smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000001050129 194009903 /nfs/dbraw/zinc/00/99/03/194009903.db2.gz RCJALZXFODKRKW-UHFFFAOYSA-N 0 0 496.501 2.830 50 5 JFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000001198509 194068030 /nfs/dbraw/zinc/06/80/30/194068030.db2.gz YMRWUZQPDBBFEL-JVCXIRSZSA-N 0 0 453.476 2.608 50 5 JFBARN Cc1ccc(C(=O)COC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)cc1[N+](=O)[O-] ZINC000001171525 194060452 /nfs/dbraw/zinc/06/04/52/194060452.db2.gz IFZCVKHOBWCOEX-UHFFFAOYSA-N 0 0 461.224 2.688 50 5 JFBARN Cc1c(CCOC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc[n+]1CCCCS(=O)(=O)[O-] ZINC000003167031 194232957 /nfs/dbraw/zinc/23/29/57/194232957.db2.gz AJECNCFBLCRTNV-UHFFFAOYSA-O 0 0 463.941 2.973 50 5 JFBARN O=C1C2(CCC13COC(c1ccc([N+](=O)[O-])o1)OC3)COC(c1ccc([N+](=O)[O-])o1)OC2 ZINC000003187381 194236174 /nfs/dbraw/zinc/23/61/74/194236174.db2.gz HYQJPOWTDAIIFG-UHFFFAOYSA-N 0 0 450.356 2.816 50 5 JFBARN O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003309438 194276035 /nfs/dbraw/zinc/27/60/35/194276035.db2.gz STBBCYVRNZWSPL-UHFFFAOYSA-N 0 0 466.427 2.768 50 5 JFBARN COC(=O)c1c(NC(=O)COC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000003290452 194266939 /nfs/dbraw/zinc/26/69/39/194266939.db2.gz NPRJZJWHBXWEFR-UHFFFAOYSA-N 0 0 476.463 2.904 50 5 JFBARN O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccc(Br)s1 ZINC000003322917 194281668 /nfs/dbraw/zinc/28/16/68/194281668.db2.gz JCHFXDXKHWZIIQ-UHFFFAOYSA-N 0 0 467.253 2.831 50 5 JFBARN C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)Nc1ncc(Cl)cc1Cl ZINC000003358538 194299174 /nfs/dbraw/zinc/29/91/74/194299174.db2.gz XTVFFAOENLVYEH-MRVPVSSYSA-N 0 0 462.267 2.884 50 5 JFBARN O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc(I)cc1 ZINC000003352281 194296165 /nfs/dbraw/zinc/29/61/65/194296165.db2.gz CBJADNQMOPFHEP-UHFFFAOYSA-N 0 0 450.192 2.548 50 5 JFBARN O=C(COC(=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)Nc1cccc([N+](=O)[O-])c1 ZINC000003377596 194308303 /nfs/dbraw/zinc/30/83/03/194308303.db2.gz IJFSBZQISKPGSK-LAUBAEHRSA-N 0 0 459.455 2.806 50 5 JFBARN C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000003410920 194315659 /nfs/dbraw/zinc/31/56/59/194315659.db2.gz IGCYYONZEOGNHU-HNNXBMFYSA-N 0 0 475.933 2.982 50 5 JFBARN O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1ncc(C(F)(F)F)cc1Cl ZINC000003456595 194329878 /nfs/dbraw/zinc/32/98/78/194329878.db2.gz CQRINDKDSSDVNM-UHFFFAOYSA-N 0 0 460.752 2.574 50 5 JFBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccccc3)c(=N)n1Cc1cccnc1)c2=O ZINC000004003874 194368684 /nfs/dbraw/zinc/36/86/84/194368684.db2.gz RHXBNRNMWGKOTB-UHFFFAOYSA-N 0 0 457.515 2.713 50 5 JFBARN COc1cc(OC)c(OC)cc1CN1CCN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC1 ZINC000004178403 194383183 /nfs/dbraw/zinc/38/31/83/194383183.db2.gz XUYSDSDMQBPLEO-UHFFFAOYSA-N 0 0 461.515 2.956 50 5 JFBARN CCOC(=O)[C@H](Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(C)cc1 ZINC000006547762 194430544 /nfs/dbraw/zinc/43/05/44/194430544.db2.gz HNZJFOWHIMUVTL-SFHVURJKSA-N 0 0 457.483 2.921 50 5 JFBARN CCOC(=O)[C@@H](Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000006547598 194430685 /nfs/dbraw/zinc/43/06/85/194430685.db2.gz IWAKIFCVIHCLTG-QGZVFWFLSA-N 0 0 488.453 2.521 50 5 JFBARN CCS(=O)(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1 ZINC000008683473 194476197 /nfs/dbraw/zinc/47/61/97/194476197.db2.gz SODWQJIRWLTZRX-UHFFFAOYSA-N 0 0 476.599 2.621 50 5 JFBARN O=C(N[C@@H]1CCS(=O)(=O)C1)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2 ZINC000009046365 194510182 /nfs/dbraw/zinc/51/01/82/194510182.db2.gz YELVKISKTKNECE-GFCCVEGCSA-N 0 0 463.537 2.704 50 5 JFBARN CCOc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000009127489 194554263 /nfs/dbraw/zinc/55/42/63/194554263.db2.gz XPSSCOQVBJZYSW-ZDUSSCGKSA-N 0 0 499.929 2.886 50 5 JFBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1ccc2c(c1)OCCCO2 ZINC000009218912 194604455 /nfs/dbraw/zinc/60/44/55/194604455.db2.gz SWDMLROJNJSITB-UHFFFAOYSA-N 0 0 452.510 2.928 50 5 JFBARN COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000009354698 194709679 /nfs/dbraw/zinc/70/96/79/194709679.db2.gz BOJIWCIDXKLMES-UHFFFAOYSA-N 0 0 494.551 2.740 50 5 JFBARN Cc1ccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000009439669 194785595 /nfs/dbraw/zinc/78/55/95/194785595.db2.gz BCCARVHTCDZMBX-UHFFFAOYSA-N 0 0 467.931 2.919 50 5 JFBARN COc1ccc2cc3c(N)nn(C(=O)Cn4nc([N+](=O)[O-])c(Br)c4C)c3nc2c1 ZINC000009611214 194815701 /nfs/dbraw/zinc/81/57/01/194815701.db2.gz LRYLESBNNRLNOV-UHFFFAOYSA-N 0 0 460.248 2.691 50 5 JFBARN COc1cc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c([N+](=O)[O-])cc1OC ZINC000009631469 194829166 /nfs/dbraw/zinc/82/91/66/194829166.db2.gz RWKKRHVLIZEYNK-UHFFFAOYSA-N 0 0 485.902 2.539 50 5 JFBARN CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1 ZINC000009906190 195017779 /nfs/dbraw/zinc/01/77/79/195017779.db2.gz ORAHKBSKQRWFRQ-UHFFFAOYSA-N 0 0 470.482 2.701 50 5 JFBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@H](CCSC)N1C(=O)c2ccccc2C1=O ZINC000012619956 195056337 /nfs/dbraw/zinc/05/63/37/195056337.db2.gz IILXOWNNQSNGTI-KRWDZBQOSA-N 