smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000002681597 194163641 /nfs/dbraw/zinc/16/36/41/194163641.db2.gz CDNJBYIUDHDSAE-CNSVBDKNSA-N 0 0 495.582 3.428 40 5 JGBBRN Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c(C)c3)nn12 ZINC000008901248 194492614 /nfs/dbraw/zinc/49/26/14/194492614.db2.gz FGUWPMGJAARMSA-UHFFFAOYSA-N 0 0 479.522 3.467 40 5 JGBBRN Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c(-c5ccc([N+](=O)[O-])cc5)nsc43)CC2)cc1 ZINC000012639873 195069958 /nfs/dbraw/zinc/06/99/58/195069958.db2.gz AGPZYYAPICVVTI-UHFFFAOYSA-N 0 0 496.574 3.481 40 5 JGBBRN Cc1c(N(CCCC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000224861052 195469256 /nfs/dbraw/zinc/46/92/56/195469256.db2.gz QOQJYPWQAFQFSQ-UHFFFAOYSA-N 0 0 469.947 3.298 40 5 JGBBRN COc1ccc(C(=O)C2=C3C(O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1 ZINC000103536883 130642590 /nfs/dbraw/zinc/64/25/90/130642590.db2.gz SPXLHZZSXXYQPW-OLKYXYMISA-N 0 0 496.479 3.365 40 5 JGBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000002681549 520492686 /nfs/dbraw/zinc/49/26/86/520492686.db2.gz SLVMWNQJQJUPCG-FNGUVFISSA-N 0 0 495.582 3.428 40 5 JGBBRN CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1[N+](=O)[O-] ZINC000022570349 520903026 /nfs/dbraw/zinc/90/30/26/520903026.db2.gz HBCKJXYOJWGSNC-SNVBAGLBSA-N 0 0 462.553 3.406 40 5 JGBBRN C[C@H](NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)OCc1ccccc1 ZINC000002290100 524873989 /nfs/dbraw/zinc/87/39/89/524873989.db2.gz BWSQAPOORARWIT-IEOAWGNMSA-N 0 0 463.446 3.207 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21 ZINC000028628597 525465150 /nfs/dbraw/zinc/46/51/50/525465150.db2.gz GAOSWLVYMPDPRZ-YCIYHOANSA-N 0 0 471.425 3.388 40 5 JGBBRN C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCCCN1CCOCC1 ZINC000008792335 554685789 /nfs/dbraw/zinc/68/57/89/554685789.db2.gz OFCSTMCCCZFMDP-GOSISDBHSA-N 0 0 484.556 3.198 40 5 biogenic JGBBRN O=C(NC(=S)Nc1ccccc1OC(F)F)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008831335 554722052 /nfs/dbraw/zinc/72/20/52/554722052.db2.gz VSRGPQPCHIVJOJ-UHFFFAOYSA-N 0 0 452.439 3.160 40 5 JGBBRN CCOC(=O)C[C@H](NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O)c1cccc([N+](=O)[O-])c1 ZINC000008834665 554732602 /nfs/dbraw/zinc/73/26/02/554732602.db2.gz WFJHBUUHGLFODV-KRWDZBQOSA-N 0 0 455.379 3.034 40 5 JGBBRN COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2F)cc1[N+](=O)[O-] ZINC000008894983 554784453 /nfs/dbraw/zinc/78/44/53/554784453.db2.gz IBNKSMRHCBARAG-UHFFFAOYSA-N 0 0 475.239 3.474 40 5 JGBBRN O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 ZINC000008898604 554789116 /nfs/dbraw/zinc/78/91/16/554789116.db2.gz PHEMQCKQJPDORF-UHFFFAOYSA-N 0 0 486.397 3.089 40 5 JGBBRN CCOC(=O)c1sc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C(=O)OCC)c1C ZINC000008901290 554794345 /nfs/dbraw/zinc/79/43/45/554794345.db2.gz VWHSKBCQBDCAOV-UHFFFAOYSA-N 0 0 491.522 3.407 40 5 JGBBRN Cc1ccc([N+](=O)[O-])c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1C ZINC000009064697 554883304 /nfs/dbraw/zinc/88/33/04/554883304.db2.gz NICGPJYBQDXQKB-UHFFFAOYSA-N 0 0 459.484 3.083 40 5 JGBBRN NC(=O)c1c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000009064792 554883762 /nfs/dbraw/zinc/88/37/62/554883762.db2.gz BQNYDQUZHANDRP-UHFFFAOYSA-N 0 0 473.580 3.361 40 5 JGBBRN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(C(=O)Nc3c1ccc(Cl)c3C)N1CCC[C@@H]21 ZINC000009359133 555123105 /nfs/dbraw/zinc/12/31/05/555123105.db2.gz HILNBSFOFBPYJF-GSRZOBFVSA-N 0 0 480.908 3.296 40 5 JGBBRN COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(OC)c1 ZINC000013504012 555462434 /nfs/dbraw/zinc/46/24/34/555462434.db2.gz HETZPXYMPOAJPY-JOCHJYFZSA-N 0 0 481.557 3.265 40 5 JGBBRN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc([N+](=O)[O-])c3)C2)cc1Cl ZINC000009974698 555580268 /nfs/dbraw/zinc/58/02/68/555580268.db2.gz AZQTYLBWNGAYNA-CYBMUJFWSA-N 0 0 453.904 3.296 40 5 JGBBRN O=C(CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000020061060 555624055 /nfs/dbraw/zinc/62/40/55/555624055.db2.gz WLNIJZQQGWKDGC-UHFFFAOYSA-N 0 0 498.536 3.278 40 5 JGBBRN COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000020142909 555663896 /nfs/dbraw/zinc/66/38/96/555663896.db2.gz OEGCVZRXCILTKR-UHFFFAOYSA-N 0 0 453.451 3.445 40 5 JGBBRN COC(=O)c1cccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1 ZINC000010295647 555675196 /nfs/dbraw/zinc/67/51/96/555675196.db2.gz OVZBZJKKLOHQTM-UHFFFAOYSA-N 0 0 469.475 3.215 40 5 JGBBRN Cc1ccc(CSCCNC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 ZINC000010333424 555688893 /nfs/dbraw/zinc/68/88/93/555688893.db2.gz PSPQFAMDCCSVLD-UHFFFAOYSA-N 0 0 451.570 3.027 40 5 JGBBRN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 ZINC000020239104 555733088 /nfs/dbraw/zinc/73/30/88/555733088.db2.gz BVSKBNAURHUGGK-UHFFFAOYSA-N 0 0 455.448 3.158 40 5 JGBBRN O=C(NC(=S)Nc1cccc(Br)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014269614 555759818 /nfs/dbraw/zinc/75/98/18/555759818.db2.gz TXOPOIUZGWJGFK-UHFFFAOYSA-N 0 0 465.329 3.321 40 5 JGBBRN CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000014271621 555766955 /nfs/dbraw/zinc/76/69/55/555766955.db2.gz XYCYFTMECRDTLS-UHFFFAOYSA-N 0 0 455.540 3.026 40 5 JGBBRN Cc1c(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cccc1[N+](=O)[O-] ZINC000014271632 555767044 /nfs/dbraw/zinc/76/70/44/555767044.db2.gz PLAIKFSLSQDJNN-UHFFFAOYSA-N 0 0 469.567 3.335 40 5 JGBBRN COc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1[N+](=O)[O-] ZINC000014273762 555774567 /nfs/dbraw/zinc/77/45/67/555774567.db2.gz RANSDQMTHWBABD-UHFFFAOYSA-N 0 0 490.410 3.136 40 5 JGBBRN COc1cc([C@@H]2Nc3ccccc3C(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OC ZINC000015277464 555892904 /nfs/dbraw/zinc/89/29/04/555892904.db2.gz TYDKDOYVYFEFMJ-OAQYLSRUSA-N 0 0 493.432 3.432 40 5 JGBBRN CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 ZINC000022707631 555944296 /nfs/dbraw/zinc/94/42/96/555944296.db2.gz JCDQFBDIHCARCV-UHFFFAOYSA-N 0 0 471.539 3.297 40 5 JGBBRN O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)Nc1cccc([N+](=O)[O-])c1 ZINC000023635617 556081077 /nfs/dbraw/zinc/08/10/77/556081077.db2.gz ZAGWWVLMGLEZTG-UHFFFAOYSA-N 0 0 459.414 3.187 40 5 JGBBRN CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000019818333 556385839 /nfs/dbraw/zinc/38/58/39/556385839.db2.gz FVWZIGVTMJYACI-UXHICEINSA-N 0 0 452.467 3.096 40 5 JGBBRN COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1 ZINC000057333496 569598976 /nfs/dbraw/zinc/59/89/76/569598976.db2.gz XTAJPVKQEWOZAW-UHFFFAOYSA-N 0 0 454.483 3.071 40 5 JGBBRN Cc1c(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)cccc1[N+](=O)[O-] ZINC000033393455 569625639 /nfs/dbraw/zinc/62/56/39/569625639.db2.gz WRBGQRGPTRZXIL-UHFFFAOYSA-N 0 0 453.904 3.359 40 5 JGBBRN CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000033603094 569628684 /nfs/dbraw/zinc/62/86/84/569628684.db2.gz LNFPIBVZJUIVGI-UHFFFAOYSA-N 0 0 498.565 3.227 40 5 JGBBRN COc1cccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)c1 ZINC000033722987 569632093 /nfs/dbraw/zinc/63/20/93/569632093.db2.gz QVLXFAAYWNUWSG-UHFFFAOYSA-N 0 0 483.594 3.431 40 5 JGBBRN Cc1cc(Cl)ccc1OCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000034697348 569647574 /nfs/dbraw/zinc/64/75/74/569647574.db2.gz XTSJIEDNEJMTFD-UHFFFAOYSA-N 0 0 474.945 3.121 40 5 JGBBRN O=C([O-])[C@H]1COC2(CC[NH+](Cc3ccccc3)CC2)N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000071980633 569699473 /nfs/dbraw/zinc/69/94/73/569699473.db2.gz KTUKEBABIXSWAM-LJQANCHMSA-N 0 0 459.886 3.166 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(Cl)cc3)N3CCC[C@@H]23)C1O ZINC000036322315 569763491 /nfs/dbraw/zinc/76/34/91/569763491.db2.gz PVYHLQMIDHACIG-OBZTUIKSSA-N 0 0 469.881 3.092 40 5 JGBBRN O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000036646484 569779754 /nfs/dbraw/zinc/77/97/54/569779754.db2.gz IOYJRIAVBYJMCB-UHFFFAOYSA-N 0 0 465.457 3.984 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000038772417 569807669 /nfs/dbraw/zinc/80/76/69/569807669.db2.gz XBOIBOHXGXPCDC-SFHVURJKSA-N 0 0 461.540 3.217 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[nH]c(=O)c21 ZINC000040399396 569826535 /nfs/dbraw/zinc/82/65/35/569826535.db2.gz HXEPSNWVEPLSOL-AWEZNQCLSA-N 0 0 468.857 3.448 40 5 JGBBRN O=C(C1=C2C(O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000104143129 569841940 /nfs/dbraw/zinc/84/19/40/569841940.db2.gz IEMYXSMWOYTNJU-NCXUSEDFSA-N 0 0 485.283 3.499 40 5 JGBBRN Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)o1 ZINC000106694540 569854702 /nfs/dbraw/zinc/85/47/02/569854702.db2.gz MLDYFGIOVQDPEJ-WQRHYEAKSA-N 0 0 457.464 3.058 40 5 JGBBRN O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O)Nc1ccccc1 ZINC000106711369 569854983 /nfs/dbraw/zinc/85/49/83/569854983.db2.gz RCWOZFMFKKZCAP-UYRXBGFRSA-N 0 0 468.491 3.106 40 5 JGBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000111477429 569861013 /nfs/dbraw/zinc/86/10/13/569861013.db2.gz LAGLISCEBUHUMU-SARUNTBLSA-N 0 0 481.530 3.423 40 5 JGBBRN O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccccc1[N+](=O)[O-])N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000138702932 569866310 /nfs/dbraw/zinc/86/63/10/569866310.db2.gz NQPFTJPGSWRTBO-UHFFFAOYSA-N 0 0 491.372 3.265 40 5 JGBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2OC)c1 ZINC000138851585 569866480 /nfs/dbraw/zinc/86/64/80/569866480.db2.gz QMNRNFOUHQTCBE-UHFFFAOYSA-N 0 0 465.846 3.166 40 5 JGBBRN O=C(CN1C(=O)S/C(=C/c2cccn2Cc2ccccc2[N+](=O)[O-])C1=O)N1CCCCC1 ZINC000205799583 569874379 /nfs/dbraw/zinc/87/43/79/569874379.db2.gz SMCQPLHREFZCGZ-CPNJWEJPSA-N 0 0 454.508 3.493 40 5 JGBBRN COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000216404980 569878728 /nfs/dbraw/zinc/87/87/28/569878728.db2.gz CEXFSFXINSXYIW-UHFFFAOYSA-N 0 0 477.520 3.346 40 5 JGBBRN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(Cl)cc3)N3CCC[C@H]23)C1O ZINC000217580473 569880319 /nfs/dbraw/zinc/88/03/19/569880319.db2.gz ZKVONUSPGCQWCG-LMCOJAPRSA-N 0 0 469.881 3.092 40 5 JGBBRN COC(=O)c1cn(C(=O)[C@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c2ccccc12 ZINC000222632805 569887424 /nfs/dbraw/zinc/88/74/24/569887424.db2.gz OYANSQNEMRVRNN-AWEZNQCLSA-N 0 0 459.480 3.139 40 5 JGBBRN CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000222676253 569888262 /nfs/dbraw/zinc/88/82/62/569888262.db2.gz CPGAZDOMHNHDBU-LBPRGKRZSA-N 0 0 470.309 3.452 40 5 JGBBRN CCCSc1nnc(NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)s1 ZINC000222785827 569890997 /nfs/dbraw/zinc/89/09/97/569890997.db2.gz WDQWSQQOJMBINQ-UHFFFAOYSA-N 0 0 489.601 3.142 40 5 JGBBRN CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000223132101 569900513 /nfs/dbraw/zinc/90/05/13/569900513.db2.gz ABEHUAXODYRKRY-HOTGVXAUSA-N 0 0 461.490 3.453 40 5 JGBBRN CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000223131982 569900529 /nfs/dbraw/zinc/90/05/29/569900529.db2.gz ABEHUAXODYRKRY-JKSUJKDBSA-N 0 0 461.490 3.453 40 5 JGBBRN O=[N+]([O-])c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 ZINC000223154417 569901285 /nfs/dbraw/zinc/90/12/85/569901285.db2.gz HJWFJJDCOYMEEE-GOTSBHOMSA-N 0 0 478.578 3.085 40 5 JGBBRN O=[N+]([O-])c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)cc1 ZINC000223154559 569901339 /nfs/dbraw/zinc/90/13/39/569901339.db2.gz LQVYVYHSETZPPN-PKTZIBPZSA-N 0 0 478.578 3.085 40 5 JGBBRN Cc1c(N(CC(=O)NCCOc2cccc3ccccc32)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000223560901 569916074 /nfs/dbraw/zinc/91/60/74/569916074.db2.gz XBLOSUZDNKYWNB-UHFFFAOYSA-N 0 0 457.508 3.018 40 5 JGBBRN CC[C@@H](C(=O)NC(C)(C)Cc1ccccc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223618544 569918006 /nfs/dbraw/zinc/91/80/06/569918006.db2.gz SEZUVKPDTPJFNY-SFHVURJKSA-N 0 0 463.556 3.286 40 5 JGBBRN C[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223631828 569918423 /nfs/dbraw/zinc/91/84/23/569918423.db2.gz ZVPNFRQHZBBAMA-INIZCTEOSA-N 0 0 457.508 3.098 40 5 JGBBRN C[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223652971 569919076 /nfs/dbraw/zinc/91/90/76/569919076.db2.gz ZCLBWRAOIIGLJJ-MRXNPFEDSA-N 0 0 463.556 3.242 40 5 JGBBRN CC[C@H](C(=O)NCCOc1cccc(C)c1C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000223957244 569928408 /nfs/dbraw/zinc/92/84/08/569928408.db2.gz FCOODILHJKOREG-LJQANCHMSA-N 0 0 463.556 3.260 40 5 JGBBRN 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XBVSWIQOVPCIFO-UHFFFAOYSA-N 0 0 487.520 3.108 40 5 JGBBRN COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000003849452 194364513 /nfs/dbraw/zinc/36/45/13/194364513.db2.gz QFXTYQMAILAPSB-FQEVSTJZSA-N 0 0 461.474 3.175 40 5 JGBBRN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccncc2)n1C[C@@H]1CCCO1 ZINC000006906657 194435990 /nfs/dbraw/zinc/43/59/90/194435990.db2.gz YRFIHQWTBSEGDL-INIZCTEOSA-N 0 0 470.511 3.167 40 5 JGBBRN COc1ccc(NC(=O)CN2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c([N+](=O)[O-])c1 ZINC000012644390 195073208 /nfs/dbraw/zinc/07/32/08/195073208.db2.gz VBIKPEKLYGRCMC-UHFFFAOYSA-N 0 0 485.585 3.274 40 5 JGBBRN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1 ZINC000103531595 130641992 /nfs/dbraw/zinc/64/19/92/130641992.db2.gz HTTAJJBTILUYAS-OLKYXYMISA-N 0 0 496.479 3.365 40 5 JGBBRN CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019818483 521278200 /nfs/dbraw/zinc/27/82/00/521278200.db2.gz HVYDRMDWDHCNMY-UXHICEINSA-N 0 0 452.467 3.096 40 5 JGBBRN COCCOC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccn2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000016606547 523968542 /nfs/dbraw/zinc/96/85/42/523968542.db2.gz YAYSOWDYZFPKHO-NRFANRHFSA-N 0 0 452.467 3.053 40 5 JGBBRN O=[N+]([O-])c1cccc(CS(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 ZINC000020455057 527388514 /nfs/dbraw/zinc/38/85/14/527388514.db2.gz ORHZCECXAHFOJO-UHFFFAOYSA-N 0 0 465.484 3.477 40 5 JGBBRN Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1[N+](=O)[O-] ZINC000003373336 554459844 /nfs/dbraw/zinc/45/98/44/554459844.db2.gz ZHKXBINXMAVMNP-UHFFFAOYSA-N 0 0 463.402 3.088 40 5 JGBBRN CO[C@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)O1 ZINC000004963899 554484150 /nfs/dbraw/zinc/48/41/50/554484150.db2.gz MPAYVFMSSYJEOW-HDBZGKQISA-N 0 0 460.395 3.035 40 5 JGBBRN COCCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(OC)c1OC ZINC000008792298 554685549 /nfs/dbraw/zinc/68/55/49/554685549.db2.gz 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40 5 JGBBRN O=C(c1ccco1)C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N12 ZINC000009312830 555088865 /nfs/dbraw/zinc/08/88/65/555088865.db2.gz XLHBWNLYYZPSFT-FKVLARQCSA-N 0 0 455.426 3.461 40 5 JGBBRN O=C(c1ccco1)C1=C2C(O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N12 ZINC000009313254 555089079 /nfs/dbraw/zinc/08/90/79/555089079.db2.gz ZYKKMTQQEOTIMY-FKVLARQCSA-N 0 0 455.426 3.461 40 5 JGBBRN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C(=C(C(=O)c3ccc(Cl)cc3)N3CCC[C@@H]23)C1O ZINC000009487039 555262904 /nfs/dbraw/zinc/26/29/04/555262904.db2.gz ZKVONUSPGCQWCG-NBYUQASBSA-N 0 0 469.881 3.092 40 5 JGBBRN COc1ccc([C@@H]2SCCN2S(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc1OC ZINC000013382179 555393588 /nfs/dbraw/zinc/39/35/88/555393588.db2.gz VMSWWRGAVUHNOM-SFHVURJKSA-N 0 0 469.497 3.265 40 5 JGBBRN O=[N+]([O-])c1ccc(N2CCN([C@H](c3nnnn3Cc3ccco3)c3ccccc3F)CC2)cc1 ZINC000013505102 555465455 /nfs/dbraw/zinc/46/54/55/555465455.db2.gz NERGQOQDMHRNSW-QFIPXVFZSA-N 0 0 463.473 3.273 40 5 JGBBRN CCc1nnc2sc(-c3ccc(OC)c(NC(=O)COc4ccc([N+](=O)[O-])cc4)c3)nn12 ZINC000010010350 555592507 /nfs/dbraw/zinc/59/25/07/555592507.db2.gz GIZJTFCVQXFRIJ-UHFFFAOYSA-N 0 0 454.468 3.350 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000014019442 555672021 /nfs/dbraw/zinc/67/20/21/555672021.db2.gz JIWKPPGAZLKBQO-CYBMUJFWSA-N 0 0 453.904 3.296 40 5 JGBBRN O=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014269616 555759789 /nfs/dbraw/zinc/75/97/89/555759789.db2.gz NMMDHFLGULHZHM-UHFFFAOYSA-N 0 0 465.875 3.120 40 5 JGBBRN COc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)cc1[N+](=O)[O-] ZINC000014270386 555762553 /nfs/dbraw/zinc/76/25/53/555762553.db2.gz FBAVKAAZTSCIEA-UHFFFAOYSA-N 0 0 455.246 3.401 40 5 JGBBRN Cc1c(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cccc1[N+](=O)[O-] ZINC000014271624 555766947 /nfs/dbraw/zinc/76/69/47/555766947.db2.gz JVYZQXTUJHVDPY-UHFFFAOYSA-N 0 0 469.567 3.335 40 5 JGBBRN O=C(Nc1ccc(I)cc1F)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014272889 555771365 /nfs/dbraw/zinc/77/13/65/555771365.db2.gz QOAJQWVGJBOSPB-UHFFFAOYSA-N 0 0 471.226 3.427 40 5 JGBBRN CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 ZINC000014273647 555774024 /nfs/dbraw/zinc/77/40/24/555774024.db2.gz UOVRYGRSOPSQGU-UHFFFAOYSA-N 0 0 470.507 3.189 40 5 JGBBRN CCC[C@H](C)NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000014411348 555810349 /nfs/dbraw/zinc/81/03/49/555810349.db2.gz ODHHDGJPWGWAMJ-HNNXBMFYSA-N 0 0 465.528 3.112 40 5 JGBBRN Cc1ccc2cccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2n1 ZINC000021595621 555853560 /nfs/dbraw/zinc/85/35/60/555853560.db2.gz MRVLDXVDPPPQSF-UHFFFAOYSA-N 0 0 451.508 3.415 40 5 JGBBRN CCN1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2Cl)CC1 ZINC000022709973 555945326 /nfs/dbraw/zinc/94/53/26/555945326.db2.gz UHVLXLZQFBBXKM-UHFFFAOYSA-N 0 0 473.961 3.479 40 5 JGBBRN O=C(NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000022746312 555951019 /nfs/dbraw/zinc/95/10/19/555951019.db2.gz DEWQLZJNPLKTFC-UHFFFAOYSA-N 0 0 488.507 3.076 40 5 JGBBRN NC(=O)c1c(NC(=S)NC(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CCC2 ZINC000016384213 556136653 /nfs/dbraw/zinc/13/66/53/556136653.db2.gz GJIFSQVPQDZULO-FNORWQNLSA-N 0 0 450.929 3.424 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O ZINC000016958037 556189250 /nfs/dbraw/zinc/18/92/50/556189250.db2.gz YUANUIYIQYVZJR-UHFFFAOYSA-N 0 0 470.441 3.121 40 5 JGBBRN COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2ccncc2)[C@@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000017112395 556217585 /nfs/dbraw/zinc/21/75/85/556217585.db2.gz ONSLGYPPXYOJSG-WPWBMXPQSA-N 0 0 458.474 3.374 40 5 JGBBRN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000018087696 556285957 /nfs/dbraw/zinc/28/59/57/556285957.db2.gz HZOKNNUDXLLVKD-FSSWDIPSSA-N 0 0 479.420 3.499 40 5 JGBBRN CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019818358 556385801 /nfs/dbraw/zinc/38/58/01/556385801.db2.gz QAEQZBKQQVTABL-WOJBJXKFSA-N 0 0 452.467 3.096 40 5 JGBBRN COC(=O)c1ccc(/C=C(/c2ccc([N+](=O)[O-])o2)S(=O)(=O)c2ccc(NC(C)=O)cc2)o1 ZINC000031759558 556402743 /nfs/dbraw/zinc/40/27/43/556402743.db2.gz JWZVKXBMKRDFNU-WQRHYEAKSA-N 0 0 460.420 3.498 40 5 JGBBRN COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)C1=O ZINC000032124965 556428380 /nfs/dbraw/zinc/42/83/80/556428380.db2.gz YKMYXQWXBWAONU-WQRHYEAKSA-N 0 0 489.531 3.363 40 5 JGBBRN CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](C)NC(=O)c1ccco1 ZINC000057291884 569595831 /nfs/dbraw/zinc/59/58/31/569595831.db2.gz VOYHYZGGPJGJCD-CYBMUJFWSA-N 0 0 458.500 3.329 40 5 JGBBRN CC1CCN(c2cc(N3CCC(C)CC3)c([N+](=O)[O-])c3c2Cc2c(=O)[nH]c(=O)[nH]c2O3)CC1 ZINC000059442720 569603902 /nfs/dbraw/zinc/60/39/02/569603902.db2.gz DTSPQSFNCRXVLD-UHFFFAOYSA-N 0 0 455.515 3.141 40 5 JGBBRN CCN1CCN(C(=O)c2cc3c4ccccc4n4c3c(n2)c2ccc(OC)c(OC)c2c4=O)CC1 ZINC000062001265 569610201 /nfs/dbraw/zinc/61/02/01/569610201.db2.gz COZSRJRNODXIFK-UHFFFAOYSA-N 0 0 470.529 3.387 40 5 biogenic JGBBRN O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000033627443 569629062 /nfs/dbraw/zinc/62/90/62/569629062.db2.gz MUPJMJKARVHJOV-UHFFFAOYSA-N 0 0 453.476 3.364 40 5 JGBBRN CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000033773434 569634248 /nfs/dbraw/zinc/63/42/48/569634248.db2.gz PXKRISCVTNZOAA-UHFFFAOYSA-N 0 0 498.565 3.113 40 5 JGBBRN Cc1ccc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)cc1[N+](=O)[O-] ZINC000034767454 569658759 /nfs/dbraw/zinc/65/87/59/569658759.db2.gz SYYYISVJFAHUOC-OETAKHSWSA-N 0 0 480.908 3.296 40 5 JGBBRN COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)cc1 ZINC000035104847 569675048 /nfs/dbraw/zinc/67/50/48/569675048.db2.gz JHDXLMXHCSDVHP-OAHLLOKOSA-N 0 0 498.565 3.191 40 5 JGBBRN O=C(C=Cc1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000035415601 569692137 /nfs/dbraw/zinc/69/21/37/569692137.db2.gz DOFKZIWJZKIRRD-DILAKDLXSA-N 0 0 474.429 3.466 40 5 JGBBRN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000035851747 569716575 /nfs/dbraw/zinc/71/65/75/569716575.db2.gz SNEZOXROAPVRQK-PLOUGOBLSA-N 0 0 480.908 3.296 40 5 JGBBRN COC(=O)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000100961665 569777868 /nfs/dbraw/zinc/77/78/68/569777868.db2.gz HRZYQCWAWVJHII-FKBYEOEOSA-N 0 0 473.441 3.433 40 5 JGBBRN CC1=C[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N2c2ccccc21 ZINC000101488202 569799510 /nfs/dbraw/zinc/79/95/10/569799510.db2.gz DRNYDDWCKMAVEX-KGZUAYNTSA-N 0 0 487.512 3.232 40 5 JGBBRN O=c1c2cc3c(ccn(-c4nc(C5CCCCC5)n[nH]4)c3=O)nc2ccn1Cc1ccccn1 ZINC000040399030 569826097 /nfs/dbraw/zinc/82/60/97/569826097.db2.gz IQZUDRJBGZNHJP-UHFFFAOYSA-N 0 0 453.506 3.310 40 5 JGBBRN COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21 ZINC000040399307 569826285 /nfs/dbraw/zinc/82/62/85/569826285.db2.gz ALCAKIRXJLGWAC-CYBMUJFWSA-N 0 0 484.856 3.148 40 5 JGBBRN O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21 ZINC000040399304 569826324 /nfs/dbraw/zinc/82/63/24/569826324.db2.gz FRUNOYRYAFWMHC-AWEZNQCLSA-N 0 0 454.830 3.140 40 5 JGBBRN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21 ZINC000040399302 569826432 /nfs/dbraw/zinc/82/64/32/569826432.db2.gz ZYXSFTKNEQZBSX-AWEZNQCLSA-N 0 0 454.830 3.140 40 5 JGBBRN O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21 ZINC000040399303 569826440 /nfs/dbraw/zinc/82/64/40/569826440.db2.gz FRUNOYRYAFWMHC-CQSZACIVSA-N 0 0 454.830 3.140 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(=C(C(=O)c3ccco3)N3c4ccccc4C=C[C@@H]23)C1O ZINC000103904367 569838946 /nfs/dbraw/zinc/83/89/46/569838946.db2.gz HTCZVYAVWCEEIZ-VAFVZNMKSA-N 0 0 485.452 3.469 40 5 JGBBRN Cc1cc(=O)[nH]c(Sc2ccc(C=c3sc4nc5ccccc5n4c3=O)cc2[N+](=O)[O-])n1 ZINC000106945147 569855942 /nfs/dbraw/zinc/85/59/42/569855942.db2.gz GYVTVXRRCMBMDL-LICLKQGHSA-N 0 0 463.500 3.320 40 5 JGBBRN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1[N+](=O)[O-])N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000139125564 569867272 /nfs/dbraw/zinc/86/72/72/569867272.db2.gz QYXFFDLDSQRTHL-HDICACEKSA-N 0 0 450.407 3.012 40 5 JGBBRN COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O ZINC000205820304 569874454 /nfs/dbraw/zinc/87/44/54/569874454.db2.gz XHTKRLBDWHAIAR-VCHYOVAHSA-N 0 0 458.448 3.392 40 5 JGBBRN Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)cc1[N+](=O)[O-] ZINC000214655507 569876850 /nfs/dbraw/zinc/87/68/50/569876850.db2.gz HLSMJEYHOWNHKT-WOJGMQOQSA-N 0 0 457.464 3.058 40 5 JGBBRN O=C(COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1)N1CCOCC1 ZINC000215000069 569877105 /nfs/dbraw/zinc/87/71/05/569877105.db2.gz VFXRYSIPPBHULA-DEDYPNTBSA-N 0 0 483.502 3.069 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000222730375 569889745 /nfs/dbraw/zinc/88/97/45/569889745.db2.gz GLJWWCVZGBXCAA-INIZCTEOSA-N 0 0 477.539 3.098 40 5 JGBBRN CCCSc1nnc(NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1 ZINC000223443015 569911544 /nfs/dbraw/zinc/91/15/44/569911544.db2.gz LBYXIIBCCSKDEL-UHFFFAOYSA-N 0 0 473.602 3.442 40 5 JGBBRN CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000223463102 569912193 /nfs/dbraw/zinc/91/21/93/569912193.db2.gz PJZSFXOISSULRV-KRWDZBQOSA-N 0 0 473.526 3.324 40 5 JGBBRN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCc1ccc(F)cc1 ZINC000223525558 569914517 /nfs/dbraw/zinc/91/45/17/569914517.db2.gz DPCJQFBLVXKYSW-UHFFFAOYSA-N 0 0 457.483 3.288 40 5 JGBBRN Cc1cccc(OCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 ZINC000223525467 569914519 /nfs/dbraw/zinc/91/45/19/569914519.db2.gz SHOBULWTVHSQOY-UHFFFAOYSA-N 0 0 469.519 3.294 40 5 JGBBRN Cc1ccccc1OCCNC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000223528027 569914640 /nfs/dbraw/zinc/91/46/40/569914640.db2.gz ZGNRYWQDCPFHTM-UHFFFAOYSA-N 0 0 469.519 3.294 40 5 JGBBRN CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000223553914 569915787 /nfs/dbraw/zinc/91/57/87/569915787.db2.gz ZMBHMASCZFVNQY-GOSISDBHSA-N 0 0 457.527 3.358 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc2ccccc2c1)S(C)(=O)=O ZINC000223606179 569917697 /nfs/dbraw/zinc/91/76/97/569917697.db2.gz YVDGSZZOHHZLCC-UHFFFAOYSA-N 0 0 457.508 3.018 40 5 JGBBRN Cc1c(N(CC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000223630196 569918352 /nfs/dbraw/zinc/91/83/52/569918352.db2.gz CIONSAYZKRWABK-UHFFFAOYSA-N 0 0 457.508 3.018 40 5 JGBBRN CS(=O)(=O)N(CCCC(=O)NCCOc1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1 ZINC000223636017 569918561 /nfs/dbraw/zinc/91/85/61/569918561.db2.gz XXZDSQDUOXKUMH-UHFFFAOYSA-N 0 0 471.535 3.489 40 5 JGBBRN COc1cc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)ccc1[N+](=O)[O-] ZINC000223750659 569922055 /nfs/dbraw/zinc/92/20/55/569922055.db2.gz FFWNSEFJBUOWCP-KRWDZBQOSA-N 0 0 455.511 3.458 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCOc1ccccc1C(C)C)S(C)(=O)=O ZINC000223824682 569924390 /nfs/dbraw/zinc/92/43/90/569924390.db2.gz KAURBENJBHGDKH-UHFFFAOYSA-N 0 0 493.582 3.468 40 5 JGBBRN CC[C@@H](C(=O)NCCOc1cc(C)ccc1C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224037254 569931438 /nfs/dbraw/zinc/93/14/38/569931438.db2.gz DBJNLOKIAJRJFT-IBGZPJMESA-N 0 0 463.556 3.260 40 5 JGBBRN COc1ccc(CN(C(=O)COc2ccc([N+](=O)[O-])c(OC)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 ZINC000224071565 569932383 /nfs/dbraw/zinc/93/23/83/569932383.db2.gz PBRZFOJJRIVXOI-KRWDZBQOSA-N 0 0 485.537 3.467 40 5 JGBBRN CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224484003 569945929 /nfs/dbraw/zinc/94/59/29/569945929.db2.gz PGEMWTUFSVRUCO-NRFANRHFSA-N 0 0 475.567 3.004 40 5 JGBBRN COc1cc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)ccc1[N+](=O)[O-] ZINC000224510980 569946783 /nfs/dbraw/zinc/94/67/83/569946783.db2.gz HJDYPWPGCYORDC-GOSISDBHSA-N 0 0 457.527 3.214 40 5 JGBBRN CC[C@@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224786457 569957530 /nfs/dbraw/zinc/95/75/30/569957530.db2.gz NBFRIXJSEXTERU-HNNXBMFYSA-N 0 0 491.551 3.305 40 5 JGBBRN Cc1ccc(OCCNC(=O)CCCN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)c(C)c1 ZINC000224861948 569960552 /nfs/dbraw/zinc/96/05/52/569960552.db2.gz BYZCLABWMWDKEK-UHFFFAOYSA-N 0 0 463.556 3.261 40 5 JGBBRN CS(=O)(=O)N(CCCC(=O)NCCc1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000224935930 569964064 /nfs/dbraw/zinc/96/40/64/569964064.db2.gz JUKFBCQPDOUMBP-UHFFFAOYSA-N 0 0 457.911 3.292 40 5 JGBBRN CC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000225175232 569980365 /nfs/dbraw/zinc/98/03/65/569980365.db2.gz ZQXFVODGTWYNCH-HNAYVOBHSA-N 0 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JGBBRN Cc1cccnc1NC(=O)CSc1nnc([C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)n1C ZINC000409124374 570137249 /nfs/dbraw/zinc/13/72/49/570137249.db2.gz BMTIVUCAUFSYMK-GOSISDBHSA-N 0 0 483.554 3.285 40 5 JGBBRN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2)n1C ZINC000409124800 570137405 /nfs/dbraw/zinc/13/74/05/570137405.db2.gz CPTDAARUUJJASS-AWEZNQCLSA-N 0 0 454.512 3.254 40 5 JGBBRN Cc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C ZINC000409128712 570139203 /nfs/dbraw/zinc/13/92/03/570139203.db2.gz GMPMRNQMPRAJHD-UHFFFAOYSA-N 0 0 454.512 3.001 40 5 JGBBRN O=C(CN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O)N1CCOCC1 ZINC000409131236 570140275 /nfs/dbraw/zinc/14/02/75/570140275.db2.gz MNGRDTPOGYALNK-DEDYPNTBSA-N 0 0 483.502 3.069 40 5 JGBBRN CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)NCc2ccccc2)n1C ZINC000409134609 570141631 /nfs/dbraw/zinc/14/16/31/570141631.db2.gz WOSNDOSTDIEUHC-FQEVSTJZSA-N 0 0 482.566 3.259 40 5 JGBBRN CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)NC2CCCCC2)n1C ZINC000409139187 570143761 /nfs/dbraw/zinc/14/37/61/570143761.db2.gz BBDKFVFIEWMQDS-IBGZPJMESA-N 0 0 474.587 3.391 40 5 JGBBRN CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)NCCc2ccccc2)n1C ZINC000409145469 570146650 /nfs/dbraw/zinc/14/66/50/570146650.db2.gz QJEPJCVLEUQVHH-OAQYLSRUSA-N 0 0 496.593 3.301 40 5 JGBBRN CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2nccs2)n[nH]1 ZINC000409153379 570149758 /nfs/dbraw/zinc/14/97/58/570149758.db2.gz LJRPMZUUGZRQHA-CQSZACIVSA-N 0 0 461.529 3.027 40 5 JGBBRN CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ccccc2[N+](=O)[O-])c1=S ZINC000409158260 570151184 /nfs/dbraw/zinc/15/11/84/570151184.db2.gz XYUKCIRFICMGBZ-UHFFFAOYSA-N 0 0 454.512 3.219 40 5 JGBBRN CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000409161732 570152229 /nfs/dbraw/zinc/15/22/29/570152229.db2.gz APNZDZXVZAZXNP-UHFFFAOYSA-N 0 0 498.565 3.113 40 5 JGBBRN O=C(COC(=O)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000409177343 570157473 /nfs/dbraw/zinc/15/74/73/570157473.db2.gz DZLJTYDEBXOUET-UHFFFAOYSA-N 0 0 470.415 3.376 40 5 JGBBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409178189 570157881 /nfs/dbraw/zinc/15/78/81/570157881.db2.gz JSVSMVSURVQDGQ-GTENMVSRSA-N 0 0 469.544 3.076 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000409223323 570175266 /nfs/dbraw/zinc/17/52/66/570175266.db2.gz YXVNQKCHSJTRBT-UHFFFAOYSA-N 0 0 455.492 3.399 40 5 JGBBRN COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c([N+](=O)[O-])cc1OC ZINC000409242134 570182394 /nfs/dbraw/zinc/18/23/94/570182394.db2.gz MNWJFDYNNXLZRW-REZTVBANSA-N 0 0 461.427 3.426 40 5 JGBBRN C[C@@H](CO)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329060273 570183302 /nfs/dbraw/zinc/18/33/02/570183302.db2.gz WKSBSQULBWMGJQ-ZDUSSCGKSA-N 0 0 463.416 3.199 40 5 JGBBRN CCOc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])cc(Br)c1OC ZINC000408565103 570203049 /nfs/dbraw/zinc/20/30/49/570203049.db2.gz HRJXYVUXFNCINM-DRWCTHJISA-N 0 0 476.327 3.378 40 5 JGBBRN CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3cccc(OCC)c3)CC2)c([N+](=O)[O-])c1 ZINC000408571793 570204785 /nfs/dbraw/zinc/20/47/85/570204785.db2.gz GANGFIYUGYORSJ-UHFFFAOYSA-N 0 0 486.550 3.007 40 5 JGBBRN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccncc2)n1C[C@H]1CCCO1 ZINC000006906664 194436336 /nfs/dbraw/zinc/43/63/36/194436336.db2.gz YRFIHQWTBSEGDL-MRXNPFEDSA-N 0 0 470.511 3.167 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1N=Cc3ccccc3[C@@H]21 ZINC000009353862 194709099 /nfs/dbraw/zinc/70/90/99/194709099.db2.gz LQOBGSNNHUIBBD-CGXNFDGLSA-N 0 0 460.490 3.397 40 5 JGBBRN CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1CC ZINC000059116469 195389256 /nfs/dbraw/zinc/38/92/56/195389256.db2.gz GBVLLEFLPGGPAD-UHFFFAOYSA-N 0 0 468.539 3.429 40 5 JGBBRN COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)C1=O ZINC000409230705 195504790 /nfs/dbraw/zinc/50/47/90/195504790.db2.gz FSEXMIOVXPBAHG-LDADJPATSA-N 0 0 492.444 3.403 40 5 JGBBRN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12)c1ccccc1 ZINC000103523305 130641520 /nfs/dbraw/zinc/64/15/20/130641520.db2.gz CKFQPTMUNIKVGX-WBADGQHESA-N 0 0 466.453 3.356 40 5 JGBBRN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12)c1ccccc1 ZINC000103523298 130641566 /nfs/dbraw/zinc/64/15/66/130641566.db2.gz CKFQPTMUNIKVGX-MYDTUXCISA-N 0 0 466.453 3.356 40 5 JGBBRN CC(C)C[C@@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000013505152 519254573 /nfs/dbraw/zinc/25/45/73/519254573.db2.gz UOJCJYRCQUWIPP-NRFANRHFSA-N 0 0 479.541 3.268 40 5 JGBBRN COc1cc(C(=O)NC(=S)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc(OC)c1OC ZINC000016195212 522100158 /nfs/dbraw/zinc/10/01/58/522100158.db2.gz WSGSTWMXFFFLIW-UHFFFAOYSA-N 0 0 494.957 3.111 40 5 JGBBRN COc1cc(OC)cc(C(=O)NC(=S)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)c1 ZINC000016194901 522849069 /nfs/dbraw/zinc/84/90/69/522849069.db2.gz HRPXDSUJIDSFFT-UHFFFAOYSA-N 0 0 464.931 3.102 40 5 JGBBRN COCCOC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccn2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000016606550 523968211 /nfs/dbraw/zinc/96/82/11/523968211.db2.gz YAYSOWDYZFPKHO-OAQYLSRUSA-N 0 0 452.467 3.053 40 5 JGBBRN Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)n1 ZINC000013425231 524601557 /nfs/dbraw/zinc/60/15/57/524601557.db2.gz KECZIOLPSWXQBS-UHFFFAOYSA-N 0 0 459.557 3.462 40 5 JGBBRN COc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1Br ZINC000016226677 524665216 /nfs/dbraw/zinc/66/52/16/524665216.db2.gz FPAXDRHGXZMTIW-UHFFFAOYSA-N 0 0 455.246 3.401 40 5 JGBBRN COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1C ZINC000020009008 525071228 /nfs/dbraw/zinc/07/12/28/525071228.db2.gz LAJZGXIMYHIFOV-NRFANRHFSA-N 0 0 469.519 3.440 40 5 JGBBRN Cc1onc(C(=O)Nc2ccc(Cn3cc(Br)cn3)cc2)c1Cn1cc([N+](=O)[O-])cn1 ZINC000022743595 526855855 /nfs/dbraw/zinc/85/58/55/526855855.db2.gz WPSYCRUOWQDIIW-UHFFFAOYSA-N 0 0 486.286 3.396 40 5 JGBBRN COc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000000853200 553798804 /nfs/dbraw/zinc/79/88/04/553798804.db2.gz DIALWNIRPSEJKK-UHFFFAOYSA-N 0 0 499.545 3.432 40 5 JGBBRN COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000000853202 553798848 /nfs/dbraw/zinc/79/88/48/553798848.db2.gz QYRLQGAPNONXNY-UHFFFAOYSA-N 0 0 499.545 3.432 40 5 JGBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000002282626 554131720 /nfs/dbraw/zinc/13/17/20/554131720.db2.gz QJYVCACTPRKAJX-SQWSFHKJSA-N 0 0 483.933 3.360 40 5 JGBBRN CO[C@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)O1 ZINC000004963908 554484038 /nfs/dbraw/zinc/48/40/38/554484038.db2.gz MPAYVFMSSYJEOW-VEFTVXKRSA-N 0 0 460.395 3.035 40 5 JGBBRN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)NCCCn1ccnc1 ZINC000008791869 554685180 /nfs/dbraw/zinc/68/51/80/554685180.db2.gz NKIBVJSMRVZBMR-UHFFFAOYSA-N 0 0 451.486 3.374 40 5 biogenic JGBBRN CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1 ZINC000008831622 554723147 /nfs/dbraw/zinc/72/31/47/554723147.db2.gz ONAXJHZWTNQIHR-UHFFFAOYSA-N 0 0 455.540 3.026 40 5 JGBBRN COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000008897558 554787795 /nfs/dbraw/zinc/78/77/95/554787795.db2.gz ZANIBJPCOVXWPJ-UHFFFAOYSA-N 0 0 491.957 3.052 40 5 JGBBRN O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccc(I)c1 ZINC000008902356 554796336 /nfs/dbraw/zinc/79/63/36/554796336.db2.gz IHVOVBDYYLRODV-UHFFFAOYSA-N 0 0 453.236 3.288 40 5 JGBBRN CC(C)(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](c4ccccc4)C[C@@H]32)C1=O ZINC000009430412 555198147 /nfs/dbraw/zinc/19/81/47/555198147.db2.gz USNVOFYIDZDVOB-OYRDERLMSA-N 0 0 462.506 3.377 40 5 JGBBRN Cc1ccc(S(=O)(=O)Oc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)cc1[N+](=O)[O-] ZINC000013424056 555398205 /nfs/dbraw/zinc/39/82/05/555398205.db2.gz BEOSRYBTSUEFNT-MTJSOVHGSA-N 0 0 493.522 3.441 40 5 JGBBRN COC(=O)c1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 ZINC000013632187 555541865 /nfs/dbraw/zinc/54/18/65/555541865.db2.gz OGNXKLURUNDRDV-UHFFFAOYSA-N 0 0 469.475 3.215 40 5 JGBBRN O=C(CNC(=O)c1cccs1)NCC(=O)OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000010000469 555589790 /nfs/dbraw/zinc/58/97/90/555589790.db2.gz ZGAGEOIZIYDZOO-UHFFFAOYSA-N 0 0 469.475 3.038 40 5 JGBBRN CCc1nnc2sc(-c3ccc(OC)c(NC(=O)COc4ccccc4[N+](=O)[O-])c3)nn12 ZINC000010010349 555592555 /nfs/dbraw/zinc/59/25/55/555592555.db2.gz CTFOOFRIVXDVPR-UHFFFAOYSA-N 0 0 454.468 3.350 40 5 JGBBRN COc1ccc(CNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1OC ZINC000020046925 555617199 /nfs/dbraw/zinc/61/71/99/555617199.db2.gz XEIFTOFOLMHWTA-UHFFFAOYSA-N 0 0 485.518 3.124 40 5 JGBBRN O=C(NC(=S)Nc1ccc(I)cn1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000014275604 555781191 /nfs/dbraw/zinc/78/11/91/555781191.db2.gz KCAQEDPVFWQZGM-UHFFFAOYSA-N 0 0 497.318 3.321 40 5 JGBBRN COc1ccc(-n2nc3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3n2)cc1 ZINC000014278426 555788535 /nfs/dbraw/zinc/78/85/35/555788535.db2.gz KHARMNBGCLHNTM-UHFFFAOYSA-N 0 0 474.477 3.426 40 5 JGBBRN O=C(NC(=S)Nc1ccc(Br)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022575019 555938410 /nfs/dbraw/zinc/93/84/10/555938410.db2.gz RODIVWALZYLANV-UHFFFAOYSA-N 0 0 465.329 3.321 40 5 JGBBRN Cc1nnc2sc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3)nn12 ZINC000022575498 555938680 /nfs/dbraw/zinc/93/86/80/555938680.db2.gz DQYSXFLUPAJLQU-UHFFFAOYSA-N 0 0 465.495 3.158 40 5 JGBBRN COc1ccc(C(=O)N(Cc2ccc(OCC(N)=O)c(OC)c2)C2CCCCC2)cc1[N+](=O)[O-] ZINC000022707538 555943998 /nfs/dbraw/zinc/94/39/98/555943998.db2.gz TYCFUMKGGBKUCE-UHFFFAOYSA-N 0 0 471.510 3.451 40 5 JGBBRN CCCOC(=O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 ZINC000022708237 555944770 /nfs/dbraw/zinc/94/47/70/555944770.db2.gz LQRCWTKFVGMPDG-UHFFFAOYSA-N 0 0 472.523 3.125 40 5 JGBBRN Cc1nnc2sc(-c3ccc(C)c(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)nn12 ZINC000022716066 555947445 /nfs/dbraw/zinc/94/74/45/555947445.db2.gz KFUWXSGEKDKKRP-UHFFFAOYSA-N 0 0 479.522 3.467 40 5 JGBBRN CCc1nnc2sc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3)nn12 ZINC000022716062 555947462 /nfs/dbraw/zinc/94/74/62/555947462.db2.gz SINCQASLXLMUKC-UHFFFAOYSA-N 0 0 479.522 3.412 40 5 JGBBRN Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 ZINC000022753649 555953458 /nfs/dbraw/zinc/95/34/58/555953458.db2.gz LXCPGKLRISWTJR-UHFFFAOYSA-N 0 0 494.577 3.489 40 5 JGBBRN O=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc2c(c1)OCCO2 ZINC000022755982 555954135 /nfs/dbraw/zinc/95/41/35/555954135.db2.gz SQLCELSTTSPWCL-UHFFFAOYSA-N 0 0 496.467 3.222 40 5 JGBBRN O=C(C=Cc1ccco1)NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000016430047 556138912 /nfs/dbraw/zinc/13/89/12/556138912.db2.gz JOAHJEKKXUZPDM-GQCTYLIASA-N 0 0 454.430 3.443 40 5 JGBBRN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=NN1[C@@H]2C(=O)Nc1ccccc1 ZINC000017860418 556269075 /nfs/dbraw/zinc/26/90/75/556269075.db2.gz BMHBAANJEBYHQF-YCAMKHIRSA-N 0 0 495.495 3.421 40 5 JGBBRN COc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)n2)cc1OC ZINC000013083853 556281123 /nfs/dbraw/zinc/28/11/23/556281123.db2.gz BSBJSPQKTLJJMQ-HNNXBMFYSA-N 0 0 474.495 3.230 40 5 JGBBRN COc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)n2)cc1OC ZINC000013083851 556281135 /nfs/dbraw/zinc/28/11/35/556281135.db2.gz BSBJSPQKTLJJMQ-OAHLLOKOSA-N 0 0 474.495 3.230 40 5 JGBBRN Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000018422056 556321085 /nfs/dbraw/zinc/32/10/85/556321085.db2.gz ABUFSBKTTFAISX-QFIPXVFZSA-N 0 0 487.468 3.292 40 5 JGBBRN COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)cc1 ZINC000035104848 569675068 /nfs/dbraw/zinc/67/50/68/569675068.db2.gz JHDXLMXHCSDVHP-HNNXBMFYSA-N 0 0 498.565 3.191 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccccc3)N3N=Cc4ccccc4[C@@H]23)C1O ZINC000101344187 569793775 /nfs/dbraw/zinc/79/37/75/569793775.db2.gz DXSAHCHJDKAGLU-LWSSLDFYSA-N 0 0 496.479 3.365 40 5 JGBBRN O=c1c2cc3c(ccn(-c4nc(C5CCCCC5)n[nH]4)c3=O)nc2ccn1Cc1cccnc1 ZINC000040399031 569826238 /nfs/dbraw/zinc/82/62/38/569826238.db2.gz AUXIBCGQJFLUKG-UHFFFAOYSA-N 0 0 453.506 3.310 40 5 JGBBRN O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[nH]c(=O)c21 ZINC000040399399 569826509 /nfs/dbraw/zinc/82/65/09/569826509.db2.gz NLGGLAFNMRXKMM-AWEZNQCLSA-N 0 0 454.830 3.140 40 5 JGBBRN CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)CC1 ZINC000040717794 569830438 /nfs/dbraw/zinc/83/04/38/569830438.db2.gz