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@+]12CCC[C@]3(O)CCCCCC[C@@H]4CCN5CCC[C@@H](CCCCCC[C@H](CC1)O[C@@H]32)[C@@H]5O4 ZINC000255220900 717170958 /nfs/dbraw/zinc/17/09/58/717170958.db2.gz JETHRNCQQWIYDV-AWVKLZGMSA-N 0 1 478.718 5.463 1 5 JKBFMN O=c1c2ccc3cccnc3c2c(O)c2cc(S(=O)(=O)c3ccccc3)c3ccc[nH]c3c12 ZINC000008382574 562939030 /nfs/dbraw/zinc/93/90/30/562939030.db2.gz DJXQJVGPLRYJMF-UHFFFAOYSA-N 0 1 452.491 5.333 1 5 JKBFMN COc1cc2cc(-c3ccc(CN(C)Cc4cccc([N+](=O)[O-])c4)cc3)c(=O)oc2cc1OC ZINC000028710686 563076301 /nfs/dbraw/zinc/07/63/01/563076301.db2.gz QKFXUJGKQVMLDB-UHFFFAOYSA-N 0 1 460.486 5.017 1 5 JKBFMN CCCCCCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccccc1[N+](=O)[O-] ZINC000013831923 562999470 /nfs/dbraw/zinc/99/94/70/562999470.db2.gz UHDJSOGDIFLFON-XMHGGMMESA-N 0 1 453.564 5.735 1 5 JKBFMN O=[N+]([O-])c1ccc(N2CCN(CC[C@@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1 ZINC000013861740 563002591 /nfs/dbraw/zinc/00/25/91/563002591.db2.gz WIAJLSSJTOJBIE-RUZDIDTESA-N 0 1 485.506 5.946 1 5 JKBFMN C[N+](C)(C)CCO[P@](=O)([O-])OCCCCCCCCCCCC12CC3CC(CC(C3)C1)C2 ZINC000027870386 563052407 /nfs/dbraw/zinc/05/24/07/563052407.db2.gz QEVZPSPRQLOQSB-UHFFFAOYSA-O 0 1 472.671 6.944 1 5 JKBFMN O=C([O-])[C@@H]1CCCC[N@H+]1Cc1cc2cc3c(cc2c2cc(OCc4ccccc4)ccc12)OCO3 ZINC000028706259 563075470 /nfs/dbraw/zinc/07/54/70/563075470.db2.gz BDDNZLVIKIKTNJ-SANMLTNESA-N 0 1 469.537 5.740 1 5 JKBFMN COc1ccc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccccc4)c4ccc(cc5ccc2[nH]5)n4)n3)cc1 ZINC000034629306 563114072 /nfs/dbraw/zinc/11/40/72/563114072.db2.gz IGVQITJKMBBURZ-UHFFFAOYSA-N 0 1 492.582 8.213 1 5 JKBFMN CN1c2ccc(OC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12 ZINC000049089427 563201934 /nfs/dbraw/zinc/20/19/34/563201934.db2.gz VOSDFYYUBRRDPZ-BDYUSTAISA-N 0 1 472.545 5.188 1 5 JKBFMN CC(C)CCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000034074778 717124034 /nfs/dbraw/zinc/12/40/34/717124034.db2.gz AMOPWGSYMORGDR-HSZRJFAPSA-O 0 1 468.636 5.151 1 5 JKBFMN CC(C)=CCc1c(O)c2c(c3c(=O)c4c(O)c5c(cc4oc13)OC(C)(C)C=C5)C=CC(C)(C)O2 ZINC000014768737 571723354 /nfs/dbraw/zinc/72/33/54/571723354.db2.gz NKTLGMPGRFCLNF-UHFFFAOYSA-N 0 1 460.526 6.235 1 5 endogenous,in-man JKBFMN CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ncccc2c3=O)c1 ZINC000013781328 562992140 /nfs/dbraw/zinc/99/21/40/562992140.db2.gz ZYNRLEQFTJNNFH-UHFFFAOYSA-N 0 1 489.572 5.131 1 5 JKBFMN C=COCCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+]1(C)CCOCC1 ZINC000026578815 563031058 /nfs/dbraw/zinc/03/10/58/563031058.db2.gz OZNJNQPBHZKLRN-UHFFFAOYSA-O 0 1 492.658 6.218 1 5 JKBFMN c1c2ccc(n2)c(-c2ccccc2)c2ccc(cc3nc(c(-c4ccccc4)c4ccc1[nH]4)CC3)[nH]2 ZINC000034643256 563114309 /nfs/dbraw/zinc/11/43/09/563114309.db2.gz CDIHHQCOFRPMFA-UHFFFAOYSA-N 0 1 464.572 7.712 1 5 JKBFMN CC(C)(O)c1ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(Br)cc3c2c1 ZINC000045245828 563181875 /nfs/dbraw/zinc/18/18/75/563181875.db2.gz PAOLCARYFYXYRS-UHFFFAOYSA-N 0 1 483.768 7.319 1 5 JKBFMN CC(C)c1ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(Br)cc3c2c1 ZINC000045317722 563187641 /nfs/dbraw/zinc/18/76/41/563187641.db2.gz IFJAWEKHAKFJAP-UHFFFAOYSA-N 0 1 467.769 8.215 1 5 JKBFMN O=C(c1ccccc1)N1CCC(N2CCN(C(=O)c3c4ccccc4cc4ccccc43)CC2)CC1 ZINC000049067956 563200894 /nfs/dbraw/zinc/20/08/94/563200894.db2.gz NHCROJMGIVPGIA-UHFFFAOYSA-N 0 1 477.608 5.056 1 5 JKBFMN O=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1Cc1ccccc1 ZINC000049069108 563201054 /nfs/dbraw/zinc/20/10/54/563201054.db2.gz LVYIWNZBMSMPSL-UHFFFAOYSA-N 0 1 451.366 5.515 1 5 JKBFMN COc1c(OCCC[NH+](C)C)cc2oc3cc([O-])c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C ZINC000053297558 563205683 /nfs/dbraw/zinc/20/56/83/563205683.db2.gz JRIKCXKIUIWTTM-UHFFFAOYSA-N 0 1 495.616 5.714 1 5 JKBFMN CCc1cc(OCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nn[nH]n2)c2ccccc2n1 ZINC000013742169 562987212 /nfs/dbraw/zinc/98/72/12/562987212.db2.gz GDFGNZJGLCDDQX-UHFFFAOYSA-N 0 1 459.509 5.223 1 5 JKBFMN CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013781325 562992163 /nfs/dbraw/zinc/99/21/63/562992163.db2.gz XXYOHHNGEKCFAK-UHFFFAOYSA-N 0 1 488.584 5.736 1 5 JKBFMN c1ccc(-[n+]2nc([N-]c3cccc4ccccc43)sc2-c2c3ccccc3cc3ccccc32)cc1 ZINC000015936850 563012281 /nfs/dbraw/zinc/01/22/81/563012281.db2.gz OKBGUDXIVQULKP-UHFFFAOYSA-N 0 1 480.616 8.290 3 5 JKBFMN C=COCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+]1(C)CCOCC1 ZINC000026578817 563031127 /nfs/dbraw/zinc/03/11/27/563031127.db2.gz JPBGFCOGCSLRPU-UHFFFAOYSA-O 0 1 464.604 5.438 1 5 JKBFMN COc1ccc([N+](=O)[O-])c2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000027854323 563051972 /nfs/dbraw/zinc/05/19/72/563051972.db2.gz UBEYPWCXXURFHS-GBXCKJPGSA-N 0 1 492.403 5.063 1 5 JKBFMN C[N+](C)(C)CCO[P@](=O)([O-])OCCCCCC1CCCCCCCCCCCCCC1 ZINC000029134037 563097690 /nfs/dbraw/zinc/09/76/90/563097690.db2.gz OGHMMFFRWJXSFE-UHFFFAOYSA-O 0 1 462.676 7.478 1 5 JKBFMN CCCOc1c(C(F)(F)F)cc([N+](=O)[O-])c(Nc2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-] ZINC000031458343 563108123 /nfs/dbraw/zinc/10/81/23/563108123.db2.gz JKACQCORJBEAJE-UHFFFAOYSA-N 0 1 488.728 6.121 1 5 JKBFMN Oc1ccc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccccc4)c4ccc(cc5ccc2[nH]5)n4)n3)cc1 ZINC000034643542 563114432 /nfs/dbraw/zinc/11/44/32/563114432.db2.gz VHHTYYIMWHZHPJ-UHFFFAOYSA-N 0 1 478.555 7.910 1 5 JKBFMN COc1cccc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccccc4)c4ccc(cc5ccc2[nH]5)n4)n3)c1 ZINC000035850846 563120864 /nfs/dbraw/zinc/12/08/64/563120864.db2.gz FILLVXUWWGROFW-UHFFFAOYSA-N 0 1 492.582 8.213 1 5 JKBFMN COc1ccc2c3[nH]c(-c4c(F)cccc4Cl)nc3c3ccc(Br)cc3c2c1 ZINC000045254014 563182259 /nfs/dbraw/zinc/18/22/59/563182259.db2.gz JVLYINCCFPIQIX-UHFFFAOYSA-N 0 1 455.714 7.100 1 5 JKBFMN CC(=O)c1ccc2c3[nH]c(-c4c(F)cccc4Cl)nc3c3ccc(Br)cc3c2c1 ZINC000045260404 563183226 /nfs/dbraw/zinc/18/32/26/563183226.db2.gz QNDJSXHJXDKQDJ-UHFFFAOYSA-N 0 1 467.725 7.294 1 5 JKBFMN O=C(NCC1=C(c2cccc3ccccc32)C[C@@H]2CC[C@H]1N2Cc1ccco1)c1ccc([N+](=O)[O-])cc1 ZINC000061921155 563210927 /nfs/dbraw/zinc/21/09/27/563210927.db2.gz ZVHRDEKUZOCCFI-MUAVYFROSA-N 0 1 493.563 5.962 3 5 JKBFMN O=C(Nc1c2ccccc2ccc1C(O)(C(F)(F)F)C(F)(F)F)c1cccc([N+](=O)[O-])c1 ZINC000013489812 562968916 /nfs/dbraw/zinc/96/89/16/562968916.db2.gz HOIHZGNFCAITAJ-UHFFFAOYSA-N 0 1 458.314 5.313 1 5 JKBFMN O=[N+]([O-])c1ccc(O[C@@H](CCN2CCN(c3noc4ccccc43)CC2)c2ccccc2)cc1 ZINC000013530555 562972267 /nfs/dbraw/zinc/97/22/67/562972267.db2.gz CAEVTCNGVAGFQK-DEOSSOPVSA-N 0 1 458.518 5.068 1 5 JKBFMN CCCCCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013726489 562984899 /nfs/dbraw/zinc/98/48/99/562984899.db2.gz HBZHFOIRLAOODA-UHFFFAOYSA-N 0 1 465.576 5.105 1 5 JKBFMN CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1 ZINC000013726518 562984985 /nfs/dbraw/zinc/98/49/85/562984985.db2.gz GXKOKBLWYHLOTL-UHFFFAOYSA-N 0 1 471.539 5.247 1 5 JKBFMN C=COCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+]1(C)CCCCC1 ZINC000026576398 563030565 /nfs/dbraw/zinc/03/05/65/563030565.db2.gz VRZDTVIWVCZXEF-UHFFFAOYSA-O 0 1 462.632 6.592 1 5 JKBFMN COc1cc2cc(-c3ccc(CN(C)Cc4ccc([N+](=O)[O-])cc4)cc3)c(=O)oc2cc1OC ZINC000028710687 563076294 /nfs/dbraw/zinc/07/62/94/563076294.db2.gz LVQGJNIUNMKESA-UHFFFAOYSA-N 0 1 460.486 5.017 1 5 JKBFMN O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(Cl)cc1Br ZINC000031458305 563108054 /nfs/dbraw/zinc/10/80/54/563108054.db2.gz BSGXLXPIDJUGDM-UHFFFAOYSA-N 0 1 475.992 5.730 1 5 JKBFMN CSc1c(C(F)(F)F)cc([N+](=O)[O-])c(Nc2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-] ZINC000031458361 563108100 /nfs/dbraw/zinc/10/81/00/563108100.db2.gz