0 0 487.490 2.503 50 5 JFBARN CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 ZINC000012855206 195156984 /nfs/dbraw/zinc/15/69/84/195156984.db2.gz DLKBZJIHHMMVJS-UHFFFAOYSA-N 0 0 467.526 2.742 50 5 JFBARN O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020616796 195188396 /nfs/dbraw/zinc/18/83/96/195188396.db2.gz HFXHOTXMKKPKBW-UHFFFAOYSA-N 0 0 485.500 2.609 50 5 JFBARN COc1cc(C2=NN(C(C)=O)[C@@H](c3cncc(Br)c3)O2)cc([N+](=O)[O-])c1OC(C)=O ZINC000021092244 195274745 /nfs/dbraw/zinc/27/47/45/195274745.db2.gz UADMVFIVSRSDJD-GOSISDBHSA-N 0 0 479.243 2.925 50 5 JFBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CNC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000021279941 195293004 /nfs/dbraw/zinc/29/30/04/195293004.db2.gz WYIZSPKPBGEEBV-UHFFFAOYSA-N 0 0 486.525 2.906 50 5 JFBARN CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)s1 ZINC000020486201 519608842 /nfs/dbraw/zinc/60/88/42/519608842.db2.gz HBWLKPSZPGMSFU-UHFFFAOYSA-N 0 0 488.979 2.595 50 5 JFBARN CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)s1 ZINC000020486213 519610030 /nfs/dbraw/zinc/61/00/30/519610030.db2.gz WDVYEWABQGCBJM-UHFFFAOYSA-N 0 0 488.979 2.595 50 5 JFBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000006489423 520487288 /nfs/dbraw/zinc/48/72/88/520487288.db2.gz NZLNDVGWWBMJKO-YMFQVDJJSA-N 0 0 479.514 2.715 50 5 JFBARN CCOC(=O)C1=C(COc2ccc(C=O)cc2OC)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000016448575 520523916 /nfs/dbraw/zinc/52/39/16/520523916.db2.gz JSUDFZHKQGHYLM-FQEVSTJZSA-N 0 0 455.423 2.666 50 5 JFBARN CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)n2cc(Cl)ccc2=O)C1 ZINC000012466976 521291845 /nfs/dbraw/zinc/29/18/45/521291845.db2.gz MGINJRBRKKRUDY-HNAYVOBHSA-N 0 0 475.885 2.636 50 5 JFBARN COC(=O)c1c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)sc2c1CCCCC2 ZINC000008826385 521764871 /nfs/dbraw/zinc/76/48/71/521764871.db2.gz JFUOKDPFTRYPDD-UHFFFAOYSA-N 0 0 491.522 2.912 50 5 JFBARN CNc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000024929499 522632330 /nfs/dbraw/zinc/63/23/30/522632330.db2.gz FPPFAPVZTADWQC-UHFFFAOYSA-N 0 0 498.565 2.921 50 5 JFBARN COC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000008919458 522873738 /nfs/dbraw/zinc/87/37/38/522873738.db2.gz WOOKPIJOQKBBBC-OXRZLYTFSA-N 0 0 469.906 2.970 50 5 JFBARN COc1cc([N+](=O)[O-])ccc1NC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000016346167 522981752 /nfs/dbraw/zinc/98/17/52/522981752.db2.gz BDMJQWUIOMYHIY-UHFFFAOYSA-N 0 0 470.960 2.960 50 5 JFBARN CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ncc(C)s1 ZINC000002838674 523193325 /nfs/dbraw/zinc/19/33/25/523193325.db2.gz NDZQNVLJDITWIP-UHFFFAOYSA-N 0 0 461.529 2.632 50 5 JFBARN CN1C(=O)c2ccc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2C1=O ZINC000016188989 523735608 /nfs/dbraw/zinc/73/56/08/523735608.db2.gz KUCBIVOPLXRUJS-UHFFFAOYSA-N 0 0 467.507 2.938 50 5 JFBARN CN1CCN(c2cc(N3CCN(C(=O)c4ccc(F)cc4F)CC3)c([N+](=O)[O-])cc2F)CC1 ZINC000016214018 523923791 /nfs/dbraw/zinc/92/37/91/523923791.db2.gz IWZZEFKHHSOJRC-UHFFFAOYSA-N 0 0 463.460 2.726 50 5 JFBARN CN1CCN(c2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCCO5)cc2[N+](=O)[O-])CC1 ZINC000021768836 523924316 /nfs/dbraw/zinc/92/43/16/523924316.db2.gz KBOCGWNGUBYBEB-UHFFFAOYSA-N 0 0 455.496 2.980 50 5 JFBARN CCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000030836296 524011525 /nfs/dbraw/zinc/01/15/25/524011525.db2.gz YKFDPSLXRBELTC-UHFFFAOYSA-N 0 0 460.508 2.984 50 5 JFBARN C[C@H]1CN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CCN1C(=O)COc1ccccc1F ZINC000016383202 524667124 /nfs/dbraw/zinc/66/71/24/524667124.db2.gz SFDNAKSFXNGTEQ-INIZCTEOSA-N 0 0 476.480 2.826 50 5 JFBARN COc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000014853779 525454295 /nfs/dbraw/zinc/45/42/95/525454295.db2.gz AAVKNXZNCDVRTQ-UHFFFAOYSA-N 0 0 455.492 2.903 50 5 JFBARN C[C@H](OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000009633921 525890731 /nfs/dbraw/zinc/89/07/31/525890731.db2.gz RQSMTVJQTZZTNX-LBPRGKRZSA-N 0 0 459.436 2.686 50 5 JFBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)Nc2nnc(-c3ccccc3)o2)CC1 ZINC000013150549 526086078 /nfs/dbraw/zinc/08/60/78/526086078.db2.gz VEIRNYOMKYOGEG-UHFFFAOYSA-N 0 0 471.495 2.993 50 5 JFBARN Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)cc(=O)oc2c1C ZINC000021849296 526128161 /nfs/dbraw/zinc/12/81/61/526128161.db2.gz QABDTBXBZOOQFM-UHFFFAOYSA-N 0 0 457.508 2.825 50 5 JFBARN C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000034721723 526131129 /nfs/dbraw/zinc/13/11/29/526131129.db2.gz YEUNPGOEMAUBAH-GFCCVEGCSA-N 0 0 458.949 2.643 50 5 JFBARN Cc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc([N+](=O)[O-])cc2)SCC3)s1 ZINC000002720065 526363351 /nfs/dbraw/zinc/36/33/51/526363351.db2.gz IOCWNDDNORPORG-UHFFFAOYSA-N 0 0 462.538 2.680 50 5 JFBARN O=C(CCCNc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000014941538 526445725 /nfs/dbraw/zinc/44/57/25/526445725.db2.gz JAQDLICGKAMLSI-UHFFFAOYSA-N 0 0 472.567 2.809 50 5 JFBARN O=C(c1ccc2c(c1)[nH]c(=O)n(CCc1ccccc1)c2=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000004766526 526729450 /nfs/dbraw/zinc/72/94/50/526729450.db2.gz