DZDIIPIONQURMV-UHFFFAOYSA-N 0 0 495.580 3.378 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1c3ccccc3C=NN1[C@@H]2C(=O)C(C)(C)C ZINC000103559360 569836269 /nfs/dbraw/zinc/83/62/69/569836269.db2.gz LQOBGSNNHUIBBD-NCYKPQTJSA-N 0 0 460.490 3.397 40 5 JGBBRN Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000104045969 569840186 /nfs/dbraw/zinc/84/01/86/569840186.db2.gz OHWMQSUALPPHJK-FLFXDLLNSA-N 0 0 480.908 3.296 40 5 JGBBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)o1 ZINC000107872473 569857734 /nfs/dbraw/zinc/85/77/34/569857734.db2.gz IZPUYHWJWMQVIM-YVLHZVERSA-N 0 0 464.390 3.255 40 5 JGBBRN CCOc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)cc1[N+](=O)[O-] ZINC000108042456 569858407 /nfs/dbraw/zinc/85/84/07/569858407.db2.gz XZTJMNKXEVBMTJ-QPEQYQDCSA-N 0 0 494.254 3.229 40 5 JGBBRN COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)cc1 ZINC000108247043 569859275 /nfs/dbraw/zinc/85/92/75/569859275.db2.gz LLKFJFCLUXCFEG-AWEZNQCLSA-N 0 0 484.538 3.262 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2F)n1C ZINC000108893257 569859766 /nfs/dbraw/zinc/85/97/66/569859766.db2.gz YNHUKGOCFJJKMP-ZDUSSCGKSA-N 0 0 472.502 3.393 40 5 JGBBRN Cc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)cc1[N+](=O)[O-] ZINC000108914871 569859839 /nfs/dbraw/zinc/85/98/39/569859839.db2.gz QHSYDSLVLPCSHO-ZDUSSCGKSA-N 0 0 472.502 3.393 40 5 JGBBRN O=c1[nH]nc(-c2ccc(Br)cc2)c2c1Nc1nnnn1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000112000261 569861123 /nfs/dbraw/zinc/86/11/23/569861123.db2.gz TVPZIOMXWUNCFE-INIZCTEOSA-N 0 0 467.243 3.201 40 5 JGBBRN CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000138575276 569865926 /nfs/dbraw/zinc/86/59/26/569865926.db2.gz GLUFQSAGCOIFMN-UHFFFAOYSA-N 0 0 471.466 3.452 40 5 JGBBRN CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)cc1 ZINC000138745515 569866356 /nfs/dbraw/zinc/86/63/56/569866356.db2.gz GBHJCMCJGAGUMJ-GOSISDBHSA-N 0 0 497.504 3.395 40 5 JGBBRN COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC1=O ZINC000138874803 569866552 /nfs/dbraw/zinc/86/65/52/569866552.db2.gz VHKMJRNHAOPBBD-CYBMUJFWSA-N 0 0 461.858 3.100 40 5 JGBBRN C[C@@H](NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000222662130 569887932 /nfs/dbraw/zinc/88/79/32/569887932.db2.gz DGXAHOCWTDMZIO-QGZVFWFLSA-N 0 0 497.529 3.439 40 5 JGBBRN CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000222842399 569892451 /nfs/dbraw/zinc/89/24/51/569892451.db2.gz PZRGQRAAFIQKRE-FQEVSTJZSA-N 0 0 473.526 3.323 40 5 JGBBRN CCCSc1nnc(NC(=O)[C@H](CC)N(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)s1 ZINC000223121442 569900122 /nfs/dbraw/zinc/90/01/22/569900122.db2.gz VEVAVKHZXZTEOG-LBPRGKRZSA-N 0 0 489.601 3.140 40 5 JGBBRN CS(=O)(=O)N(CCCC(=O)NCC1(c2ccccc2)CCOCC1)c1cccc([N+](=O)[O-])c1 ZINC000223131524 569900457 /nfs/dbraw/zinc/90/04/57/569900457.db2.gz DCHVXENPDUHKNY-UHFFFAOYSA-N 0 0 475.567 3.006 40 5 JGBBRN CCCSc1nnc(NC(=O)CCCN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1 ZINC000223547476 569915538 /nfs/dbraw/zinc/91/55/38/569915538.db2.gz CTHDLWGSFDJLQQ-UHFFFAOYSA-N 0 0 459.575 3.133 40 5 JGBBRN CS(=O)(=O)N(CCCC(=O)NCCOc1cccc2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000223566887 569916376 /nfs/dbraw/zinc/91/63/76/569916376.db2.gz JUTJROYWBLWAAK-UHFFFAOYSA-N 0 0 471.535 3.489 40 5 JGBBRN CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000223664904 569919433 /nfs/dbraw/zinc/91/94/33/569919433.db2.gz UFAVQECIJRCGFF-RTWAWAEBSA-N 0 0 451.508 3.316 40 5 JGBBRN COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000223699413 569920354 /nfs/dbraw/zinc/92/03/54/569920354.db2.gz VPZKMFBTOINACF-SFTDATJTSA-N 0 0 451.508 3.316 40 5 JGBBRN C[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223724077 569921220 /nfs/dbraw/zinc/92/12/20/569921220.db2.gz ZCFFSRDJSJNRFX-MRXNPFEDSA-N 0 0 463.556 3.242 40 5 JGBBRN CC[C@H](C(=O)NCCOc1ccccc1C(C)C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223823042 569924367 /nfs/dbraw/zinc/92/43/67/569924367.db2.gz WIYSZHMSXSTOCV-HXUWFJFHSA-N 0 0 463.556 3.458 40 5 JGBBRN COc1ccccc1[C@@H](C)NC(=O)CCCN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223900070 569926605 /nfs/dbraw/zinc/92/66/05/569926605.db2.gz SXGVHDCXBGOEOD-OAHLLOKOSA-N 0 0 465.528 3.036 40 5 JGBBRN COc1ccccc1[C@H](C)NC(=O)CCCN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223900123 569926697 /nfs/dbraw/zinc/92/66/97/569926697.db2.gz SXGVHDCXBGOEOD-HNNXBMFYSA-N 0 0 465.528 3.036 40 5 JGBBRN Cc1ccc(OCCNC(=O)CCCN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c(C)c1 ZINC000224854854 569960418 /nfs/dbraw/zinc/96/04/18/569960418.db2.gz VUQHGRQMQMNGCN-UHFFFAOYSA-N 0 0 463.556 3.261 40 5 JGBBRN O=C(COc1ccc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)cc1)NC12CC3CC(CC(C3)C1)C2 ZINC000408602214 569969363 /nfs/dbraw/zinc/96/93/63/569969363.db2.gz BBISBSNSVRKAET-ZZXKWVIFSA-N 0 0 466.494 3.430 40 5 JGBBRN COc1cccc(C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@@H]3C2=O)c1 ZINC000408641014 569989154 /nfs/dbraw/zinc/98/91/54/569989154.db2.gz CABHZDZWWZYYIL-QPJICYPMSA-N 0 0 477.473 3.041 40 5 JGBBRN CC1=CC[C@H]2C(=O)N(N(CC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2C1 ZINC000408651168 569994188 /nfs/dbraw/zinc/99/41/88/569994188.db2.gz NDHFHNKQLQQLMQ-UXHICEINSA-N 0 0 492.444 3.084 40 5 JGBBRN C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc([N+](=O)[O-])cc5)C4)c3)C(=O)[C@H]2C1 ZINC000408653128 569995358 /nfs/dbraw/zinc/99/53/58/569995358.db2.gz DVPMQTDFURCZPN-AERDPVEMSA-N 0 0 491.500 3.479 40 5 JGBBRN Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@@H]4C3=O)cc2)cc1[N+](=O)[O-] ZINC000408654943 569996502 /nfs/dbraw/zinc/99/65/02/569996502.db2.gz CAYAHSIMBKPJEJ-YOMUGFJLSA-N 0 0 477.473 3.400 40 5 JGBBRN CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000225451581 569997462 /nfs/dbraw/zinc/99/74/62/569997462.db2.gz UQHUXVBZDMUNGZ-ROUUACIJSA-N 0 0 457.527 3.357 40 5 JGBBRN C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc([N+](=O)[O-])cc5)C4)c3)C(=O)[C@H]21 ZINC000408661896 570001254 /nfs/dbraw/zinc/00/12/54/570001254.db2.gz MDDZCPDAITWBIS-BTPZQINSSA-N 0 0 489.484 3.255 40 5 JGBBRN O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000408662259 570001621 /nfs/dbraw/zinc/00/16/21/570001621.db2.gz XNZOVFTVKZBZDT-OALUTQOASA-N 0 0 467.865 3.440 40 5 JGBBRN O=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 ZINC000408667000 570004953 /nfs/dbraw/zinc/00/49/53/570004953.db2.gz PUGQGIRGJWEJMY-IWMITWMQSA-N 0 0 477.473 3.233 40 5 JGBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)c1 ZINC000408667520 570005426 /nfs/dbraw/zinc/00/54/26/570005426.db2.gz UGWMEURVBGGGNV-ROUUACIJSA-N 0 0 481.461 3.079 40 5 JGBBRN O=C(CN1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21)Nc1cccc([N+](=O)[O-])c1 ZINC000408669532 570006622 /nfs/dbraw/zinc/00/66/22/570006622.db2.gz HLPDDVNDJITISR-SNDHGLFQSA-N 0 0 453.454 3.426 40 5 JGBBRN C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc([N+](=O)[O-])cc5)C4)cc3)C(=O)[C@H]21 ZINC000408671319 570007646 /nfs/dbraw/zinc/00/76/46/570007646.db2.gz UCSLZKGQUOWUST-LCSKGXRCSA-N 0 0 489.484 3.255 40 5 JGBBRN CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2OC)C1 ZINC000408671815 570007943 /nfs/dbraw/zinc/00/79/43/570007943.db2.gz UXMVIWMRJGEXRF-KRWDZBQOSA-N 0 0 469.494 3.263 40 5 JGBBRN COc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)c2)cc1[N+](=O)[O-] ZINC000408673138 570008526 /nfs/dbraw/zinc/00/85/26/570008526.db2.gz PVUSVYZNRLUJRS-JPEVHGAISA-N 0 0 478.457 3.345 40 5 JGBBRN O=C(Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 ZINC000408674166 570009038 /nfs/dbraw/zinc/00/90/38/570009038.db2.gz YPXQOYSSMKTLLW-OAHLLOKOSA-N 0 0 471.425 3.354 40 5 JGBBRN COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)cc1[N+](=O)[O-] ZINC000408674283 570009058 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COc1cccc(C(=O)CN(C(=O)c2ccccc2[N+](=O)[O-])N2C(=O)[C@@H]3CC[C@H](C)C[C@@H]3C2=O)c1 ZINC000408684789 570013572 /nfs/dbraw/zinc/01/35/72/570013572.db2.gz OBUHBQWUBUQPDM-CVAIRZPRSA-N 0 0 479.489 3.265 40 5 JGBBRN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000408685655 570013874 /nfs/dbraw/zinc/01/38/74/570013874.db2.gz PRBWFLDAVHHDBA-RTBURBONSA-N 0 0 450.407 3.012 40 5 JGBBRN Cc1ccc(C)n1NC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000408686529 570014089 /nfs/dbraw/zinc/01/40/89/570014089.db2.gz RQEQBXRQFOXXEV-GOSISDBHSA-N 0 0 461.478 3.389 40 5 JGBBRN C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccccc3[N+](=O)[O-])C(=O)c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]21 ZINC000408686583 570014212 /nfs/dbraw/zinc/01/42/12/570014212.db2.gz RZYYEWQGFJJTSF-LXGCGDOSSA-N 0 0 464.434 3.258 40 5 JGBBRN COc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)s2)cc1 ZINC000225783050 570021472 /nfs/dbraw/zinc/02/14/72/570021472.db2.gz ZMUHXUNZIQMODK-ZDUSSCGKSA-N 0 0 491.551 3.224 40 5 JGBBRN CCOC(=O)C1=C(C)N(N)C(=O)N[C@@H]1c1cc(OCC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000408729117 570028732 /nfs/dbraw/zinc/02/87/32/570028732.db2.gz APVQTMHGZHSRPO-OAQYLSRUSA-N 0 0 470.482 3.350 40 5 JGBBRN CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000409027827 570105060 /nfs/dbraw/zinc/10/50/60/570105060.db2.gz FNWUGWGPVBLVKY-UHFFFAOYSA-N 0 0 457.961 3.064 40 5 JGBBRN CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000409056693 570112073 /nfs/dbraw/zinc/11/20/73/570112073.db2.gz HZACVQCTDCBSJC-UHFFFAOYSA-N 0 0 454.512 3.175 40 5 JGBBRN Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)cc1 ZINC000409126012 570137940 /nfs/dbraw/zinc/13/79/40/570137940.db2.gz GMZYSFXTOHFSDO-CQSZACIVSA-N 0 0 454.512 3.254 40 5 JGBBRN CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000409131496 570140327 /nfs/dbraw/zinc/14/03/27/570140327.db2.gz JOUIVWYBDAAMQL-CQSZACIVSA-N 0 0 454.512 3.428 40 5 JGBBRN Cn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000409146267 570147000 /nfs/dbraw/zinc/14/70/00/570147000.db2.gz SGCHYPDMWIBLEM-UHFFFAOYSA-N 0 0 472.552 3.160 40 5 JGBBRN CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccccc1F ZINC000409147757 570147756 /nfs/dbraw/zinc/14/77/56/570147756.db2.gz VUKNBTLLOOEQBF-UHFFFAOYSA-N 0 0 458.475 3.006 40 5 JGBBRN CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)NC2CCCCC2)n[nH]1 ZINC000409153967 570149981 /nfs/dbraw/zinc/14/99/81/570149981.db2.gz OEZLIGYZBUBTAA-GOSISDBHSA-N 0 0 460.560 3.381 40 5 JGBBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409177317 570157511 /nfs/dbraw/zinc/15/75/11/570157511.db2.gz DJRCZNSOOLTPBJ-PZDOZLBDSA-N 0 0 493.541 3.024 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)Nc1nnc(-c2ccccc2)s1)S(C)(=O)=O ZINC000260800762 570158570 /nfs/dbraw/zinc/15/85/70/570158570.db2.gz WPHASNZSDSEPGU-CYBMUJFWSA-N 0 0 461.525 3.215 40 5 JGBBRN CC[C@H](C(=O)N[C@H](C)c1ccccc1OC)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000260810835 570158847 /nfs/dbraw/zinc/15/88/47/570158847.db2.gz KMRFSBGSUBGIHO-RHSMWYFYSA-N 0 0 465.528 3.034 40 5 JGBBRN CC(=O)Oc1ccc(C(=O)COC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000409183014 570160013 /nfs/dbraw/zinc/16/00/13/570160013.db2.gz RHXYPZIULPHVBL-UHFFFAOYSA-N 0 0 483.454 3.393 40 5 JGBBRN C[C@H](CO)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328966253 570179721 /nfs/dbraw/zinc/17/97/21/570179721.db2.gz CKIXZEFUURBGLB-CYBMUJFWSA-N 0 0 463.416 3.199 40 5 JGBBRN COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C1=O ZINC000408549465 570194609 /nfs/dbraw/zinc/19/46/09/570194609.db2.gz UAURPLHHRPGPDI-CXUHLZMHSA-N 0 0 490.266 3.002 40 5 JGBBRN O=C(c1cccc([N+](=O)[O-])c1)N1CCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)CC1 ZINC000001324483 194085334 /nfs/dbraw/zinc/08/53/34/194085334.db2.gz KNGWDEQLUDJHMN-UHFFFAOYSA-N 0 0 493.911 3.144 40 5 JGBBRN CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c(C(=O)OCC)c1C ZINC000001862460 194150864 /nfs/dbraw/zinc/15/08/64/194150864.db2.gz BLNNZTVNDOUGAF-UHFFFAOYSA-N 0 0 465.509 3.445 40 5 JGBBRN Cc1c([N+](=O)[O-])cc(C(=O)Oc2ccc3cc(C(=O)NC(C)C)c(=O)oc3c2)cc1[N+](=O)[O-] ZINC000001810920 194144761 /nfs/dbraw/zinc/14/47/61/194144761.db2.gz ZIBIXZALLXQOIV-UHFFFAOYSA-N 0 0 455.379 3.275 40 5 JGBBRN COc1cc(C)cc2c(=O)oc3c(cc(OC)c4c(O)ccc([C@H]5O[C@@H](C)[C@@H](O)[C@](C)(O)[C@H]5O)c34)c12 ZINC000001996081 194156253 /nfs/dbraw/zinc/15/62/53/194156253.db2.gz BJPYMDSMDBCKEP-OFGCQSLPSA-N 0 0 496.512 3.063 40 5 in-vitro JGBBRN CC(=O)Nc1cc([N+](=O)[O-])c(CCNC(=O)c2ccccc2)cc1CCNC(=O)c1ccccc1 ZINC000003845105 194364100 /nfs/dbraw/zinc/36/41/00/194364100.db2.gz VFOUYFPLVGAYAN-UHFFFAOYSA-N 0 0 474.517 3.498 40 5 JGBBRN CO[C@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)O1 ZINC000004963905 194401899 /nfs/dbraw/zinc/40/18/99/194401899.db2.gz MPAYVFMSSYJEOW-HAFFEQERSA-N 0 0 460.395 3.035 40 5 JGBBRN COc1ccc(NC(=O)CN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c([N+](=O)[O-])c1 ZINC000012644387 195073229 /nfs/dbraw/zinc/07/32/29/195073229.db2.gz LOCLXFKRWJBGJM-UHFFFAOYSA-N 0 0 470.570 3.339 40 5 JGBBRN Cc1c(N(CCCC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000224860990 195469253 /nfs/dbraw/zinc/46/92/53/195469253.db2.gz SGAYDUJRKJXAHW-UHFFFAOYSA-N 0 0 469.947 3.298 40 5 JGBBRN Cc1ccc(OCCNC(=O)CCCN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)cc1C ZINC000224862070 195469500 /nfs/dbraw/zinc/46/95/00/195469500.db2.gz DHAZHGOTHWTCFD-UHFFFAOYSA-N 0 0 463.556 3.261 40 5 JGBBRN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)/c1=N/C(=O)c1ccc(OC)cc1 ZINC000102913303 130387502 /nfs/dbraw/zinc/38/75/02/130387502.db2.gz IXVGNPDZODJMCY-WEMUOSSPSA-N 0 0 474.517 3.465 40 5 JGBBRN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)/c1=N/C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000102919094 130389712 /nfs/dbraw/zinc/38/97/12/130389712.db2.gz CLXOWWRKZIOLMG-HPNDGRJYSA-N 0 0 489.488 3.365 40 5 JGBBRN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)/c1=N/C(=O)c1cccc([N+](=O)[O-])c1 ZINC000102919184 130389719 /nfs/dbraw/zinc/38/97/19/130389719.db2.gz STLFNNVSFNKKAV-HPNDGRJYSA-N 0 0 489.488 3.365 40 5 JGBBRN CCOC(=O)C[C@@H](NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O)c1cccc([N+](=O)[O-])c1 ZINC000008834666 520842269 /nfs/dbraw/zinc/84/22/69/520842269.db2.gz WFJHBUUHGLFODV-QGZVFWFLSA-N 0 0 455.379 3.034 40 5 JGBBRN CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019818331 521278492 /nfs/dbraw/zinc/27/84/92/521278492.db2.gz FVWZIGVTMJYACI-WOJBJXKFSA-N 0 0 452.467 3.096 40 5 JGBBRN CCOC(=O)c1c(C)n[nH]c1-n1ccc2nc3ccn(-c4cccc(C)c4)c(=O)c3cc2c1=O ZINC000040399125 521399008 /nfs/dbraw/zinc/39/90/08/521399008.db2.gz HZJGCQSAPNLVNN-UHFFFAOYSA-N 0 0 455.474 3.206 40 5 JGBBRN CCOC(=O)c1cc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)ccc1Cl ZINC000038772281 521438962 /nfs/dbraw/zinc/43/89/62/521438962.db2.gz DGRUFWNAFSAXIG-UHFFFAOYSA-N 0 0 469.903 3.138 40 5 JGBBRN COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000020483170 525023664 /nfs/dbraw/zinc/02/36/64/525023664.db2.gz GEFMCDVYMHJRIL-UHFFFAOYSA-N 0 0 465.553 3.260 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 ZINC000019868046 525465743 /nfs/dbraw/zinc/46/57/43/525465743.db2.gz XXUVMGIJXBXOAC-UHFFFAOYSA-N 0 0 467.931 3.437 40 5 JGBBRN O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000013590271 526440255 /nfs/dbraw/zinc/44/02/55/526440255.db2.gz SRACJVBVUHKCIB-UHFFFAOYSA-N 0 0 496.295 3.492 40 5 JGBBRN O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000020457081 527461235 /nfs/dbraw/zinc/46/12/35/527461235.db2.gz RYGDJZCAKVOQFV-UHFFFAOYSA-N 0 0 482.518 3.311 40 5 JGBBRN COCCCN1C(=O)[C@H]2[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C(C)=C[C@@H]3[C@H]2C1=O ZINC000103459531 536542017 /nfs/dbraw/zinc/54/20/17/536542017.db2.gz PRDJUGWKWSACQP-SSGKUCQKSA-N 0 0 475.501 3.090 40 5 JGBBRN CC1=C[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N2c2ccccc21 ZINC000103460810 535246590 /nfs/dbraw/zinc/24/65/90/535246590.db2.gz CLGKSYUBPOAEEQ-IZFXNUPESA-N 0 0 487.512 3.232 40 5 JGBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000002282628 554131780 /nfs/dbraw/zinc/13/17/80/554131780.db2.gz QJYVCACTPRKAJX-JKALPCAWSA-N 0 0 483.933 3.360 40 5 JGBBRN COc1cc(C)cc2c(=O)oc3c(cc(OC)c4c(O)ccc([C@@H]5O[C@@H](C)[C@@H](O)[C@](C)(O)[C@@H]5O)c34)c12 ZINC000005497003 554491588 /nfs/dbraw/zinc/49/15/88/554491588.db2.gz BJPYMDSMDBCKEP-QWKMLABRSA-N 0 0 496.512 3.063 40 5 in-vitro JGBBRN COCCNC(=O)[C@H](C)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(OC)c1OC ZINC000008792197 554685371 /nfs/dbraw/zinc/68/53/71/554685371.db2.gz DVVNAUJZOWHUDP-AWEZNQCLSA-N 0 0 475.501 3.139 40 5 biogenic JGBBRN COCCNC(=O)[C@@H](C)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(OC)c1OC ZINC000008792198 554685510 /nfs/dbraw/zinc/68/55/10/554685510.db2.gz DVVNAUJZOWHUDP-CQSZACIVSA-N 0 0 475.501 3.139 40 5 biogenic JGBBRN COc1ccc(NC(=S)NC(=O)c2ccccc2I)cc1[N+](=O)[O-] ZINC000008831272 554721787 /nfs/dbraw/zinc/72/17/87/554721787.db2.gz UXGSKEWHFPDMDJ-UHFFFAOYSA-N 0 0 457.249 3.335 40 5 JGBBRN Cc1ccccc1OCC(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000008832705 554727982 /nfs/dbraw/zinc/72/79/82/554727982.db2.gz CLGUHFGQIQGLEX-UHFFFAOYSA-N 0 0 497.621 3.496 40 5 JGBBRN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000008969498 554843208 /nfs/dbraw/zinc/84/32/08/554843208.db2.gz USJBZSAYAXICMV-FVJVTNMWSA-N 0 0 480.908 3.296 40 5 JGBBRN O=C(NC(=S)Nc1ccc(Br)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009064703 554883338 /nfs/dbraw/zinc/88/33/38/554883338.db2.gz VFSMQPPMOXFIMB-UHFFFAOYSA-N 0 0 465.329 3.321 40 5 JGBBRN COc1cc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2C)cc(OC)c1OC ZINC000013424396 555398740 /nfs/dbraw/zinc/39/87/40/555398740.db2.gz GZWCBZFJCJLBDS-UHFFFAOYSA-N 0 0 459.484 3.147 40 5 JGBBRN CC(C)C[C@H](c1nnnn1Cc1ccc2c(c1)OCO2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000013505151 555465483 /nfs/dbraw/zinc/46/54/83/555465483.db2.gz UOJCJYRCQUWIPP-OAQYLSRUSA-N 0 0 479.541 3.268 40 5 JGBBRN O=C(CSC(=S)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000013572339 555510643 /nfs/dbraw/zinc/51/06/43/555510643.db2.gz PCGNGMNNVHLPEM-QWHCGFSZSA-N 0 0 478.983 3.486 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 ZINC000019868387 555522807 /nfs/dbraw/zinc/52/28/07/555522807.db2.gz AXUBPPFNLOOPEP-UHFFFAOYSA-N 0 0 467.931 3.437 40 5 JGBBRN COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1C ZINC000020009011 555583914 /nfs/dbraw/zinc/58/39/14/555583914.db2.gz LAJZGXIMYHIFOV-OAQYLSRUSA-N 0 0 469.519 3.440 40 5 JGBBRN CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)CC1 ZINC000014271654 555767005 /nfs/dbraw/zinc/76/70/05/555767005.db2.gz WLULGFORKORDEN-UHFFFAOYSA-N 0 0 455.540 3.089 40 5 JGBBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)Cc2ccccc2)cc1 ZINC000021025820 555849502 /nfs/dbraw/zinc/84/95/02/555849502.db2.gz FLRJUGMVIWQEFK-UHFFFAOYSA-N 0 0 455.492 3.433 40 5 JGBBRN COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000022278899 555916761 /nfs/dbraw/zinc/91/67/61/555916761.db2.gz PFJNAKZDVLFJQU-UHFFFAOYSA-N 0 0 477.539 3.256 40 5 JGBBRN CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000022564326 555935365 /nfs/dbraw/zinc/93/53/65/555935365.db2.gz IBHBOBVIQPJLLH-IZZDOVSWSA-N 0 0 457.537 3.344 40 5 JGBBRN O=C(NC(=S)Nc1cccc(Br)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022575012 555938378 /nfs/dbraw/zinc/93/83/78/555938378.db2.gz NXDBXLBAXUELMP-UHFFFAOYSA-N 0 0 465.329 3.321 40 5 JGBBRN O=C1CN(C[C@@H](O)c2ccccc2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000015956228 556088394 /nfs/dbraw/zinc/08/83/94/556088394.db2.gz MIYPQWVHOVHLCA-OASJLCFRSA-N 0 0 496.523 3.495 40 5 JGBBRN COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000017056308 556214436 /nfs/dbraw/zinc/21/44/36/556214436.db2.gz PELVCMHDFSMXKJ-WPWBMXPQSA-N 0 0 458.474 