/dbraw/zinc/25/80/99/554258099.db2.gz OXTIQTUKEUGAPP-UHFFFAOYSA-N -2 0 562.670 7.424 40 5 in-vitro KKBBRL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000100930841 554527179 /nfs/dbraw/zinc/52/71/79/554527179.db2.gz JJFZXDSDHSNMCQ-ULJKERAFSA-N -2 0 537.620 5.990 40 5 KKBBRL C=Cc1c(C)c2cc3nc(c(CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C ZINC000067957558 554538132 /nfs/dbraw/zinc/53/81/32/554538132.db2.gz VSEIDZLLWQQJGK-BRXYURPTSA-N -4 0 711.772 5.760 40 5 investigational KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000108423190 1069719263 /nfs/dbraw/zinc/71/92/63/1069719263.db2.gz HGDIMXUFLIKKPT-UHFFFAOYSA-N -2 0 566.618 5.011 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409372174 1069806873 /nfs/dbraw/zinc/80/68/73/1069806873.db2.gz LWLSMDJPYJRKQU-UHFFFAOYSA-N -2 0 547.571 6.843 40 5 KKBBRL CC(=O)OCc1cc2sc3cc(COC(C)=O)cc(sc4cc(COC(C)=O)cc(sc5cc(COC(C)=O)cc(sc(c1)c2[O-])c5O)c4O)c3[O-] ZINC000409422103 1069814722 /nfs/dbraw/zinc/81/47/22/1069814722.db2.gz SFNIIORKVSYQPQ-UHFFFAOYSA-N -2 0 784.908 8.431 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)[C@@H]1C=CC=C(OC(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000408737382 1071615451 /nfs/dbraw/zinc/61/54/51/1071615451.db2.gz NMBWZBNULBTCGG-XMMPIXPASA-N -2 0 603.635 6.443 40 5 KKBBRL COc1cc([N+](=O)[O-])ccc1-c1ccc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)o1 ZINC000409372667 1072644515 /nfs/dbraw/zinc/64/45/15/1072644515.db2.gz PBLUDUZMUAEQGR-UHFFFAOYSA-N -2 0 577.597 6.852 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1 ZINC000409369102 1072661012 /nfs/dbraw/zinc/66/10/12/1072661012.db2.gz CJBXNHZRGNQDKN-UHFFFAOYSA-N -2 0 745.428 8.687 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409367492 1072670343 /nfs/dbraw/zinc/67/03/43/1072670343.db2.gz BTMXWFMRKSJRLI-UHFFFAOYSA-N -2 0 561.598 7.152 40 5 KKBBRL COc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)CCCCCCCCCCCCS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1OC ZINC000100921933 554521715 /nfs/dbraw/zinc/52/17/15/554521715.db2.gz WOGMIZJGRGKLSV-UHFFFAOYSA-N -2 0 630.742 5.605 40 5 KKBBRL CCSc1c(-c2ccccc2)nc2cc3nc(-c4ccccc4)c(SCC)c(C(=O)[O-])c3cc2c1C(=O)[O-] ZINC000100954298 554538657 /nfs/dbraw/zinc/53/86/57/554538657.db2.gz MFKPOKSHXDNYOX-UHFFFAOYSA-N -2 0 540.666 7.737 40 5 KKBBRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)c1 ZINC000224788049 571617196 /nfs/dbraw/zinc/61/71/96/571617196.db2.gz PWJTUMXQRQUMFK-WDYNHAJCSA-N -2 0 638.683 6.975 40 5 KKBBRL CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)N1c2ccccc2Sc2ccccc21 ZINC000408606841 572275053 /nfs/dbraw/zinc/27/50/53/572275053.db2.gz RESLQZMZADCAHL-WYMLVPIESA-N -2 0 558.572 5.573 40 5 KKBBRL Cc1c2cc3[nH]c(cc4[nH]c(cc5nc(cc(n2)c1[C@@H](C)O)cc5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@H](C)O ZINC000584578182 1071295284 /nfs/dbraw/zinc/29/52/84/1071295284.db2.gz RJYMQKIWJJWLPU-MOPGFXCFSA-N -2 0 584.673 5.936 40 5 KKBBRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409368833 1072663121 /nfs/dbraw/zinc/66/31/21/1072663121.db2.gz