smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000016385809 553562059 /nfs/dbraw/zinc/56/20/59/553562059.db2.gz YCDTYXKTHLIMKO-UHFFFAOYSA-N 0 3 515.224 6.989 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1cccnc1 ZINC000022107287 553725736 /nfs/dbraw/zinc/72/57/36/553725736.db2.gz NPDXUVJBTMAOGS-UHFFFAOYSA-N 0 3 521.799 5.195 40 5 KKBBHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000098000104 554048432 /nfs/dbraw/zinc/04/84/32/554048432.db2.gz ODVUFQBIYPEETO-AWCRTANDSA-N 0 3 579.565 5.182 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OCc5ccccc5)c(OCC)c4)[C@@H]3C2=O)cc1 ZINC000098000308 554050320 /nfs/dbraw/zinc/05/03/20/554050320.db2.gz XFILOKFZRPTWTH-ZDCRTTOTSA-N 0 3 623.662 6.412 40 5 KKBBHN CC(C)(C)c1cc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc(C(C)(C)C)c1O ZINC000101117765 554643357 /nfs/dbraw/zinc/64/33/57/554643357.db2.gz DIIJGUKJVOJOLH-OBDYRVMHSA-N 0 3 543.620 5.947 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000101176282 554664206 /nfs/dbraw/zinc/66/42/06/554664206.db2.gz XPVKFGFAWTVPEG-DSITVLBTSA-N 0 3 534.355 6.106 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc([N+](=O)[O-])ccc4Cl)[C@H]3C2=O)cc1 ZINC000101213100 554680544 /nfs/dbraw/zinc/68/05/44/554680544.db2.gz FVWZUVLOVQAJFF-SMIHKQSGSA-N 0 3 507.930 5.088 40 5 KKBBHN O=C(Oc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102555180 554964032 /nfs/dbraw/zinc/96/40/32/554964032.db2.gz LEVZZQYMTBONFN-PVHODMMVSA-N 0 3 569.957 5.519 40 5 KKBBHN O=C1C2ON(c3ccccc3)[C@@H](c3c4ccccc4cc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102739777 555028575 /nfs/dbraw/zinc/02/85/75/555028575.db2.gz JWHXOMINVDSPGA-ULNSLHSMSA-N 0 3 539.418 7.351 40 5 KKBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102748479 555042522 /nfs/dbraw/zinc/04/25/22/555042522.db2.gz VFDJNELIPCLBFQ-SDHSZQHLSA-N 0 3 550.354 6.213 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@@H]3C2=O)cc1 ZINC000102859624 555090015 /nfs/dbraw/zinc/09/00/15/555090015.db2.gz MTYNENLYGAFTQZ-YPKYBTACSA-N 0 3 623.618 5.663 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000102889850 555124378 /nfs/dbraw/zinc/12/43/78/555124378.db2.gz MGXMYFRTHHVETP-DTXPUJKBSA-N 0 3 593.592 5.654 40 5 KKBBHN CCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000102899399 555139087 /nfs/dbraw/zinc/13/90/87/555139087.db2.gz PXYSLKZLVKDHQE-ULNSLHSMSA-N 0 3 579.565 5.264 40 5 KKBBHN CCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000102899402 555139102 /nfs/dbraw/zinc/13/91/02/555139102.db2.gz PXYSLKZLVKDHQE-NLDZOOGBSA-N 0 3 579.565 5.264 40 5 KKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000105249238 571392296 /nfs/dbraw/zinc/39/22/96/571392296.db2.gz ANZNTXZIJSFCDA-UHFFFAOYSA-N 0 3 525.230 6.445 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000105251069 571392252 /nfs/dbraw/zinc/39/22/52/571392252.db2.gz RQPBTEOCLIDHMJ-UHFFFAOYSA-N 0 3 559.277 7.388 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000105251011 571392345 /nfs/dbraw/zinc/39/23/45/571392345.db2.gz HNRSCUYBNDLTKB-UHFFFAOYSA-N 0 3 603.728 7.497 40 5 KKBBHN O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000105318434 571400787 /nfs/dbraw/zinc/40/07/87/571400787.db2.gz VWCTZIFFRKRGTJ-UHFFFAOYSA-N 0 3 541.633 5.304 40 5 KKBBHN CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000215050633 571582729 /nfs/dbraw/zinc/58/27/29/571582729.db2.gz YGNSQPMPGHXFIX-YDZHTSKRSA-N 0 3 695.329 7.176 40 5 KKBBHN O=C1S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1Cc1ccccc1Br ZINC000215060453 571582738 /nfs/dbraw/zinc/58/27/38/571582738.db2.gz HFYCMKGCDIQEDU-LPYMAVHISA-N 0 3 525.380 6.173 40 5 KKBBHN CCOc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 ZINC000001317533 551641044 /nfs/dbraw/zinc/64/10/44/551641044.db2.gz YAXQSZGROMJYRA-ZRBLBEILSA-N 0 3 528.348 5.351 40 5 KKBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(OCc4ccccc4)cc3)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000001896819 551728309 /nfs/dbraw/zinc/72/83/09/551728309.db2.gz ICIAMULZLRCHHA-FCEKVYKBSA-N 0 3 555.974 5.878 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000016196309 553556649 /nfs/dbraw/zinc/55/66/49/553556649.db2.gz SMZXLBSKXNOEMA-UHFFFAOYSA-N 0 3 510.805 6.344 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000016214704 553556838 /nfs/dbraw/zinc/55/68/38/553556838.db2.gz GLWPQWLPJKCEQB-UHFFFAOYSA-N 0 3 510.805 6.344 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccc2ccccc2c1 ZINC000097954253 553822626 /nfs/dbraw/zinc/82/26/26/553822626.db2.gz WEYAEDVRPLAJQN-GVAUOCQISA-N 0 3 534.355 6.106 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000097954850 553826058 /nfs/dbraw/zinc/82/60/58/553826058.db2.gz XPVKFGFAWTVPEG-GVAUOCQISA-N 0 3 534.355 6.106 40 5 KKBBHN CCOc1cc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000098000291 554049866 /nfs/dbraw/zinc/04/98/66/554049866.db2.gz SEYMZTBNRWSFSB-DTXPUJKBSA-N 0 3 565.582 5.624 40 5 KKBBHN CCOC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4C)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C1=O)CCCC2 ZINC000100799400 554474150 /nfs/dbraw/zinc/47/41/50/554474150.db2.gz GAKOOUXIFVPRHC-SDHSZQHLSA-N 0 3 561.616 5.071 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc2ccccc2c1 ZINC000101113512 554642417 /nfs/dbraw/zinc/64/24/17/554642417.db2.gz WEYAEDVRPLAJQN-DSITVLBTSA-N 0 3 534.355 6.106 40 5 KKBBHN CCOc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 ZINC000101217448 554684792 /nfs/dbraw/zinc/68/47/92/554684792.db2.gz YAXQSZGROMJYRA-VJBWXMMDSA-N 0 3 528.348 5.351 40 5 KKBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(OCc4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000102562021 554968300 /nfs/dbraw/zinc/96/83/00/554968300.db2.gz ICIAMULZLRCHHA-KCHLEUMXSA-N 0 3 555.974 5.878 40 5 KKBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(OCc4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000102562016 554968320 /nfs/dbraw/zinc/96/83/20/554968320.db2.gz ICIAMULZLRCHHA-IARZGTGTSA-N 0 3 555.974 5.878 40 5 KKBBHN CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102761298 