WYINKYXDUMTESU-UHFFFAOYSA-N 0 1 476.742 6.055 1 5 JKBFMN O=c1c2ccccc2n(CCCCN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc12 ZINC000040848297 563149605 /nfs/dbraw/zinc/14/96/05/563149605.db2.gz IGIPNSFQYHDERB-JLHYYAGUSA-N 0 1 451.614 5.266 1 5 JKBFMN [O-][N@@+]12CCC[C@]3(O)CCCCCC[C@@H]4CCN5CCC[C@@H](CCCCCC[C@H](CC1)O[C@@H]32)[C@@H]5O4 ZINC000299806924 717180424 /nfs/dbraw/zinc/18/04/24/717180424.db2.gz JETHRNCQQWIYDV-UQHGTXTASA-N 0 1 478.718 5.463 1 5 JKBFMN CC(C)CCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000013310871 562962055 /nfs/dbraw/zinc/96/20/55/562962055.db2.gz RQCNXHQIZGDHRA-RUZDIDTESA-O 0 1 496.690 5.931 1 5 JKBFMN O=[N+]([O-])c1ccc(O[C@H](CCN2CCN(c3noc4ccccc43)CC2)c2ccccc2)cc1 ZINC000013530558 562972271 /nfs/dbraw/zinc/97/22/71/562972271.db2.gz CAEVTCNGVAGFQK-XMMPIXPASA-N 0 1 458.518 5.068 1 5 JKBFMN CCCCC(CCCC)CCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000013602629 562978430 /nfs/dbraw/zinc/97/84/30/562978430.db2.gz GSDOXSAJXYAHMM-XMMPIXPASA-O 0 1 482.663 5.805 1 5 JKBFMN CCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000013781324 562992184 /nfs/dbraw/zinc/99/21/84/562992184.db2.gz LMCMDUCNDONQKJ-UHFFFAOYSA-N 0 1 474.557 5.346 1 5 JKBFMN COc1ccc2c(CN3CCN(c4ccccc4Cl)CC3)cc3cc4c(cc3c2c1)OCO4 ZINC000028706222 563075443 /nfs/dbraw/zinc/07/54/43/563075443.db2.gz GMSZFOKWDDCIFQ-UHFFFAOYSA-N 0 1 460.961 5.706 1 5 JKBFMN C[N+](C)(C)CCO[P@](=O)([O-])OCCCCCCCCCCCC1C2CC3CC(C2)CC1C3 ZINC000028712519 563077060 /nfs/dbraw/zinc/07/70/60/563077060.db2.gz BQUUGTRJPBACGM-UHFFFAOYSA-O 0 1 472.671 6.800 1 5 JKBFMN CCOc1c(C(F)(F)F)cc([N+](=O)[O-])c(Nc2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-] ZINC000031458337 563108116 /nfs/dbraw/zinc/10/81/16/563108116.db2.gz AKKYNUXEVHQREW-UHFFFAOYSA-N 0 1 474.701 5.731 1 5 JKBFMN Oc1cccc(-c2c3ccc(cc4ccc(n4)c(-c4ccccc4)c4ccc(cc5nc2CC5)[nH]4)[nH]3)c1 ZINC000040392542 563137988 /nfs/dbraw/zinc/13/79/88/563137988.db2.gz RCORDTNGBIMRNT-UHFFFAOYSA-N 0 1 480.571 7.417 1 5 JKBFMN Cc1cc(C(=O)N2CCC(N3CCN(C(=O)c4c5ccccc5cc5ccccc54)CC3)CC2)c(C)o1 ZINC000049033025 563198106 /nfs/dbraw/zinc/19/81/06/563198106.db2.gz LLYPFSAXDCXOLS-UHFFFAOYSA-N 0 1 495.623 5.265 1 5 JKBFMN O=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1CC1CCCCC1 ZINC000049113017 563202601 /nfs/dbraw/zinc/20/26/01/563202601.db2.gz TZZTZBGSLYSHGY-UHFFFAOYSA-N 0 1 457.414 6.047 1 5 JKBFMN CC(C)CCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000038803196 717126637 /nfs/dbraw/zinc/12/66/37/717126637.db2.gz ZPJWPZLMXOCFJZ-XMMPIXPASA-O 0 1 482.663 5.541 