OWHJJEGDFKYWME-UHFFFAOYSA-N -2 0 757.585 8.166 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409368121 1072667222 /nfs/dbraw/zinc/66/72/22/1072667222.db2.gz RZIRZCIYWMWACW-UHFFFAOYSA-N -2 0 582.016 7.497 40 5 KKBBRL O=C([O-])c1cc(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)c(C(=O)[O-])c2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000003142731 552294879 /nfs/dbraw/zinc/29/48/79/552294879.db2.gz WBQVJQCNVCKIKM-UHFFFAOYSA-N -2 0 570.470 5.071 40 5 KKBBRL O=C1OC2(c3ccccc31)c1cc([N+](=O)[O-])c([O-])c(Br)c1Oc1c(Br)c([O-])c([N+](=O)[O-])cc12 ZINC000003861502 552420806 /nfs/dbraw/zinc/42/08/06/552420806.db2.gz ZBQZBWKNGDEDOA-UHFFFAOYSA-N -2 0 580.097 5.007 40 5 in-vitro KKBBRL O=C([O-])c1ccccc1-c1c2ccc([O-])c(I)c2oc2c(I)c(=O)ccc1-2 ZINC000004404179 552459580 /nfs/dbraw/zinc/45/95/80/552459580.db2.gz ZSRQKMRGZAXRSM-UHFFFAOYSA-N -2 0 584.103 5.178 40 5 in-vitro KKBBRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000101621094 554809326 /nfs/dbraw/zinc/80/93/26/554809326.db2.gz LWJCBELZWCNVHJ-RUZDIDTESA-N -2 0 550.402 6.069 40 5 KKBBRL Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O)c1ccccc1 ZINC000103762220 555471580 /nfs/dbraw/zinc/47/15/80/555471580.db2.gz TZYJGZYVPQAAKP-UHFFFAOYSA-N -2 0 526.509 5.083 40 5 KKBBRL O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000150385949 571469044 /nfs/dbraw/zinc/46/90/44/571469044.db2.gz WEKDMJXWTVFXRV-UHFFFAOYSA-N -2 0 617.826 5.301 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000108423164 1069718418 /nfs/dbraw/zinc/71/84/18/1069718418.db2.gz NGLHBKHTYXSBLV-UHFFFAOYSA-N -2 0 515.957 5.828 40 5 KKBBRL COc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] ZINC000108423440 1069721305 /nfs/dbraw/zinc/72/13/05/1069721305.db2.gz YMVZGXFRRVNBRJ-UHFFFAOYSA-N -2 0 511.538 5.183 40 5 KKBBRL Cc1c2cc3[nH]c(cc4[nH]c(cc5nc(cc(n2)c1[C@H](C)O)cc5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@@H](C)O ZINC000584578188 1071295335 /nfs/dbraw/zinc/29/53/35/1071295335.db2.gz RJYMQKIWJJWLPU-RBUKOAKNSA-N -2 0 584.673 5.936 40 5 KKBBRL CCn1c(S/C(=C\c2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408635108 195483310 /nfs/dbraw/zinc/48/33/10/195483310.db2.gz YVZDVMWEWGVAQS-DHDCSXOGSA-N -2 0 525.768 5.213 40 5 KKBBRL O=C([O-])c1ccc(Oc2cccc(NC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)c2)cc1C(=O)[O-] ZINC000003142786 552295061 /nfs/dbraw/zinc/29/50/61/552295061.db2.gz OBTIVWLCRFMHMC-UHFFFAOYSA-N -2 0 514.446 5.828 40 5 KKBBRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccc([N+](=O)[O-])cc1 ZINC000102835923 555079899 /nfs/dbraw/zinc/07/98/99/555079899.db2.gz CDLQSCLUQYLFRN-VWLOTQADSA-N -2 0 550.402 6.069 40 5 KKBBRL O=C([O-])c1ccccc1-c1c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2oc2c/c(=N\c3ccccc3)ccc1-2 ZINC000104179515 571375990 /nfs/dbraw/zinc/37/59/90/571375990.db2.gz GWMRYULFIJVZCV-NVMPUMLXSA-N -2 0 562.603 7.126 40 5 KKBBRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)c1 ZINC000224788138 571617192 /nfs/dbraw/zinc/61/71/92/571617192.db2.gz PWJTUMXQRQUMFK-VMPREFPWSA-N -2 0 638.683 6.975 40 5 KKBBRL CCn1c(S/C(=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632649 572289147 /nfs/dbraw/zinc/28/91/47/572289147.db2.gz GIUFHZDYORXZMN-NVNXTCNLSA-N -2 0 525.768 5.213 40 5 KKBBRL CCc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] ZINC000108423170 1069718481 /nfs/dbraw/zinc/71/84/81/1069718481.db2.gz HCOAGXZBQIDWPZ-UHFFFAOYSA-N -2 0 509.566 5.737 40 5 KKBBRL CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000408984753 1071505234 /nfs/dbraw/zinc/50/52/34/1071505234.db2.gz JVVRCNKVZDXFJE-UHFFFAOYSA-N -2 0 645.672 6.792 40 5 KKBBRL COc1ccc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1[N+](=O)[O-] ZINC000409367636 1072669967 /nfs/dbraw/zinc/66/99/67/1072669967.db2.gz GSPAMZYYNSOUOM-UHFFFAOYSA-N -2 0 511.538 5.592 40 5 KKBBRL O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccc3oc4ccc(S(=O)(=O)[N-]c5ccc([N+](=O)[O-])cc5)cc4c3c2)cc1 ZINC000005942052 552514421 /nfs/dbraw/zinc/51/44/21/552514421.db2.gz GOKCSDKPBISOCO-UHFFFAOYSA-N -2 0 568.545 5.004 40 5 KKBBRL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000016292779 553559196 /nfs/dbraw/zinc/55/91/96/553559196.db2.gz IZAQEVNAVAZTDD-ZVBBVAIHSA-N -2 0 509.566 5.373 40 5 KKBBRL O=c1c2c([O-])c3c(ccc4cc5ccccc5cc34)n2c(=O)c2c([O-])c3c(ccc4cc5ccccc5cc34)n21 ZINC000100368909 554354916 /nfs/dbraw/zinc/35/49/16/554354916.db2.gz CMYSPKZQUACNKY-RNPORBBMSA-N -2 0 518.528 5.809 40 5 KKBBRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)c1 ZINC000224788091 571617148 /nfs/dbraw/zinc/61/71/48/571617148.db2.gz PWJTUMXQRQUMFK-URLMMPGGSA-N -2 0 638.683 6.975 40 5 KKBBRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)o2)c1 ZINC000224788003 571617153 /nfs/dbraw/zinc/61/71/53/571617153.db2.gz PWJTUMXQRQUMFK-FQLXRVMXSA-N -2 0 638.683 6.975 40 5 KKBBRL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000248150119 572255604 /nfs/dbraw/zinc/25/56/04/572255604.db2.gz JJFZXDSDHSNMCQ-WLNZHLEZSA-N -2 0 537.620 5.990 40 5 KKBBRL CCCOc1c2cccc1Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cccc(c1OCCC)Cc1cc(C=O)cc(c1[O-])C2 ZINC000409421908 1069813953 /nfs/dbraw/zinc/81/39/53/1069813953.db2.gz IZGWXTYUWQNBNT-UHFFFAOYSA-N -2 0 581.665 7.073 40 5 KKBBRL Cc1c2cc3[nH]c(cc4[nH]c(cc5nc(cc(n2)c1[C@H](C)O)cc5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@H](C)O ZINC000584578187 1071295682 /nfs/dbraw/zinc/29/56/82/1071295682.db2.gz RJYMQKIWJJWLPU-OALUTQOASA-N -2 0 584.673 5.936 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409369611 1072657325 /nfs/dbraw/zinc/65/73/25/1072657325.db2.gz RFIIISFGLSHIRZ-UHFFFAOYSA-N -2 0 582.016 7.497 40 5 KKBBRL O=c1c(C(c2c(=O)n(-c3nc(-c4ccc(Br)cc4)cs3)[n-]c2-c2ccccc2)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccc(Br)cc2)cs1 ZINC001547139850 1073189478 /nfs/dbraw/zinc/18/94/78/1073189478.db2.gz STLHCRWWMCXUDD-VIGQZIKWSA-N -2 0 929.676 10.585 40 5 KKBBRL O=[N+]([O-])c1cc(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c([N+](=O)[O-])c2)ccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000150387064 571469670 /nfs/dbraw/zinc/46/96/70/571469670.db2.gz VRMDMEFDOXDSOI-UHFFFAOYSA-N -2 0 687.517 5.244 40 5 KKBBRL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000248099042 572253545 /nfs/dbraw/zinc/25/35/45/572253545.db2.gz IZAQEVNAVAZTDD-UQWUFBTJSA-N -2 0 509.566 5.373 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1 ZINC000409371137 1070894741 /nfs/dbraw/zinc/89/47/41/1070894741.db2.gz FQTHXSOIMCRCNA-UHFFFAOYSA-N -2 0 666.532 7.925 40 5 KKBBRL COc1cc(OC)c([N+](=O)[O-])cc1C(c1c(=O)[nH][n-]c1-c1ccc(C)cc1)c1c(=O)[nH][n-]c1-c1ccc(C)cc1 ZINC000409374012 1072639833 /nfs/dbraw/zinc/63/98/33/1072639833.db2.gz WSUHBLCQHZXVEC-UHFFFAOYSA-N -2 0 541.564 5.600 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000409373186 1072642929 /nfs/dbraw/zinc/64/29/29/1072642929.db2.gz SBFWKZSDQDDKGY-UHFFFAOYSA-N -2 0 618.606 7.284 40 5 KKBBRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409367549 1072668818 /nfs/dbraw/zinc/66/88/18/1072668818.db2.gz FDPLADIRKVNNJX-UHFFFAOYSA-N -2 0 617.662 7.171 40 5 KKBBRL COc1ccc(-c2ccc(C(c3c(=O)[nH][n-]c3-c3ccc(C)cc3)c3c(=O)[nH][n-]c3-c3ccc(C)cc3)o2)c([N+](=O)[O-])c1 ZINC000409367810 1072668876 /nfs/dbraw/zinc/66/88/76/1072668876.db2.gz LMZVNHLXWPHVRE-UHFFFAOYSA-N -2 0 577.597 6.852 40 5 KKBBRL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000016292778 553559210 /nfs/dbraw/zinc/55/92/10/553559210.db2.gz IZAQEVNAVAZTDD-UIOOFZCWSA-N -2 0 509.566 5.373 40 5 KKBBRL Cc1c2cc3nc(cc4nc(cc5[nH]c(cc([nH]2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c([C@@H](C)O)c4C)c([C@@H](C)O)c3C ZINC000018163300 553606480 /nfs/dbraw/zinc/60/64/80/553606480.db2.gz KFKRXESVMDBTNQ-WOJBJXKFSA-N -2 0 598.700 6.245 40 5 in-vitro KKBBRL O=C([O-])c1ccc(CSc2nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C(=O)[O-])cc3s2)cc1 ZINC000408749837 1071680519 /nfs/dbraw/zinc/68/05/19/1071680519.db2.gz JJAQEVDLOGJQNS-UHFFFAOYSA-N -2 0 509.521 5.146 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000409372544 1072645056 /nfs/dbraw/zinc/64/50/56/1072645056.db2.gz MIAIZIXZFJWBAD-UHFFFAOYSA-N -2 0 525.521 5.312 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409369581 1072658528 /nfs/dbraw/zinc/65/85/28/1072658528.db2.gz PRNQONIYNQCXNP-UHFFFAOYSA-N -2 0 626.467 7.606 40 5 KKBBRL CCOc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409369229 1072659749 /nfs/dbraw/zinc/65/97/49/1072659749.db2.gz ILYRKKVEUVQLQC-UHFFFAOYSA-N -2 0 631.689 7.561 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000409368717 1072661995 /nfs/dbraw/zinc/66/19/95/1072661995.db2.gz JLCAXCDSYYPDRV-UHFFFAOYSA-N -2 0 515.957 6.237 40 5 KKBBRL Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[n-]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1cccc([N+](=O)[O-])c1 ZINC001547139849 1073189510 /nfs/dbraw/zinc/18/95/10/1073189510.db2.gz RQAQYGIIOXPHEP-PKQPGRETSA-N -2 0 679.740 6.414 40 5 KKBBRL O=C([O-])c1cc(NC(=O)c2cc(Sc3ccc([N+](=O)[O-])cc3)c3ccccc3c2[O-])cc(C(=O)[O-])c1 ZINC000016525380 553567206 /nfs/dbraw/zinc/56/72/06/553567206.db2.gz WSPGHCOYAMRVHP-UHFFFAOYSA-N -3 0 504.476 5.254 40 5 