555052394 /nfs/dbraw/zinc/05/23/94/555052394.db2.gz AOALKDZKDYFDQM-XPWALMASSA-N 0 3 512.349 5.515 40 5 KKBBHN O=C(Oc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102871712 555102416 /nfs/dbraw/zinc/10/24/16/555102416.db2.gz NZYFSQLOPMUSLX-PVHODMMVSA-N 0 3 553.502 5.004 40 5 KKBBHN CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CC([N+](=O)[O-])[C@@]2(Cl)C1 ZINC000118926240 571447157 /nfs/dbraw/zinc/44/71/57/571447157.db2.gz IEVVBUBYACFXQB-BSMCXZHXSA-N 0 3 510.159 7.656 40 5 KKBBHN Cc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)c1 ZINC000001316196 551640626 /nfs/dbraw/zinc/64/06/26/551640626.db2.gz KEIOUNZRSOINTR-KCHLEUMXSA-N 0 3 549.539 5.174 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccccc1Cl ZINC000016195770 553556651 /nfs/dbraw/zinc/55/66/51/553556651.db2.gz VXVJTNGTXWBROE-UHFFFAOYSA-N 0 3 520.811 5.800 40 5 KKBBHN CCOc1c(Br)cc(Br)cc1CNCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000016688071 553572848 /nfs/dbraw/zinc/57/28/48/553572848.db2.gz PSTYYNVKKOBOOB-UHFFFAOYSA-N 0 3 507.610 5.374 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccccc1 ZINC000016688611 553573276 /nfs/dbraw/zinc/57/32/76/553573276.db2.gz OVIHFVSNMMBOGM-UHFFFAOYSA-N 0 3 500.393 5.537 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000097955298 553831028 /nfs/dbraw/zinc/83/10/28/553831028.db2.gz VOSIDTGGCYSXFF-HBMCJLEFSA-N 0 3 518.740 5.606 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OCc5ccccc5)c(OCC)c4)[C@@H]3C2=O)cc1 ZINC000098000309 554050302 /nfs/dbraw/zinc/05/03/02/554050302.db2.gz XFILOKFZRPTWTH-DSPMFFIESA-N 0 3 623.662 6.412 40 5 KKBBHN Cc1ccccc1N1C(=O)C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OC(=O)c4ccccc4)cc3)[C@H]2C1=O ZINC000101111131 554641633 /nfs/dbraw/zinc/64/16/33/554641633.db2.gz WUEIGWUXFIVMAO-FCEKVYKBSA-N 0 3 549.539 5.174 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc2ccccc2c1 ZINC000101113513 554642358 /nfs/dbraw/zinc/64/23/58/554642358.db2.gz WEYAEDVRPLAJQN-SDHSZQHLSA-N 0 3 534.355 6.106 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(-c5ccc([N+](=O)[O-])cc5)s4)[C@H]3C2=O)cc1 ZINC000102449194 554930997 /nfs/dbraw/zinc/93/09/97/554930997.db2.gz XSUMLPOZXOCJPB-PKTNWEFCSA-N 0 3 555.612 6.163 40 5 KKBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(OCc4ccccc4)cc3)[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000102562013 554968326 /nfs/dbraw/zinc/96/83/26/554968326.db2.gz ICIAMULZLRCHHA-PKTNWEFCSA-N 0 3 555.974 5.878 40 5 KKBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102747792 555041669 /nfs/dbraw/zinc/04/16/69/555041669.db2.gz HYBUQLUCDVUQJM-GVAUOCQISA-N 0 3 515.909 5.559 40 5 KKBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102754672 555046792 /nfs/dbraw/zinc/04/67/92/555046792.db2.gz WVLGEHNEHBKCGS-SDHSZQHLSA-N 0 3 550.354 6.213 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@H]3C2=O)cc1 ZINC000102859616 555089976 /nfs/dbraw/zinc/08/99/76/555089976.db2.gz MTYNENLYGAFTQZ-AYQJTBPPSA-N 0 3 623.618 5.663 40 5 KKBBHN O=C(Oc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102894973 555133548 /nfs/dbraw/zinc/13/35/48/555133548.db2.gz BWYFQTHFDLOHJB-AYQJTBPPSA-N 0 3 585.572 6.018 40 5 KKBBHN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1cccs1)[C@]21C(=O)Nc2ccccc21 ZINC000103541649 555438662 /nfs/dbraw/zinc/43/86/62/555438662.db2.gz KUEKYYDBCBGJPW-NAQGONTDSA-N 0 3 561.619 5.903 40 5 KKBBHN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1cccs1)[C@@]21C(=O)Nc2ccccc21 ZINC000103541638 555438768 /nfs/dbraw/zinc/43/87/68/555438768.db2.gz KUEKYYDBCBGJPW-IDSQFFPFSA-N 0 3 561.619 5.903 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccccc1Cl ZINC000105249231 571392351 /nfs/dbraw/zinc/39/23/51/571392351.db2.gz FLJUSVDEOWUYFG-UHFFFAOYSA-N 0 3 534.838 6.190 40 5 KKBBHN O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000105318483 571400881 /nfs/dbraw/zinc/40/08/81/571400881.db2.gz HPAYDHOCLLZOMN-UHFFFAOYSA-N 0 3 541.633 5.304 40 5 KKBBHN O=C1S/C(=C/c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N1Cc1ccccc1Br ZINC000215053099 571582719 /nfs/dbraw/zinc/58/27/19/571582719.db2.gz HRAIEXQJFIPWBR-SRZZPIQSSA-N 0 3 579.350 7.405 40 5 KKBBHN O=[N+]([O-])c1ccc(Sc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3-c3ccncc3)cc2)cc1 ZINC000224764487 571615033 /nfs/dbraw/zinc/61/50/33/571615033.db2.gz URXACJYSYMMQKK-NSOVKSMOSA-N 0 3 550.669 6.504 40 5 KKBBHN COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016228243 553557488 /nfs/dbraw/zinc/55/74/88/553557488.db2.gz KZKCWOTXWXLHHO-UHFFFAOYSA-N 0 3 510.805 6.344 40 5 KKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Br)ccc2OCc2ccc(F)cc2)c(Cl)c1 ZINC000016401809 553562823 /nfs/dbraw/zinc/56/28/23/553562823.db2.gz AZUFQDQNJYBYJI-UHFFFAOYSA-N 0 3 508.775 5.931 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccccc1F ZINC000016688745 553573187 /nfs/dbraw/zinc/57/31/87/553573187.db2.gz LIIUWXMRTHUXJD-UHFFFAOYSA-N 0 3 508.377 6.220 40 5 KKBBHN Cc1ccc(N2C(=O)C3ON(c4ccc([N+](=O)[O-])cc4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000097954698 553824913 /nfs/dbraw/zinc/82/49/13/553824913.db2.gz WHORAWYKUZATPJ-IARZGTGTSA-N 0 3 549.539 5.174 40 5 KKBBHN CCOC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4C)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C1=O)CCCC2 ZINC000097986505 554024680 /nfs/dbraw/zinc/02/46/80/554024680.db2.gz GAKOOUXIFVPRHC-SDHOMARFSA-N 0 3 561.616 5.071 40 5 KKBBHN CC1=C[C@@H](CN2CCN(c3ccccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000067890464 554534860 /nfs/dbraw/zinc/53/48/60/554534860.db2.gz UOSYVFRWBOOBRZ-GNKBHMEESA-N 0 3 516.646 5.259 40 5 biogenic,in-vitro KKBBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@H]3C1=O)C[C@H](C(C)(C)C)CC2 ZINC000102869536 555099193 /nfs/dbraw/zinc/09/91/93/555099193.db2.gz KNSZFXQHZICIMJ-PRFMUHPXSA-N 0 3 589.670 5.645 40 5 KKBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000102890793 555126159 /nfs/dbraw/zinc/12/61/59/555126159.db2.gz BVDAAQKWCKLXRL-PKTNWEFCSA-N 0 3 583.528 5.013 40 5 KKBBHN O=C(Oc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102894977 