KQYUGCRFBHLLQC-UHFFFAOYSA-N 0 0 499.527 2.803 50 5 JFBARN O=C(CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)Nc1ccccc1C(F)(F)F ZINC000016520464 526779303 /nfs/dbraw/zinc/77/93/03/526779303.db2.gz ZSAXAQWHDVANEP-UHFFFAOYSA-N 0 0 472.445 2.559 50 5 JFBARN O=C(COC(=O)c1cccc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)n1)c1ccc([N+](=O)[O-])cc1 ZINC000008935141 526915159 /nfs/dbraw/zinc/91/51/59/526915159.db2.gz CFBGWROTPWDXQL-UHFFFAOYSA-N 0 0 493.384 2.977 50 5 JFBARN O=C1C(=Cc2ccc3c(c2)OCO3)NC(=S)N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020366954 526946708 /nfs/dbraw/zinc/94/67/08/526946708.db2.gz RJNIFTLTXKLIHL-WOJGMQOQSA-N 0 0 467.507 2.572 50 5 JFBARN Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@H](N[C@H]1COc2ccccc2O1)C(Cl)(Cl)Cl ZINC000025558900 527316662 /nfs/dbraw/zinc/31/66/62/527316662.db2.gz ZIBGVWZPMOEVBW-HIFRSBDPSA-N 0 0 494.719 2.909 50 5 JFBARN O=[N+]([O-])c1ccccc1OCCO[C@H]1OCCO[C@@H]1OCCOc1ccccc1[N+](=O)[O-] ZINC000008626858 527404358 /nfs/dbraw/zinc/40/43/58/527404358.db2.gz VRGLTKHPXYPDRK-PMACEKPBSA-N 0 0 450.400 2.693 50 5 JFBARN O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000016278933 527413099 /nfs/dbraw/zinc/41/30/99/527413099.db2.gz LZCMRACGAKPIHX-UHFFFAOYSA-N 0 0 461.837 2.553 50 5 JFBARN 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O=[N+]([O-])c1cc(F)c(NC[C@H]2CCCO2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000016399540 527336677 /nfs/dbraw/zinc/33/66/77/527336677.db2.gz XCCGXHVWBUWEEZ-MRXNPFEDSA-N 0 0 464.519 2.836 50 5 JFBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1ccc(Br)cc1 ZINC000089787930 527339728 /nfs/dbraw/zinc/33/97/28/527339728.db2.gz VFCGNRPSZIQUEL-UHFFFAOYSA-N 0 0 457.302 2.957 50 5 JFBARN O=[N+]([O-])c1ccc2c(c1)OCCOCCOCCOc1ccc([N+](=O)[O-])cc1OCCO2 ZINC000004577324 527380418 /nfs/dbraw/zinc/38/04/18/527380418.db2.gz XTZAUSRQCLIKBR-UHFFFAOYSA-N 0 0 450.400 2.765 50 5 JFBARN Nc1nc(N2CCN(Cc3ccccc3)CC2)nc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-] ZINC000020358346 527556367 /nfs/dbraw/zinc/55/63/67/527556367.db2.gz VSEASPGQAYOQOO-UHFFFAOYSA-N 0 0 488.596 2.611 50 5 JFBARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)OCC(=O)NCC1(N2CCOCC2)CCCCC1 ZINC000014857869 527606737 /nfs/dbraw/zinc/60/67/37/527606737.db2.gz YBICSUYSNXGVJY-FNORWQNLSA-N 0 0 465.934 2.956 50 5 JFBARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000004125275 527626994 /nfs/dbraw/zinc/62/69/94/527626994.db2.gz DUJPPOYWTJNRHV-QPJJXVBHSA-N 0 0 467.482 2.702 50 5 JFBARN CC1=C[C@](O)(C(F)(F)F)N(C(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)N1 ZINC000000653508 553734210 /nfs/dbraw/zinc/73/42/10/553734210.db2.gz XGABNDVDMQXJKB-ZDUSSCGKSA-N 0 0 466.170 2.668 50 5 JFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1F ZINC000000831259 553790486 /nfs/dbraw/zinc/79/04/86/553790486.db2.gz NRHQAIFAVSHPHY-SQWSFHKJSA-N 0 0 467.478 2.846 50 5 JFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000000911751 553841572 /nfs/dbraw/zinc/84/15/72/553841572.db2.gz NZLNDVGWWBMJKO-FNGUVFISSA-N 0 0 479.514 2.715 50 5 JFBARN O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O ZINC000002028921 554009511 /nfs/dbraw/zinc/00/95/11/554009511.db2.gz UDRMSWBCFNILOW-UHFFFAOYSA-N 0 0 466.406 2.956 50 5 JFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1cccs1 ZINC000002058585 554015449 /nfs/dbraw/zinc/01/54/49/554015449.db2.gz MVJDKTZOCSYZEY-MUMAZLPKSA-N 0 0 455.517 2.768 50 5 JFBARN O=C1CN(C[C@H]2CCCO2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000002094306 554038241 /nfs/dbraw/zinc/03/82/41/554038241.db2.gz BTXRTYMJKSAGFF-GQOCTPOGSA-N 0 0 460.490 2.940 50 5 biogenic JFBARN Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 ZINC000002739071 554320789 /nfs/dbraw/zinc/32/07/89/554320789.db2.gz YWPOJRORVANGBV-SSDOTTSWSA-N 0 0 456.322 2.786 50 5 JFBARN CC[C@H](OC(=O)CN1c2ccccc2C(=O)C1=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000002751157 554326429 /nfs/dbraw/zinc/32/64/29/554326429.db2.gz YAOXOOONJKJJDA-HNNXBMFYSA-N 0 0 468.447 2.694 50 5 JFBARN COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCn4cc([N+](=O)[O-])cn4)c3n2)cc1 ZINC000002794691 554350137 /nfs/dbraw/zinc/35/01/37/554350137.db2.gz TYIFUPRWPPSMFW-UHFFFAOYSA-N 0 0 457.397 2.877 50 5 JFBARN COc1ccc(C(=O)NCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1OC ZINC000002879793 554401401 /nfs/dbraw/zinc/40/14/01/554401401.db2.gz OYBXSMNMJRJQFQ-UHFFFAOYSA-N 0 0 471.495 2.646 50 5 JFBARN COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000008450430 554596445 /nfs/dbraw/zinc/59/64/45/554596445.db2.gz OIDJKRPFYJKBNA-UHFFFAOYSA-N 0 0 470.507 2.819 50 5 JFBARN C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NCCN1CCOCC1 ZINC000008792226 554685530 /nfs/dbraw/zinc/68/55/30/554685530.db2.gz IYRHSWAOHIYAIM-KRWDZBQOSA-N 0 0 470.529 2.808 50 5 biogenic JFBARN Cc1cc(C(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C)n1Cc1ccco1 ZINC000008824855 554712354 /nfs/dbraw/zinc/71/23/54/554712354.db2.gz BSXUXHVULKYEHW-UHFFFAOYSA-N 0 0 465.418 2.677 50 5 JFBARN O=C(CNC(=O)c1ccc(F)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000009125495 554917943 /nfs/dbraw/zinc/91/79/43/554917943.db2.gz MTTGYDFZUJJDNS-UHFFFAOYSA-N 