3.374 40 5 JGBBRN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000018068208 556283139 /nfs/dbraw/zinc/28/31/39/556283139.db2.gz AAXSHIZYBXAEFI-FSSWDIPSSA-N 0 0 461.430 3.360 40 5 JGBBRN CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000019818481 556386032 /nfs/dbraw/zinc/38/60/32/556386032.db2.gz HVYDRMDWDHCNMY-VQTJNVASSA-N 0 0 452.467 3.096 40 5 JGBBRN COc1ccc(C(=O)NC(=S)Nc2ncc(I)cc2C)cc1[N+](=O)[O-] ZINC000032125259 556429287 /nfs/dbraw/zinc/42/92/87/556429287.db2.gz RCDLHZYBAGHAKA-UHFFFAOYSA-N 0 0 472.264 3.038 40 5 JGBBRN COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 ZINC000057333537 569598988 /nfs/dbraw/zinc/59/89/88/569598988.db2.gz UNYCRUSQMLBKDF-UHFFFAOYSA-N 0 0 468.510 3.461 40 5 JGBBRN CC1CCN(c2cc(N3CCC(C)CC3)c([N+](=O)[O-])c3c2Cc2c(=O)n(C)c(=O)n(C)c2O3)CC1 ZINC000059442731 569603851 /nfs/dbraw/zinc/60/38/51/569603851.db2.gz RRVHGYLXPWTYEN-UHFFFAOYSA-N 0 0 483.569 3.161 40 5 JGBBRN Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O ZINC000035843293 569714406 /nfs/dbraw/zinc/71/44/06/569714406.db2.gz HILNBSFOFBPYJF-XMODTWTHSA-N 0 0 480.908 3.296 40 5 JGBBRN O=C(COC(=O)c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 ZINC000100353913 569757939 /nfs/dbraw/zinc/75/79/39/569757939.db2.gz ONQXNVUKIAVVSY-UHFFFAOYSA-N 0 0 454.145 3.213 40 5 JGBBRN Cc1ccc(C(=O)C2=C3C(O)N(c4ccc(Cl)c([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3CCCN23)cc1 ZINC000036329052 569763460 /nfs/dbraw/zinc/76/34/60/569763460.db2.gz XMUPEQLYMANZPM-LMCOJAPRSA-N 0 0 453.882 3.392 40 5 JGBBRN COCCCN1C(=O)[C@@H]2[C@H]3C=C(C)c4ccccc4N3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000101477971 569799082 /nfs/dbraw/zinc/79/90/82/569799082.db2.gz PRDJUGWKWSACQP-BXXSPATCSA-N 0 0 475.501 3.090 40 5 JGBBRN O=c1c2cc3c(ccn(-c4nc(SCc5ccccc5)n[nH]4)c3=O)nc2ccn1C[C@@H]1CCCO1 ZINC000040398961 569825979 /nfs/dbraw/zinc/82/59/79/569825979.db2.gz NFKOAXOADJTUER-KRWDZBQOSA-N 0 0 486.557 3.290 40 5 JGBBRN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N/C(=O)c1cccc(OC)c1 ZINC000103001065 569831340 /nfs/dbraw/zinc/83/13/40/569831340.db2.gz WJEVHUUTFYJJKW-HPNDGRJYSA-N 0 0 460.490 3.157 40 5 JGBBRN COCCCN1C(=O)[C@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@H]2C1=O ZINC000103457740 569835146 /nfs/dbraw/zinc/83/51/46/569835146.db2.gz RXMKFCDYQNGMFF-SSGKUCQKSA-N 0 0 475.501 3.090 40 5 JGBBRN CCOc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(N)=O ZINC000106745316 569855441 /nfs/dbraw/zinc/85/54/41/569855441.db2.gz HYLNFFZMJLLKKU-ZDLGFXPLSA-N 0 0 457.464 3.094 40 5 JGBBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(Oc4ccc([N+](=O)[O-])cn4)c3)C2=O)o1 ZINC000107809697 569857444 /nfs/dbraw/zinc/85/74/44/569857444.db2.gz SZHQNPNWKUCRIH-YVLHZVERSA-N 0 0 464.390 3.255 40 5 JGBBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3Oc3ccc([N+](=O)[O-])cn3)C2=O)o1 ZINC000107982069 569858148 /nfs/dbraw/zinc/85/81/48/569858148.db2.gz PLWBQEQPLXHFJF-YBEGLDIGSA-N 0 0 464.390 3.255 40 5 JGBBRN COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc([N+](=O)[O-])c3OC(=O)c3ccccc3)C2=O)o1 ZINC000108927256 569859877 /nfs/dbraw/zinc/85/98/77/569859877.db2.gz ZDEGPHMRKKVDEJ-ATVHPVEESA-N 0 0 491.412 3.287 40 5 JGBBRN O=c1[nH]nc(-c2ccc(Br)cc2)c2c1Nc1nnnn1[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000112000259 569861122 /nfs/dbraw/zinc/86/11/22/569861122.db2.gz TVPZIOMXWUNCFE-MRXNPFEDSA-N 0 0 467.243 3.201 40 5 JGBBRN COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)CC1=O ZINC000138522515 569865853 /nfs/dbraw/zinc/86/58/53/569865853.db2.gz FZHSROJGNNYTJE-CYBMUJFWSA-N 0 0 461.858 3.100 40 5 JGBBRN O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000138634361 569866100 /nfs/dbraw/zinc/86/61/00/569866100.db2.gz QLFHQJQAOMTXSX-UHFFFAOYSA-N 0 0 491.372 3.265 40 5 JGBBRN O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Cl)c(Cl)c1 ZINC000138671134 569866166 /nfs/dbraw/zinc/86/61/66/569866166.db2.gz KEJYJFOCTFWTHG-LLVKDONJSA-N 0 0 452.250 3.436 40 5 JGBBRN CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000138906114 569866673 /nfs/dbraw/zinc/86/66/73/569866673.db2.gz YLVYJRKIDXPUNJ-UHFFFAOYSA-N 0 0 471.466 3.452 40 5 JGBBRN O=C(NC[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12)c1ccc(Cl)cc1Cl ZINC000169683677 569871177 /nfs/dbraw/zinc/87/11/77/569871177.db2.gz KGKISOOXXVBSEF-AYMMHLMVSA-N 0 0 488.283 3.145 40 5 JGBBRN CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000222676209 569888287 /nfs/dbraw/zinc/88/82/87/569888287.db2.gz CPGAZDOMHNHDBU-GFCCVEGCSA-N 0 0 470.309 3.452 40 5 JGBBRN CSc1nnc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)s1 ZINC000223168702 569901809 /nfs/dbraw/zinc/90/18/09/569901809.db2.gz AUDWWOCKJRQFIP-UHFFFAOYSA-N 0 0 465.538 3.002 40 5 JGBBRN CSc1nnc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)s1 ZINC000223234368 569904418 /nfs/dbraw/zinc/90/44/18/569904418.db2.gz CYULLIWXPYESGP-UHFFFAOYSA-N 0 0 465.538 3.002 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O ZINC000223456591 569911887 /nfs/dbraw/zinc/91/18/87/569911887.db2.gz PKDXENGWLCYKBQ-UHFFFAOYSA-N 0 0 493.592 3.452 40 5 JGBBRN CC[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223634448 569918584 /nfs/dbraw/zinc/91/85/84/569918584.db2.gz VGLCWCLLTQMYGK-QFIPXVFZSA-N 0 0 471.535 3.488 40 5 JGBBRN CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000223665077 569919412 /nfs/dbraw/zinc/91/94/12/569919412.db2.gz OQYODERRCGCONB-SFTDATJTSA-N 0 0 451.508 3.316 40 5 JGBBRN CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000223665186 569919416 /nfs/dbraw/zinc/91/94/16/569919416.db2.gz OQYODERRCGCONB-LEWJYISDSA-N 0 0 451.508 3.316 40 5 JGBBRN COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000223699746 569920426 /nfs/dbraw/zinc/92/04/26/569920426.db2.gz OOVMOMZWCRZFRC-NHCUHLMSSA-N 0 0 451.508 3.316 40 5 JGBBRN CC[C@@H](C(=O)NCCOc1ccccc1C(C)C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223822985 569924318 /nfs/dbraw/zinc/92/43/18/569924318.db2.gz WIYSZHMSXSTOCV-FQEVSTJZSA-N 0 0 463.556 3.458 40 5 JGBBRN COc1ccc(CN(C(=O)COc2ccc([N+](=O)[O-])c(OC)c2)[C@H](C)C(=O)NC2CCCC2)cc1 ZINC000224071623 569932392 /nfs/dbraw/zinc/93/23/92/569932392.db2.gz PBRZFOJJRIVXOI-QGZVFWFLSA-N 0 0 485.537 3.467 40 5 JGBBRN Cc1cc(C)cc(OCCNC(=O)CCCN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1 ZINC000224104807 569933313 /nfs/dbraw/zinc/93/33/13/569933313.db2.gz KKLVCYJPTGIIQP-UHFFFAOYSA-N 0 0 463.556 3.261 40 5 JGBBRN CC[C@@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224178106 569935457 /nfs/dbraw/zinc/93/54/57/569935457.db2.gz KYJWPNPNILSVSZ-SFHVURJKSA-N 0 0 499.973 3.305 40 5 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/nfs/dbraw/zinc/17/23/12/570172312.db2.gz BTIYMWCNPSBHPE-ODLFYWEKSA-N 0 0 487.490 3.304 40 5 JGBBRN Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1[N+](=O)[O-] ZINC000409217855 570173345 /nfs/dbraw/zinc/17/33/45/570173345.db2.gz XPJZCWCFAWJPDU-UHFFFAOYSA-N 0 0 468.539 3.047 40 5 JGBBRN C[C@H](CO)Nc1nc(Nc2ccc(F)cc2[N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328965961 570179726 /nfs/dbraw/zinc/17/97/26/570179726.db2.gz CHLHOJAQWIZVRP-LLVKDONJSA-N 0 0 467.379 3.470 40 5 JGBBRN O=[N+]([O-])c1cc(F)ccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCO)n1 ZINC000328998603 570181116 /nfs/dbraw/zinc/18/11/16/570181116.db2.gz JTLGZKQGEXWCKS-UHFFFAOYSA-N 0 0 453.352 3.081 40 5 JGBBRN COC(=O)CN1C(=O)N/C(=C/c2c(OCc3cccc([N+](=O)[O-])c3)ccc3ccccc32)C1=O ZINC000408549107 570194442 /nfs/dbraw/zinc/19/44/42/570194442.db2.gz PFPQTPGGCIQRBY-UDWIEESQSA-N 0 0 461.430 3.393 40 5 JGBBRN COc1cc(NC(=O)C2=C(C)N=C3N=CNN3[C@H]2c2ccc([N+](=O)[O-])cc2)c(OC)cc1Cl ZINC000408558817 570199270 /nfs/dbraw/zinc/19/92/70/570199270.db2.gz WEVHVEFYDKTQGR-IBGZPJMESA-N 0 0 470.873 3.437 40 5 JGBBRN COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000408563755 570202385 /nfs/dbraw/zinc/20/23/85/570202385.db2.gz XBFNTRQDSXCUSM-ZDUSSCGKSA-N 0 0 453.904 3.296 40 5 JGBBRN CCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)o3)CC2)c([N+](=O)[O-])c1 ZINC000408572594 570205029 /nfs/dbraw/zinc/20/50/29/570205029.db2.gz KWKGYNCSGIYHIO-UHFFFAOYSA-N 0 0 452.261 3.089 40 5 JGBBRN CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3ccccc3Cl)CC2)c([N+](=O)[O-])c1 ZINC000408574462 570205407 /nfs/dbraw/zinc/20/54/07/570205407.db2.gz QXBZGEPPTMEBGB-UHFFFAOYSA-N 0 0 476.942 3.262 40 5 JGBBRN CCOC(=O)c1ccc(N2CCN(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])c1 ZINC000408576238 570205847 /nfs/dbraw/zinc/20/58/47/570205847.db2.gz WISSQTWGBQGFMV-RMKNXTFCSA-N 0 0 454.439 3.042 40 5 JGBBRN COc1cc(C)cc2c(=O)oc3c(cc(OC)c4c(O)ccc([C@@H]5O[C@H](C)[C@H](O)[C@](C)(O)[C@H]5O)c34)c12 ZINC000095631339 290709180 /nfs/dbraw/zinc/70/91/80/290709180.db2.gz BJPYMDSMDBCKEP-BESSZEKQSA-N 0 0 496.512 3.063 40 5 biogenic,in-vitro JGBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000002681645 194163630 /nfs/dbraw/zinc/16/36/30/194163630.db2.gz CSQKXBORIOVMBT-CNSVBDKNSA-N 0 0 495.582 3.428 40 5 JGBBRN O=C(NCCc1cc([N+](=O)[O-])c(CCNC(=O)c2ccccc2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000003845575 194364305 /nfs/dbraw/zinc/36/43/05/194364305.db2.gz CNKUJDLVBYILMB-UHFFFAOYSA-N 0 0 462.462 3.448 40 5 JGBBRN O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(I)cc1 ZINC000008902364 194493555 /nfs/dbraw/zinc/49/35/55/194493555.db2.gz LONKZJXPSXBXER-UHFFFAOYSA-N 0 0 453.236 3.288 40 5 JGBBRN COc1ccc(OC)c([C@@H](C)NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)c1 ZINC000224847159 195467385 /nfs/dbraw/zinc/46/73/85/195467385.db2.gz VBNIDPMOWDDBTC-OAHLLOKOSA-N 0 0 495.554 3.044 40 5 JGBBRN CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2Br)cc1 ZINC000016320871 519640654 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/nfs/dbraw/zinc/60/09/92/525600992.db2.gz LTHFWSBXNPTRER-UHFFFAOYSA-N 0 0 463.903 3.302 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccncc2)n1C[C@H]1CCCO1 ZINC000012494738 526080462 /nfs/dbraw/zinc/08/04/62/526080462.db2.gz UTTXVLPDGZNITH-QGZVFWFLSA-N 0 0 454.512 3.467 40 5 JGBBRN O=[N+]([O-])c1ccc(S(=O)(=O)NN=C2Nc3ccc(Cl)cc3[C@H](c3ccccc3)N2)cc1 ZINC000016478506 527377215 /nfs/dbraw/zinc/37/72/15/527377215.db2.gz GBILZUKMAUEVDF-IBGZPJMESA-N 0 0 457.899 3.411 40 5 JGBBRN O=C(Nc1ccc(I)cc1)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 ZINC000000837608 553792657 /nfs/dbraw/zinc/79/26/57/553792657.db2.gz MDCFUKOEKAXYTP-NSHDSACASA-N 0 0 451.220 3.191 40 5 JGBBRN Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nn12 ZINC000008832401 554726593 /nfs/dbraw/zinc/72/65/93/554726593.db2.gz FQCAFCGMWNNUNV-UHFFFAOYSA-N 0 0 465.495 3.158 40 5 JGBBRN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1)c1cccc([N+](=O)[O-])c1 ZINC000008832703 554727975 /nfs/dbraw/zinc/72/79/75/554727975.db2.gz HLCSIRITINHZEK-UHFFFAOYSA-N 0 0 498.565 3.330 40 5 JGBBRN CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 ZINC000008902613 554796286 /nfs/dbraw/zinc/79/62/86/554796286.db2.gz IKYUXQIGPWKDCX-UHFFFAOYSA-N 0 0 474.539 3.356 40 5 JGBBRN COc1ccc(C=CC(=O)NC(=S)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1 ZINC000009064499 554882161 /nfs/dbraw/zinc/88/21/61/554882161.db2.gz FRYPOEIBENYMLO-JXMROGBWSA-N 0 0 460.943 3.493 40 5 JGBBRN O=C(Cc1ccccc1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000009064487 554882163 /nfs/dbraw/zinc/88/21/63/554882163.db2.gz IMCKHYPGJQJBFZ-UHFFFAOYSA-N 0 0 467.595 3.351 40 5 JGBBRN O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009064690 554883038 /nfs/dbraw/zinc/88/30/38/554883038.db2.gz VOEFQBCAXMMXDE-UHFFFAOYSA-N 0 0 455.540 3.158 40 5 JGBBRN CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000009064684 554883120 /nfs/dbraw/zinc/88/31/20/554883120.db2.gz PRONEWGVPGJPHS-UHFFFAOYSA-N 0 0 471.539 3.297 40 5 JGBBRN O=C(NC(=S)Nc1ccc(Br)cn1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000009064797 554883774 /nfs/dbraw/zinc/88/37/74/554883774.db2.gz UYKWWYXOYXNEQZ-UHFFFAOYSA-N 0 0 450.318 3.479 40 5 JGBBRN COc1ccc(Cn2nnnc2[C@H](C(C)C)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000013504891 555464999 /nfs/dbraw/zinc/46/49/99/555464999.db2.gz RYOZZUFKEGXWID-QFIPXVFZSA-N 0 0 451.531 3.158 40 5 JGBBRN COc1cc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc(OC)c1OC ZINC000010004263 555591508 /nfs/dbraw/zinc/59/15/08/555591508.db2.gz ROOZYOTWGGJWGO-UHFFFAOYSA-N 0 0 494.957 3.111 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O ZINC000010313899 555679225 /nfs/dbraw/zinc/67/92/25/555679225.db2.gz MZOSMQNPXQNMIU-UHFFFAOYSA-N 0 0 488.566 3.324 40 5 JGBBRN COC(=O)c1c(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)sc2c1CCCC2 ZINC000010369625 555699082 /nfs/dbraw/zinc/69/90/82/555699082.db2.gz RLYQQXFCROXXRW-UHFFFAOYSA-N 0 0 481.552 3.035 40 5 JGBBRN Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)nn12 ZINC000014269266 555758174 /nfs/dbraw/zinc/75/81/74/555758174.db2.gz YEZXYDYGOXCQAW-UHFFFAOYSA-N 0 0 467.536 3.182 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000011123417 555761559 /nfs/dbraw/zinc/76/15/59/555761559.db2.gz ILCDHXVVSCNLSQ-UHFFFAOYSA-N 0 0 453.904 3.296 40 5 JGBBRN Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014275942 555782283 /nfs/dbraw/zinc/78/22/83/555782283.db2.gz WRYCUWOYRVDCID-UHFFFAOYSA-N 0 0 479.902 3.428 40 5 JGBBRN CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000014276729 555784262 /nfs/dbraw/zinc/78/42/62/555784262.db2.gz XBLHEVMQUXARRK-UHFFFAOYSA-N 0 0 475.958 3.434 40 5 JGBBRN CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)CC)CC2)cc1[N+](=O)[O-] ZINC000014276889 555784745 /nfs/dbraw/zinc/78/47/45/555784745.db2.gz CSOXAQQFVWLBKI-UHFFFAOYSA-N 0 0 485.566 3.179 40 5 JGBBRN 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570014775 /nfs/dbraw/zinc/01/47/75/570014775.db2.gz XPQORONMZNZDBP-OALUTQOASA-N 0 0 464.434 3.402 40 5 JGBBRN C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccccc3[N+](=O)[O-])C(=O)c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000408689551 570014876 /nfs/dbraw/zinc/01/48/76/570014876.db2.gz YNMPZFJQWKMWEQ-MDASCCDHSA-N 0 0 466.450 3.482 40 5 JGBBRN C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccccc3[N+](=O)[O-])C(=O)c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000408689550 570014900 /nfs/dbraw/zinc/01/49/00/570014900.db2.gz YNMPZFJQWKMWEQ-CCKFTAQKSA-N 0 0 466.450 3.482 40 5 JGBBRN C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3cccc([N+](=O)[O-])c3)C(=O)[C@H]21 ZINC000408690022 570015059 /nfs/dbraw/zinc/01/50/59/570015059.db2.gz ZKDLGEQYPAVJOT-MMACOIQUSA-N 0 0 465.437 3.171 40 5 JGBBRN CC[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225859456 570025161 /nfs/dbraw/zinc/02/51/61/570025161.db2.gz LNKYHDNOKKNNDI-QGZVFWFLSA-N 0 0 459.446 3.475 40 5 JGBBRN 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CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000409067057 570116766 /nfs/dbraw/zinc/11/67/66/570116766.db2.gz JAPPGAOPWZIPDU-UHFFFAOYSA-N 0 0 454.512 3.175 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000409120670 570135654 /nfs/dbraw/zinc/13/56/54/570135654.db2.gz RRQTYZUJPJHEDW-UHFFFAOYSA-N 0 0 486.462 3.346 40 5 JGBBRN CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000409133940 570141402 /nfs/dbraw/zinc/14/14/02/570141402.db2.gz RCSRDHYQYUWHKJ-CQSZACIVSA-N 0 0 454.512 3.428 40 5 JGBBRN Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C)cc1 ZINC000409139993 570144128 /nfs/dbraw/zinc/14/41/28/570144128.db2.gz PLSUCWAAOBOLFU-CQSZACIVSA-N 0 0 454.512 3.254 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000409140486 570144387 /nfs/dbraw/zinc/14/43/87/570144387.db2.gz FMZJYRZYNFFHPJ-UHFFFAOYSA-N 0 0 486.462 3.346 40 5 JGBBRN CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)N[C@H](C)c1ccccc1 ZINC000409147187 570147578 /nfs/dbraw/zinc/14/75/78/570147578.db2.gz VFDRXZNWWZSJHW-OAHLLOKOSA-N 0 0 468.539 3.106 40 5 JGBBRN Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(=S)n1C ZINC000409164915 570153028 /nfs/dbraw/zinc/15/30/28/570153028.db2.gz POVIEZOUHXCWOX-UHFFFAOYSA-N 0 0 454.512 3.045 40 5 JGBBRN Cc1cccnc1NC(=O)CSc1n[nH]c([C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)n1 ZINC000409167669 570153783 /nfs/dbraw/zinc/15/37/83/570153783.db2.gz JNVGTYNMGYQCRW-KRWDZBQOSA-N 0 0 469.527 3.274 40 5 JGBBRN Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)C2=O)c1 ZINC000409173781 570155984 /nfs/dbraw/zinc/15/59/84/570155984.db2.gz KAUQOJXKMNJRTN-MOSHPQCFSA-N 0 0 482.518 3.415 40 5 JGBBRN CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)cc1 ZINC000409175123 570156501 /nfs/dbraw/zinc/15/65/01/570156501.db2.gz QGASTUGDMRYWKH-UHFFFAOYSA-N 0 0 498.565 3.273 40 5 JGBBRN 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C[C@H](CO)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329060270 570183273 /nfs/dbraw/zinc/18/32/73/570183273.db2.gz WKSBSQULBWMGJQ-CYBMUJFWSA-N 0 0 463.416 3.199 40 5 JGBBRN Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)c1 ZINC000408535844 570190207 /nfs/dbraw/zinc/19/02/07/570190207.db2.gz XGBIZHASZHVALW-OCKHKDLRSA-N 0 0 495.517 3.077 40 5 JGBBRN COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1 ZINC000408559558 570199841 /nfs/dbraw/zinc/19/98/41/570199841.db2.gz MLNKPDSOGFLUKY-UHFFFAOYSA-N 0 0 453.904 3.296 40 5 JGBBRN CCOC(=O)c1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)c([N+](=O)[O-])c1 ZINC000408575236 570205636 /nfs/dbraw/zinc/20/56/36/570205636.db2.gz TWZNIMSESIZOIA-UHFFFAOYSA-N 0 0 462.846 3.296 40 5 JGBBRN CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1 ZINC000408576206 570205840 /nfs/dbraw/zinc/20/58/40/570205840.db2.gz VYKNJJOAAGOSMP-UHFFFAOYSA-N 0 0 476.942 3.262 40 5 JGBBRN 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Cc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3)n2C)cc1[N+](=O)[O-] ZINC000409124224 570137075 /nfs/dbraw/zinc/13/70/75/570137075.db2.gz ANJWQEXBXNPQAF-CQSZACIVSA-N 0 0 454.512 3.254 40 5 JGBBRN Cc1c(Cl)cccc1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C ZINC000409126953 570138432 /nfs/dbraw/zinc/13/84/32/570138432.db2.gz CBAOCDNONFYRNF-UHFFFAOYSA-N 0 0 474.930 3.346 40 5 JGBBRN Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1C ZINC000409129014 570139298 /nfs/dbraw/zinc/13/92/98/570139298.db2.gz TXNQJZMAUWXAGN-UHFFFAOYSA-N 0 0 454.512 3.001 40 5 JGBBRN CCn1c(SCC(=O)Nc2ccccn2)nnc1[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C ZINC000409145051 570146502 /nfs/dbraw/zinc/14/65/02/570146502.db2.gz QXBYXTZVDKXOBH-LJQANCHMSA-N 0 0 483.554 3.459 40 5 JGBBRN Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)c1 ZINC000409156513 570150739 /nfs/dbraw/zinc/15/07/39/570150739.db2.gz OOCMHJMIWBXZIY-UHFFFAOYSA-N 0 0 454.512 3.001 40 5 JGBBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409161300 570152134 /nfs/dbraw/zinc/15/21/34/570152134.db2.gz MTRJLULODLFZNL-PZDOZLBDSA-N 0 0 477.542 3.323 40 5 JGBBRN Cc1cnc(NC(=O)CSc2n[nH]c([C@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2)s1 ZINC000409164322 570152856 /nfs/dbraw/zinc/15/28/56/570152856.db2.gz GURKPMPUSUQKCO-OAHLLOKOSA-N 0 0 475.556 3.336 40 5 JGBBRN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000409179407 570158314 /nfs/dbraw/zinc/15/83/14/570158314.db2.gz MVHYGECWMJOVTG-JOCHJYFZSA-N 0 0 489.396 3.266 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000260830662 570159407 /nfs/dbraw/zinc/15/94/07/570159407.db2.gz GLJWWCVZGBXCAA-MRXNPFEDSA-N 0 0 477.539 3.098 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O ZINC000409202933 570166194 /nfs/dbraw/zinc/16/61/94/570166194.db2.gz VGWLOZBUUKFQNX-GIJQJNRQSA-N 0 0 471.447 3.050 40 5 JGBBRN C[C@H](CO)Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329025297 570182166 /nfs/dbraw/zinc/18/21/66/570182166.db2.gz PFNDFBOHQOEALD-LLVKDONJSA-N 0 0 467.379 3.470 40 5 JGBBRN CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])cc1OC ZINC000408566832 570203878 /nfs/dbraw/zinc/20/38/78/570203878.db2.gz PHMOABMQZGYQON-DRWCTHJISA-N 0 0 476.327 3.378 40 5 JGBBRN CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3ccc(C)c(C)c3)CC2)c([N+](=O)[O-])c1 ZINC000408575218 570205642 /nfs/dbraw/zinc/20/56/42/570205642.db2.gz SYSFJQPJVSSGTI-UHFFFAOYSA-N 0 0 470.551 3.225 40 5 JGBBRN O=c1c2ccccc2c(=O)c2c1c1c(=O)c3ccccc3c(=O)c1c1c(=O)c3ccccc3c(=O)c21 ZINC000001733741 194132555 /nfs/dbraw/zinc/13/25/55/194132555.db2.gz ROOIWDXDWBSWMS-UHFFFAOYSA-N 0 0 468.420 3.080 40 5 JGBBRN COc1cc(C)cc2c(=O)oc3c(cc(OC)c4c(O)ccc([C@H]5O[C@@H](C)[C@@H](O)[C@](C)(O)[C@@H]5O)c34)c12 ZINC000001996080 194156226 /nfs/dbraw/zinc/15/62/26/194156226.db2.gz BJPYMDSMDBCKEP-HURHZEBWSA-N 0 0 496.512 3.063 40 5 in-vitro JGBBRN COc1cccc(-c2csc(N3CCN(CC(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)n2)c1 ZINC000057688640 195357504 /nfs/dbraw/zinc/35/75/04/195357504.db2.gz MJOKAWOOKASKAS-UHFFFAOYSA-N 0 0 453.524 3.488 40 5 JGBBRN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000096297352 130051624 /nfs/dbraw/zinc/05/16/24/130051624.db2.gz AAXSHIZYBXAEFI-FKBYEOEOSA-N 0 0 461.430 3.360 40 5 JGBBRN COc1ccc(C(=O)C2=C3C(O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1 ZINC000103531584 130641871 /nfs/dbraw/zinc/64/18/71/130641871.db2.gz HTTAJJBTILUYAS-CJRSTVEYSA-N 0 0 496.479 3.365 40 5 JGBBRN CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019818360 521279004 /nfs/dbraw/zinc/27/90/04/521279004.db2.gz QAEQZBKQQVTABL-UXHICEINSA-N 0 0 452.467 3.096 40 5 JGBBRN COc1ccc(C(=O)NC(=S)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1[N+](=O)[O-] ZINC000016227686 523680699 /nfs/dbraw/zinc/68/06/99/523680699.db2.gz ADPXXEOFFQKIBU-UHFFFAOYSA-N 0 0 479.902 3.002 40 5 JGBBRN Cc1nnc2sc(-c3cccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c3)nn12 ZINC000016363525 526423793 /nfs/dbraw/zinc/42/37/93/526423793.db2.gz QAOPXTYKXNXJCF-UHFFFAOYSA-N 0 0 465.495 3.158 40 5 JGBBRN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1ccnc1 ZINC000022429817 526702995 /nfs/dbraw/zinc/70/29/95/526702995.db2.gz HWRRTQUAIFTZMF-UHFFFAOYSA-N 0 0 491.529 3.292 40 5 JGBBRN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccc(-n2ccnc2)cc1 ZINC000020458165 526703131 /nfs/dbraw/zinc/70/31/31/526703131.db2.gz UGSWDFMZXGXMAJ-UHFFFAOYSA-N 0 0 491.529 3.292 40 5 JGBBRN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)NCCCN1CCCC1=O ZINC000008792160 526971841 /nfs/dbraw/zinc/97/18/41/526971841.db2.gz BDRGZXPVCVZHII-UHFFFAOYSA-N 0 0 468.513 3.099 40 5 biogenic JGBBRN NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(NSc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000016399676 527318417 /nfs/dbraw/zinc/31/84/17/527318417.db2.gz IQWUMQWITPAVLS-UHFFFAOYSA-N 0 0 480.549 3.162 40 5 JGBBRN O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000016384627 527459661 /nfs/dbraw/zinc/45/96/61/527459661.db2.gz ZSEFVRADHIIYNH-UHFFFAOYSA-N 0 0 499.427 3.485 40 5 JGBBRN Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12 ZINC000000914777 553844537 /nfs/dbraw/zinc/84/45/37/553844537.db2.gz MKHGNXBHSLHUEJ-GOSISDBHSA-N 0 0 471.535 3.423 40 5 JGBBRN C[C@@H](NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)C(=O)OCc1ccccc1 ZINC000002290102 554134660 /nfs/dbraw/zinc/13/46/60/554134660.db2.gz BWSQAPOORARWIT-ZHTGWBIJSA-N 0 0 463.446 3.207 40 5 JGBBRN COc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3cccc([N+](=O)[O-])c3)c(=O)[nH]c2c1 ZINC000006282811 554525927 /nfs/dbraw/zinc/52/59/27/554525927.db2.gz VRXBVYLCYCUFLB-UHFFFAOYSA-N 0 0 469.475 3.429 40 5 JGBBRN CCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2)[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000006547810 554550333 /nfs/dbraw/zinc/55/03/33/554550333.db2.gz FTRZMFXBTZTFSI-GOTSBHOMSA-N 0 0 482.514 3.110 40 5 JGBBRN COc1ccc2c3nccc4c5cc(OCC(=O)NC[C@H]6CCCO6)ccc5n(c43)c(=O)c2c1OC ZINC000008792319 554685819 /nfs/dbraw/zinc/68/58/19/554685819.db2.gz UXNCUSKWVJTHFM-MRXNPFEDSA-N 0 0 487.512 3.283 40 5 biogenic JGBBRN C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCCCN1CCOCC1 ZINC000008792333 554685830 /nfs/dbraw/zinc/68/58/30/554685830.db2.gz OFCSTMCCCZFMDP-SFHVURJKSA-N 0 0 484.556 3.198 40 5 biogenic JGBBRN C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCCCN1CCCC1=O ZINC000008792356 554685845 /nfs/dbraw/zinc/68/58/45/554685845.db2.gz QXKRKTZLUCYMDB-KRWDZBQOSA-N 0 0 482.540 3.488 40 5 biogenic JGBBRN CCOc1ccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)cc1[N+](=O)[O-] ZINC000008835400 554734393 /nfs/dbraw/zinc/73/43/93/554734393.db2.gz GMZFMPYGXYHMKO-UHFFFAOYSA-N 0 0 486.291 3.428 40 5 JGBBRN Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1[N+](=O)[O-] ZINC000009055806 554874024 /nfs/dbraw/zinc/87/40/24/554874024.db2.gz ABEDGRVSFBIEPR-UHFFFAOYSA-N 0 0 459.414 3.499 40 5 JGBBRN O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1cccc([N+](=O)[O-])c1 ZINC000009064493 554882190 /nfs/dbraw/zinc/88/21/90/554882190.db2.gz OWBCZAAACFZZQE-UHFFFAOYSA-N 0 0 460.384 3.127 40 5 JGBBRN CCCCOc1ccc(N2C(=O)[C@H]3C(=C(C(=O)c4cccc([N+](=O)[O-])c4)N4N=CC=C[C@H]34)C2O)cc1 ZINC000009331100 555101064 /nfs/dbraw/zinc/10/10/64/555101064.db2.gz BWRDWAGCVSNESM-ODAXIHTASA-N 0 0 488.500 3.371 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Cl)cc3)N3CCC[C@@H]23)C1O ZINC000009348860 555115242 /nfs/dbraw/zinc/11/52/42/555115242.db2.gz PVYHLQMIDHACIG-QLIIJSOBSA-N 0 0 469.881 3.092 40 5 JGBBRN O=C(CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)OCc1ccccc1 ZINC000013370235 555391441 /nfs/dbraw/zinc/39/14/41/555391441.db2.gz CQVKHEJDMTUBJB-HKWRFOASSA-N 0 0 463.446 3.208 40 5 JGBBRN COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC ZINC000013504027 555462370 /nfs/dbraw/zinc/46/23/70/555462370.db2.gz FGNNFUSQTFLVRC-QFIPXVFZSA-N 0 0 481.557 3.265 40 5 JGBBRN COc1c(C)cccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@@H]3CCCO3)c2)CC1 ZINC000013633010 555542769 /nfs/dbraw/zinc/54/27/69/555542769.db2.gz LFSCHUFJYKYANH-IBGZPJMESA-N 0 0 454.527 3.465 40 5 JGBBRN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)C[C@@H]2C)cc1 ZINC000013632979 555542809 /nfs/dbraw/zinc/54/28/09/555542809.db2.gz WOFZCLIZRQCTEB-ZDUSSCGKSA-N 0 0 452.920 3.106 40 5 JGBBRN COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000013660624 555556242 /nfs/dbraw/zinc/55/62/42/555556242.db2.gz BXGRRDAMTIFNNK-FKBYEOEOSA-N 0 0 473.441 3.433 40 5 JGBBRN CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 ZINC000010010456 555592763 /nfs/dbraw/zinc/59/27/63/555592763.db2.gz DQVAHXOYBQILAG-UHFFFAOYSA-N 0 0 487.944 3.006 40 5 JGBBRN CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 ZINC000010010457 555592774 /nfs/dbraw/zinc/59/27/74/555592774.db2.gz OQSWUGBURJVBDL-UHFFFAOYSA-N 0 0 487.944 3.006 40 5 JGBBRN CCCCOC(=O)c1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 ZINC000010333039 555688820 /nfs/dbraw/zinc/68/88/20/555688820.db2.gz ZNMQBBPVHYWCSF-UHFFFAOYSA-N 0 0 463.512 3.265 40 5 JGBBRN COc1ccc(N(CC(=O)N2CCC[C@H](C)C2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000010541423 555724541 /nfs/dbraw/zinc/72/45/41/555724541.db2.gz BEMJEEIVKJDCAX-INIZCTEOSA-N 0 0 461.540 3.366 40 5 JGBBRN Cc1ccc(NC(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000010860820 555743938 /nfs/dbraw/zinc/74/39/38/555743938.db2.gz DKCVABXTGAJTHO-IBGZPJMESA-N 0 0 453.451 3.096 40 5 JGBBRN O=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014269628 555759774 /nfs/dbraw/zinc/75/97/74/555759774.db2.gz ZCSJYGTXOPBCKV-UHFFFAOYSA-N 0 0 465.875 3.120 40 5 JGBBRN O=C(NC(=S)Nc1c(O)ccc2ccccc21)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014269605 555759799 /nfs/dbraw/zinc/75/97/99/555759799.db2.gz DSFZGEFHYXKIBF-UHFFFAOYSA-N 0 0 452.492 3.417 40 5 JGBBRN CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000014269637 555759812 /nfs/dbraw/zinc/75/98/12/555759812.db2.gz AHQUTNWUTCMZOO-UHFFFAOYSA-N 0 0 457.556 3.404 40 5 JGBBRN COc1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1[N+](=O)[O-] ZINC000014271002 555764665 /nfs/dbraw/zinc/76/46/65/555764665.db2.gz ALRXELBZNWDWCR-UHFFFAOYSA-N 0 0 457.249 3.335 40 5 JGBBRN CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1 ZINC000014271747 555767651 /nfs/dbraw/zinc/76/76/51/555767651.db2.gz KVNWJWRAZRCWKP-UHFFFAOYSA-N 0 0 461.931 3.044 40 5 JGBBRN COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cc1[N+](=O)[O-] ZINC000014271810 555767885 /nfs/dbraw/zinc/76/78/85/555767885.db2.gz BKCTUOHNJKZMIJ-UHFFFAOYSA-N 0 0 463.947 3.135 40 5 JGBBRN CC(C)c1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 ZINC000014271917 555768273 /nfs/dbraw/zinc/76/82/73/555768273.db2.gz LYGMBNNWOODZNO-UHFFFAOYSA-N 0 0 468.554 3.282 40 5 JGBBRN CC(C)c1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 ZINC000014273742 555774561 /nfs/dbraw/zinc/77/45/61/555774561.db2.gz POFMWYODVHWIKV-UHFFFAOYSA-N 0 0 497.621 3.392 40 5 JGBBRN Cc1c(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cccc1[N+](=O)[O-] ZINC000014273769 555774570 /nfs/dbraw/zinc/77/45/70/555774570.db2.gz GCCIEXQDRJQPLV-UHFFFAOYSA-N 0 0 474.411 3.436 40 5 JGBBRN O=C(NC(=S)Nc1cccc2c(O)cccc12)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000022533335 555932777 /nfs/dbraw/zinc/93/27/77/555932777.db2.gz IOQPSQQXQIEIAG-UHFFFAOYSA-N 0 0 452.492 3.417 40 5 JGBBRN Cc1ccc2nc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2c1 ZINC000022564319 555935280 /nfs/dbraw/zinc/93/52/80/555935280.db2.gz FDTFTEMAGNJVQJ-UHFFFAOYSA-N 0 0 457.537 3.476 40 5 JGBBRN O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022576299 555938675 /nfs/dbraw/zinc/93/86/75/555938675.db2.gz FKSGZLTXBUHAJZ-UHFFFAOYSA-N 0 0 465.875 3.120 40 5 JGBBRN O=C(NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022746308 555951042 /nfs/dbraw/zinc/95/10/42/555951042.db2.gz UXVVXTKCGUIQST-UHFFFAOYSA-N 0 0 488.507 3.076 40 5 JGBBRN O=C(C1=C2C(O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000016038980 556120878 /nfs/dbraw/zinc/12/08/78/556120878.db2.gz IEMYXSMWOYTNJU-AKHDSKFASA-N 0 0 485.283 3.499 40 5 JGBBRN O=C(COc1ccccc1)NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000016490644 556140933 /nfs/dbraw/zinc/14/09/33/556140933.db2.gz SFPLKAFKMUVTOX-UHFFFAOYSA-N 0 0 468.457 3.216 40 5 JGBBRN CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019818362 556385756 /nfs/dbraw/zinc/38/57/56/556385756.db2.gz QAEQZBKQQVTABL-PMACEKPBSA-N 0 0 452.467 3.096 40 5 JGBBRN O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1cc([N+](=O)[O-])ccc1Br ZINC000032115250 556422509 /nfs/dbraw/zinc/42/25/09/556422509.db2.gz RJFNQPFXKPNSME-UHFFFAOYSA-N 0 0 465.329 3.321 40 5 JGBBRN 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Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCCOc1ccccc1C(C)C)S(C)(=O)=O ZINC000223801533 569923829 /nfs/dbraw/zinc/92/38/29/569923829.db2.gz QUBAFKYJFRDGSF-KRWDZBQOSA-N 0 0 463.556 3.376 40 5 JGBBRN CC[C@@H](C(=O)NCCOc1ccccc1C(C)C)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223823266 569924355 /nfs/dbraw/zinc/92/43/55/569924355.db2.gz KGMXHEAVNYHPAJ-IBGZPJMESA-N 0 0 493.582 3.467 40 5 JGBBRN CC(C)Sc1nnc(NC(=O)CCCN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1 ZINC000223844870 569924919 /nfs/dbraw/zinc/92/49/19/569924919.db2.gz CTPOLWSSOIXLPA-UHFFFAOYSA-N 0 0 459.575 3.132 40 5 JGBBRN CC[C@@H](C(=O)NCCOc1cccc(C)c1C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000223957193 569928441 /nfs/dbraw/zinc/92/84/41/569928441.db2.gz FCOODILHJKOREG-IBGZPJMESA-N 0 0 463.556 3.260 40 5 JGBBRN COc1cc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)(C)C)ccc1[N+](=O)[O-] ZINC000224082003 569932687 /nfs/dbraw/zinc/93/26/87/569932687.db2.gz ZQIVAFIAUNDFRC-OAHLLOKOSA-N 0 0 461.490 3.453 40 5 JGBBRN 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CCOCCCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000409176083 570156961 /nfs/dbraw/zinc/15/69/61/570156961.db2.gz GVKQFLUDIKQKBB-UHFFFAOYSA-N 0 0 499.973 3.303 40 5 JGBBRN CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc([N+](=O)[O-])c2)C3=O)cc1 ZINC000409177197 570157410 /nfs/dbraw/zinc/15/74/10/570157410.db2.gz DEOJMGSCKHFFSH-UHFFFAOYSA-N 0 0 488.408 3.360 40 5 JGBBRN CC[C@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000260772655 570157759 /nfs/dbraw/zinc/15/77/59/570157759.db2.gz ZQXFVODGTWYNCH-DNVCBOLYSA-N 0 0 479.555 3.342 40 5 JGBBRN CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000260830814 570159518 /nfs/dbraw/zinc/15/95/18/570159518.db2.gz IAVSZGKVHXOXNU-CRAIPNDOSA-N 0 0 477.539 3.096 40 5 JGBBRN COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409188329 570161111 /nfs/dbraw/zinc/16/11/11/570161111.db2.gz GPZMWVCXADIUHM-OVCLIPMQSA-N 0 0 462.256 3.467 40 5 JGBBRN CCOc1ccc([N+](=O)[O-])cc1[C@H]1N(C(C)=O)c2ccccc2-c2c(=O)[n-]c(SC)n[n+]21 ZINC000261365757 570169229 /nfs/dbraw/zinc/16/92/29/570169229.db2.gz VDDHHOATOLUBRK-FQEVSTJZSA-O 0 0 454.488 3.079 40 5 JGBBRN COC(=O)COc1c(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cccc1OC ZINC000408527839 570186497 /nfs/dbraw/zinc/18/64/97/570186497.db2.gz FSDWYDAFRVLERA-LICLKQGHSA-N 0 0 458.448 3.392 40 5 JGBBRN O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000408544280 570192339 /nfs/dbraw/zinc/19/23/39/570192339.db2.gz UYFJOCZQDVIRJQ-UHFFFAOYSA-N 0 0 488.957 3.392 40 5 JGBBRN COC(=O)c1ccc(NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1 ZINC000409312994 570199547 /nfs/dbraw/zinc/19/95/47/570199547.db2.gz AGTRNBCFXPJCQE-UHFFFAOYSA-N 0 0 469.475 3.215 40 5 JGBBRN COc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C3)n2)cc1OC ZINC000001362898 194102461 /nfs/dbraw/zinc/10/24/61/194102461.db2.gz ONYXRSLJEPNTQH-OAHLLOKOSA-N 0 0 474.495 3.230 40 5 JGBBRN CC(C)(C(Br)(Br)[N+](=O)[O-])C(Br)(Br)[N+](=O)[O-] ZINC000001769244 194135827 /nfs/dbraw/zinc/13/58/27/194135827.db2.gz LJLWPFNPICOWHR-UHFFFAOYSA-N 0 0 477.729 3.453 40 5 JGBBRN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 ZINC000003132101 194229810 /nfs/dbraw/zinc/22/98/10/194229810.db2.gz XZHXWQRXHOBMPZ-UHFFFAOYSA-N 0 0 458.342 3.104 40 5 JGBBRN COC(=O)c1cc2c(cc1C(=O)OC)c(OC)c1cc(C(=O)OC)c(C(=O)OC)cc1c2OC ZINC000003843433 194364068 /nfs/dbraw/zinc/36/40/68/194364068.db2.gz DNGDYHYLOSAKCO-UHFFFAOYSA-N 0 0 470.430 3.157 40 5 JGBBRN CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3)nn12 ZINC000009142264 194565175 /nfs/dbraw/zinc/56/51/75/194565175.db2.gz AXJWIEXGNAMREV-UHFFFAOYSA-N 0 0 467.536 3.128 40 5 JGBBRN O=C(C1=C2C(O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000009320412 194690492 /nfs/dbraw/zinc/69/04/92/194690492.db2.gz IEMYXSMWOYTNJU-YRXWBPOGSA-N 0 0 485.283 3.499 40 5 JGBBRN CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)CC1 ZINC000020968980 195257479 /nfs/dbraw/zinc/25/74/79/195257479.db2.gz BFWDFDISKFTZLH-UHFFFAOYSA-N 0 0 481.553 3.132 40 5 JGBBRN CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000016320883 519640946 /nfs/dbraw/zinc/64/09/46/519640946.db2.gz WCNZFHTUIATTPD-UHFFFAOYSA-N 0 0 451.917 3.208 40 5 JGBBRN COc1ccc(C(=O)NC(=S)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1[N+](=O)[O-] ZINC000016227682 523682237 /nfs/dbraw/zinc/68/22/37/523682237.db2.gz VBFVXWYVFOGWJI-UHFFFAOYSA-N 0 0 479.902 3.002 40 5 JGBBRN COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000020007239 523849413 /nfs/dbraw/zinc/84/94/13/523849413.db2.gz DRYBBLGDFOALLY-FQEVSTJZSA-N 0 0 469.519 3.440 40 5 JGBBRN COc1ccccc1CN(C)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000022429846 524429121 /nfs/dbraw/zinc/42/91/21/524429121.db2.gz WUMGJZLNCJQOQW-UHFFFAOYSA-N 0 0 469.519 3.457 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccncc2)n1C[C@@H]1CCCO1 ZINC000012494733 526080853 /nfs/dbraw/zinc/08/08/53/526080853.db2.gz UTTXVLPDGZNITH-KRWDZBQOSA-N 0 0 454.512 3.467 40 5 JGBBRN O=C(NCCNc1ccc([N+](=O)[O-])cn1)c1ccc(CSc2nnnn2-c2ccccc2)cc1 ZINC000020478191 526339800 /nfs/dbraw/zinc/33/98/00/526339800.db2.gz UTIDTYBPXQTSJW-UHFFFAOYSA-N 0 0 476.522 3.100 40 5 JGBBRN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)SCC2=O)=NC1=O)c1cccc([N+](=O)[O-])c1 ZINC000016758366 527146098 /nfs/dbraw/zinc/14/60/98/527146098.db2.gz CKXACQALDDZEQA-INIZCTEOSA-N 0 0 454.489 3.103 40 5 JGBBRN O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000020479047 527459635 /nfs/dbraw/zinc/45/96/35/527459635.db2.gz DVPXOBKZZHCRFA-UHFFFAOYSA-N 0 0 482.518 3.311 40 5 JGBBRN O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000020457086 527461312 /nfs/dbraw/zinc/46/13/12/527461312.db2.gz DBYSKSAJKKFIPV-UHFFFAOYSA-N 0 0 482.518 3.311 40 5 JGBBRN C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCCCN1CCCC1=O ZINC000008792358 554685816 /nfs/dbraw/zinc/68/58/16/554685816.db2.gz QXKRKTZLUCYMDB-QGZVFWFLSA-N 0 0 482.540 3.488 40 5 biogenic JGBBRN O=C(NC(=S)Nc1ccc(Br)cc1F)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008835499 554734637 /nfs/dbraw/zinc/73/46/37/554734637.db2.gz JDNPCQUEYJHNOZ-UHFFFAOYSA-N 0 0 483.319 3.460 40 5 JGBBRN O=C(C1=C2C(O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000009109872 554898032 /nfs/dbraw/zinc/89/80/32/554898032.db2.gz WORYSKVAVHYIQX-YRXWBPOGSA-N 0 0 484.390 3.211 40 5 JGBBRN Cc1ccc(C(=O)C2=C3C(O)N(c4ccc(Cl)c([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3CCCN23)cc1 ZINC000009510700 555300237 /nfs/dbraw/zinc/30/02/37/555300237.db2.gz XMUPEQLYMANZPM-RSPOEFSDSA-N 0 0 453.882 3.392 40 5 JGBBRN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)C[C@H]2C)cc1 ZINC000013632976 555542815 /nfs/dbraw/zinc/54/28/15/555542815.db2.gz WOFZCLIZRQCTEB-CYBMUJFWSA-N 0 0 452.920 3.106 40 5 JGBBRN Cc1c(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)cccc1[N+](=O)[O-] ZINC000019935471 555552851 /nfs/dbraw/zinc/55/28/51/555552851.db2.gz BXOMOMISSHREAJ-UHFFFAOYSA-N 0 0 453.904 3.359 40 5 JGBBRN O=C(CNS(=O)(=O)c1ccccc1)O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000010000564 555589806 /nfs/dbraw/zinc/58/98/06/555589806.db2.gz SFBDTTURPJQRAA-JOCHJYFZSA-N 0 0 454.460 3.041 40 5 JGBBRN O=C(CNC(=O)c1cccs1)NCC(=O)OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 ZINC000010000233 555589849 /nfs/dbraw/zinc/58/98/49/555589849.db2.gz VZOPLXMDYUJVAL-UHFFFAOYSA-N 0 0 469.475 3.038 40 5 JGBBRN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000020060869 555623778 /nfs/dbraw/zinc/62/37/78/555623778.db2.gz FSSHHZMYPYAQHB-UHFFFAOYSA-N 0 0 498.536 3.278 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000014019445 555672055 /nfs/dbraw/zinc/67/20/55/555672055.db2.gz JIWKPPGAZLKBQO-ZDUSSCGKSA-N 0 0 453.904 3.296 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)S(C)(=O)=O ZINC000010336983 555691618 /nfs/dbraw/zinc/69/16/18/555691618.db2.gz NPWMRSPRTXGJQJ-UHFFFAOYSA-N 0 0 488.566 3.370 40 5 JGBBRN O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014271331 555765838 /nfs/dbraw/zinc/76/58/38/555765838.db2.gz LVNABRCEIDCKPL-UHFFFAOYSA-N 0 0 455.540 3.158 40 5 JGBBRN O=C(Nc1ccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1)c1ccco1 ZINC000014274416 555776539 /nfs/dbraw/zinc/77/65/39/555776539.db2.gz UPCJYSHFNGSMRL-UHFFFAOYSA-N 0 0 495.517 3.404 40 5 JGBBRN CCC[C@@H](C)NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000014411344 555810338 /nfs/dbraw/zinc/81/03/38/555810338.db2.gz ODHHDGJPWGWAMJ-OAHLLOKOSA-N 0 0 465.528 3.112 40 5 JGBBRN CCCc1cc(=O)[nH]c(SCC(=O)NCCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1 ZINC000020595820 555839080 /nfs/dbraw/zinc/83/90/80/555839080.db2.gz DNMGPRYNYBHDJJ-UHFFFAOYSA-N 0 0 473.477 3.360 40 5 JGBBRN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000022001658 555860961 /nfs/dbraw/zinc/86/09/61/555860961.db2.gz BKPRDCOJNVCBQK-UHFFFAOYSA-N 0 0 463.878 3.193 40 5 JGBBRN COc1cc([C@H]2Nc3ccccc3C(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OC ZINC000015277466 555892861 /nfs/dbraw/zinc/89/28/61/555892861.db2.gz TYDKDOYVYFEFMJ-NRFANRHFSA-N 0 0 493.432 3.432 40 5 JGBBRN O=C(NC(=S)Nc1c(O)ccc2ccccc21)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022533316 