555133506 /nfs/dbraw/zinc/13/35/06/555133506.db2.gz BWYFQTHFDLOHJB-CHQNGUEUSA-N 0 3 585.572 6.018 40 5 KKBBHN CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000102974255 555183985 /nfs/dbraw/zinc/18/39/85/555183985.db2.gz SEYMZTBNRWSFSB-DYIKCSJPSA-N 0 3 565.582 5.624 40 5 KKBBHN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1cccs1)[C@@]21C(=O)Nc2ccccc21 ZINC000103541644 555438677 /nfs/dbraw/zinc/43/86/77/555438677.db2.gz KUEKYYDBCBGJPW-PJGOFDOSSA-N 0 3 561.619 5.903 40 5 KKBBHN Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C(C)(C)C)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000103552794 555444869 /nfs/dbraw/zinc/44/48/69/555444869.db2.gz WMZUMKLGYFTYLW-BESNRVDSSA-N 0 3 535.600 5.492 40 5 KKBBHN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)C(C(=O)c1cccc([N+](=O)[O-])c1)[C@@]21C(=O)Nc2ccccc21 ZINC000103554053 555445105 /nfs/dbraw/zinc/44/51/05/555445105.db2.gz PPCVFMUUBPASDY-PJGOFDOSSA-N 0 3 561.619 5.903 40 5 KKBBHN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2cccs2)C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000104054144 571371935 /nfs/dbraw/zinc/37/19/35/571371935.db2.gz KSFYBRZTBGDRCL-NBJHOTSESA-N 0 3 575.646 6.211 40 5 KKBBHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000104059195 571372100 /nfs/dbraw/zinc/37/21/00/571372100.db2.gz BSYIHBQFXRTASG-AWCRTANDSA-N 0 3 579.565 5.182 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000105250881 571392347 /nfs/dbraw/zinc/39/23/47/571392347.db2.gz FXCGVLGPLQLMAN-UHFFFAOYSA-N 0 3 589.701 7.107 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000105250868 571392371 /nfs/dbraw/zinc/39/23/71/571392371.db2.gz HOHAYGCKXCAQRP-UHFFFAOYSA-N 0 3 555.256 6.453 40 5 KKBBHN CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CC([N+](=O)[O-])[C@@]2(Cl)C1 ZINC000123229431 571448192 /nfs/dbraw/zinc/44/81/92/571448192.db2.gz IEVVBUBYACFXQB-GJQQSYTOSA-N 0 3 510.159 7.656 40 5 KKBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000150436880 571496454 /nfs/dbraw/zinc/49/64/54/571496454.db2.gz AZARJFNQYOMLRF-PKTNWEFCSA-N 0 3 644.434 5.636 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000150454883 571504104 /nfs/dbraw/zinc/50/41/04/571504104.db2.gz KCQXYCBKGSSDBT-DTXPUJKBSA-N 0 3 629.647 5.202 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000150454889 571504139 /nfs/dbraw/zinc/50/41/39/571504139.db2.gz KCQXYCBKGSSDBT-JBOQNHBVSA-N 0 3 629.647 5.202 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000150454881 571504223 /nfs/dbraw/zinc/50/42/23/571504223.db2.gz KCQXYCBKGSSDBT-NGDRWEMDSA-N 0 3 629.647 5.202 40 5 KKBBHN O=C1S/C(=C/c2cc(Br)ccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N1Cc1ccccc1Br ZINC000215051780 571582734 /nfs/dbraw/zinc/58/27/34/571582734.db2.gz ULENDIPGYVELDR-UFFVCSGVSA-N 0 3 658.246 8.167 40 5 KKBBHN O=[N+]([O-])c1ccc(Sc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3-c3ccncc3)cc2)cc1 ZINC000224764582 571615041 /nfs/dbraw/zinc/61/50/41/571615041.db2.gz URXACJYSYMMQKK-WUFINQPMSA-N 0 3 550.669 6.504 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000001316513 551640670 /nfs/dbraw/zinc/64/06/70/551640670.db2.gz VOSIDTGGCYSXFF-ACRUOGEOSA-N 0 3 518.740 5.606 40 5 KKBBHN O=C(Nc1ccc(Nc2ccncc2)cc1)c1ccc(Nc2ccnc3ccc([N+](=O)[O-])cc32)cc1[N+](=O)[O-] ZINC000005011932 552491922 /nfs/dbraw/zinc/49/19/22/552491922.db2.gz YUOOWNPVFAMPNZ-UHFFFAOYSA-N 0 3 521.493 6.186 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000009345862 553244254 /nfs/dbraw/zinc/24/42/54/553244254.db2.gz NOMWOLSPSJFZEY-SMIHKQSGSA-N 0 3 507.930 5.088 40 5 KKBBHN CCCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000013659835 553480684 /nfs/dbraw/zinc/48/06/84/553480684.db2.gz WNUSWKUQRMNRRP-QKDODKLFSA-N 0 3 515.566 5.605 40 5 KKBBHN CC(C)(C)c1cc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc(C(C)(C)C)c1O ZINC000097954376 553822889 /nfs/dbraw/zinc/82/28/89/553822889.db2.gz DIIJGUKJVOJOLH-KLJDGLGGSA-N 0 3 543.620 5.947 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1F ZINC000101156960 554658789 /nfs/dbraw/zinc/65/87/89/554658789.db2.gz NSKVQDNPYBRCIR-NJYVYQBISA-N 0 3 502.285 5.092 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(-c5ccc([N+](=O)[O-])cc5)s4)[C@H]3C2=O)cc1 ZINC000102449202 554931043 /nfs/dbraw/zinc/93/10/43/554931043.db2.gz XSUMLPOZXOCJPB-FCEKVYKBSA-N 0 3 555.612 6.163 40 5 KKBBHN COc1ccc(Br)cc1[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)C2ON1c1cccc([N+](=O)[O-])c1 ZINC000102887106 555118113 /nfs/dbraw/zinc/11/81/13/555118113.db2.gz ZTBXZOFYYWFZSK-FSSWDIPSSA-N 0 3 558.772 5.070 40 5 KKBBHN CCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000102899400 555139076 /nfs/dbraw/zinc/13/90/76/555139076.db2.gz PXYSLKZLVKDHQE-AWCRTANDSA-N 0 3 579.565 5.264 40 5 KKBBHN C[C@@H](/N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1)c1ccccc1 ZINC000104266819 571378063 /nfs/dbraw/zinc/37/80/63/571378063.db2.gz VFKUFQIZGDLVQP-RJDAJXPISA-N 0 3 535.478 8.843 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1ccccc1F ZINC000105251030 571392268 /nfs/dbraw/zinc/39/22/68/571392268.db2.gz IPRBXWGWANJBGJ-UHFFFAOYSA-N 0 3 552.828 6.329 40 5 KKBBHN CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CC([N+](=O)[O-])[C@@]2(Cl)C1 ZINC000118926232 571447161 /nfs/dbraw/zinc/44/71/61/571447161.db2.gz IEVVBUBYACFXQB-NGYRYOBISA-N 0 3 510.159 7.656 40 5 KKBBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@@H]3C1=O)C[C@H](C(C)(C)C)CC2 ZINC000150437029 571496628 /nfs/dbraw/zinc/49/66/28/571496628.db2.gz ZSYZZLHPWWHBHK-RFJJDEQASA-N 0 3 739.803 6.873 40 5 KKBBHN CCOC(=O)c1sc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@@H]3C2=O)c(C(=O)OC)c1C ZINC000150441534 571498602 /nfs/dbraw/zinc/49/86/02/571498602.db2.gz FXZOKGRNFKHJRE-KCHLEUMXSA-N 0 3 715.693 5.207 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000150449906 571502258 /nfs/dbraw/zinc/50/22/58/571502258.db2.gz WHUILLXMHGBPRO-VJGNERBWSA-N 0 3 650.463 5.176 40 5 KKBBHN CCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409339429 1072475841 /nfs/dbraw/zinc/47/58/41/1072475841.db2.gz VNCXRGVXXHMPSO-YWEYNIOJSA-N 