KKBBRL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000100930840 554527296 /nfs/dbraw/zinc/52/72/96/554527296.db2.gz JJFZXDSDHSNMCQ-NSOVKSMOSA-N -2 0 537.620 5.990 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000100998676 554551486 /nfs/dbraw/zinc/55/14/86/554551486.db2.gz YRGNNBWEALFYLI-USIGKAAMSA-N -2 0 625.645 5.410 40 5 KKBBRL Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccc([N+](=O)[O-])cc1 ZINC000102835921 555079987 /nfs/dbraw/zinc/07/99/87/555079987.db2.gz CDLQSCLUQYLFRN-RUZDIDTESA-N -2 0 550.402 6.069 40 5 KKBBRL COC(=O)c1ccc(C(c2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1 ZINC000150406676 571479890 /nfs/dbraw/zinc/47/98/90/571479890.db2.gz AEKKVIOERILIPJ-UHFFFAOYSA-N -2 0 708.687 7.586 40 5 KKBBRL O=[N+]([O-])c1cc2sc3cc([N+](=O)[O-])cc(sc4cc([N+](=O)[O-])cc(sc5cc([N+](=O)[O-])cc(sc(c1)c2[O-])c5[O-])c4[O-])c3[O-] ZINC000161450928 571531021 /nfs/dbraw/zinc/53/10/21/571531021.db2.gz XYFWFHUMNNPZJN-UHFFFAOYSA-N -4 0 676.644 7.812 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000108423468 1069721872 /nfs/dbraw/zinc/72/18/72/1069721872.db2.gz VZKHXIAVCDNQBO-UHFFFAOYSA-N -2 0 547.571 6.434 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409373441 1072641872 /nfs/dbraw/zinc/64/18/72/1072641872.db2.gz SUXZHRMIRMXXOL-UHFFFAOYSA-N -2 0 582.016 7.497 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c3ccccc3cc3ccccc32)cc1 ZINC000409370630 1072652500 /nfs/dbraw/zinc/65/25/00/1072652500.db2.gz CJDDVNXGTDXIAY-UHFFFAOYSA-N -2 0 536.635 7.981 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409369608 1072657346 /nfs/dbraw/zinc/65/73/46/1072657346.db2.gz RCWAREIFKRRGPJ-UHFFFAOYSA-N -2 0 626.467 7.606 40 5 KKBBRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409368408 1072665518 /nfs/dbraw/zinc/66/55/18/1072665518.db2.gz UJBBDBYOKKEOAL-UHFFFAOYSA-N -2 0 743.558 7.775 40 5 KKBBRL O=C([O-])c1ccc(C(=O)[O-])c2c(-c3c(C(=O)[O-])cc4c(=O)n5c6ccccc6nc5c5cccc3c54)ccc(C(=O)[O-])c12 ZINC000006446982 552589751 /nfs/dbraw/zinc/58/97/51/552589751.db2.gz YCONNIRZNSWTNZ-UHFFFAOYSA-N -4 0 572.485 5.205 40 5 KKBBRL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000100922635 554522331 /nfs/dbraw/zinc/52/23/31/554522331.db2.gz YJYOGLFWUVHCQS-CLJLJLNGSA-N -3 0 525.565 5.079 40 5 KKBBRL COc1ccc(C(c2c(C)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c2c(C)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1 ZINC000103762230 555471644 /nfs/dbraw/zinc/47/16/44/555471644.db2.gz DDXCIAMTDNNUKT-UHFFFAOYSA-N -2 0 556.535 5.091 40 5 KKBBRL O=C([O-])c1cc(Br)ccc1NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(C(=O)Nc2ccc(Br)cc2C(=O)[O-])c1 ZINC000150415527 571485570 /nfs/dbraw/zinc/48/55/70/571485570.db2.gz ZXSXPXFRNZBDQA-UHFFFAOYSA-N -2 0 726.290 6.273 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000108423161 1069718545 /nfs/dbraw/zinc/71/85/45/1069718545.db2.gz JSVWXBNOMMAEME-UHFFFAOYSA-N -2 0 560.408 5.937 40 5 KKBBRL CCOc1cc([N+](=O)[O-])c(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1OC ZINC000108423449 1069721813 /nfs/dbraw/zinc/72/18/13/1069721813.db2.gz