555932769 /nfs/dbraw/zinc/93/27/69/555932769.db2.gz AVTBFFYWBZLFQL-UHFFFAOYSA-N 0 0 452.492 3.417 40 5 JGBBRN Cc1nnc2sc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)nn12 ZINC000022575492 555938707 /nfs/dbraw/zinc/93/87/07/555938707.db2.gz PUROZKZVAIYLFI-UHFFFAOYSA-N 0 0 465.495 3.158 40 5 JGBBRN CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000022707640 555944314 /nfs/dbraw/zinc/94/43/14/555944314.db2.gz PCEZOKTYEUFCHF-UHFFFAOYSA-N 0 0 471.539 3.153 40 5 JGBBRN 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479.489 3.265 40 5 JGBBRN COc1ccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)[C@@H]3CC[C@H](C)C[C@@H]3C2=O)cc1 ZINC000408678880 570011519 /nfs/dbraw/zinc/01/15/19/570011519.db2.gz DPSJHKRHFZPPHD-RVHYNSKXSA-N 0 0 479.489 3.265 40 5 JGBBRN CC1=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccccc3[N+](=O)[O-])C(=O)[C@@H]2C1 ZINC000408679951 570011945 /nfs/dbraw/zinc/01/19/45/570011945.db2.gz FPOSFYNDMKDQRP-IEBWSBKVSA-N 0 0 465.437 3.315 40 5 JGBBRN C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccc([N+](=O)[O-])cc3)C(=O)c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]21 ZINC000408682590 570013034 /nfs/dbraw/zinc/01/30/34/570013034.db2.gz JRWHKNDLJJVOHT-JSNMRZPZSA-N 0 0 464.434 3.258 40 5 JGBBRN C[C@@H]1CC[C@@H]2C(=O)N(N(Cc3ccc([N+](=O)[O-])cc3)C(=O)c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000408683133 570013142 /nfs/dbraw/zinc/01/31/42/570013142.db2.gz KMAGPIHJUFOZAV-UAOJZALGSA-N 0 0 466.450 3.482 40 5 JGBBRN O=C(c1ccccc1[N+](=O)[O-])N(Cc1ccccc1[N+](=O)[O-])N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000408684418 570013619 /nfs/dbraw/zinc/01/36/19/570013619.db2.gz NGLDEOBJGTUUHL-IYBDPMFKSA-N 0 0 450.407 3.012 40 5 JGBBRN COc1ccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)[C@@H]3CC(C)=CC[C@@H]3C2=O)cc1 ZINC000408685658 570013893 /nfs/dbraw/zinc/01/38/93/570013893.db2.gz PSJIWODDYKZBQY-LEWJYISDSA-N 0 0 477.473 3.185 40 5 JGBBRN CC1=CC[C@@H]2C(=O)N(N(Cc3ccc([N+](=O)[O-])cc3)C(=O)c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000408687654 570014377 /nfs/dbraw/zinc/01/43/77/570014377.db2.gz USJJTTCRJDKOAB-PMACEKPBSA-N 0 0 464.434 3.402 40 5 JGBBRN COc1cccc(C(=O)CN(C(=O)c2ccccc2[N+](=O)[O-])N2C(=O)[C@@H]3CC(C)=CC[C@@H]3C2=O)c1 ZINC000408688125 570014489 /nfs/dbraw/zinc/01/44/89/570014489.db2.gz VUFUVFRNZGQDBW-AZUAARDMSA-N 0 0 477.473 3.185 40 5 JGBBRN C[C@@H]1CC[C@H]2C(=O)N(N(Cc3ccc([N+](=O)[O-])cc3)C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2C1 ZINC000408688051 570014523 /nfs/dbraw/zinc/01/45/23/570014523.db2.gz VOMYRXAYHOHIMJ-XMCHAPAWSA-N 0 0 466.450 3.482 40 5 JGBBRN COc1ccc(C(=O)CN(C(=O)c2ccccc2[N+](=O)[O-])N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1 ZINC000408689868 570014983 /nfs/dbraw/zinc/01/49/83/570014983.db2.gz ZGDCOIYPPZTIIA-VQPPSCEASA-N 0 0 477.473 3.041 40 5 JGBBRN COc1cccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)[C@H]3CC=C(C)C[C@@H]3C2=O)c1 ZINC000408690151 570015079 /nfs/dbraw/zinc/01/50/79/570015079.db2.gz ZUMVWGZCCKOQJC-SFTDATJTSA-N 0 0 477.473 3.185 40 5 JGBBRN Cc1ccc(-c2nnc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)o2)cc1 ZINC000408713830 570025692 /nfs/dbraw/zinc/02/56/92/570025692.db2.gz ABWKMURXOZRQBJ-UHFFFAOYSA-N 0 0 499.549 3.013 40 5 JGBBRN O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)[C@@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1 ZINC000408737721 570030912 /nfs/dbraw/zinc/03/09/12/570030912.db2.gz OCHMFTOIAIMQPW-QAPCUYQASA-N 0 0 454.464 3.291 40 5 JGBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000408873287 570060372 /nfs/dbraw/zinc/06/03/72/570060372.db2.gz SGHTVYFUVQBMIY-SQWSFHKJSA-N 0 0 498.948 3.381 40 5 JGBBRN O=C(CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1)NCCSCc1ccco1 ZINC000408927698 570078897 /nfs/dbraw/zinc/07/88/97/570078897.db2.gz ZZSGVVFGJCNQME-UHFFFAOYSA-N 0 0 475.548 3.433 40 5 JGBBRN COCCNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C(c1ccccc1)c1ccccc1 ZINC000409004106 570097339 /nfs/dbraw/zinc/09/73/39/570097339.db2.gz WOQXCHGOPHCABY-QHCPKHFHSA-N 0 0 461.518 3.217 40 5 JGBBRN COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c(OC)c1 ZINC000409028633 570105296 /nfs/dbraw/zinc/10/52/96/570105296.db2.gz QWMGYWSGLZAFKR-UHFFFAOYSA-N 0 0 471.491 3.446 40 5 JGBBRN Cc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3c(C)cccc3C)n2C)cc1[N+](=O)[O-] ZINC000409058021 570112842 /nfs/dbraw/zinc/11/28/42/570112842.db2.gz ROXDOJAHYJKFFQ-UHFFFAOYSA-N 0 0 498.565 3.075 40 5 JGBBRN CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)cc1 ZINC000409098690 570127553 /nfs/dbraw/zinc/12/75/53/570127553.db2.gz JIPSFAWCLGXCEO-LSCVHKIXSA-N 0 0 471.447 3.397 40 5 JGBBRN Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)c1 ZINC000409124520 570137254 /nfs/dbraw/zinc/13/72/54/570137254.db2.gz KTPWUNJZROZUOW-AWEZNQCLSA-N 0 0 454.512 3.254 40 5 JGBBRN Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C)c1 ZINC000409135354 570141984 /nfs/dbraw/zinc/14/19/84/570141984.db2.gz YRBVOSOYEPNLNB-CQSZACIVSA-N 0 0 454.512 3.254 40 5 JGBBRN CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000409137696 570143003 /nfs/dbraw/zinc/14/30/03/570143003.db2.gz YGVLSBNNFPTEEK-CQSZACIVSA-N 0 0 484.538 3.437 40 5 JGBBRN CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)NCCc2ccccc2)n1C ZINC000409145466 570146595 /nfs/dbraw/zinc/14/65/95/570146595.db2.gz QJEPJCVLEUQVHH-NRFANRHFSA-N 0 0 496.593 3.301 40 5 JGBBRN CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)NCCc2ccccc2)n[nH]1 ZINC000409154377 570150058 /nfs/dbraw/zinc/15/00/58/570150058.db2.gz NVRVIGYUJNZGBW-HXUWFJFHSA-N 0 0 482.566 3.291 40 5 JGBBRN CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)NCCc2ccccc2)n[nH]1 ZINC000409154376 570150086 /nfs/dbraw/zinc/15/00/86/570150086.db2.gz NVRVIGYUJNZGBW-FQEVSTJZSA-N 0 0 482.566 3.291 40 5 JGBBRN CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C)cc1 ZINC000409158195 570151198 /nfs/dbraw/zinc/15/11/98/570151198.db2.gz SFWLNERRLRYWTO-HNNXBMFYSA-N 0 0 498.565 3.100 40 5 JGBBRN Cc1cccnc1NC(=O)CSc1n[nH]c([C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)n1 ZINC000409167672 570153766 /nfs/dbraw/zinc/15/37/66/570153766.db2.gz JNVGTYNMGYQCRW-QGZVFWFLSA-N 0 0 469.527 3.274 40 5 JGBBRN CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1=S ZINC000409168620 570154215 /nfs/dbraw/zinc/15/42/15/570154215.db2.gz NBNBOBRRUSQJJT-UHFFFAOYSA-N 0 0 454.512 3.219 40 5 JGBBRN CC[C@@H](C(=O)N[C@H](C)c1ccccc1OC)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000260810830 570158854 /nfs/dbraw/zinc/15/88/54/570158854.db2.gz KMRFSBGSUBGIHO-PBHICJAKSA-N 0 0 465.528 3.034 40 5 JGBBRN CCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000261365211 570168952 /nfs/dbraw/zinc/16/89/52/570168952.db2.gz QTBSOGVSWDXQHG-OAQYLSRUSA-O 0 0 482.498 3.189 40 5 JGBBRN COc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(N[C@H](C)CO)n2)c([N+](=O)[O-])c1 ZINC000328995154 570180966 /nfs/dbraw/zinc/18/09/66/570180966.db2.gz JGWXNPOYWWNBDL-GFCCVEGCSA-N 0 0 479.415 3.339 40 5 JGBBRN O=[N+]([O-])c1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCCO)n2)c1 ZINC000329026282 570182178 /nfs/dbraw/zinc/18/21/78/570182178.db2.gz PLPONMFEDRJYNK-UHFFFAOYSA-N 0 0 463.416 3.201 40 5 JGBBRN O=[N+]([O-])c1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCCO)n1 ZINC000329067285 570183715 /nfs/dbraw/zinc/18/37/15/570183715.db2.gz YHKFVYIXUWTPDQ-UHFFFAOYSA-N 0 0 463.416 3.201 40 5 JGBBRN Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)c1C ZINC000408536477 570190435 /nfs/dbraw/zinc/19/04/35/570190435.db2.gz ZSLDQWBMLFSIIG-OCKHKDLRSA-N 0 0 495.517 3.077 40 5 JGBBRN Cc1c(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cccc1[N+](=O)[O-] ZINC000408551388 570195237 /nfs/dbraw/zinc/19/52/37/570195237.db2.gz HPLCQJFJNUOOFV-UHFFFAOYSA-N 0 0 455.492 3.399 40 5 JGBBRN CCOC(=O)c1ccc(N2CCN(C(=O)COc3ccc(Cl)c(C)c3)CC2)c([N+](=O)[O-])c1 ZINC000408573071 570205132 /nfs/dbraw/zinc/20/51/32/570205132.db2.gz LPGXHAFKOIDQPX-UHFFFAOYSA-N 0 0 461.902 3.461 40 5 JGBBRN CCOC(=O)c1ccc(N2CCN(C(=O)c3c(F)c(F)c(OC)c(F)c3F)CC2)c([N+](=O)[O-])c1 ZINC000408573878 570205265 /nfs/dbraw/zinc/20/52/65/570205265.db2.gz PQGFTTSNUJRUPH-UHFFFAOYSA-N 0 0 485.390 3.299 40 5 JGBBRN CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3ccc(OCC)cc3)CC2)c([N+](=O)[O-])c1 ZINC000408576893 570206018 /nfs/dbraw/zinc/20/60/18/570206018.db2.gz YPLFKJFRIOYDLF-UHFFFAOYSA-N 0 0 486.550 3.007 40 5 JGBBRN COc1cc(C)cc2c(=O)oc3c(cc(OC)c4c(O)ccc([C@@H]5O[C@H](C)[C@H](O)[C@@](C)(O)[C@@H]5O)c34)c12 ZINC000031298214 291498899 /nfs/dbraw/zinc/49/88/99/291498899.db2.gz BJPYMDSMDBCKEP-AZNHHPMHSA-N 0 0 496.512 3.063 40 5 biogenic,in-vitro 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Cc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1[N+](=O)[O-] ZINC000008831618 554723168 /nfs/dbraw/zinc/72/31/68/554723168.db2.gz UDXMTRZJMJXMEI-UHFFFAOYSA-N 0 0 469.567 3.335 40 5 JGBBRN CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3C)cc2Cl)CC1 ZINC000008897596 554787938 /nfs/dbraw/zinc/78/79/38/554787938.db2.gz MIFFOSIIAFFJGG-UHFFFAOYSA-N 0 0 475.958 3.352 40 5 JGBBRN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Cl)cc3)N3CCC[C@H]23)C1O ZINC000009487043 555262834 /nfs/dbraw/zinc/26/28/34/555262834.db2.gz ZKVONUSPGCQWCG-MDNKFWRPSA-N 0 0 469.881 3.092 40 5 JGBBRN COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(OC)c1 ZINC000013504013 555462378 /nfs/dbraw/zinc/46/23/78/555462378.db2.gz HETZPXYMPOAJPY-QFIPXVFZSA-N 0 0 481.557 3.265 40 5 JGBBRN O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 ZINC000013681726 555575072 /nfs/dbraw/zinc/57/50/72/555575072.db2.gz JXOGMHFPEYFIBH-NRFANRHFSA-N 0 0 453.476 3.331 40 5 JGBBRN 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CCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1[N+](=O)[O-] ZINC000014273887 555775131 /nfs/dbraw/zinc/77/51/31/555775131.db2.gz DBLGLBTTXDBJFL-UHFFFAOYSA-N 0 0 497.562 3.273 40 5 JGBBRN O=C(Nc1cccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1)c1ccco1 ZINC000014274412 555776527 /nfs/dbraw/zinc/77/65/27/555776527.db2.gz NUCOIFCAEQSJDM-UHFFFAOYSA-N 0 0 495.517 3.404 40 5 JGBBRN O=C(NC(=S)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccc(Br)c1 ZINC000020410908 555788112 /nfs/dbraw/zinc/78/81/12/555788112.db2.gz ZZAUGHKYFHZLMD-UHFFFAOYSA-N 0 0 465.329 3.321 40 5 JGBBRN O=C(NC(=S)Nc1cccc2c(O)cccc12)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022533340 555932776 /nfs/dbraw/zinc/93/27/76/555932776.db2.gz MGKLQNXAROZVPY-UHFFFAOYSA-N 0 0 452.492 3.417 40 5 JGBBRN CCN(CC)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 ZINC000022564407 555935264 /nfs/dbraw/zinc/93/52/64/555935264.db2.gz ZKJZHDJWPXXPPG-UHFFFAOYSA-N 0 0 457.556 3.404 40 5 JGBBRN 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NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2[C@@H](Nc2ccccn2)n2nnc3ccccc32)CC1 ZINC000059488698 569605592 /nfs/dbraw/zinc/60/55/92/569605592.db2.gz YKRJWZPMRNGKPT-DEOSSOPVSA-N 0 0 472.509 3.095 40 5 JGBBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)Cc2ccccc2)cc1OC ZINC000059942132 569608126 /nfs/dbraw/zinc/60/81/26/569608126.db2.gz GVQUBJWKWGGITK-UHFFFAOYSA-N 0 0 485.518 3.442 40 5 JGBBRN Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2C)cc1 ZINC000033663467 569630222 /nfs/dbraw/zinc/63/02/22/569630222.db2.gz AYDANIWHNXNBKQ-UHFFFAOYSA-N 0 0 474.930 3.346 40 5 JGBBRN CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000095588558 569727783 /nfs/dbraw/zinc/72/77/83/569727783.db2.gz SGEGUTQDQLVQKS-UHFFFAOYSA-N 0 0 468.539 3.484 40 5 JGBBRN COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4cccc([N+](=O)[O-])c4)N(c4ccccc4)O[C@@H]3C2=O)cc1 ZINC000100957776 569777879 /nfs/dbraw/zinc/77/78/79/569777879.db2.gz BXGRRDAMTIFNNK-FSSWDIPSSA-N 0 0 473.441 3.433 40 5 JGBBRN 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JGBBRN CC[C@@H](C(=O)n1cc(C(=O)OC)c2ccccc21)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222635848 569887471 /nfs/dbraw/zinc/88/74/71/569887471.db2.gz ZDBBMEMSIPTLNM-SFHVURJKSA-N 0 0 459.480 3.221 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)Nc1nnc(SC(C)C)s1)S(C)(=O)=O ZINC000222709391 569889289 /nfs/dbraw/zinc/88/92/89/569889289.db2.gz UADGSSUIYWPBTF-UHFFFAOYSA-N 0 0 473.602 3.440 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1cccc(C(F)(F)F)c1)S(C)(=O)=O ZINC000223079419 569898845 /nfs/dbraw/zinc/89/88/45/569898845.db2.gz ATDOVEQGCJTVLA-UHFFFAOYSA-N 0 0 489.472 3.485 40 5 JGBBRN O=[N+]([O-])c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1 ZINC000223197597 569903095 /nfs/dbraw/zinc/90/30/95/569903095.db2.gz LSLFMWDXIYKAEN-ZEQRLZLVSA-N 0 0 492.605 3.475 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCCOc1cccc2ccccc21)S(C)(=O)=O ZINC000223562573 569916190 /nfs/dbraw/zinc/91/61/90/569916190.db2.gz IFKLUEAFCWBLIE-KRWDZBQOSA-N 0 0 471.535 3.406 40 5 JGBBRN 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570014218 /nfs/dbraw/zinc/01/42/18/570014218.db2.gz RZYYEWQGFJJTSF-WNYOCNMUSA-N 0 0 464.434 3.258 40 5 JGBBRN C[C@@H]1C=CC[C@H]2C(=O)N(N(Cc3ccccc3[N+](=O)[O-])C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]21 ZINC000408687264 570014316 /nfs/dbraw/zinc/01/43/16/570014316.db2.gz TZWUQJIATOIUEL-LXGCGDOSSA-N 0 0 464.434 3.258 40 5 JGBBRN COc1ccc(C(=O)CN(C(=O)c2ccccc2[N+](=O)[O-])N2C(=O)[C@@H]3CC[C@H](C)C[C@@H]3C2=O)cc1 ZINC000408687724 570014353 /nfs/dbraw/zinc/01/43/53/570014353.db2.gz UUKYJBWJBYWIKE-CVAIRZPRSA-N 0 0 479.489 3.265 40 5 JGBBRN CC1=CC[C@@H]2C(=O)N(N(Cc3ccc([N+](=O)[O-])cc3)C(=O)c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000408687658 570014362 /nfs/dbraw/zinc/01/43/62/570014362.db2.gz USJJTTCRJDKOAB-VQTJNVASSA-N 0 0 464.434 3.402 40 5 JGBBRN CC1=CC[C@H]2C(=O)N(N(Cc3ccc([N+](=O)[O-])cc3)C(=O)c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000408687660 570014406 /nfs/dbraw/zinc/01/44/06/570014406.db2.gz USJJTTCRJDKOAB-WOJBJXKFSA-N 0 0 464.434 3.402 40 5 JGBBRN 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493.541 3.105 40 5 JGBBRN COC1=C[C@H](C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)CC=C1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000408922962 570077613 /nfs/dbraw/zinc/07/76/13/570077613.db2.gz OOZJRHBVTYKQHU-CYBMUJFWSA-N 0 0 481.465 3.492 40 5 JGBBRN CCOC(=O)N1CCN(C(=S)Nc2ccc3nc4cc5c(cc4nc3c2)OCCO5)CC1 ZINC000408997760 570095717 /nfs/dbraw/zinc/09/57/17/570095717.db2.gz SSKMDWJMRRKPHV-UHFFFAOYSA-N 0 0 453.524 3.025 40 5 JGBBRN CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3ccc(C)c([N+](=O)[O-])c3)sc2=N1 ZINC000409031944 570105905 /nfs/dbraw/zinc/10/59/05/570105905.db2.gz BRYYOQSQZRUAJN-FNGUVFISSA-N 0 0 463.515 3.015 40 5 JGBBRN COc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(C)cc3)n2C)c([N+](=O)[O-])c1 ZINC000409129852 570139671 /nfs/dbraw/zinc/13/96/71/570139671.db2.gz SSBDSDIDNCYEHH-CQSZACIVSA-N 0 0 484.538 3.262 40 5 JGBBRN O=C(CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O)Nc1ccc(N2CCOCC2)cc1 ZINC000409149609 570148652 /nfs/dbraw/zinc/14/86/52/570148652.db2.gz KYXIXNXJGFMTKQ-CPNJWEJPSA-N 0 0 468.491 3.106 40 5 JGBBRN O=C(CN1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O)Nc1ccc(N2CCOCC2)cc1 ZINC000409159839 570151713 /nfs/dbraw/zinc/15/17/13/570151713.db2.gz AKUUTOGAICYKQI-CPNJWEJPSA-N 0 0 468.491 3.106 40 5 JGBBRN CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000409167017 570153580 /nfs/dbraw/zinc/15/35/80/570153580.db2.gz GYJMORABTICMHK-UHFFFAOYSA-N 0 0 468.539 3.104 40 5 JGBBRN CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000409173207 570155750 /nfs/dbraw/zinc/15/57/50/570155750.db2.gz HOACVHCCNWQKCG-UHFFFAOYSA-N 0 0 498.565 3.113 40 5 JGBBRN CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)cc1 ZINC000409179870 570158582 /nfs/dbraw/zinc/15/85/82/570158582.db2.gz OUJABSRMNRKHCO-UHFFFAOYSA-N 0 0 488.408 3.360 40 5 JGBBRN O=C(COC(=O)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000409181420 570159438 /nfs/dbraw/zinc/15/94/38/570159438.db2.gz CNLVWAMCIZKAKA-UHFFFAOYSA-N 0 0 470.415 3.376 40 5 JGBBRN CC(=O)Oc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c2)cc1 ZINC000409181997 570159605 /nfs/dbraw/zinc/15/96/05/570159605.db2.gz HOAMRAKWHKXZMZ-UHFFFAOYSA-N 0 0 467.184 3.231 40 5 JGBBRN COc1cc(/C=C2/NC(=O)N(C)C2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1 ZINC000409190096 570161574 /nfs/dbraw/zinc/16/15/74/570161574.db2.gz WHGZSABWZUINKM-VIZOYTHASA-N 0 0 462.256 3.467 40 5 JGBBRN CN1C(=O)N/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O ZINC000409191017 570161823 /nfs/dbraw/zinc/16/18/23/570161823.db2.gz YNUNCVKVNBVICU-OQLLNIDSSA-N 0 0 479.230 3.301 40 5 JGBBRN COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O ZINC000409220711 570174215 /nfs/dbraw/zinc/17/42/15/570174215.db2.gz DTTYYFKROYGGTJ-REZTVBANSA-N 0 0 461.427 3.426 40 5 JGBBRN O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000408533346 570188960 /nfs/dbraw/zinc/18/89/60/570188960.db2.gz QJICYTOCLZCAML-UHFFFAOYSA-N 0 0 488.957 3.392 40 5 JGBBRN Cn1c2cc(NC(=O)CSc3ccc(Br)cc3)c([N+](=O)[O-])cc2n(C)c1=O ZINC000408543549 570192088 /nfs/dbraw/zinc/19/20/88/570192088.db2.gz PWXFWBUOPUZZMV-UHFFFAOYSA-N 0 0 451.302 3.279 40 5 JGBBRN Cc1c(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cccc1[N+](=O)[O-] ZINC000408555524 570196854 /nfs/dbraw/zinc/19/68/54/570196854.db2.gz XKSQTEYJMNTXPJ-UHFFFAOYSA-N 0 0 469.519 3.442 40 5 JGBBRN CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)/C=C/c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000408573189 570205119 /nfs/dbraw/zinc/20/51/19/570205119.db2.gz MQWLXFGRASOGTJ-DHZHZOJOSA-N 0 0 468.535 3.008 40 5 JGBBRN COc1cccc(-c2csc(N3CCN(CC(=O)Nc4cccc([N+](=O)[O-])c4)CC3)n2)c1 ZINC000001349818 194099321 /nfs/dbraw/zinc/09/93/21/194099321.db2.gz RKEAWVAQUBKLFV-UHFFFAOYSA-N 0 0 453.524 3.488 40 5 JGBBRN O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)C1 ZINC000001334751 194093343 /nfs/dbraw/zinc/09/33/43/194093343.db2.gz LVMUKEICFIVRCM-MRXNPFEDSA-N 0 0 493.911 3.144 40 5 JGBBRN COc1cc(CN(C)N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)cc(OC)c1OC ZINC000001644439 194130536 /nfs/dbraw/zinc/13/05/36/194130536.db2.gz ROPHIZOMXOPURD-UHFFFAOYSA-N 0 0 451.435 3.417 40 5 JGBBRN O=C(Oc1ccc2c(c1)CCN2C(=O)c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc2c(c1)OCO2 ZINC000001711696 194131962 /nfs/dbraw/zinc/13/19/62/194131962.db2.gz IYTUXAZMXMYNQW-UHFFFAOYSA-N 0 0 476.397 3.474 40 5 JGBBRN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O ZINC000003031165 194212761 /nfs/dbraw/zinc/21/27/61/194212761.db2.gz HOXCOAONPVQLNG-UHFFFAOYSA-N 0 0 480.433 3.346 40 5 JGBBRN COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000003849469 194364556 /nfs/dbraw/zinc/36/45/56/194364556.db2.gz FHIZSEDLNBCBJO-HXUWFJFHSA-N 0 0 461.474 3.175 40 5 JGBBRN COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000003849468 194364667 /nfs/dbraw/zinc/36/46/67/194364667.db2.gz FHIZSEDLNBCBJO-FQEVSTJZSA-N 0 0 461.474 3.175 40 5 JGBBRN CO[C@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)O1 ZINC000004963901 194401850 /nfs/dbraw/zinc/40/18/50/194401850.db2.gz MPAYVFMSSYJEOW-FTNBBQJZSA-N 0 0 460.395 3.035 40 5 JGBBRN O=C(Nc1ccc([N+](=O)[O-])cc1N1CCOCC1)c1cccc(I)c1 ZINC000020611696 195185701 /nfs/dbraw/zinc/18/57/01/195185701.db2.gz IFKALMOUHXOFLV-UHFFFAOYSA-N 0 0 453.236 3.288 40 5 JGBBRN Cc1nnc2sc(-c3ccccc3NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)nn12 ZINC000059294416 195396989 /nfs/dbraw/zinc/39/69/89/195396989.db2.gz CRCLDAGJINPZEX-UHFFFAOYSA-N 0 0 465.495 3.158 40 5 JGBBRN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N/C(=O)c1ccccc1[N+](=O)[O-] ZINC000103001052 130446564 /nfs/dbraw/zinc/44/65/64/130446564.db2.gz YQYRACIVHWUBDO-YYADALCUSA-N 0 0 475.461 3.056 40 5 JGBBRN CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1[N+](=O)[O-] ZINC000022570344 