0 3 508.365 5.084 40 5 KKBBHN CC(C)(C)C(=O)[C@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 ZINC000009009575 553199253 /nfs/dbraw/zinc/19/92/53/553199253.db2.gz JWJMOAGUGRHVMR-YSRRZRNESA-N 0 3 521.573 5.183 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1c(Cl)cccc1Cl ZINC000016196259 553556640 /nfs/dbraw/zinc/55/66/40/553556640.db2.gz DJRNXFNZCYDNPV-UHFFFAOYSA-N 0 3 510.805 6.344 40 5 KKBBHN Cc1ccccc1N1C(=O)C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OC(=O)c4ccccc4)cc3)[C@@H]2C1=O ZINC000097954230 553822213 /nfs/dbraw/zinc/82/22/13/553822213.db2.gz WUEIGWUXFIVMAO-IARZGTGTSA-N 0 3 549.539 5.174 40 5 KKBBHN Cc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)c1 ZINC000097954462 553823419 /nfs/dbraw/zinc/82/34/19/553823419.db2.gz KEIOUNZRSOINTR-FCEKVYKBSA-N 0 3 549.539 5.174 40 5 KKBBHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000100816050 554476495 /nfs/dbraw/zinc/47/64/95/554476495.db2.gz NDDWDIUNRULTLD-VSKRKVRLSA-N 0 3 555.996 5.154 40 5 KKBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102710028 555016124 /nfs/dbraw/zinc/01/61/24/555016124.db2.gz ACWZLUCEXNVHEH-GVAUOCQISA-N 0 3 531.977 6.028 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@H]3C2=O)cc1 ZINC000102859622 555090009 /nfs/dbraw/zinc/09/00/09/555090009.db2.gz MTYNENLYGAFTQZ-OLUZHXLYSA-N 0 3 623.618 5.663 40 5 KKBBHN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)c1cccs1)[C@]21C(=O)Nc2ccccc21 ZINC000103541645 555438753 /nfs/dbraw/zinc/43/87/53/555438753.db2.gz KUEKYYDBCBGJPW-FFAHVWSXSA-N 0 3 561.619 5.903 40 5 KKBBHN O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc32)c(Cl)c1 ZINC000105250899 571392264 /nfs/dbraw/zinc/39/22/64/571392264.db2.gz DPDMEJSYDRBIRH-UHFFFAOYSA-N 0 3 530.839 7.489 40 5 KKBBHN CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CC([N+](=O)[O-])[C@@]2(Cl)C1 ZINC000123229577 571448236 /nfs/dbraw/zinc/44/82/36/571448236.db2.gz IEVVBUBYACFXQB-YILKZWTPSA-N 0 3 510.159 7.656 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccc2ccccc2c1 ZINC000001899427 551729952 /nfs/dbraw/zinc/72/99/52/551729952.db2.gz WEYAEDVRPLAJQN-SDHOMARFSA-N 0 3 534.355 6.106 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016195524 553556369 /nfs/dbraw/zinc/55/63/69/553556369.db2.gz HESCDWSVCYEMJE-UHFFFAOYSA-N 0 3 504.356 5.286 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195446 553556437 /nfs/dbraw/zinc/55/64/37/553556437.db2.gz NHMOFLQJXDLIPS-UHFFFAOYSA-N 0 3 520.811 5.800 40 5 KKBBHN CCOc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)c1 ZINC000097955036 553827485 /nfs/dbraw/zinc/82/74/85/553827485.db2.gz YAXQSZGROMJYRA-VABKMULXSA-N 0 3 528.348 5.351 40 5 KKBBHN O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000059294341 554387726 /nfs/dbraw/zinc/38/77/26/554387726.db2.gz YCRNJNQDMONGHD-UHFFFAOYSA-N 0 3 507.015 6.037 40 5 KKBBHN CCCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000100951656 554537565 /nfs/dbraw/zinc/53/75/65/554537565.db2.gz WNUSWKUQRMNRRP-PFBJBMPXSA-N 0 3 515.566 5.605 40 5 KKBBHN CCCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000100951653 554537569 /nfs/dbraw/zinc/53/75/69/554537569.db2.gz WNUSWKUQRMNRRP-PVHODMMVSA-N 0 3 515.566 5.605 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000101249653 554693784 /nfs/dbraw/zinc/69/37/84/554693784.db2.gz NOMWOLSPSJFZEY-HJOGWXRNSA-N 0 3 507.930 5.088 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(-c5ccc([N+](=O)[O-])cc5)s4)[C@@H]3C2=O)cc1 ZINC000102449197 554931065 /nfs/dbraw/zinc/93/10/65/554931065.db2.gz XSUMLPOZXOCJPB-KCHLEUMXSA-N 0 3 555.612 6.163 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC)c(Br)c4)[C@@H]3C2=O)cc1 ZINC000102556678 554964851 /nfs/dbraw/zinc/96/48/51/554964851.db2.gz PWBZMRUOQXZBRM-SDHOMARFSA-N 0 3 582.407 5.206 40 5 KKBBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@@H]3C1=O)C[C@@H](C(C)(C)C)CC2 ZINC000102869545 555099156 /nfs/dbraw/zinc/09/91/56/555099156.db2.gz KNSZFXQHZICIMJ-QQMCDRLVSA-N 0 3 589.670 5.645 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102872834 555103425 /nfs/dbraw/zinc/10/34/25/555103425.db2.gz ZOBFGCHQGWUOAD-PVHODMMVSA-N 0 3 606.012 5.067 40 5 KKBBHN COc1ccc(Br)cc1[C@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)C2ON1c1cccc([N+](=O)[O-])c1 ZINC000102887110 555118217 /nfs/dbraw/zinc/11/82/17/555118217.db2.gz ZTBXZOFYYWFZSK-FKBYEOEOSA-N 0 3 558.772 5.070 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000102889852 555124450 /nfs/dbraw/zinc/12/44/50/555124450.db2.gz MGXMYFRTHHVETP-OCBJUFRSSA-N 0 3 593.592 5.654 40 5 KKBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102973818 555183594 /nfs/dbraw/zinc/18/35/94/555183594.db2.gz ODVUFQBIYPEETO-SSBOKUKZSA-N 0 3 579.565 5.182 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000105250937 571392353 /nfs/dbraw/zinc/39/23/53/571392353.db2.gz YPEHGVCQXMACBB-UHFFFAOYSA-N 0 3 524.832 6.734 40 5 KKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2)c(Cl)c1 ZINC000105250979 571392362 /nfs/dbraw/zinc/39/23/62/571392362.db2.gz RXDKQFZNZPSUAH-UHFFFAOYSA-N 0 3 525.230 6.445 40 5 KKBBHN CCOC(=O)c1sc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@@H]3C2=O)c(C(=O)OC)c1C ZINC000150441543 571498558 /nfs/dbraw/zinc/49/85/58/571498558.db2.gz FXZOKGRNFKHJRE-IARZGTGTSA-N 0 3 715.693 5.207 40 5 KKBBHN O=[N+]([O-])c1ccc(Sc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccn3-c3ccncc3)cc2)cc1 ZINC000224764621 571615017 /nfs/dbraw/zinc/61/50/17/571615017.db2.gz URXACJYSYMMQKK-VSGBNLITSA-N 0 3 550.669 6.504 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000016195487 553556380 /nfs/dbraw/zinc/55/63/80/553556380.db2.gz SQTISJAWRRPIGI-UHFFFAOYSA-N 0 3 510.805 6.344 40 5 KKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Br)ccc2OCc2ccccc2F)c(Cl)c1 ZINC000016449980 553565161 /nfs/dbraw/zinc/56/51/61/553565161.db2.gz LTDITIZOCRSJCV-UHFFFAOYSA-N 0 3 508.775 5.931 40 5 KKBBHN O=C(Oc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1 ZINC000102877146 555106640 /nfs/dbraw/zinc/10/66/40/555106640.db2.gz FHJDUXIIMCMZBY-PVHODMMVSA-N 0 3 604.402 6.172 40 5 