1 5 JKBFMN O=c1c2ccc(Cl)cc2oc2c(CNc3ccc(S(=O)(=O)Nc4nccs4)cc3)cccc12 ZINC000005579227 562934175 /nfs/dbraw/zinc/93/41/75/562934175.db2.gz CHQPFVHWSKGZMX-UHFFFAOYSA-N 0 1 497.985 5.469 1 5 JKBFMN CCCCC(CCCC)CCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000013602626 562978450 /nfs/dbraw/zinc/97/84/50/562978450.db2.gz GSDOXSAJXYAHMM-DEOSSOPVSA-O 0 1 482.663 5.805 1 5 JKBFMN CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1 ZINC000013726507 562984977 /nfs/dbraw/zinc/98/49/77/562984977.db2.gz ZXWMHVSJDRFKHN-UHFFFAOYSA-N 0 1 485.566 5.115 1 5 JKBFMN CCCCc1[nH+]cc(/C=C(\Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])n1Cc1ccccc1Cl ZINC000013728137 562985074 /nfs/dbraw/zinc/98/50/74/562985074.db2.gz RVIZMQOKPPHJHF-XMHGGMMESA-N 0 1 453.926 5.546 1 5 JKBFMN O=[N+]([O-])c1ccc(N2CCN(CC[C@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1 ZINC000013861739 563002558 /nfs/dbraw/zinc/00/25/58/563002558.db2.gz WIAJLSSJTOJBIE-VWLOTQADSA-N 0 1 485.506 5.946 1 5 JKBFMN O[C@H]1c2cc3ccc([nH]3)c(-c3ccccc3)c3ccc(cc4ccc([nH]4)c(-c4ccccc4)c(n2)[C@@H]1O)n3 ZINC000026162055 563022911 /nfs/dbraw/zinc/02/29/11/563022911.db2.gz MFHYGFIVJZPMFC-ACHIHNKUSA-N 0 1 496.570 6.693 1 5 JKBFMN O[C@H]1c2cc3ccc([nH]3)c(-c3ccccc3)c3ccc(cc4ccc(n4)c(-c4ccccc4)c(n2)[C@@H]1O)[nH]3 ZINC000026162055 563022912 /nfs/dbraw/zinc/02/29/12/563022912.db2.gz MFHYGFIVJZPMFC-ACHIHNKUSA-N 0 1 496.570 6.693 1 5 JKBFMN O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(Br)cc1Cl ZINC000031458316 563108071 /nfs/dbraw/zinc/10/80/71/563108071.db2.gz YGEASRXGXQKDOX-UHFFFAOYSA-N 0 1 475.992 5.730 1 5 JKBFMN CNc1nc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c2[N+](=O)[O-])c(Cl)cc1C(F)(F)F ZINC000031501456 563108404 /nfs/dbraw/zinc/10/84/04/563108404.db2.gz JYRXIDDMOJYCNX-UHFFFAOYSA-N 0 1 494.135 6.028 1 5 JKBFMN Oc1ccc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccc(O)cc4)c4ccc(cc5ccc2[nH]5)n4)n3)cc1 ZINC000035802660 563120482 /nfs/dbraw/zinc/12/04/82/563120482.db2.gz XCOXZEDOXSZBGG-UHFFFAOYSA-N 0 1 494.554 7.615 1 5 JKBFMN Oc1cccc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccccc4)c4ccc(cc5ccc2[nH]5)n4)n3)c1 ZINC000038217601 563133297 /nfs/dbraw/zinc/13/32/97/563133297.db2.gz WRPPYCQXFUXOQL-UHFFFAOYSA-N 0 1 478.555 7.910 1 5 JKBFMN O[C@@H]1c2nc(cc3ccc([nH]3)c(-c3ccccc3)c3ccc(cc4ccc([nH]4)c2-c2ccccc2)n3)[C@@H]1O ZINC000040434707 563143795 /nfs/dbraw/zinc/14/37/95/563143795.db2.gz MFHYGFIVJZPMFC-AJQTZOPKSA-N 0 1 496.570 6.693 1 5 JKBFMN O[C@@H]1c2nc(cc3ccc([nH]3)c(-c3ccccc3)c3ccc(cc4ccc(n4)c2-c2ccccc2)[nH]3)[C@@H]1O