0 0 454.380 2.831 50 5 JFBARN CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000009127728 554923087 /nfs/dbraw/zinc/92/30/87/554923087.db2.gz VBZRRQKHCGGDHV-UHFFFAOYSA-N 0 0 469.494 2.842 50 5 JFBARN CCCn1c(=O)c2ccccc2nc1Sc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000009127760 554923354 /nfs/dbraw/zinc/92/33/54/554923354.db2.gz LGUKAQNBDNSPGF-UHFFFAOYSA-N 0 0 490.563 2.887 50 5 JFBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)c1=NC(=O)c1ccncc1 ZINC000009280843 555049737 /nfs/dbraw/zinc/04/97/37/555049737.db2.gz ONISLKYCGKBYDD-UHFFFAOYSA-N 0 0 483.484 2.912 50 5 JFBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)c1=NC(=O)c1ccco1 ZINC000009281015 555049990 /nfs/dbraw/zinc/04/99/90/555049990.db2.gz WCSPUJHPLSBWRD-UHFFFAOYSA-N 0 0 464.478 2.505 50 5 JFBARN O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009461959 555230425 /nfs/dbraw/zinc/23/04/25/555230425.db2.gz UUBIOKJRDJITFW-UHFFFAOYSA-N 0 0 497.448 2.538 50 5 JFBARN COC(=O)c1ccc2c(c1)nc(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1)[nH]c2=O ZINC000009464876 555237892 /nfs/dbraw/zinc/23/78/92/555237892.db2.gz MOFXXCDKNODPQN-UHFFFAOYSA-N 0 0 452.423 2.575 50 5 JFBARN CN(CCOc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000009468913 555249967 /nfs/dbraw/zinc/24/99/67/555249967.db2.gz BVXYFTKMPKCWPM-UHFFFAOYSA-N 0 0 455.920 2.784 50 5 JFBARN COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1Br ZINC000009494777 555279067 /nfs/dbraw/zinc/27/90/67/555279067.db2.gz PTXCCSUHJRRRDJ-UHFFFAOYSA-N 0 0 484.328 2.513 50 5 JFBARN CN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000009510057 555299061 /nfs/dbraw/zinc/29/90/61/555299061.db2.gz OFUWISYAASIOSN-HNNXBMFYSA-N 0 0 464.521 2.548 50 5 JFBARN Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000009510241 555299471 /nfs/dbraw/zinc/29/94/71/555299471.db2.gz DNTGMNIENPRZFX-KRWDZBQOSA-N 0 0 481.914 2.892 50 5 JFBARN O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](OC(=O)C1=NNC(=O)CC1)c1ccccc1 ZINC000009539599 555331323 /nfs/dbraw/zinc/33/13/23/555331323.db2.gz RXJCIOXJKWDJCA-QGZVFWFLSA-N 0 0 475.255 2.846 50 5 JFBARN CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(NC)c([N+](=O)[O-])c2)cc1OCC ZINC000009544526 555335925 /nfs/dbraw/zinc/33/59/25/555335925.db2.gz MKNKBNQAWGGVRI-UHFFFAOYSA-N 0 0 466.516 2.693 50 5 JFBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ccc(C)nc1[N+](=O)[O-] ZINC000009635192 555341919 /nfs/dbraw/zinc/34/19/19/555341919.db2.gz SUUSJOIANSNARI-UHFFFAOYSA-N 0 0 460.487 2.950 50 5 JFBARN Cn1cnnc1Sc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1[N+](=O)[O-] ZINC000009635596 555342828 /nfs/dbraw/zinc/34/28/28/555342828.db2.gz RJNXHUJKCWQRSA-UHFFFAOYSA-N 0 0 469.483 2.745 50 5 JFBARN O=C(Cc1ccc2c(c1)OCCO2)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000009646224 555359530 /nfs/dbraw/zinc/35/95/30/555359530.db2.gz QPAXCTPUKFZVLT-UHFFFAOYSA-N 0 0 461.477 2.837 50 5 JFBARN C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)N3CCN(C(=O)c4ccco4)CC3)cc2[N+](=O)[O-])C1 ZINC000009562415 555363088 /nfs/dbraw/zinc/36/30/88/555363088.db2.gz NQDZUXNAJYINGF-QGZVFWFLSA-N 0 0 484.509 2.566 50 5 JFBARN O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccccc1[N+](=O)[O-] ZINC000009562502 555363380 /nfs/dbraw/zinc/36/33/80/555363380.db2.gz JNLQQEGZYQZZJY-NRFANRHFSA-N 0 0 473.441 2.984 50 5 JFBARN CC[C@@H](C)N(C(=O)COC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1 ZINC000009582759 555389638 /nfs/dbraw/zinc/38/96/38/555389638.db2.gz PBPUVUOJGIZRHU-MJGOQNOKSA-N 0 0 495.598 2.802 50 5 JFBARN COC(=O)c1ccc2c(c1)nc(COC(=O)c1ccc(N3CCCC3)c([N+](=O)[O-])c1)[nH]c2=O ZINC000009617047 555454599 /nfs/dbraw/zinc/45/45/99/555454599.db2.gz OWEQUCYQYSCADH-UHFFFAOYSA-N 0 0 452.423 2.575 50 5 JFBARN COc1ccc(NS(=O)(=O)c2ccc(Oc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])cc2)cc1 ZINC000009631558 555460429 /nfs/dbraw/zinc/46/04/29/555460429.db2.gz ZOJIAIPJHMFPNQ-UHFFFAOYSA-N 0 0 479.492 2.844 50 5 JFBARN O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000009741018 555472333 /nfs/dbraw/zinc/47/23/33/555472333.db2.gz QUAWXAURIVXDDU-SFHVURJKSA-N 0 0 454.457 2.820 50 5 JFBARN O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000009741012 555472379 /nfs/dbraw/zinc/47/23/79/555472379.db2.gz QUAWXAURIVXDDU-GOSISDBHSA-N 0 0 454.457 2.820 50 5 JFBARN O=C(c1cccc([N+](=O)[O-])c1)[C@@H](C(=O)N(CCO)Cc1ccccc1)n1cc(Cl)ccc1=O ZINC000009763011 555487918 /nfs/dbraw/zinc/48/79/18/555487918.db2.gz JJQNMOJUMJZERN-NRFANRHFSA-N 0 0 469.881 2.855 50 5 JFBARN O=c1ccc(-c2ccc(F)cc2)nn1CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000009844613 555545068 /nfs/dbraw/zinc/54/50/68/555545068.db2.gz TVNQTTYWKLPSBN-UHFFFAOYSA-N 0 0 452.851 2.590 50 5 JFBARN O=C(c1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000009971936 555570801 /nfs/dbraw/zinc/57/08/01/555570801.db2.gz IAKLHZXBTLNILT-UHFFFAOYSA-N 0 0 458.902 2.683 50 5 JFBARN Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000009986071 555585034 /nfs/dbraw/zinc/58/50/34/555585034.db2.gz SVFJDMOZSDJTGF-CMDGGOBGSA-N 0 0 467.887 2.629 50 5 JFBARN COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc([N+](=O)[O-])c3C)C2)c1 ZINC000010059471 555610146 /nfs/dbraw/zinc/61/01/46/555610146.db2.gz GVIPBQPOQXLTRN-OAHLLOKOSA-N 0 0 463.512 2.960 50 5 JFBARN CCCc1cc(=O)[nH]c(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1 ZINC000010077332 555615473 /nfs/dbraw/zinc/61/54/73/555615473.db2.gz OFYQQMDBKACYET-UHFFFAOYSA-N 0 0 495.564 2.651 50 5 JFBARN COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@@]21C(=O)Nc2c1cc(Cl)cc2C ZINC000013816876 555629326 /nfs/dbraw/zinc/62/93/26/555629326.db2.gz VPOUDYAYYVYREA-NARGUJOISA-N 0 0 496.907 2.996 50 5 JFBARN CC(C)(C)c1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc1 ZINC000013856742 555635192 /nfs/dbraw/zinc/63/51/92/555635192.db2.gz XJMNGBHPRIBDOA-KRWDZBQOSA-N 0 0 467.478 2.812 50 5 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Cc1ccc(S(=O)(=O)N2CCN(c3ccc(NCc4ccccc4)nn3)CC2)cc1[N+](=O)[O-] ZINC000015882278 556055976 /nfs/dbraw/zinc/05/59/76/556055976.db2.gz KMSOZXBSHHJHAM-UHFFFAOYSA-N 0 0 468.539 2.816 50 5 JFBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccc(NCc3ccccc3)nn2)CC1 ZINC000015882279 556056006 /nfs/dbraw/zinc/05/60/06/556056006.db2.gz PQNLYIAZODASBQ-UHFFFAOYSA-N 0 0 468.539 2.816 50 5 JFBARN COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC3)cc1 ZINC000015882628 556056987 /nfs/dbraw/zinc/05/69/87/556056987.db2.gz LTLUYYOYKPGSNA-UHFFFAOYSA-N 0 0 475.523 2.565 50 5 JFBARN O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000012590975 556086964 /nfs/dbraw/zinc/08/69/64/556086964.db2.gz YFAYRQDIZYLTAB-UHFFFAOYSA-N 0 0 466.427 2.768 50 5 JFBARN CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc2)CC1 ZINC000012843260 556116788 /nfs/dbraw/zinc/11/67/88/556116788.db2.gz LIFOBUTXHPUWAW-UHFFFAOYSA-N 0 0 471.539 2.789 50 5 JFBARN 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C[C@@H](OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1ccc(F)cc1Cl ZINC000003403723 194313232 /nfs/dbraw/zinc/31/32/32/194313232.db2.gz PKDHKLDJMWFUEX-SNVBAGLBSA-N 0 0 463.805 2.944 50 5 JFBARN CCCCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OC)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000003624590 194343055 /nfs/dbraw/zinc/34/30/55/194343055.db2.gz FIORJANDUNVVQZ-FZMZJTMJSA-N 0 0 461.496 2.554 50 5 JFBARN COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000004767776 194398380 /nfs/dbraw/zinc/39/83/80/194398380.db2.gz AASYVDHVKBEVNZ-UHFFFAOYSA-N 0 0 458.496 2.687 50 5 JFBARN O=C(CCCC(=O)OCc1cc2c(cc1[N+](=O)[O-])OCO2)OCc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000008383708 194437909 /nfs/dbraw/zinc/43/79/09/194437909.db2.gz QCPVFLILTLCSQS-UHFFFAOYSA-N 0 0 490.377 2.917 50 5 JFBARN CC(C)[C@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009034093 194508087 /nfs/dbraw/zinc/50/80/87/194508087.db2.gz QNPHUSFICUOBCF-XFQAVAEZSA-N 0 0 453.499 2.549 50 5 biogenic 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C[C@@H](c1nc(Cc2ccccc2)no1)N1CCN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1 ZINC000026634256 556258340 /nfs/dbraw/zinc/25/83/40/556258340.db2.gz LQWPVFBTHDUFSC-INIZCTEOSA-N 0 0 450.499 2.546 50 5 JFBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)CCCc3c[nH]c4ccccc34)CC2)cc1[N+](=O)[O-] ZINC000017965326 556273163 /nfs/dbraw/zinc/27/31/63/556273163.db2.gz UYTHAZQWPLWMJG-UHFFFAOYSA-N 0 0 486.550 2.941 50 5 JFBARN O=C(c1cnn(Cc2ccccc2Cl)c1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000027076188 556273552 /nfs/dbraw/zinc/27/35/52/556273552.db2.gz FBGHJSGMLHAXIU-UHFFFAOYSA-N 0 0 489.941 2.640 50 5 JFBARN C[C@@H](OC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000019353080 556343683 /nfs/dbraw/zinc/34/36/83/556343683.db2.gz HFLHKEZWYSBCQL-LLVKDONJSA-N 0 0 455.358 2.905 50 5 JFBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccc(F)cc4nc3C)CC2)cc1[N+](=O)[O-] ZINC000032856082 556512433 /nfs/dbraw/zinc/51/24/33/556512433.db2.gz MXQZYUJBOOIUCG-UHFFFAOYSA-N 0 0 488.497 2.746 50 5 JFBARN 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COCCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000008426678 554581793 /nfs/dbraw/zinc/58/17/93/554581793.db2.gz GQVVUWGJBBFDKH-UHFFFAOYSA-N 0 0 471.919 2.523 50 5 JFBARN Cn1c2cn(C[C@@H]3CCCO3)c(-c3cc([N+](=O)[O-])ccc3Br)c2c(=O)n(C)c1=O ZINC000008738061 554639533 /nfs/dbraw/zinc/63/95/33/554639533.db2.gz FOFNXWLABCWRPZ-LBPRGKRZSA-N 0 0 463.288 2.555 50 5 JFBARN O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)NCCCN1CCOCC1 ZINC000008792230 554685527 /nfs/dbraw/zinc/68/55/27/554685527.db2.gz AFTHRBGPRIHXQX-UHFFFAOYSA-N 0 0 470.529 2.809 50 5 biogenic JFBARN COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O ZINC000008883010 554777756 /nfs/dbraw/zinc/77/77/56/554777756.db2.gz UMCFKBULFTVLPE-UHFFFAOYSA-N 0 0 466.372 2.987 50 5 JFBARN COC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1/C=C/c1ccccc1 ZINC000008915423 554809151 /nfs/dbraw/zinc/80/91/51/554809151.db2.gz KJKJLCKOPZBWRH-LBTNPLCRSA-N 0 0 461.499 2.982 50 5 JFBARN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)c1ccc([N+](=O)[O-])cc1 ZINC000008927432 554824934 /nfs/dbraw/zinc/82/49/34/554824934.db2.gz GRYAZVXBBVVNAC-LBPRGKRZSA-N 0 0 480.260 2.821 50 5 JFBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008965103 554839303 /nfs/dbraw/zinc/83/93/03/554839303.db2.gz KSQVGUKCLLONJS-PRWBYUBPSA-N 