KKBBHN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)C(C(=O)c1cccc([N+](=O)[O-])c1)[C@]21C(=O)Nc2ccccc21 ZINC000103554057 555445089 /nfs/dbraw/zinc/44/50/89/555445089.db2.gz PPCVFMUUBPASDY-FFAHVWSXSA-N 0 3 561.619 5.903 40 5 KKBBHN CC1=C[C@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)C(C(=O)c1cccc([N+](=O)[O-])c1)[C@@]21C(=O)Nc2ccccc21 ZINC000103554052 555445188 /nfs/dbraw/zinc/44/51/88/555445188.db2.gz PPCVFMUUBPASDY-IDSQFFPFSA-N 0 3 561.619 5.903 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000105251056 571392272 /nfs/dbraw/zinc/39/22/72/571392272.db2.gz KBKLZWQTLHBSMT-UHFFFAOYSA-N 0 3 524.832 6.734 40 5 KKBBHN O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000105318459 571400801 /nfs/dbraw/zinc/40/08/01/571400801.db2.gz QWGZOMHXFAKYEP-UHFFFAOYSA-N 0 3 558.708 5.034 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000150449900 571502094 /nfs/dbraw/zinc/50/20/94/571502094.db2.gz WHUILLXMHGBPRO-PVHODMMVSA-N 0 3 650.463 5.176 40 5 KKBBHN CCOC(=O)[C@@H]1C[C@@H]1c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5[C@@H]1C[C@@H]1C(=O)OCC)c(C)c4CCC(=O)OC)c(CCC(=O)OC)c3C ZINC000150463485 571507243 /nfs/dbraw/zinc/50/72/43/571507243.db2.gz CXTOTNWZIVKHDT-KJHMZRPRSA-N 0 3 762.904 7.648 40 5 KKBBHN O=[N+]([O-])c1ccc(Sc2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccn3-c3ccncc3)cc2)cc1 ZINC000224764539 571615048 /nfs/dbraw/zinc/61/50/48/571615048.db2.gz URXACJYSYMMQKK-IZLXSDGUSA-N 0 3 550.669 6.504 40 5 KKBBHN CCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)N1c2ccccc2Sc2ccccc21 ZINC000408606841 572275055 /nfs/dbraw/zinc/27/50/55/572275055.db2.gz RESLQZMZADCAHL-WYMLVPIESA-N 0 3 558.572 5.573 40 5 KKBBHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000001311057 551639614 /nfs/dbraw/zinc/63/96/14/551639614.db2.gz SOBMLYLWTNXPKK-ZNZIZOMTSA-N 0 3 574.387 5.570 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc([N+](=O)[O-])ccc4Cl)[C@H]3C2=O)cc1 ZINC000101213095 554680520 /nfs/dbraw/zinc/68/05/20/554680520.db2.gz FVWZUVLOVQAJFF-SGNDLWITSA-N 0 3 507.930 5.088 40 5 KKBBHN O=C(Oc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1 ZINC000102877152 555106613 /nfs/dbraw/zinc/10/66/13/555106613.db2.gz FHJDUXIIMCMZBY-QKDODKLFSA-N 0 3 604.402 6.172 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000102889854 555124389 /nfs/dbraw/zinc/12/43/89/555124389.db2.gz MGXMYFRTHHVETP-JBOQNHBVSA-N 0 3 593.592 5.654 40 5 KKBBHN CCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000102899404 555139134 /nfs/dbraw/zinc/13/91/34/555139134.db2.gz PXYSLKZLVKDHQE-NHKHRBQYSA-N 0 3 579.565 5.264 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000105249218 571392289 /nfs/dbraw/zinc/39/22/89/571392289.db2.gz PNEHKGHBPYWUNW-UHFFFAOYSA-N 0 3 534.838 6.190 40 5 KKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000105251005 571392328 /nfs/dbraw/zinc/39/23/28/571392328.db2.gz LZKHMSOMXGCKOQ-UHFFFAOYSA-N 0 3 559.675 7.098 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000105249244 571392358 /nfs/dbraw/zinc/39/23/58/571392358.db2.gz AMRMNPQYVUDPGK-UHFFFAOYSA-N 0 3 569.283 6.844 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1ccccc1F ZINC000105251049 571392366 /nfs/dbraw/zinc/39/23/66/571392366.db2.gz BQNDOBMSIQIECV-UHFFFAOYSA-N 0 3 538.801 5.939 40 5 KKBBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@@H]3C1=O)C[C@@H](C(C)(C)C)CC2 ZINC000150437033 571496665 /nfs/dbraw/zinc/49/66/65/571496665.db2.gz ZSYZZLHPWWHBHK-HONGJKJWSA-N 0 3 739.803 6.873 40 5 KKBBHN Cn1ncc(Cl)c1C(=O)Oc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000150449888 571502149 /nfs/dbraw/zinc/50/21/49/571502149.db2.gz DLKFXFHHWOSJMG-LSQMVHIFSA-N 0 3 652.845 5.015 40 5 KKBBHN COc1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4Br)C3=O)o2)c([N+](=O)[O-])c1 ZINC000215048933 571582699 /nfs/dbraw/zinc/58/26/99/571582699.db2.gz SANFBHDSXGRBEF-RGVLZGJSSA-N 0 3 515.341 5.862 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1cccc2ccccc21 ZINC000001778630 551697932 /nfs/dbraw/zinc/69/79/32/551697932.db2.gz XPVKFGFAWTVPEG-SDHOMARFSA-N 0 3 534.355 6.106 40 5 KKBBHN C[C@@H](/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1)c1ccccc1 ZINC000005615091 552505448 /nfs/dbraw/zinc/50/54/48/552505448.db2.gz VFKUFQIZGDLVQP-GBGZMHAVSA-N 0 3 535.478 8.843 40 5 KKBBHN Cc1ccc(N2C(=O)C3ON(c4ccc([N+](=O)[O-])cc4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)cc1 ZINC000097954697 553825018 /nfs/dbraw/zinc/82/50/18/553825018.db2.gz WHORAWYKUZATPJ-KCHLEUMXSA-N 0 3 549.539 5.174 40 5 KKBBHN CCc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101201075 554672769 /nfs/dbraw/zinc/67/27/69/554672769.db2.gz AOALKDZKDYFDQM-VABKMULXSA-N 0 3 512.349 5.515 40 5 KKBBHN CCOc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)c1 ZINC000101217456 554684825 /nfs/dbraw/zinc/68/48/25/554684825.db2.gz YAXQSZGROMJYRA-ZLNRFVROSA-N 0 3 528.348 5.351 40 5 KKBBHN CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1OCc1ccccc1 ZINC000101519660 554794043 /nfs/dbraw/zinc/79/40/43/554794043.db2.gz SEYMZTBNRWSFSB-NGDRWEMDSA-N 0 3 565.582 5.624 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OCc5ccccc5)c(OCC)c4)[C@H]3C2=O)cc1 ZINC000101529638 554794505 /nfs/dbraw/zinc/79/45/05/554794505.db2.gz XFILOKFZRPTWTH-CEUYOYMZSA-N 0 3 623.662 6.412 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(-c5ccc([N+](=O)[O-])cc5)s4)[C@@H]3C2=O)cc1 ZINC000102449209 554931085 /nfs/dbraw/zinc/93/10/85/554931085.db2.gz XSUMLPOZXOCJPB-IARZGTGTSA-N 0 3 555.612 6.163 40 5 KKBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102747796 555041570 /nfs/dbraw/zinc/04/15/70/555041570.db2.gz HYBUQLUCDVUQJM-SDHSZQHLSA-N 0 3 515.909 5.559 40 5 KKBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102754668 555046659 /nfs/dbraw/zinc/04/66/59/555046659.db2.gz WVLGEHNEHBKCGS-GVAUOCQISA-N 0 3 550.354 6.213 40 5 KKBBHN COc1cc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102877564 555106964 /nfs/dbraw/zinc/10/69/64/555106964.db2.gz SUUFERUYZMLAHJ-AWCRTANDSA-N 0 3 614.010 5.836 40 5 KKBBHN COc1cc(COP(OCc2cc(OC)c(OC)cc2[N+](=O)[O-])N(C(C)C)C(C)C)c([N+](=O)[O-])cc1OC