HKSHTOWEUKGHBY-UHFFFAOYSA-N -2 0 555.591 5.582 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000409367869 1070891693 /nfs/dbraw/zinc/89/16/93/1070891693.db2.gz MUFDCZDCVZDWGP-UHFFFAOYSA-N -2 0 587.636 7.162 40 5 KKBBRL COc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c([N+](=O)[O-])cc1OC ZINC000409369460 1070893064 /nfs/dbraw/zinc/89/30/64/1070893064.db2.gz OHSIIPYTJSMNRW-UHFFFAOYSA-N -2 0 541.564 5.600 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)[C@H]1C=CC=C(OC(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000408737381 1071615346 /nfs/dbraw/zinc/61/53/46/1071615346.db2.gz NMBWZBNULBTCGG-DEOSSOPVSA-N -2 0 603.635 6.443 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000409371646 1072648264 /nfs/dbraw/zinc/64/82/64/1072648264.db2.gz IZRXEZNCHKECOV-UHFFFAOYSA-N -2 0 515.957 6.237 40 5 KKBBRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccccc2OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000409368667 1072664152 /nfs/dbraw/zinc/66/41/52/1072664152.db2.gz GYBJTQFWZYBWFX-UHFFFAOYSA-N -2 0 587.636 7.162 40 5 KKBBRL Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc2oc3ccc(S(=O)(=O)[N-]c4ccc([N+](=O)[O-])cc4C)cc3c2c1 ZINC000005941660 552514104 /nfs/dbraw/zinc/51/41/04/552514104.db2.gz QWQFMBDVRPGCHK-UHFFFAOYSA-N -2 0 596.599 5.621 40 5 KKBBRL Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccc([N+](=O)[O-])cc1 ZINC000033354879 553931849 /nfs/dbraw/zinc/93/18/49/553931849.db2.gz XUWLGTGIHPXLNS-ULJKERAFSA-N -2 0 537.620 5.990 40 5 KKBBRL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000100922633 554522342 /nfs/dbraw/zinc/52/23/42/554522342.db2.gz YJYOGLFWUVHCQS-UIOOFZCWSA-N -3 0 525.565 5.079 40 5 KKBBRL Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000100998678 554551527 /nfs/dbraw/zinc/55/15/27/554551527.db2.gz YRGNNBWEALFYLI-WAINPOFTSA-N -2 0 625.645 5.410 40 5 KKBBRL Cc1nc([N-]c2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C)o2)sc1C([O-])=CC(=O)Cc1nc2ccc(Cl)cc2[nH]c1=O ZINC000150434838 562843394 /nfs/dbraw/zinc/84/33/94/562843394.db2.gz PSDDZSHNCLRJTG-UHFFFAOYSA-N -2 0 624.979 5.057 40 5 KKBBRL O=S(=O)([O-])c1cc2sc3cc(S(=O)(=O)[O-])cc(sc4cc(S(=O)(=O)[O-])cc(sc5cc(S(=O)(=O)[O-])cc(sc(c1)c2[O-])c5O)c4O)c3[O-] ZINC000169333742 562859359 /nfs/dbraw/zinc/85/93/59/562859359.db2.gz RUNCKYHXTXCYJH-UHFFFAOYSA-N -6 0 816.912 5.166 40 5 KKBBRL Cc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1[C@@H](C)O)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@H](C)O ZINC000212553449 562877169 /nfs/dbraw/zinc/87/71/69/562877169.db2.gz KFKRXESVMDBTNQ-VQTJNVASSA-N -2 0 598.700 6.245 40 5 in-vitro KKBBRL O=C([O-])c1ccc(Oc2cccc(N3C(=O)c4ccc(Oc5cccc([N+](=O)[O-])c5)cc4C3=O)c2)cc1C(=O)[O-] ZINC000105685002 571408322 /nfs/dbraw/zinc/40/83/22/571408322.db2.gz XHPWAPBBAYWJHU-UHFFFAOYSA-N -2 0 540.440 5.376 40 5 KKBBRL O=C([O-])c1c(Cl)ccc(Cl)c1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc1-2 ZINC000150459910 571505887 /nfs/dbraw/zinc/50/58/87/571505887.db2.gz KOVBXGCOIFQOOK-UHFFFAOYSA-N -2 0 716.785 8.325 40 5 KKBBRL