0 0 479.514 2.715 50 5 JFBARN O=C1C[C@@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1cccc(Br)c1 ZINC000009007483 554860639 /nfs/dbraw/zinc/86/06/39/554860639.db2.gz ZGFHKUIQNYKBAP-GOSISDBHSA-N 0 0 459.300 2.811 50 5 JFBARN O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000009120096 554912271 /nfs/dbraw/zinc/91/22/71/554912271.db2.gz WCLLENQTHSEBSY-UHFFFAOYSA-N 0 0 466.859 2.710 50 5 JFBARN COc1cc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)c(C)cc1[N+](=O)[O-] ZINC000009128457 554925306 /nfs/dbraw/zinc/92/53/06/554925306.db2.gz ANAWYXXIRIIFBP-NRFANRHFSA-N 0 0 493.538 2.705 50 5 JFBARN CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1 ZINC000009190274 554962228 /nfs/dbraw/zinc/96/22/28/554962228.db2.gz LKSUNIIPYRQENQ-UHFFFAOYSA-N 0 0 473.555 2.529 50 5 JFBARN CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCN1C(=O)c2ccccc2C1=O ZINC000009284812 555058498 /nfs/dbraw/zinc/05/84/98/555058498.db2.gz GQMSPGBRAABGLX-KRWDZBQOSA-N 0 0 491.909 2.897 50 5 JFBARN C[C@H](C(=O)Nc1ccc(I)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000009371473 555133447 /nfs/dbraw/zinc/13/34/47/555133447.db2.gz PQNCVMRJBDRDSX-SECBINFHSA-N 0 0 465.203 2.823 50 5 JFBARN C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000009492805 555273526 /nfs/dbraw/zinc/27/35/26/555273526.db2.gz MACRAFFHTJDANA-VIFPVBQESA-N 0 0 494.284 2.889 50 5 JFBARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCCOc1ccc(Br)cc1 ZINC000009495326 555279913 /nfs/dbraw/zinc/27/99/13/555279913.db2.gz UMZBEDJZJIHPEJ-UHFFFAOYSA-N 0 0 487.328 2.836 50 5 JFBARN COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] ZINC000009509114 555296263 /nfs/dbraw/zinc/29/62/63/555296263.db2.gz QKFOUYQXCWBPPP-UHFFFAOYSA-N 0 0 480.539 2.601 50 5 JFBARN Cc1cc(C(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C)n1C[C@@H]1CCCO1 ZINC000009516006 555307406 /nfs/dbraw/zinc/30/74/06/555307406.db2.gz YFMCOZNGISRIPU-INIZCTEOSA-N 0 0 483.477 2.604 50 5 JFBARN CCOc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC ZINC000013138292 555334953 /nfs/dbraw/zinc/33/49/53/555334953.db2.gz SAARQEBQKHDSTC-QFIPXVFZSA-N 0 0 456.455 2.798 50 5 JFBARN COc1cc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OC(F)F ZINC000013149625 555353354 /nfs/dbraw/zinc/35/33/54/555353354.db2.gz ZCHNREWJXNRWDT-UHFFFAOYSA-N 0 0 474.438 2.805 50 5 JFBARN O=C(NCCc1csc2nc(-c3ccc(F)cc3)nn12)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000009569025 555365685 /nfs/dbraw/zinc/36/56/85/555365685.db2.gz NOOGFJJCEWUABP-UHFFFAOYSA-N 0 0 454.443 2.803 50 5 JFBARN Cc1cccc(-c2nc3scc(CCNC(=O)C(=O)Nc4ccc([N+](=O)[O-])cc4)n3n2)c1 ZINC000009569094 555365987 /nfs/dbraw/zinc/36/59/87/555365987.db2.gz JKOXZRSIXUYOTM-UHFFFAOYSA-N 0 0 450.480 2.972 50 5 JFBARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)cc4C)cc3)CC2)cc1[N+](=O)[O-] ZINC000009666500 555379084 /nfs/dbraw/zinc/37/90/84/555379084.db2.gz MNZFDWDKNMDKDX-UHFFFAOYSA-N 0 0 499.549 2.553 50 5 JFBARN O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1ccc([N+](=O)[O-])cc1 ZINC000009578351 555379161 /nfs/dbraw/zinc/37/91/61/555379161.db2.gz OSDWLFJVTYHAAX-UHFFFAOYSA-N 0 0 477.506 2.736 50 5 JFBARN CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)cc1[N+](=O)[O-] ZINC000009670242 555386646 /nfs/dbraw/zinc/38/66/46/555386646.db2.gz ONYDXEWMQOOUAD-UHFFFAOYSA-N 0 0 481.552 2.774 50 5 JFBARN CCN(CC)S(=O)(=O)c1cc(NCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])ccc1C ZINC000009581181 555387674 /nfs/dbraw/zinc/38/76/74/555387674.db2.gz GSTHUZDJPSJROE-UHFFFAOYSA-N 0 0 450.517 2.993 50 5 JFBARN COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 ZINC000009582302 555389136 /nfs/dbraw/zinc/38/91/36/555389136.db2.gz FTIMCHGIQRTKMP-UHFFFAOYSA-N 0 0 470.511 2.952 50 5 JFBARN CC[C@H](C)N(C(=O)COC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1 ZINC000009582755 555389712 /nfs/dbraw/zinc/38/97/12/555389712.db2.gz PBPUVUOJGIZRHU-PKOBYXMFSA-N 0 0 495.598 2.802 50 5 JFBARN CN(C)S(=O)(=O)c1ccc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000009764343 555490313 /nfs/dbraw/zinc/49/03/13/555490313.db2.gz DUVCCPHWHSZMTF-UHFFFAOYSA-N 0 0 460.434 2.706 50 5 JFBARN CCOC(=O)c1c(C)c(C(=O)N(C)C)sc1NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-] ZINC000009822546 555524118 /nfs/dbraw/zinc/52/41/18/555524118.db2.gz NOEASHBFBKPPST-UHFFFAOYSA-N 0 0 477.495 2.568 50 5 JFBARN COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCC4)c3)CC2)cc1OC ZINC000009971645 555569886 /nfs/dbraw/zinc/56/98/86/555569886.db2.gz LVTFJXMRTGJBAO-UHFFFAOYSA-N 0 0 476.555 2.723 50 5 JFBARN COc1cc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCC(N)=O ZINC000010077632 555615747 /nfs/dbraw/zinc/61/57/47/555615747.db2.gz IYSDHWCKFMBTMP-UHFFFAOYSA-N 0 0 490.822 2.982 50 5 JFBARN O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 ZINC000010256373 555663426 /nfs/dbraw/zinc/66/34/26/555663426.db2.gz UYFZHIUSUPRWLV-UHFFFAOYSA-N 0 0 482.863 2.874 50 5 JFBARN O=C(Cn1cc(/C=C2\NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c2ccccc21)N1CCOCC1 ZINC000014010235 555670057 /nfs/dbraw/zinc/67/00/57/555670057.db2.gz YSGVLGWVNZQXNL-BKUYFWCQSA-N 0 0 489.488 2.501 50 5 JFBARN O=C(CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCCc1ccccc1 