520902295 /nfs/dbraw/zinc/90/22/95/520902295.db2.gz HBCKJXYOJWGSNC-JTQLQIEISA-N 0 0 462.553 3.406 40 5 JGBBRN COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000020007242 523851425 /nfs/dbraw/zinc/85/14/25/523851425.db2.gz DRYBBLGDFOALLY-HXUWFJFHSA-N 0 0 469.519 3.440 40 5 JGBBRN COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC ZINC000020005599 525071329 /nfs/dbraw/zinc/07/13/29/525071329.db2.gz VJYRVJZAHHJIRP-FQEVSTJZSA-N 0 0 485.518 3.140 40 5 JGBBRN O=C(O[C@@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O)c1ccccc1 ZINC000077311773 526435635 /nfs/dbraw/zinc/43/56/35/526435635.db2.gz VNTMIDIVOUQVNN-YPROMPOGSA-N 0 0 493.468 3.399 40 5 in-vitro JGBBRN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccc(-n2ccnc2)cc1 ZINC000022429735 526704699 /nfs/dbraw/zinc/70/46/99/526704699.db2.gz JOYHTHPMCRKIQB-UHFFFAOYSA-N 0 0 491.529 3.292 40 5 JGBBRN O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000016429246 526967307 /nfs/dbraw/zinc/96/73/07/526967307.db2.gz UUGVKVAWSPDYCD-UHFFFAOYSA-N 0 0 484.456 3.342 40 5 JGBBRN NC(=O)c1ccc(C(c2ccc(C(N)=O)c([N+](=O)[O-])c2)(C(F)(F)F)C(F)(F)F)cc1[N+](=O)[O-] ZINC000002518336 527044507 /nfs/dbraw/zinc/04/45/07/527044507.db2.gz KXRNAADRWFLSAN-UHFFFAOYSA-N 0 0 480.277 3.112 40 5 JGBBRN O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1)Nc1ccc([N+](=O)[O-])cc1 ZINC000012475630 527076366 /nfs/dbraw/zinc/07/63/66/527076366.db2.gz WCALKMFKGZIMCG-UHFFFAOYSA-N 0 0 489.535 3.160 40 5 JGBBRN O=C(Nc1ccccc1[N+](=O)[O-])[C@@H]1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[nH]c(=O)c21 ZINC000040399397 527437281 /nfs/dbraw/zinc/43/72/81/527437281.db2.gz NUBGHBFODVFPAE-GFCCVEGCSA-N 0 0 454.830 3.140 40 5 JGBBRN COCCCN1C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@H]2C1=O ZINC000096318483 536540907 /nfs/dbraw/zinc/54/09/07/536540907.db2.gz RXMKFCDYQNGMFF-GSPCLOLRSA-N 0 0 475.501 3.090 40 5 JGBBRN COc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2S(=O)(=O)c1ccc(C)cc1[N+](=O)[O-] ZINC000000851079 553798313 /nfs/dbraw/zinc/79/83/13/553798313.db2.gz WQWAPAUJTWTHBQ-UHFFFAOYSA-N 0 0 460.489 3.476 40 5 JGBBRN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1C ZINC000006302299 554530125 /nfs/dbraw/zinc/53/01/25/554530125.db2.gz MTMNYONBDJHBKT-UHFFFAOYSA-N 0 0 451.512 3.424 40 5 JGBBRN Cc1nc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2C)ccc1I ZINC000008831067 554720949 /nfs/dbraw/zinc/72/09/49/554720949.db2.gz GWIYLQCLVGBZRA-UHFFFAOYSA-N 0 0 456.265 3.338 40 5 JGBBRN CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)CC1 ZINC000008831647 554723109 /nfs/dbraw/zinc/72/31/09/554723109.db2.gz HJJUQOAQROURDK-UHFFFAOYSA-N 0 0 469.567 3.479 40 5 JGBBRN CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)CC1 ZINC000008831635 554723178 /nfs/dbraw/zinc/72/31/78/554723178.db2.gz KQUNBFSTOOMTAP-UHFFFAOYSA-N 0 0 455.540 3.089 40 5 JGBBRN CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3)nn12 ZINC000008832762 554728141 /nfs/dbraw/zinc/72/81/41/554728141.db2.gz KGSGVJVRTCVYKR-UHFFFAOYSA-N 0 0 497.562 3.137 40 5 JGBBRN CC1=C[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N2c2ccccc21 ZINC000008990219 554852021 /nfs/dbraw/zinc/85/20/21/554852021.db2.gz CLGKSYUBPOAEEQ-IPVWATMDSA-N 0 0 487.512 3.232 40 5 JGBBRN CC1=C[C@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N2c2ccccc21 ZINC000008993004 554853560 /nfs/dbraw/zinc/85/35/60/554853560.db2.gz DRNYDDWCKMAVEX-IPVWATMDSA-N 0 0 487.512 3.232 40 5 JGBBRN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009064701 554883335 /nfs/dbraw/zinc/88/33/35/554883335.db2.gz KCCAMKOTSHBAPR-UHFFFAOYSA-N 0 0 465.875 3.120 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccco3)N3c4ccccc4C=C[C@@H]23)C1O ZINC000009313184 555089156 /nfs/dbraw/zinc/08/91/56/555089156.db2.gz HTCZVYAVWCEEIZ-QMZRJTEUSA-N 0 0 485.452 3.469 40 5 JGBBRN O=[N+]([O-])c1ccc(N2CCN([C@@H](c3nnnn3Cc3ccco3)c3ccccc3F)CC2)cc1 ZINC000013505101 555465448 /nfs/dbraw/zinc/46/54/48/555465448.db2.gz NERGQOQDMHRNSW-JOCHJYFZSA-N 0 0 463.473 3.273 40 5 JGBBRN COc1c(C)cccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@H]3CCCO3)c2)CC1 ZINC000013633011 555542828 /nfs/dbraw/zinc/54/28/28/555542828.db2.gz LFSCHUFJYKYANH-LJQANCHMSA-N 0 0 454.527 3.465 40 5 JGBBRN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc([N+](=O)[O-])c3)C2)cc1Cl ZINC000009974697 555580263 /nfs/dbraw/zinc/58/02/63/555580263.db2.gz AZQTYLBWNGAYNA-ZDUSSCGKSA-N 0 0 453.904 3.296 40 5 JGBBRN Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000010000482 555589811 /nfs/dbraw/zinc/58/98/11/555589811.db2.gz COCGGQZIDMALDW-QHCPKHFHSA-N 0 0 468.487 3.349 40 5 JGBBRN COc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nn3c(C)nnc3s2)cc1[N+](=O)[O-] ZINC000014269207 555757990 /nfs/dbraw/zinc/75/79/90/555757990.db2.gz PBCLEBDMEVIJOT-UHFFFAOYSA-N 0 0 469.508 3.205 40 5 JGBBRN O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014275260 555780114 /nfs/dbraw/zinc/78/01/14/555780114.db2.gz IZRXUZJIARSOBM-UHFFFAOYSA-N 0 0 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570136477 /nfs/dbraw/zinc/13/64/77/570136477.db2.gz BJWLBDJXXSNHMY-UHFFFAOYSA-N 0 0 499.509 3.084 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2)n1C ZINC000409128136 570138946 /nfs/dbraw/zinc/13/89/46/570138946.db2.gz DSKDMSUULRMNAX-CQSZACIVSA-N 0 0 454.512 3.254 40 5 JGBBRN Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C)cc1 ZINC000409139989 570144162 /nfs/dbraw/zinc/14/41/62/570144162.db2.gz PLSUCWAAOBOLFU-AWEZNQCLSA-N 0 0 454.512 3.254 40 5 JGBBRN COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1[N+](=O)[O-] ZINC000409146627 570147273 /nfs/dbraw/zinc/14/72/73/570147273.db2.gz RSXIPEQATAJSHE-DEDYPNTBSA-N 0 0 498.517 3.115 40 5 JGBBRN Cn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000409147830 570147896 /nfs/dbraw/zinc/14/78/96/570147896.db2.gz NSYAVTWSVAWRGP-UHFFFAOYSA-N 0 0 460.903 3.038 40 5 JGBBRN CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000409153665 570149841 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ZINC000044901445 523993110 /nfs/dbraw/zinc/99/31/10/523993110.db2.gz WWQLWOSPTZFGGA-UHFFFAOYSA-N 0 0 499.545 3.466 40 5 JGBBRN COc1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1-c1ccc(CO)o1 ZINC000020142707 524635341 /nfs/dbraw/zinc/63/53/41/524635341.db2.gz UESHTVDZQCPPPJ-UHFFFAOYSA-N 0 0 453.451 3.445 40 5 JGBBRN COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CSCc1ccc([N+](=O)[O-])cc1 ZINC000044904953 525051409 /nfs/dbraw/zinc/05/14/09/525051409.db2.gz AIHXZITYLIYSLO-UHFFFAOYSA-N 0 0 453.542 3.162 40 5 JGBBRN COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000013503985 525211773 /nfs/dbraw/zinc/21/17/73/525211773.db2.gz CWMIUOZJOWRBLC-NRFANRHFSA-N 0 0 451.531 3.257 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 ZINC000013683111 525466138 /nfs/dbraw/zinc/46/61/38/525466138.db2.gz NMQMJTAEMDFLGV-UHFFFAOYSA-N 0 0 461.540 3.217 40 5 JGBBRN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1ccnc1 ZINC000020491915 526705083 /nfs/dbraw/zinc/70/50/83/526705083.db2.gz LKCAQTBBZSKORH-UHFFFAOYSA-N 0 0 491.529 3.292 40 5 JGBBRN O=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1cccc([N+](=O)[O-])c1 ZINC000016399783 527457840 /nfs/dbraw/zinc/45/78/40/527457840.db2.gz FTGIBPGMRQASGS-UHFFFAOYSA-N 0 0 483.428 3.359 40 5 JGBBRN COc1cc(C)cc2c(=O)oc3c(cc(OC)c4c(O)ccc([C@@H]5O[C@@H](C)[C@@H](O)[C@](C)(O)[C@H]5O)c34)c12 ZINC000005497002 554491638 /nfs/dbraw/zinc/49/16/38/554491638.db2.gz BJPYMDSMDBCKEP-YGQLGJRFSA-N 0 0 496.512 3.063 40 5 in-vitro JGBBRN Cc1ccc(C(=O)NC(=S)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1[N+](=O)[O-] ZINC000009064497 554882183 /nfs/dbraw/zinc/88/21/83/554882183.db2.gz YBLMHXNYQAEQEC-UHFFFAOYSA-N 0 0 463.903 3.302 40 5 JGBBRN Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)cc3)nn12 ZINC000009142273 554935205 /nfs/dbraw/zinc/93/52/05/554935205.db2.gz XDHFLEVTKZFJTL-UHFFFAOYSA-N 0 0 467.536 3.182 40 5 JGBBRN COc1ccccc1[C@@H](c1nnnn1C(C)(C)C)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000013504003 555462400 /nfs/dbraw/zinc/46/24/00/555462400.db2.gz XBQZWFKFFKCTDB-NRFANRHFSA-N 0 0 451.531 3.257 40 5 JGBBRN COc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000019856054 555513722 /nfs/dbraw/zinc/51/37/22/555513722.db2.gz UVKYJCIKKUJCEB-UHFFFAOYSA-N 0 0 479.555 3.038 40 5 JGBBRN COc1ccc(N(CC(=O)N2CCC[C@@H](C)C2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000010541425 555724547 /nfs/dbraw/zinc/72/45/47/555724547.db2.gz BEMJEEIVKJDCAX-MRXNPFEDSA-N 0 0 461.540 3.366 40 5 JGBBRN COC(=O)c1sc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)nc1C ZINC000014269563 555759501 /nfs/dbraw/zinc/75/95/01/555759501.db2.gz JDGIJDZFUVPDOA-UHFFFAOYSA-N 0 0 463.541 3.263 40 5 JGBBRN O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000014271336 555765786 /nfs/dbraw/zinc/76/57/86/555765786.db2.gz AVGVIDHHCQPZJC-UHFFFAOYSA-N 0 0 469.567 3.154 40 5 JGBBRN CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccc([N+](=O)[O-])c1 ZINC000014409843 555809780 /nfs/dbraw/zinc/80/97/80/555809780.db2.gz PNIOVENSTICEEV-UHFFFAOYSA-N 0 0 452.540 3.314 40 5 JGBBRN COc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000022278907 555916774 /nfs/dbraw/zinc/91/67/74/555916774.db2.gz CLTJCUBCPOUPJW-UHFFFAOYSA-N 0 0 499.545 3.166 40 5 JGBBRN O=C(COc1ccccc1[N+](=O)[O-])N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000022535994 555933275 /nfs/dbraw/zinc/93/32/75/555933275.db2.gz DWQPFUZPORDDDN-UHFFFAOYSA-N 0 0 454.361 3.249 40 5 JGBBRN O=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022576305 555938639 /nfs/dbraw/zinc/93/86/39/555938639.db2.gz TWLHTCQIVZBKTM-UHFFFAOYSA-N 0 0 465.875 3.120 40 5 JGBBRN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12)c1ccccc1 ZINC000016039499 556121132 /nfs/dbraw/zinc/12/11/32/556121132.db2.gz CKFQPTMUNIKVGX-GPJHCHHRSA-N 0 0 466.453 3.356 40 5 JGBBRN COc1ccccc1C(=O)NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000016228377 556130368 /nfs/dbraw/zinc/13/03/68/556130368.db2.gz ZJXVWAGMZOLDND-UHFFFAOYSA-N 0 0 468.457 3.459 40 5 JGBBRN COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)CN1C ZINC000017045417 556210703 /nfs/dbraw/zinc/21/07/03/556210703.db2.gz NQCFJWSGJWKHTC-MOADCYBESA-N 0 0 458.474 3.374 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21 ZINC000028628590 556337951 /nfs/dbraw/zinc/33/79/51/556337951.db2.gz GAOSWLVYMPDPRZ-NFJKTXFASA-N 0 0 471.425 3.388 40 5 JGBBRN CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019818485 556386113 /nfs/dbraw/zinc/38/61/13/556386113.db2.gz HVYDRMDWDHCNMY-PMACEKPBSA-N 0 0 452.467 3.096 40 5 JGBBRN CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000019818479 556386120 /nfs/dbraw/zinc/38/61/20/556386120.db2.gz HVYDRMDWDHCNMY-WOJBJXKFSA-N 0 0 452.467 3.096 40 5 JGBBRN C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C ZINC000033489340 569626950 /nfs/dbraw/zinc/62/69/50/569626950.db2.gz AYTJTYHTQCNREM-GFCCVEGCSA-N 0 0 458.475 3.084 40 5 JGBBRN O=C(COc1ccccc1[N+](=O)[O-])N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000034762498 569657950 /nfs/dbraw/zinc/65/79/50/569657950.db2.gz CCJAQJYALCWBII-UHFFFAOYSA-N 0 0 469.498 3.221 40 5 JGBBRN CCOC(=O)c1sc(NC(=O)CSc2ccc([N+](=O)[O-])cn2)c(C(=O)OCC)c1C ZINC000035376269 569684894 /nfs/dbraw/zinc/68/48/94/569684894.db2.gz JETRBOLPPOVTGQ-UHFFFAOYSA-N 0 0 453.498 3.444 40 5 JGBBRN CC1=C[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N2c2ccccc21 ZINC000101483344 569799287 /nfs/dbraw/zinc/79/92/87/569799287.db2.gz CLGKSYUBPOAEEQ-KGZUAYNTSA-N 0 0 487.512 3.232 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC ZINC000039484428 569809998 /nfs/dbraw/zinc/80/99/98/569809998.db2.gz VOSQXBLVHBJGHW-UHFFFAOYSA-N 0 0 463.512 3.429 40 5 JGBBRN COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000102742088 569819386 /nfs/dbraw/zinc/81/93/86/569819386.db2.gz AAXSHIZYBXAEFI-BHIFYINESA-N 0 0 461.430 3.360 40 5 JGBBRN CCOC(=O)c1c(C)n[nH]c1-n1ccc2nc3ccn(Cc4ccccc4F)c(=O)c3cc2c1=O ZINC000040399120 569826202 /nfs/dbraw/zinc/82/62/02/569826202.db2.gz IZSNFYNQOCCXLH-UHFFFAOYSA-N 0 0 473.464 3.096 40 5 JGBBRN O=c1c2cc3c(ccn(-c4nc(C5CCCCC5)n[nH]4)c3=O)nc2ccn1Cc1ccncc1 ZINC000040399032 569826226 /nfs/dbraw/zinc/82/62/26/569826226.db2.gz KPQLXJFDAKXDOV-UHFFFAOYSA-N 0 0 453.506 3.310 40 5 JGBBRN CC1=C[C@@H]2[C@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N2c2ccccc21 ZINC000103461761 569835194 /nfs/dbraw/zinc/83/51/94/569835194.db2.gz DRNYDDWCKMAVEX-UZZNCIHVSA-N 0 0 487.512 3.232 40 5 JGBBRN O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1)c1ccccc1[N+](=O)[O-] ZINC000107567646 569856543 /nfs/dbraw/zinc/85/65/43/569856543.db2.gz AOGOKFJPSFCTHN-UHFFFAOYSA-N 0 0 498.565 3.330 40 5 JGBBRN CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000107567686 569856551 /nfs/dbraw/zinc/85/65/51/569856551.db2.gz JRSOGRVPDNWVHN-UHFFFAOYSA-N 0 0 475.958 3.434 40 5 JGBBRN O=c1[nH]nc(-c2ccc(Br)cc2)c2c1Nc1nnnn1[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000111999828 569861149 /nfs/dbraw/zinc/86/11/49/569861149.db2.gz HZYHVYUMJGVSII-MRXNPFEDSA-N 0 0 467.243 3.201 40 5 JGBBRN CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)cc1 ZINC000138571436 569865936 /nfs/dbraw/zinc/86/59/36/569865936.db2.gz CZTTWVGFVDWAJD-KRWDZBQOSA-N 0 0 483.477 3.087 40 5 JGBBRN O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C1=O)N1CCOCC1 ZINC000214307352 569876578 /nfs/dbraw/zinc/87/65/78/569876578.db2.gz OLKUYCLTRUPFPN-DEDYPNTBSA-N 0 0 483.502 3.069 40 5 JGBBRN Cc1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)o2)cc([N+](=O)[O-])c1C ZINC000214684775 569876896 /nfs/dbraw/zinc/87/68/96/569876896.db2.gz MYBNPNDBJVCSCC-YBFXNURJSA-N 0 0 471.491 3.367 40 5 JGBBRN COC(=O)c1cn(C(=O)CCCN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)c2ccccc12 ZINC000222638068 569887515 /nfs/dbraw/zinc/88/75/15/569887515.db2.gz VNHAOBQTFDOSCX-UHFFFAOYSA-N 0 0 489.506 3.231 40 5 JGBBRN C[C@H](NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000222662190 569887927 /nfs/dbraw/zinc/88/79/27/569887927.db2.gz DGXAHOCWTDMZIO-KRWDZBQOSA-N 0 0 497.529 3.439 40 5 JGBBRN CC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222870731 569893214 /nfs/dbraw/zinc/89/32/14/569893214.db2.gz SGFJEXOINOXXRZ-KBXCAEBGSA-N 0 0 495.554 3.043 40 5 JGBBRN CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000222891915 569893714 /nfs/dbraw/zinc/89/37/14/569893714.db2.gz XHVIVGQVRPABFV-FQEVSTJZSA-N 0 0 473.526 3.323 40 5 JGBBRN CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000222891976 569893734 /nfs/dbraw/zinc/89/37/34/569893734.db2.gz XHVIVGQVRPABFV-HXUWFJFHSA-N 0 0 473.526 3.323 40 5 JGBBRN CCCSc1nnc(NC(=O)[C@@H](CC)N(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)s1 ZINC000223121371 569900070 /nfs/dbraw/zinc/90/00/70/569900070.db2.gz VEVAVKHZXZTEOG-GFCCVEGCSA-N 0 0 489.601 3.140 40 5 JGBBRN CC[C@@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223123395 569900175 /nfs/dbraw/zinc/90/01/75/569900175.db2.gz NGMFREHKDHLYJX-LIRRHRJNSA-N 0 0 465.528 3.034 40 5 JGBBRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000223131920 569900514 /nfs/dbraw/zinc/90/05/14/569900514.db2.gz ABEHUAXODYRKRY-HZPDHXFCSA-N 0 0 461.490 3.453 40 5 JGBBRN O=[N+]([O-])c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 ZINC000223154253 569901322 /nfs/dbraw/zinc/90/13/22/569901322.db2.gz HJWFJJDCOYMEEE-DHIUTWEWSA-N 0 0 478.578 3.085 40 5 JGBBRN O=[N+]([O-])c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1 ZINC000223197318 569903060 /nfs/dbraw/zinc/90/30/60/569903060.db2.gz OWAZLKHOGFXFCY-BJKOFHAPSA-N 0 0 492.605 3.475 40 5 JGBBRN CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1cccc([N+](=O)[O-])c1 ZINC000223250838 569904899 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/nfs/dbraw/zinc/93/52/03/569935203.db2.gz RHSZGPLUXCNAGV-SFHVURJKSA-N 0 0 457.527 3.480 40 5 JGBBRN COc1cc(OCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NCC(C)C)ccc1[N+](=O)[O-] ZINC000224169724 569935221 /nfs/dbraw/zinc/93/52/21/569935221.db2.gz RHSZGPLUXCNAGV-GOSISDBHSA-N 0 0 457.527 3.480 40 5 JGBBRN CC[C@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224178155 569935426 /nfs/dbraw/zinc/93/54/26/569935426.db2.gz KYJWPNPNILSVSZ-GOSISDBHSA-N 0 0 499.973 3.305 40 5 JGBBRN CCSc1nnc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)s1 ZINC000224475884 569945608 /nfs/dbraw/zinc/94/56/08/569945608.db2.gz HSSCLDIEHCRIDX-UHFFFAOYSA-N 0 0 479.565 3.392 40 5 JGBBRN CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000224821291 569959138 /nfs/dbraw/zinc/95/91/38/569959138.db2.gz YOCQOYYCPGSURR-UHFFFAOYSA-N 0 0 469.519 3.370 40 5 JGBBRN CCc1ccc(OCCNC(=O)CCCN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 ZINC000224854788 569960414 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465.384 3.457 40 5 JGBBRN CC(C)OC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000408665690 570004043 /nfs/dbraw/zinc/00/40/43/570004043.db2.gz VUHRBKMNRBQHBP-UHFFFAOYSA-N 0 0 457.439 3.061 40 5 JGBBRN CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 ZINC000408665893 570004220 /nfs/dbraw/zinc/00/42/20/570004220.db2.gz RSYHOMGMQDCUKG-AWEZNQCLSA-N 0 0 490.310 3.455 40 5 JGBBRN O=C(COC(=O)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc(C(F)(F)F)c1 ZINC000408665928 570004318 /nfs/dbraw/zinc/00/43/18/570004318.db2.gz RUWQVHGFZOPJIS-LBPRGKRZSA-N 0 0 451.357 3.148 40 5 JGBBRN CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 ZINC000408666146 570004509 /nfs/dbraw/zinc/00/45/09/570004509.db2.gz GGGLHQJRWSNAHP-AWEZNQCLSA-N 0 0 490.310 3.455 40 5 JGBBRN O=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 ZINC000408667004 570004958 /nfs/dbraw/zinc/00/49/58/570004958.db2.gz PUGQGIRGJWEJMY-LPTQZCDUSA-N 0 0 477.473 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ZINC000408732709 570029563 /nfs/dbraw/zinc/02/95/63/570029563.db2.gz XRSGEYSCZWHREJ-FQEVSTJZSA-N 0 0 472.523 3.124 40 5 JGBBRN O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)[C@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1 ZINC000408737713 570030891 /nfs/dbraw/zinc/03/08/91/570030891.db2.gz OCHMFTOIAIMQPW-CRAIPNDOSA-N 0 0 454.464 3.291 40 5 JGBBRN COc1cc(/C=C/C(N)=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000226337318 570037604 /nfs/dbraw/zinc/03/76/04/570037604.db2.gz IISYQYOYHPVZRY-QPJJXVBHSA-N 0 0 454.220 3.286 40 5 JGBBRN O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1cccc([N+](=O)[O-])c1 ZINC000409028107 570105201 /nfs/dbraw/zinc/10/52/01/570105201.db2.gz HJDRLCXVVCIZIA-UHFFFAOYSA-N 0 0 456.436 3.337 40 5 JGBBRN CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2CC)cc1 ZINC000409128333 570139112 /nfs/dbraw/zinc/13/91/12/570139112.db2.gz ICNPIYZFRISNGW-UHFFFAOYSA-N 0 0 484.538 3.266 40 5 JGBBRN CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(F)cc1 ZINC000409132603 570140919 /nfs/dbraw/zinc/14/09/19/570140919.db2.gz KXQQRXGKMKBLID-UHFFFAOYSA-N 0 0 458.475 3.006 40 5 JGBBRN CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000409137695 570142991 /nfs/dbraw/zinc/14/29/91/570142991.db2.gz YGVLSBNNFPTEEK-AWEZNQCLSA-N 0 0 484.538 3.437 40 5 JGBBRN CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2CC)cc1 ZINC000409143058 570145471 /nfs/dbraw/zinc/14/54/71/570145471.db2.gz MRXMGHSNPMCQHY-UHFFFAOYSA-N 0 0 468.539 3.429 40 5 JGBBRN Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2C)c(C)c1 ZINC000409143188 570145480 /nfs/dbraw/zinc/14/54/80/570145480.db2.gz ZMWQSSHIXSNJLN-UHFFFAOYSA-N 0 0 454.512 3.001 40 5 JGBBRN CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)N[C@@H](C)c1ccccc1 ZINC000409147183 570147564 /nfs/dbraw/zinc/14/75/64/570147564.db2.gz VFDRXZNWWZSJHW-HNNXBMFYSA-N 0 0 468.539 3.106 40 5 JGBBRN CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000409148926 570148410 /nfs/dbraw/zinc/14/84/10/570148410.db2.gz