ZINC000138789583 571452142 /nfs/dbraw/zinc/45/21/42/571452142.db2.gz OJWAIDYKRUKFTL-UHFFFAOYSA-N 0 3 555.521 5.617 40 5 KKBBHN Cn1ncc(Cl)c1C(=O)Oc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000150449881 571502268 /nfs/dbraw/zinc/50/22/68/571502268.db2.gz DLKFXFHHWOSJMG-CUYJMHBOSA-N 0 3 652.845 5.015 40 5 KKBBHN O=C1S/C(=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)C(=O)N1Cc1ccccc1Br ZINC000215054394 571582704 /nfs/dbraw/zinc/58/27/04/571582704.db2.gz DMLGLPGSWIXXIT-SRZZPIQSSA-N 0 3 579.350 7.405 40 5 KKBBHN CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000215056672 571582726 /nfs/dbraw/zinc/58/27/26/571582726.db2.gz QLVPNSKQNMDVRO-FSJBWODESA-N 0 3 623.403 7.804 40 5 KKBBHN Cc1ccccc1N1C(=O)C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OC(=O)c4ccccc4)cc3)[C@@H]2C1=O ZINC000001316350 551640654 /nfs/dbraw/zinc/64/06/54/551640654.db2.gz WUEIGWUXFIVMAO-KCHLEUMXSA-N 0 3 549.539 5.174 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccccc1Cl ZINC000016195815 553556661 /nfs/dbraw/zinc/55/66/61/553556661.db2.gz FTFUFGWCAJMXII-UHFFFAOYSA-N 0 3 510.805 6.344 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccc(F)cc1 ZINC000016688515 553573124 /nfs/dbraw/zinc/57/31/24/553573124.db2.gz LDVRWRKXIMMYNU-UHFFFAOYSA-N 0 3 508.377 6.220 40 5 KKBBHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000100816048 554476473 /nfs/dbraw/zinc/47/64/73/554476473.db2.gz NDDWDIUNRULTLD-FSSWDIPSSA-N 0 3 555.996 5.154 40 5 KKBBHN Cc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)c1 ZINC000101128623 554646950 /nfs/dbraw/zinc/64/69/50/554646950.db2.gz KEIOUNZRSOINTR-PKTNWEFCSA-N 0 3 549.539 5.174 40 5 KKBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000101513165 554793404 /nfs/dbraw/zinc/79/34/04/554793404.db2.gz ODVUFQBIYPEETO-ULNSLHSMSA-N 0 3 579.565 5.182 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OCc5ccccc5)c(OCC)c4)[C@H]3C2=O)cc1 ZINC000101529648 554794603 /nfs/dbraw/zinc/79/46/03/554794603.db2.gz XFILOKFZRPTWTH-SLGZMBILSA-N 0 3 623.662 6.412 40 5 KKBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)s3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102710030 555016137 /nfs/dbraw/zinc/01/61/37/555016137.db2.gz ACWZLUCEXNVHEH-SDHSZQHLSA-N 0 3 531.977 6.028 40 5 KKBBHN O=C1C2ON(c3ccccc3)[C@@H](c3c4ccccc4cc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102739770 555028707 /nfs/dbraw/zinc/02/87/07/555028707.db2.gz JWHXOMINVDSPGA-AWCRTANDSA-N 0 3 539.418 7.351 40 5 KKBBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@@H]3C1=O)C[C@H](C(C)(C)C)CC2 ZINC000102869541 555099180 /nfs/dbraw/zinc/09/91/80/555099180.db2.gz KNSZFXQHZICIMJ-XRNKBYASSA-N 0 3 589.670 5.645 40 5 KKBBHN COc1cc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102896312 555136035 /nfs/dbraw/zinc/13/60/35/555136035.db2.gz LBNYTRPIGAZBEM-AWCRTANDSA-N 0 3 579.565 5.182 40 5 KKBBHN O=C(Oc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102896825 555136825 /nfs/dbraw/zinc/13/68/25/555136825.db2.gz BBUWHNWAKLCWMN-PVHODMMVSA-N 0 3 569.957 5.519 40 5 KKBBHN O=C(Oc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102896825 555136828 /nfs/dbraw/zinc/13/68/28/555136828.db2.gz BBUWHNWAKLCWMN-PVHODMMVSA-N 0 3 569.957 5.519 40 5 KKBBHN CC1=C[C@@H]2N(c3ccccc31)[C@@H](C(=O)c1cccs1)C(C(=O)c1cccc([N+](=O)[O-])c1)[C@]21C(=O)Nc2ccccc21 ZINC000103554061 555445483 /nfs/dbraw/zinc/44/54/83/555445483.db2.gz PPCVFMUUBPASDY-NAQGONTDSA-N 0 3 561.619 5.903 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1ccc(F)cc1 ZINC000105251020 571392356 /nfs/dbraw/zinc/39/23/56/571392356.db2.gz KBXKDSUCMKRPFL-UHFFFAOYSA-N 0 3 552.828 6.329 40 5 KKBBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@H]3C1=O)C[C@@H](C(C)(C)C)CC2 ZINC000150437023 571496652 /nfs/dbraw/zinc/49/66/52/571496652.db2.gz ZSYZZLHPWWHBHK-MIGOAREESA-N 0 3 739.803 6.873 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000009345861 553244286 /nfs/dbraw/zinc/24/42/86/553244286.db2.gz NOMWOLSPSJFZEY-SGNDLWITSA-N 0 3 507.930 5.088 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1ccccc1 ZINC000016195708 553556654 /nfs/dbraw/zinc/55/66/54/553556654.db2.gz MGKVQVPEXJMCKW-UHFFFAOYSA-N 0 3 520.811 5.800 40 5 KKBBHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O ZINC000097986472 554024329 /nfs/dbraw/zinc/02/43/29/554024329.db2.gz NDDWDIUNRULTLD-FKBYEOEOSA-N 0 3 555.996 5.154 40 5 KKBBHN Cc1ccc(N2C(=O)C3ON(c4ccc([N+](=O)[O-])cc4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000101155289 554658593 /nfs/dbraw/zinc/65/85/93/554658593.db2.gz WHORAWYKUZATPJ-PKTNWEFCSA-N 0 3 549.539 5.174 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccccc1F ZINC000101156957 554658807 /nfs/dbraw/zinc/65/88/07/554658807.db2.gz NSKVQDNPYBRCIR-HKBOAZHASA-N 0 3 502.285 5.092 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)c([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000101249656 554693823 /nfs/dbraw/zinc/69/38/23/554693823.db2.gz NOMWOLSPSJFZEY-VXNXHJTFSA-N 0 3 507.930 5.088 40 5 KKBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102744124 555035239 /nfs/dbraw/zinc/03/52/39/555035239.db2.gz GUCSZVFFEVMVRB-SDHOMARFSA-N 0 3 533.899 5.698 40 5 KKBBHN O=C(Oc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102871719 555102646 /nfs/dbraw/zinc/10/26/46/555102646.db2.gz NZYFSQLOPMUSLX-QKDODKLFSA-N 0 3 553.502 5.004 40 5 KKBBHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)ccc1OC(=O)c1ccc(F)cc1 ZINC000102890797 555126123 /nfs/dbraw/zinc/12/61/23/555126123.db2.gz BVDAAQKWCKLXRL-KCHLEUMXSA-N 0 3 583.528 5.013 40 5 KKBBHN CCOC(=O)c1sc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@H]3C2=O)c(C(=O)OC)c1C ZINC000150441529 571498513 /nfs/dbraw/zinc/49/85/13/571498513.db2.gz FXZOKGRNFKHJRE-PKTNWEFCSA-N 0 3 715.693 5.207 40 5 KKBBHN CCOC(=O)c1sc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@H]3C2=O)c(C(=O)OC)c1C ZINC000150441539 571498566 /nfs/dbraw/zinc/49/85/66/571498566.db2.gz FXZOKGRNFKHJRE-FCEKVYKBSA-N 0 3 715.693 5.207 40 5 KKBBHN CCOC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4C)[C@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C1=O)CCCC2 