ZINC000040434707 563143798 /nfs/dbraw/zinc/14/37/98/563143798.db2.gz MFHYGFIVJZPMFC-AJQTZOPKSA-N 0 1 496.570 6.693 1 5 JKBFMN CCCCCCOCCC12C[C@H]3C[C@@H](C1)CC(CCO[P@](=O)([O-])OCC[N+](C)(C)C)(C3)C2 ZINC000058582573 563207837 /nfs/dbraw/zinc/20/78/37/563207837.db2.gz APEAETIGNAGTNG-KFULVZMISA-O 0 1 474.643 5.790 1 5 JKBFMN [O-][N+]12CCC[C@]3(O)CCCCCC[C@@H]4CCN5CCC[C@@H](CCCCCC[C@H](CC1)O[C@@H]32)[C@@H]5O4 ZINC000032296548 717120445 /nfs/dbraw/zinc/12/04/45/717120445.db2.gz JETHRNCQQWIYDV-RAQLLFMBSA-N 0 1 478.718 5.463 1 5 JKBFMN CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-] ZINC000013560031 562975221 /nfs/dbraw/zinc/97/52/21/562975221.db2.gz KABAOQTUOKQXLD-UHFFFAOYSA-N 0 1 491.353 5.237 1 5 JKBFMN CN(C)Cc1ccc(CSCCNc2cc(Nc3ccc(F)cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1 ZINC000013726522 562984972 /nfs/dbraw/zinc/98/49/72/562984972.db2.gz YXBRWTPSYYDWIO-UHFFFAOYSA-N 0 1 489.529 5.386 1 5 JKBFMN C=COCCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+]1(C)CCCCC1 ZINC000026578222 563031008 /nfs/dbraw/zinc/03/10/08/563031008.db2.gz NBYZMFOLSZPRFW-UHFFFAOYSA-O 0 1 490.686 7.372 1 5 JKBFMN O=c1[nH]c2ccccc2n1C1CCN(CCCN(c2ccccc2)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027712324 563049817 /nfs/dbraw/zinc/04/98/17/563049817.db2.gz ZMPQNPDQXIDKPL-UHFFFAOYSA-N 0 1 471.561 5.103 1 5 JKBFMN O=[N+]([O-])[C@@H]1[C@@H](c2ccc3nc[nH]c3c2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br ZINC000028713112 563077197 /nfs/dbraw/zinc/07/71/97/563077197.db2.gz PUMGXQBGJAEZHJ-IEXUWNMDSA-N 0 1 492.377 5.097 1 5 JKBFMN COc1cc(-c2c3ccc(cc4ccc(cc5ccc(cc6ccc2[nH]6)n5)[nH]4)n3)cc(OC)c1OC ZINC000035985340 563121674 /nfs/dbraw/zinc/12/16/74/563121674.db2.gz HPZMZQYJADMXGI-UHFFFAOYSA-N 0 1 476.536 6.563 1 5 JKBFMN COc1cc(-c2c3ccc(cc4ccc(cc5ccc(cc6ccc2[nH]6)[nH]5)n4)n3)cc(OC)c1OC ZINC000035985340 563121675 /nfs/dbraw/zinc/12/16/75/563121675.db2.gz HPZMZQYJADMXGI-UHFFFAOYSA-N 0 1 476.536 6.563 1 5 JKBFMN O=C(c1c2ccccc2cc2ccccc21)N1CCN(C2CCN(C(=O)C3CCCCC3)CC2)CC1 ZINC000049034348 563198509 /nfs/dbraw/zinc/19/85/09/563198509.db2.gz HFLMAGRECQLDDB-UHFFFAOYSA-N 0 1 483.656 5.322 1 5 JKBFMN O=[N+]([O-])c1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccccc2)cc1 ZINC000049089330 563201861 /nfs/dbraw/zinc/20/18/61/563201861.db2.gz QPVNFCZDBKBOIZ-UHFFFAOYSA-N 0 1 459.303 6.563 1 5 JKBFMN O=C(NCC1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2Cc1ccco1)c1ccc([N+](=O)[O-])cc1 ZINC000061921154 563210956 /nfs/dbraw/zinc/21/09/56/563210956.db2.gz UVYWIJCABZPOPM-ABYGYWHVSA-N 0 1 493.563 5.962 3 5 JKBFMN