UOBQBPOZXRLWGO-UHFFFAOYSA-N 0 0 454.512 3.175 40 5 JGBBRN O=C(CN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O)Nc1ccc(N2CCOCC2)cc1 ZINC000409149483 570148659 /nfs/dbraw/zinc/14/86/59/570148659.db2.gz HMLPZUDAYXQOLR-CPNJWEJPSA-N 0 0 468.491 3.106 40 5 JGBBRN COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)C2=O)cc1 ZINC000409150755 570149046 /nfs/dbraw/zinc/14/90/46/570149046.db2.gz DPSZFBQJPAMKLZ-MOSHPQCFSA-N 0 0 498.517 3.115 40 5 JGBBRN CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C)cc1 ZINC000409158202 570151185 /nfs/dbraw/zinc/15/11/85/570151185.db2.gz SFWLNERRLRYWTO-OAHLLOKOSA-N 0 0 498.565 3.100 40 5 JGBBRN CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000409165639 570153272 /nfs/dbraw/zinc/15/32/72/570153272.db2.gz AOKFQCUZCMYASK-UHFFFAOYSA-N 0 0 468.539 3.104 40 5 JGBBRN CC(=O)Oc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2)cc1 ZINC000409174288 570156183 /nfs/dbraw/zinc/15/61/83/570156183.db2.gz QWHKKUZAAXIMDU-UHFFFAOYSA-N 0 0 488.408 3.360 40 5 JGBBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409177316 570157486 /nfs/dbraw/zinc/15/74/86/570157486.db2.gz DJRCZNSOOLTPBJ-FNUHDPNESA-N 0 0 493.541 3.024 40 5 JGBBRN CC[C@@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000260772647 570157707 /nfs/dbraw/zinc/15/77/07/570157707.db2.gz ZQXFVODGTWYNCH-BEFAXECRSA-N 0 0 479.555 3.342 40 5 JGBBRN O=C(COC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000409179183 570158198 /nfs/dbraw/zinc/15/81/98/570158198.db2.gz QGHWITWSSMBDSS-UHFFFAOYSA-N 0 0 470.415 3.376 40 5 JGBBRN O=C(COC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000409179176 570158275 /nfs/dbraw/zinc/15/82/75/570158275.db2.gz QFPYNQHRAHQAIH-UHFFFAOYSA-N 0 0 470.415 3.376 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)Nc1nnc(SCC(C)C)s1)S(C)(=O)=O ZINC000260805362 570158784 /nfs/dbraw/zinc/15/87/84/570158784.db2.gz BPNXFGZGPPJJBP-GFCCVEGCSA-N 0 0 473.602 3.296 40 5 JGBBRN COc1cc(/C=C2/NC(=O)N(C)C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409192468 570162410 /nfs/dbraw/zinc/16/24/10/570162410.db2.gz XRQORRVYSUDBPF-VIZOYTHASA-N 0 0 462.256 3.467 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCCOc1ccc2ccccc2c1)S(C)(=O)=O ZINC000260941165 570165676 /nfs/dbraw/zinc/16/56/76/570165676.db2.gz RFFAPOMRROTLKU-QGZVFWFLSA-N 0 0 471.535 3.406 40 5 JGBBRN O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O)Nc1cccc(F)c1 ZINC000409231165 570177770 /nfs/dbraw/zinc/17/77/70/570177770.db2.gz IAUGRMROHSWSTI-ODLFYWEKSA-N 0 0 486.481 3.246 40 5 JGBBRN COc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCCO)n2)c([N+](=O)[O-])c1 ZINC000329039776 570182777 /nfs/dbraw/zinc/18/27/77/570182777.db2.gz SAAZBLDFMMJKFD-UHFFFAOYSA-N 0 0 479.415 3.341 40 5 JGBBRN C[C@H](CO)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329064251 570183551 /nfs/dbraw/zinc/18/35/51/570183551.db2.gz XIIPHKVKTMCBSA-CYBMUJFWSA-N 0 0 463.416 3.199 40 5 JGBBRN COc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O ZINC000409245380 570183782 /nfs/dbraw/zinc/18/37/82/570183782.db2.gz RXBJVDYJAFXNAE-ATVHPVEESA-N 0 0 462.418 3.395 40 5 JGBBRN Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)c1 ZINC000408530278 570187598 /nfs/dbraw/zinc/18/75/98/570187598.db2.gz JYIYNJULXQRBMC-OCKHKDLRSA-N 0 0 495.517 3.077 40 5 JGBBRN Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)c(C)c1 ZINC000408534478 570189509 /nfs/dbraw/zinc/18/95/09/570189509.db2.gz SMJVLZZEXYLXMO-OCKHKDLRSA-N 0 0 495.517 3.077 40 5 JGBBRN O=C(c1ccccc1[N+](=O)[O-])N1CCC[C@H](c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)C1 ZINC000001334742 194093522 /nfs/dbraw/zinc/09/35/22/194093522.db2.gz RHJBHSCJJXGZTB-HNNXBMFYSA-N 0 0 493.911 3.144 40 5 JGBBRN CC(=O)Nc1cc(CCNC(=O)c2ccccc2)c([N+](=O)[O-])cc1CCNC(=O)c1ccccc1 ZINC000003845571 194364290 /nfs/dbraw/zinc/36/42/90/194364290.db2.gz MJWAPZBMEIOHKC-UHFFFAOYSA-N 0 0 474.517 3.498 40 5 JGBBRN COc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)n2C)cc1OC ZINC000009059434 194517074 /nfs/dbraw/zinc/51/70/74/194517074.db2.gz OVMGTHDIGRQWMI-UHFFFAOYSA-N 0 0 459.484 3.147 40 5 JGBBRN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000009331238 194695324 /nfs/dbraw/zinc/69/53/24/194695324.db2.gz SNEZOXROAPVRQK-FVJVTNMWSA-N 0 0 480.908 3.296 40 5 JGBBRN Cc1ccc(OCCNC(=O)CCCN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1C ZINC000224854988 195468249 /nfs/dbraw/zinc/46/82/49/195468249.db2.gz MODGMPKHRNTWMC-UHFFFAOYSA-N 0 0 463.556 3.261 40 5 JGBBRN CCOc1ccc(C(=O)NC(=S)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1[N+](=O)[O-] ZINC000016692989 520902704 /nfs/dbraw/zinc/90/27/04/520902704.db2.gz DCFDJUNDLXEXJC-UHFFFAOYSA-N 0 0 493.929 3.392 40 5 JGBBRN COC(=O)c1ccc(OC(=O)CSc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000016768134 522139732 /nfs/dbraw/zinc/13/97/32/522139732.db2.gz DHKOZXUVXSBXDI-UHFFFAOYSA-N 0 0 479.410 3.373 40 5 JGBBRN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)C2)cc1 ZINC000013683022 525030362 /nfs/dbraw/zinc/03/03/62/525030362.db2.gz UYLJFMLEIDDKAB-CYBMUJFWSA-N 0 0 453.904 3.296 40 5 JGBBRN COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 ZINC000019868229 525466169 /nfs/dbraw/zinc/46/61/69/525466169.db2.gz HBJCRKJKRKSFCG-UHFFFAOYSA-N 0 0 467.931 3.437 40 5 JGBBRN O=C(COc1ccc(Br)cc1)NC(=S)NCCCNc1ccc([N+](=O)[O-])cc1 ZINC000016428626 526946291 /nfs/dbraw/zinc/94/62/91/526946291.db2.gz GWZMTIJAXOOFCG-UHFFFAOYSA-N 0 0 467.345 3.229 40 5 JGBBRN O=C(COc1ccc(Br)cc1)NC(=S)NCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000016428764 526946989 /nfs/dbraw/zinc/94/69/89/526946989.db2.gz JYRGLMPWTGGPOF-UHFFFAOYSA-N 0 0 487.763 3.492 40 5 JGBBRN O=C(CSC(=S)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000013572109 527010080 /nfs/dbraw/zinc/01/00/80/527010080.db2.gz PBHDENQBQJEJNP-QWHCGFSZSA-N 0 0 478.983 3.486 40 5 JGBBRN NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NSc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000016428674 527318336 /nfs/dbraw/zinc/31/83/36/527318336.db2.gz SXALNMWVTQGSBZ-UHFFFAOYSA-N 0 0 480.549 3.162 40 5 JGBBRN O=C(Nc1ccccc1[N+](=O)[O-])[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21 ZINC000040399300 527436832 /nfs/dbraw/zinc/43/68/32/527436832.db2.gz AYEURJKZIIKEIY-LBPRGKRZSA-N 0 0 454.830 3.140 40 5 JGBBRN O=C(Nc1ccccc1I)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 ZINC000000827229 553788950 /nfs/dbraw/zinc/78/89/50/553788950.db2.gz UFIHHXFRTASDBN-NSHDSACASA-N 0 0 451.220 3.191 40 5 JGBBRN O=c1nc2c3ccc4c(=O)n5c(=O)c6ccccc6nc5c5ccc(c(=O)n2c2ccccc12)c3c45 ZINC000005220992 554487471 /nfs/dbraw/zinc/48/74/71/554487471.db2.gz WDWQIWOUUZFERR-UHFFFAOYSA-N 0 0 468.428 3.064 40 5 biogenic JGBBRN CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2C)CC1 ZINC000008831679 554723321 /nfs/dbraw/zinc/72/33/21/554723321.db2.gz NCRNIOOHWACPCP-UHFFFAOYSA-N 0 0 455.540 3.089 40 5 JGBBRN COc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)NCCc1ccccc1 ZINC000013581881 555519773 /nfs/dbraw/zinc/51/97/73/555519773.db2.gz JSJPNQFSLHCGCK-UHFFFAOYSA-N 0 0 455.492 3.377 40 5 JGBBRN O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-[n+]2ccn(Cc3ccccc3)c2)c1 ZINC000013685526 555578890 /nfs/dbraw/zinc/57/88/90/555578890.db2.gz IZUSIEZLVZIPFK-UHFFFAOYSA-N 0 0 487.521 3.465 40 5 JGBBRN COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1OC ZINC000020005691 555579895 /nfs/dbraw/zinc/57/98/95/555579895.db2.gz IXUKOTCXXPHWJV-FQEVSTJZSA-N 0 0 499.545 3.449 40 5 JGBBRN Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000010000483 555589804 /nfs/dbraw/zinc/58/98/04/555589804.db2.gz COCGGQZIDMALDW-HSZRJFAPSA-N 0 0 468.487 3.349 40 5 JGBBRN CCOC(=O)c1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c(Cl)c1 ZINC000020111393 555648279 /nfs/dbraw/zinc/64/82/79/555648279.db2.gz OLCVTFSVVYWLGS-UHFFFAOYSA-N 0 0 469.903 3.138 40 5 JGBBRN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCSc1ccccn1 ZINC000020239095 555733070 /nfs/dbraw/zinc/73/30/70/555733070.db2.gz BTFYPIFMASYCFZ-UHFFFAOYSA-N 0 0 472.548 3.094 40 5 JGBBRN COc1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1[N+](=O)[O-] ZINC000014271004 555764677 /nfs/dbraw/zinc/76/46/77/555764677.db2.gz NBTZFYLGHOMDSX-UHFFFAOYSA-N 0 0 457.249 3.335 40 5 JGBBRN COc1cc(CN(C(=O)COc2ccccc2[N+](=O)[O-])C2CCCCC2)ccc1OCC(N)=O ZINC000022707541 555943921 /nfs/dbraw/zinc/94/39/21/555943921.db2.gz ZSPWRGMVPGDGOP-UHFFFAOYSA-N 0 0 471.510 3.208 40 5 JGBBRN Cc1nc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1Br ZINC000022716829 555948041 /nfs/dbraw/zinc/94/80/41/555948041.db2.gz IKDKTMZSUVRCOP-UHFFFAOYSA-N 0 0 480.344 3.024 40 5 JGBBRN CC(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2Cl)CC1 ZINC000022745867 555950873 /nfs/dbraw/zinc/95/08/73/555950873.db2.gz WRDRLNTTYFWKCE-UHFFFAOYSA-N 0 0 487.944 3.006 40 5 JGBBRN NC(=O)c1c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2Br)sc2c1CCC2 ZINC000016385701 556136946 /nfs/dbraw/zinc/13/69/46/556136946.db2.gz ONXWDKXNBBLNEN-UHFFFAOYSA-N 0 0 469.342 3.133 40 5 JGBBRN O=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1[N+](=O)[O-] ZINC000016449264 556139430 /nfs/dbraw/zinc/13/94/30/556139430.db2.gz ZPELZEKRPCXQDF-UHFFFAOYSA-N 0 0 483.428 3.359 40 5 JGBBRN COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(SCCO)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000032124668 556427449 /nfs/dbraw/zinc/42/74/49/556427449.db2.gz RXUGMUMEXVYITF-WQRHYEAKSA-N 0 0 489.531 3.363 40 5 JGBBRN O=C(CN1C(=O)S/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)C1=O)Nc1ccccc1 ZINC000032124862 556428090 /nfs/dbraw/zinc/42/80/90/556428090.db2.gz CROIUZSTIGKGDK-BOPFTXTBSA-N 0 0 459.505 3.354 40 5 JGBBRN CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1[N+](=O)[O-] ZINC000032125152 556428854 /nfs/dbraw/zinc/42/88/54/556428854.db2.gz KPNPDHUEIZRTAQ-UHFFFAOYSA-N 0 0 499.593 3.425 40 5 JGBBRN CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)cc1[N+](=O)[O-] ZINC000032125239 556429089 /nfs/dbraw/zinc/42/90/89/556429089.db2.gz ACTCVLKLMOYGLY-UHFFFAOYSA-N 0 0 485.566 3.179 40 5 JGBBRN Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2F)n1C ZINC000033579795 569628233 /nfs/dbraw/zinc/62/82/33/569628233.db2.gz VQGCJEHPXHSVDV-ZDUSSCGKSA-N 0 0 472.502 3.393 40 5 JGBBRN O=C(COc1ccc2ccccc2c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000033595825 569628439 /nfs/dbraw/zinc/62/84/39/569628439.db2.gz UGRCSIUZOWMUBT-UHFFFAOYSA-N 0 0 476.533 3.312 40 5 JGBBRN COc1ccccc1C(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000034782032 569659185 /nfs/dbraw/zinc/65/91/85/569659185.db2.gz AVBJVNXIYCCCBS-UHFFFAOYSA-N 0 0 483.594 3.431 40 5 JGBBRN COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1[N+](=O)[O-] ZINC000035303043 569679854 /nfs/dbraw/zinc/67/98/54/569679854.db2.gz HRBGDNMCKSCLAG-UHFFFAOYSA-N 0 0 479.902 3.002 40 5 JGBBRN Cc1ccc(C(=O)C2=C3C(O)N(c4ccc(Cl)c([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3CCCN23)cc1 ZINC000036329055 569763418 /nfs/dbraw/zinc/76/34/18/569763418.db2.gz XMUPEQLYMANZPM-VBSBHUPXSA-N 0 0 453.882 3.392 40 5 JGBBRN O=C(OCCN1CCN(S(=O)(=O)c2ccccc2)CC1)c1cc2c(ccc3ccccc32)oc1=O ZINC000036627566 569778946 /nfs/dbraw/zinc/77/89/46/569778946.db2.gz MEAKPCPKZDGJKO-UHFFFAOYSA-N 0 0 492.553 3.110 40 5 JGBBRN C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@@H]([C@@H](C)O)[C@H](O)[C@H]3O)c12 ZINC000101732511 569803466 /nfs/dbraw/zinc/80/34/66/569803466.db2.gz XCWHINLKQMCRON-UCDARZNSSA-N 0 0 494.496 3.008 40 5 biogenic,in-vitro JGBBRN COCCCN1C(=O)[C@H]2[C@H]3C=C(C)c4ccccc4N3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O ZINC000103459528 569835168 /nfs/dbraw/zinc/83/51/68/569835168.db2.gz PRDJUGWKWSACQP-KAOXLYBCSA-N 0 0 475.501 3.090 40 5 JGBBRN O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12)c1ccc(F)cc1 ZINC000103562066 569836179 /nfs/dbraw/zinc/83/61/79/569836179.db2.gz TVQXIVJSTFMHRN-CWBXHPNXSA-N 0 0 484.443 3.495 40 5 JGBBRN Cn1c(=O)c2c(n(C)c1=O)N=C1c3ccccc3C(=O)[C@H]1[C@H]2c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000105512827 569853055 /nfs/dbraw/zinc/85/30/55/569853055.db2.gz HXELXXMDQDOSIH-UXHICEINSA-N 0 0 482.452 3.331 40 5 JGBBRN CCOc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000106742505 569855462 /nfs/dbraw/zinc/85/54/62/569855462.db2.gz XRYOYRTXZIKLBP-SXGWCWSVSA-N 0 0 459.436 3.390 40 5 JGBBRN O=C(CN1C(=O)S/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)C1=O)N1CCCCC1 ZINC000106756956 569855540 /nfs/dbraw/zinc/85/55/40/569855540.db2.gz BIQUNSAUOWURJA-ZROIWOOFSA-N 0 0 454.302 3.406 40 5 JGBBRN COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccccc3OC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)o1 ZINC000107787004 569857408 /nfs/dbraw/zinc/85/74/08/569857408.db2.gz GALHTIDRVWYRPI-LDADJPATSA-N 0 0 491.412 3.287 40 5 JGBBRN O=C(COc1ccccc1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 ZINC000108255824 569859280 /nfs/dbraw/zinc/85/92/80/569859280.db2.gz FGIYDUVMFJSUSN-UHFFFAOYSA-N 0 0 483.594 3.187 40 5 JGBBRN COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)CC1=O ZINC000138522573 569865858 /nfs/dbraw/zinc/86/58/58/569865858.db2.gz FZHSROJGNNYTJE-ZDUSSCGKSA-N 0 0 461.858 3.100 40 5 JGBBRN O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc(Cl)cc1 ZINC000138636275 569866144 /nfs/dbraw/zinc/86/61/44/569866144.db2.gz ZCDSNNSLFCTYMD-OALUTQOASA-N 0 0 467.865 3.440 40 5 JGBBRN O=C(COC(=O)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Cl)c(Cl)c1 ZINC000138671224 569866172 /nfs/dbraw/zinc/86/61/72/569866172.db2.gz KEJYJFOCTFWTHG-NSHDSACASA-N 0 0 452.250 3.436 40 5 JGBBRN Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3)CC2=O)cc1[N+](=O)[O-] ZINC000138781524 569866419 /nfs/dbraw/zinc/86/64/19/569866419.db2.gz VBMKTKTZXLUJSF-CYBMUJFWSA-N 0 0 476.283 3.201 40 5 JGBBRN O=C(COC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)Nc1cc(Cl)ccc1Cl ZINC000138804277 569866448 /nfs/dbraw/zinc/86/64/48/569866448.db2.gz WNWBDJHBCJVFQK-NSHDSACASA-N 0 0 452.250 3.436 40 5 JGBBRN O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1[N+](=O)[O-])N1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000139125801 569867296 /nfs/dbraw/zinc/86/72/96/569867296.db2.gz QYXFFDLDSQRTHL-QZTJIDSGSA-N 0 0 450.407 3.012 40 5 JGBBRN O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C1=O)N1CCOCC1 ZINC000214306962 569876543 /nfs/dbraw/zinc/87/65/43/569876543.db2.gz MXGIVOIAOWIDMH-DEDYPNTBSA-N 0 0 483.502 3.069 40 5 JGBBRN O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1=O)N1CCOCC1 ZINC000214657720 569876848 /nfs/dbraw/zinc/87/68/48/569876848.db2.gz GEIOGGLONBOBMO-LICLKQGHSA-N 0 0 477.882 3.403 40 5 JGBBRN CC[C@@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222870671 569893185 /nfs/dbraw/zinc/89/31/85/569893185.db2.gz SGFJEXOINOXXRZ-KSSFIOAISA-N 0 0 495.554 3.043 40 5 JGBBRN CC[C@H](C(=O)N[C@@H](C)c1ccccc1OC)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222949664 569895218 /nfs/dbraw/zinc/89/52/18/569895218.db2.gz KMRFSBGSUBGIHO-WMLDXEAASA-N 0 0 465.528 3.034 40 5 JGBBRN O=[N+]([O-])c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 ZINC000223154311 569901291 /nfs/dbraw/zinc/90/12/91/569901291.db2.gz HJWFJJDCOYMEEE-PKTZIBPZSA-N 0 0 478.578 3.085 40 5 JGBBRN O=[N+]([O-])c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c1 ZINC000223154367 569901326 /nfs/dbraw/zinc/90/13/26/569901326.db2.gz HJWFJJDCOYMEEE-XZOQPEGZSA-N 0 0 478.578 3.085 40 5 JGBBRN Cc1ccccc1OCCNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000223525649 569914536 /nfs/dbraw/zinc/91/45/36/569914536.db2.gz KMMMZBRCBDFHTI-UHFFFAOYSA-N 0 0 469.519 3.294 40 5 JGBBRN Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCCOc1ccc2ccccc2c1)S(C)(=O)=O ZINC000223631747 569918431 /nfs/dbraw/zinc/91/84/31/569918431.db2.gz RFFAPOMRROTLKU-KRWDZBQOSA-N 0 0 471.535 3.406 40 5 JGBBRN C[C@@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223652922 569918997 /nfs/dbraw/zinc/91/89/97/569918997.db2.gz ZCLBWRAOIIGLJJ-INIZCTEOSA-N 0 0 463.556 3.242 40 5 JGBBRN Cc1ccc(-c2nnc(NC(=O)CN(c3cccc([N+](=O)[O-])c3C)S(C)(=O)=O)s2)cc1 ZINC000224130509 569934078 /nfs/dbraw/zinc/93/40/78/569934078.db2.gz ZVQXRIOJYLJLNK-UHFFFAOYSA-N 0 0 461.525 3.135 40 5 JGBBRN CC[C@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224177899 569935456 /nfs/dbraw/zinc/93/54/56/569935456.db2.gz GFQDQHJPZVETFZ-LJQANCHMSA-N 0 0 469.947 3.296 40 5 JGBBRN COc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)ccc1[N+](=O)[O-] ZINC000224309158 569939969 /nfs/dbraw/zinc/93/99/69/569939969.db2.gz VPDYRFUSKIVNKY-MRXNPFEDSA-N 0 0 461.490 3.311 40 5 JGBBRN COc1cccc(CN(C(=O)COc2ccc([N+](=O)[O-])c(OC)c2)[C@@H](C)C(=O)NCC(C)C)c1 ZINC000224448689 569944834 /nfs/dbraw/zinc/94/48/34/569944834.db2.gz WANILRKFKXBKMB-KRWDZBQOSA-N 0 0 473.526 3.180 40 5 JGBBRN Cc1ccccc1OCCNC(=O)CCCN(c1cc([N+](=O)[O-])ccc1Cl)S(C)(=O)=O ZINC000224935993 569964041 /nfs/dbraw/zinc/96/40/41/569964041.db2.gz KXZUXPZESGKGLW-UHFFFAOYSA-N 0 0 469.947 3.298 40 5 JGBBRN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1 ZINC000224983824 569967278 /nfs/dbraw/zinc/96/72/78/569967278.db2.gz OJXRTJFGCCCEPO-UHFFFAOYSA-N 0 0 496.545 3.265 40 5 JGBBRN Cc1c(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000225035802 569970723 /nfs/dbraw/zinc/97/07/23/569970723.db2.gz CTRFCDJRWVRPBT-UHFFFAOYSA-N 0 0 481.943 3.480 40 5 JGBBRN CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000225240256 569984984 /nfs/dbraw/zinc/98/49/84/569984984.db2.gz HTPUUAPWMTXSJM-JKSUJKDBSA-N 0 0 461.490 3.453 40 5 JGBBRN O=C(Oc1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1)[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000408638172 569987703 /nfs/dbraw/zinc/98/77/03/569987703.db2.gz BPYNXLUFVQDOQM-HNNXBMFYSA-N 0 0 471.425 3.354 40 5 JGBBRN Cc1ccc(N2C[C@H](C(=O)Nc3ccc(I)cc3)CC2=O)cc1[N+](=O)[O-] ZINC000408639665 569988438 /nfs/dbraw/zinc/98/84/38/569988438.db2.gz GQZHPHJYSORHQO-GFCCVEGCSA-N 0 0 465.247 3.499 40 5 JGBBRN Cc1ccc(C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H]3CC=C(C)C[C@@H]3C2=O)cc1 ZINC000408640450 569988909 /nfs/dbraw/zinc/98/89/09/569988909.db2.gz AZYVEYGVCUMBHJ-RTWAWAEBSA-N 0 0 461.474 3.485 40 5 JGBBRN C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]21 ZINC000408642139 569989615 /nfs/dbraw/zinc/98/96/15/569989615.db2.gz DOOFUXPQVKVHGO-RFVSGWPVSA-N 0 0 465.437 3.171 40 5 JGBBRN COc1cccc(C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c1 ZINC000408645211 569991276 /nfs/dbraw/zinc/99/12/76/569991276.db2.gz HTJKRTCRFLFSKF-IWMITWMQSA-N 0 0 479.489 3.265 40 5 JGBBRN C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc([N+](=O)[O-])cc5)C4)c3)C(=O)[C@@H]2C1 ZINC000408653136 569995319 /nfs/dbraw/zinc/99/53/19/569995319.db2.gz DVPMQTDFURCZPN-ZPGKAZOCSA-N 0 0 491.500 3.479 40 5 JGBBRN CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 ZINC000225417942 569995926 /nfs/dbraw/zinc/99/59/26/569995926.db2.gz GESJPRXPNBPUJH-HXUWFJFHSA-N 0 0 473.526 3.324 40 5 JGBBRN C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc([N+](=O)[O-])cc5)C4)cc3)C(=O)[C@H]2C1 ZINC000408653968 569995954 /nfs/dbraw/zinc/99/59/54/569995954.db2.gz FTOIDLNILHRZRT-DJDZNOHASA-N 0 0 491.500 3.479 40 5 JGBBRN CC1=CC[C@@H]2C(=O)N(N(CC(=O)c3cccc([N+](=O)[O-])c3)C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2C1 ZINC000408653960 569995960 /nfs/dbraw/zinc/99/59/60/569995960.db2.gz QFIUSZOSTGEDSM-PMACEKPBSA-N 0 0 492.444 3.084 40 5 JGBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@@H]4C3=O)cc2)c1 ZINC000408654437 569996185 /nfs/dbraw/zinc/99/61/85/569996185.db2.gz BOUZGSQWPNSSME-ZMYBRWDISA-N 0 0 495.488 3.325 40 5 JGBBRN C[C@@H]1CC[C@@H]2C(=O)N(N(CC(=O)c3cccs3)C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2C1 ZINC000408655915 569997232 /nfs/dbraw/zinc/99/72/32/569997232.db2.gz SFOWFGADDJHHDA-COXVUDFISA-N 0 0 455.492 3.318 40 5 JGBBRN 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