ZINC000020153076 555671555 /nfs/dbraw/zinc/67/15/55/555671555.db2.gz VDHCQEAMMKUHFI-UHFFFAOYSA-N 0 0 472.501 2.869 50 5 JFBARN O=C(CNCc1ccco1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2 ZINC000020155014 555674997 /nfs/dbraw/zinc/67/49/97/555674997.db2.gz FNUDXDXUTXAKOH-UHFFFAOYSA-N 0 0 452.423 2.940 50 5 JFBARN CCn1c(CCn2nc([N+](=O)[O-])cc2C)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000020214689 555710403 /nfs/dbraw/zinc/71/04/03/555710403.db2.gz CRHMSQURRHNGIZ-UHFFFAOYSA-N 0 0 460.476 2.593 50 5 JFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)CS[C@H](C)C(=O)Nc1cc(C)on1 ZINC000010565589 555727387 /nfs/dbraw/zinc/72/73/87/555727387.db2.gz PLDPNTCOEJRQFX-NWDGAFQWSA-N 0 0 466.472 2.530 50 5 JFBARN C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000014246867 555750226 /nfs/dbraw/zinc/75/02/26/555750226.db2.gz ANMMCCIGJMVMIV-ZDUSSCGKSA-N 0 0 469.516 2.874 50 5 JFBARN O=[N+]([O-])c1ccc(N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000014309106 555794390 /nfs/dbraw/zinc/79/43/90/555794390.db2.gz SARWBELLKOBEIW-INIZCTEOSA-N 0 0 471.539 2.876 50 5 JFBARN O=[N+]([O-])c1cc(COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c2c(c1)COCO2 ZINC000014359187 555798115 /nfs/dbraw/zinc/79/81/15/555798115.db2.gz XERISPSXIGSCKA-UHFFFAOYSA-N 0 0 465.440 2.733 50 5 JFBARN COc1ccc(-c2nc(SCc3ccc([N+](=O)[O-])cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 ZINC000011758167 555809781 /nfs/dbraw/zinc/80/97/81/555809781.db2.gz RTTDOLDJNMVPNL-UHFFFAOYSA-N 0 0 465.491 2.903 50 5 JFBARN CCOC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)[C@@]12c1cc([N+](=O)[O-])ccc1N(CC)C2=O ZINC000015016990 555858310 /nfs/dbraw/zinc/85/83/10/555858310.db2.gz UHMPOHIWHUEGNS-VWLOTQADSA-N 0 0 489.488 2.867 50 5 JFBARN COC[C@@H](C)NS(=O)(=O)c1ccc(N2CCN(c3cccc(C)c3C)CC2)c([N+](=O)[O-])c1 ZINC000015210423 555884596 /nfs/dbraw/zinc/88/45/96/555884596.db2.gz CEVXUXGQAFFHKM-QGZVFWFLSA-N 0 0 462.572 2.851 50 5 JFBARN O=C(NCCn1ncc2c1ncn(Cc1ccc([N+](=O)[O-])cc1)c2=O)c1ccccc1C(F)(F)F ZINC000012071999 555901844 /nfs/dbraw/zinc/90/18/44/555901844.db2.gz NHFUSLNQMZXECD-UHFFFAOYSA-N 0 0 486.410 2.998 50 5 JFBARN O=C(NCCn1ncc2c1ncn(Cc1cccc([N+](=O)[O-])c1)c2=O)c1cc2ccccc2o1 ZINC000012071916 555901883 /nfs/dbraw/zinc/90/18/83/555901883.db2.gz AOIHAKOKEMLKHL-UHFFFAOYSA-N 0 0 458.434 2.726 50 5 JFBARN CCn1c(COc2ccc(C)cc2[N+](=O)[O-])nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000012544544 556020723 /nfs/dbraw/zinc/02/07/23/556020723.db2.gz IXERYQMTCDOFMT-UHFFFAOYSA-N 0 0 460.512 2.873 50 5 JFBARN COC[C@@H](C)NS(=O)(=O)c1ccc(N2CCN(c3ccc(C(C)=O)cc3F)CC2)c([N+](=O)[O-])c1 ZINC000012554357 556038649 /nfs/dbraw/zinc/03/86/49/556038649.db2.gz NALOJFLGXDOFIG-OAHLLOKOSA-N 0 0 494.545 2.576 50 5 JFBARN O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000023385267 556050911 /nfs/dbraw/zinc/05/09/11/556050911.db2.gz VMALSIURNFQBCE-UHFFFAOYSA-N 0 0 479.371 2.898 50 5 JFBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccc(Nc3ccccc3)nn2)CC1 ZINC000015882291 556056011 /nfs/dbraw/zinc/05/60/11/556056011.db2.gz VUHWVJNITYGXEH-UHFFFAOYSA-N 0 0 454.512 2.948 50 5 JFBARN COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC3)cc1 ZINC000015882629 556057426 /nfs/dbraw/zinc/05/74/26/556057426.db2.gz LEUWASBBYBKFIH-UHFFFAOYSA-N 0 0 495.941 2.910 50 5 JFBARN 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O=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000013163998 526911570 /nfs/dbraw/zinc/91/15/70/526911570.db2.gz MOOAFVUWOHBSPL-QHCPKHFHSA-N 0 0 498.879 2.871 50 5 JFBARN O=C(COc1cccc2ccccc21)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000089873252 526980369 /nfs/dbraw/zinc/98/03/69/526980369.db2.gz NTUSQRFCPOCRQT-UHFFFAOYSA-N 0 0 455.492 2.660 50 5 JFBARN COCCNC(=O)c1nn(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c1C ZINC000096291798 536892054 /nfs/dbraw/zinc/89/20/54/536892054.db2.gz UFRFMHBTBGIETJ-UHFFFAOYSA-N 0 0 495.558 2.634 50 5 JFBARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccccc1Cl ZINC000000833922 553791278 /nfs/dbraw/zinc/79/12/78/553791278.db2.gz YFKXSMKJIQJBIG-DPWKNNTCSA-N 0 0 469.906 2.970 50 5 JFBARN O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000000941692 553876944 /nfs/dbraw/zinc/87/69/44/553876944.db2.gz YEBVMKYUSGGIJC-UHFFFAOYSA-N 0 0 452.206 2.680 50 5 JFBARN O=C1CN(C[C@H]2CCCO2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000002094304 554038146 /nfs/dbraw/zinc/03/81/46/554038146.db2.gz BTXRTYMJKSAGFF-QATBIIFWSA-N 0 0 460.490 2.940 50 5 biogenic JFBARN O=C1CN(C[C@@H]2CCCO2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cccc([N+](=O)[O-])c3)N12 ZINC000002094307 554038212 /nfs/dbraw/zinc/03/82/12/554038212.db2.gz BTXRTYMJKSAGFF-CODAWKSHSA-N 0 0 460.490 2.940 50 5 biogenic JFBARN Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000002199692 554090765 /nfs/dbraw/zinc/09/07/65/554090765.db2.gz BJZGBHAJOKWAMJ-FXKZBUDASA-N 0 0 466.881 2.988 50 5 JFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002283759 554132392 /nfs/dbraw/zinc/13/23/92/554132392.db2.gz CJMUGABYHMXTOK-ZMUHTPIZSA-N 0 0 494.485 2.615 50 5 JFBARN CCn1c(=O)c2c(=O)c3cc(Cl)cc(Cl)c3oc2nc1SCC(=O)N1CCOCC1 ZINC000002394241 