ZINC000000950926 551589133 /nfs/dbraw/zinc/58/91/33/551589133.db2.gz GAKOOUXIFVPRHC-GVAUOCQISA-N 0 3 561.616 5.071 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc([N+](=O)[O-])ccc4Cl)[C@@H]3C2=O)cc1 ZINC000009500081 553275213 /nfs/dbraw/zinc/27/52/13/553275213.db2.gz FVWZUVLOVQAJFF-VXNXHJTFSA-N 0 3 507.930 5.088 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000016195639 553556402 /nfs/dbraw/zinc/55/64/02/553556402.db2.gz PONKUGSHLRCDDI-UHFFFAOYSA-N 0 3 510.805 6.344 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccccc1F ZINC000016195854 553556656 /nfs/dbraw/zinc/55/66/56/553556656.db2.gz RXFRYEHBHFKUSG-UHFFFAOYSA-N 0 3 504.356 5.286 40 5 KKBBHN CC1CCN(c2ccc(C(=O)Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)cc2[N+](=O)[O-])CC1 ZINC000059294120 554387553 /nfs/dbraw/zinc/38/75/53/554387553.db2.gz BGDHIDIKBYWWNF-UHFFFAOYSA-N 0 3 513.642 5.406 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1cccc2ccccc21 ZINC000101176284 554664226 /nfs/dbraw/zinc/66/42/26/554664226.db2.gz XPVKFGFAWTVPEG-SDHSZQHLSA-N 0 3 534.355 6.106 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000101242258 554693398 /nfs/dbraw/zinc/69/33/98/554693398.db2.gz VOSIDTGGCYSXFF-HKBOAZHASA-N 0 3 518.740 5.606 40 5 KKBBHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1Br ZINC000102555956 554964336 /nfs/dbraw/zinc/96/43/36/554964336.db2.gz SOBMLYLWTNXPKK-GSDHBNRESA-N 0 3 574.387 5.570 40 5 KKBBHN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1OCC ZINC000102748567 555042840 /nfs/dbraw/zinc/04/28/40/555042840.db2.gz JUHLQQJCOCXAQM-KWXIBIRDSA-N 0 3 531.565 5.224 40 5 KKBBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@H]3C1=O)C[C@@H](C(C)(C)C)CC2 ZINC000102869538 555099148 /nfs/dbraw/zinc/09/91/48/555099148.db2.gz KNSZFXQHZICIMJ-RRGUOAIQSA-N 0 3 589.670 5.645 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1ccccc1Cl ZINC000105250874 571392260 /nfs/dbraw/zinc/39/22/60/571392260.db2.gz ZIVNOZNHLKSDGU-UHFFFAOYSA-N 0 3 555.256 6.453 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1ccccc1 ZINC000105250971 571392349 /nfs/dbraw/zinc/39/23/49/571392349.db2.gz QIHACYORTRCODQ-UHFFFAOYSA-N 0 3 534.838 6.190 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000150449896 571502210 /nfs/dbraw/zinc/50/22/10/571502210.db2.gz WHUILLXMHGBPRO-PFBJBMPXSA-N 0 3 650.463 5.176 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OS(=O)(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000150454885 571504161 /nfs/dbraw/zinc/50/41/61/571504161.db2.gz KCQXYCBKGSSDBT-OCBJUFRSSA-N 0 3 629.647 5.202 40 5 KKBBHN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000215047325 571582705 /nfs/dbraw/zinc/58/27/05/571582705.db2.gz ZNPNAULGNPCNTE-SSDVNMTOSA-N 0 3 586.376 6.303 40 5 KKBBHN C[C@H](/N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1)c1ccccc1 ZINC000008652604 553107809 /nfs/dbraw/zinc/10/78/09/553107809.db2.gz VFKUFQIZGDLVQP-YBHFLXKMSA-N 0 3 535.478 8.843 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccccc1F ZINC000009361089 553248653 /nfs/dbraw/zinc/24/86/53/553248653.db2.gz NSKVQDNPYBRCIR-HBMCJLEFSA-N 0 3 502.285 5.092 40 5 KKBBHN CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000017920759 553600754 /nfs/dbraw/zinc/60/07/54/553600754.db2.gz AOALKDZKDYFDQM-VJBWXMMDSA-N 0 3 512.349 5.515 40 5 KKBBHN Cc1ccccc1N1C(=O)C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OC(=O)c4ccccc4)cc3)[C@H]2C1=O ZINC000101111122 554641627 /nfs/dbraw/zinc/64/16/27/554641627.db2.gz WUEIGWUXFIVMAO-PKTNWEFCSA-N 0 3 549.539 5.174 40 5 KKBBHN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1OCC ZINC000101126941 554646026 /nfs/dbraw/zinc/64/60/26/554646026.db2.gz JUHLQQJCOCXAQM-PVHODMMVSA-N 0 3 531.565 5.224 40 5 KKBBHN Cc1ccc(N2C(=O)C3ON(c4ccc([N+](=O)[O-])cc4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000101155294 554658658 /nfs/dbraw/zinc/65/86/58/554658658.db2.gz WHORAWYKUZATPJ-FCEKVYKBSA-N 0 3 549.539 5.174 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000101242252 554693376 /nfs/dbraw/zinc/69/33/76/554693376.db2.gz VOSIDTGGCYSXFF-NJYVYQBISA-N 0 3 518.740 5.606 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(Br)c4)[C@H]3C2=O)cc1 ZINC000102556680 554964895 /nfs/dbraw/zinc/96/48/95/554964895.db2.gz PWBZMRUOQXZBRM-SDHSZQHLSA-N 0 3 582.407 5.206 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102744261 555035437 /nfs/dbraw/zinc/03/54/37/555035437.db2.gz XROAXZMEDVJKCF-ACRUOGEOSA-N 0 3 502.285 5.092 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000102744269 555035549 /nfs/dbraw/zinc/03/55/49/555035549.db2.gz XROAXZMEDVJKCF-HKBOAZHASA-N 0 3 502.285 5.092 40 5 KKBBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102748476 555042577 /nfs/dbraw/zinc/04/25/77/555042577.db2.gz VFDJNELIPCLBFQ-GVAUOCQISA-N 0 3 550.354 6.213 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102872836 555103558 /nfs/dbraw/zinc/10/35/58/555103558.db2.gz ZOBFGCHQGWUOAD-VJGNERBWSA-N 0 3 606.012 5.067 40 5 KKBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102896310 555135999 /nfs/dbraw/zinc/13/59/99/555135999.db2.gz LBNYTRPIGAZBEM-ULNSLHSMSA-N 0 3 579.565 5.182 40 5 KKBBHN O=C(Oc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102896828 555136799 /nfs/dbraw/zinc/13/67/99/555136799.db2.gz BBUWHNWAKLCWMN-QKDODKLFSA-N 0 3 569.957 5.519 40 5 KKBBHN O=C(Oc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102896828 555136801 /nfs/dbraw/zinc/13/68/01/555136801.db2.gz BBUWHNWAKLCWMN-QKDODKLFSA-N 0 3 569.957 5.519 40 5 KKBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000104059190 571372083 /nfs/dbraw/zinc/37/20/83/571372083.db2.gz BSYIHBQFXRTASG-ULNSLHSMSA-N 0 3 579.565 5.182 40 5 KKBBHN C[C@H](/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1)c1ccccc1 ZINC000104266815 571378084 /nfs/dbraw/zinc/37/80/84/571378084.db2.gz VFKUFQIZGDLVQP-VCUYENBOSA-N 0 3 535.478 8.843 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000105250985 571392313 /nfs/dbraw/zinc/39/23/13/571392313.db2.gz WZWNFYGHPWQHKM-UHFFFAOYSA-N 0 3 569.283 6.844 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000105249281 571392335 /nfs/dbraw/zinc/39/23/35/571392335.db2.gz QKNYSELPIBKUSC-UHFFFAOYSA-N 0 3 524.832 6.734 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1ccccc1Cl ZINC000105250999 571392343 /nfs/dbraw/zinc/39/23/43/571392343.db2.gz HGNALJGVCRJYKP-UHFFFAOYSA-N 0 3 569.283 6.844 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000105249094 571392360 /nfs/dbraw/zinc/39/23/60/571392360.db2.gz CFBCFQUXJJWFQE-UHFFFAOYSA-N 0 3 555.256 6.453 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCc1ccc(F)cc1 ZINC000105251042 571392369 /nfs/dbraw/zinc/39/23/69/571392369.db2.gz RELSBNAOMCZLRG-UHFFFAOYSA-N 0 3 538.801 5.939 40 5 KKBBHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000150436889 571496368 /nfs/dbraw/zinc/49/63/68/571496368.db2.gz AZARJFNQYOMLRF-KCHLEUMXSA-N 0 3 644.434 5.636 40 5 KKBBHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@H]3C1=O)C[C@H](C(C)(C)C)CC2 ZINC000150437016 571496674 /nfs/dbraw/zinc/49/66/74/571496674.db2.gz ZSYZZLHPWWHBHK-XPKQSADCSA-N 0 3 739.803 6.873 40 5 KKBBHN COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000215059884 571582721 /nfs/dbraw/zinc/58/27/21/571582721.db2.gz DBPWIKQJPKJBRG-FOKLQQMPSA-N 0 3 634.302 6.944 40 5 KKBBHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O ZINC000001239845 551630566 /nfs/dbraw/zinc/63/05/66/551630566.db2.gz NDDWDIUNRULTLD-BDTNDASRSA-N 0 3 555.996 5.154 40 5 KKBBHN CCCCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000009075838 553207465 /nfs/dbraw/zinc/20/74/65/553207465.db2.gz WNUSWKUQRMNRRP-VJGNERBWSA-N 0 3 515.566 5.605 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)N1c1ccccc1F ZINC000013778587 553490202 /nfs/dbraw/zinc/49/02/02/553490202.db2.gz NSKVQDNPYBRCIR-ACRUOGEOSA-N 0 3 502.285 5.092 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc([N+](=O)[O-])ccc4Cl)[C@@H]3C2=O)cc1 ZINC000013805862 553491797 /nfs/dbraw/zinc/49/17/97/553491797.db2.gz FVWZUVLOVQAJFF-HJOGWXRNSA-N 0 3 507.930 5.088 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688494 553573137 /nfs/dbraw/zinc/57/31/37/553573137.db2.gz MCALDZCQCRHOGD-UHFFFAOYSA-N 0 3 518.383 5.676 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccccc1F ZINC000016688723 553573183 /nfs/dbraw/zinc/57/31/83/553573183.db2.gz QADSLSOJSOYLHP-UHFFFAOYSA-N 0 3 518.383 5.676 40 5 KKBBHN O=C(Oc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 ZINC000102555194 554963996 /nfs/dbraw/zinc/96/39/96/554963996.db2.gz LEVZZQYMTBONFN-QKDODKLFSA-N 0 3 569.957 5.519 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC)c(Br)c4)[C@@H]3C2=O)cc1 ZINC000102556685 554964860 /nfs/dbraw/zinc/96/48/60/554964860.db2.gz PWBZMRUOQXZBRM-GVAUOCQISA-N 0 3 582.407 5.206 40 5 KKBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000102744129 555035294 /nfs/dbraw/zinc/03/52/94/555035294.db2.gz GUCSZVFFEVMVRB-DSITVLBTSA-N 0 3 533.899 5.698 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102872832 555103438 /nfs/dbraw/zinc/10/34/38/555103438.db2.gz ZOBFGCHQGWUOAD-PFBJBMPXSA-N 0 3 606.012 5.067 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102872840 555103576 /nfs/dbraw/zinc/10/35/76/555103576.db2.gz ZOBFGCHQGWUOAD-QKDODKLFSA-N 0 3 606.012 5.067 40 5 KKBBHN COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1 ZINC000102877559 555107036 /nfs/dbraw/zinc/10/70/36/555107036.db2.gz SUUFERUYZMLAHJ-ULNSLHSMSA-N 0 3 614.010 5.836 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@H]3C2=O)cc1 ZINC000102889848 555124518 /nfs/dbraw/zinc/12/45/18/555124518.db2.gz MGXMYFRTHHVETP-NGDRWEMDSA-N 0 3 593.592 5.654 40 5 KKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Br)ccc2OCc2ccccc2Cl)c(Cl)c1 ZINC000105250993 571392256 /nfs/dbraw/zinc/39/22/56/571392256.db2.gz RFVUEEKBKGTJIG-UHFFFAOYSA-N 0 3 525.230 6.445 40 5 KKBBHN COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000105251087 571392309 /nfs/dbraw/zinc/39/23/09/571392309.db2.gz NJQRPDAZEALUPZ-UHFFFAOYSA-N 0 3 545.250 6.998 40 5 KKBBHN CCN(CC)CCN(C(=O)OCCOC(=O)N(CCN(CC)CC)c1cccc2sc3ccccc3c(=O)c21)c1cccc2sc3ccccc3c(=O)c21 ZINC000150391356 571473618 /nfs/dbraw/zinc/47/36/18/571473618.db2.gz KDVRTSIMMDQTOP-UHFFFAOYSA-N 0 3 766.986 8.413 40 5 KKBBHN CC(C)(C)C(=O)[C@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 ZINC000009009577 553199486 /nfs/dbraw/zinc/19/94/86/553199486.db2.gz JWJMOAGUGRHVMR-FVCFNFBRSA-N 0 3 521.573 5.183 40 5 KKBBHN COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OC(=O)c5ccc([N+](=O)[O-])cc5)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 ZINC000095612501 553705862 /nfs/dbraw/zinc/70/58/62/553705862.db2.gz PUAVTDKYTXNVBU-OIDHKYIRSA-N 0 3 757.840 8.281 40 5 in-vitro KKBBHN CCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1OCC ZINC000097954451 553823207 /nfs/dbraw/zinc/82/32/07/553823207.db2.gz JUHLQQJCOCXAQM-QKDODKLFSA-N 0 3 531.565 5.224 40 5 KKBBHN Cc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(OC(=O)c5ccccc5)cc4)[C@@H]3C2=O)c1 ZINC000097954463 553823580 /nfs/dbraw/zinc/82/35/80/553823580.db2.gz KEIOUNZRSOINTR-IARZGTGTSA-N 0 3 549.539 5.174 40 5 KKBBHN CCOC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4C)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C1=O)CCCC2 ZINC000100799393 554474164 /nfs/dbraw/zinc/47/41/64/554474164.db2.gz GAKOOUXIFVPRHC-DSITVLBTSA-N 0 3 561.616 5.071 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC)c(Br)c4)[C@H]3C2=O)cc1 ZINC000102556674 554964946 /nfs/dbraw/zinc/96/49/46/554964946.db2.gz PWBZMRUOQXZBRM-DSITVLBTSA-N 0 3 582.407 5.206 40 5 KKBBHN CCCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(OC(=O)c5ccccc5)c(OC)c4)[C@@H]3C2=O)cc1 ZINC000102859619 555090044 /nfs/dbraw/zinc/09/00/44/555090044.db2.gz MTYNENLYGAFTQZ-CHQNGUEUSA-N 0 3 623.618 5.663 40 5 KKBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Cl)c1OCc1ccccc1Cl ZINC000105251063 571392374 /nfs/dbraw/zinc/39/23/74/571392374.db2.gz VDWFBBFSLXTDEY-UHFFFAOYSA-N 0 3 524.832 6.734 40 5 KKBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000150449910 571502190 /nfs/dbraw/zinc/50/21/90/571502190.db2.gz WHUILLXMHGBPRO-QKDODKLFSA-N 0 3 650.463 5.176 40 5 KKBBHN