554181390 /nfs/dbraw/zinc/18/13/90/554181390.db2.gz 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462.506 2.924 50 5 JFBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCCCC3=O)cc2)CC1 ZINC000008762608 554662654 /nfs/dbraw/zinc/66/26/54/554662654.db2.gz GPGUPCMRNRBQCM-UHFFFAOYSA-N 0 0 486.550 2.567 50 5 JFBARN O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000008882926 554777777 /nfs/dbraw/zinc/77/77/77/554777777.db2.gz DLFPBMMESGGCIY-AEFFLSMTSA-N 0 0 494.529 2.817 50 5 JFBARN CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 ZINC000009121384 554914436 /nfs/dbraw/zinc/91/44/36/554914436.db2.gz OXHVUNMBOXNXFI-UHFFFAOYSA-N 0 0 492.554 2.723 50 5 JFBARN CCN(CC(=O)NCc1cccs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000009127835 554923455 /nfs/dbraw/zinc/92/34/55/554923455.db2.gz QJGICBCUGVBLFE-UHFFFAOYSA-N 0 0 466.585 2.974 50 5 JFBARN CS(=O)(=O)c1ccc(N2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)c([N+](=O)[O-])c1 ZINC000009316212 555091378 /nfs/dbraw/zinc/09/13/78/555091378.db2.gz XMZRCWZMXUOCRP-UHFFFAOYSA-N 0 0 457.468 2.781 50 5 JFBARN CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)CC)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000009380833 555142725 /nfs/dbraw/zinc/14/27/25/555142725.db2.gz SPTRMUQXGDKCHM-IBGZPJMESA-N 0 0 466.541 2.857 50 5 JFBARN CN1CCN(c2ccc(C(=O)OCC(=O)Nc3ccccc3Br)cc2[N+](=O)[O-])CC1 ZINC000009511997 555301512 /nfs/dbraw/zinc/30/15/12/555301512.db2.gz UCUJEMDJQCFBGT-UHFFFAOYSA-N 0 0 477.315 2.905 50 5 JFBARN COc1ccc2c(c1)CCC[C@@]21NC(=O)N(CC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)C1=O ZINC000009562222 555362153 /nfs/dbraw/zinc/36/21/53/555362153.db2.gz CYQWCXFCDWVHKJ-HSZRJFAPSA-N 0 0 468.466 2.643 50 5 JFBARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1 ZINC000009562506 555363357 /nfs/dbraw/zinc/36/33/57/555363357.db2.gz CMSUERULVHBLQN-UHFFFAOYSA-N 0 0 463.443 2.617 50 5 JFBARN O=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000013163997 555363451 /nfs/dbraw/zinc/36/34/51/555363451.db2.gz MOOAFVUWOHBSPL-HSZRJFAPSA-N 0 0 498.879 2.871 50 5 JFBARN O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)Nc1cccc([N+](=O)[O-])c1 ZINC000009578350 555379204 /nfs/dbraw/zinc/37/92/04/555379204.db2.gz XASXETVBPXFEMR-UHFFFAOYSA-N 0 0 477.506 2.736 50 5 JFBARN CCN(CC)S(=O)(=O)c1ccc(O[C@H](C(=O)N2CCOCC2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000009666745 555379967 /nfs/dbraw/zinc/37/99/67/555379967.db2.gz BIYYTVSDULMHML-NRFANRHFSA-N 0 0 477.539 2.604 50 5 JFBARN COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O ZINC000009597138 555413638 /nfs/dbraw/zinc/41/36/38/555413638.db2.gz UGSVHBXTJXGXNV-SFHVURJKSA-N 0 0 469.450 2.796 50 5 JFBARN CCS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)c1 ZINC000009707748 555431424 /nfs/dbraw/zinc/43/14/24/555431424.db2.gz XEQADFYPBVXYJC-UHFFFAOYSA-N 0 0 460.537 2.961 50 5 JFBARN COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000009612682 555446549 /nfs/dbraw/zinc/44/65/49/555446549.db2.gz ATNRCJVQOYJUOT-HNNXBMFYSA-N 0 0 490.563 2.680 50 5 JFBARN O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009726089 555459583 /nfs/dbraw/zinc/45/95/83/555459583.db2.gz LEWMYOYYNVHWMO-UHFFFAOYSA-N 0 0 474.539 2.858 50 5 JFBARN CCOC(=O)N1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2cccc(OC)c2)CC1 ZINC000013574090 555512764 /nfs/dbraw/zinc/51/27/64/555512764.db2.gz NIYBMSWMICOLTC-UHFFFAOYSA-N 0 0 467.482 2.577 50 5 JFBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC(C)C)c3)CC2)cc1 ZINC000009971871 555570555 /nfs/dbraw/zinc/57/05/55/555570555.db2.gz YSIHHHXRKRZFCM-UHFFFAOYSA-N 0 0 461.544 2.884 50 5 JFBARN Cn1c(=O)c2c(nc1N1CCN(C(=O)c3ccccc3[N+](=O)[O-])CC1)sc1c2CCCC1 ZINC000013688132 555581391 /nfs/dbraw/zinc/58/13/91/555581391.db2.gz MEVKNABVLVXUNP-UHFFFAOYSA-N 0 0 453.524 2.744 50 5 JFBARN O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2C=CC=NN21 ZINC000013749872 555608857 /nfs/dbraw/zinc/60/88/57/555608857.db2.gz XTRWWDOKPMGOLL-MKXGPGLRSA-N 0 0 465.853 2.601 50 5 JFBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)NCCSCc2ccsc2)CC1 ZINC000010083851 555616754 /nfs/dbraw/zinc/61/67/54/555616754.db2.gz LDPJHXFLERZTLJ-UHFFFAOYSA-N 0 0 484.625 2.914 50 5 JFBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@@]21C(=O)Nc2c1cc(Cl)cc2C ZINC000013815897 555629336 /nfs/dbraw/zinc/62/93/36/555629336.db2.gz ZTNHJNDQYSIEMK-UNKHORCTSA-N 0 0 496.907 2.996 50 5 JFBARN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)c(Cl)c2)C1)c1cccc([N+](=O)[O-])c1 ZINC000013856717 555635149 /nfs/dbraw/zinc/63/51/49/555635149.db2.gz UGRWBBIRKQTWGL-CYBMUJFWSA-N 0 0 480.260 2.821 50 5 JFBARN CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1 ZINC000013856771 555635476 /nfs/dbraw/zinc/63/54/76/555635476.db2.gz MCMUSXFXDFKCPR-QGZVFWFLSA-N 0 0 454.435 2.941 50 5 JFBARN C[C@H](OC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)C(=O)c1ccc(Cl)cc1 ZINC000013857232 555636128 /nfs/dbraw/zinc/63/61/28/555636128.db2.gz ILCFQSMMBHZJHV-WFASDCNBSA-N 0 0 459.842 2.556 50 5 JFBARN COc1ccc(CNC(=O)CCn2c(=O)c3sccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1 ZINC000020151531 555668273 /nfs/dbraw/zinc/66/82/73/555668273.db2.gz QDUBMHSTHCQJEJ-UHFFFAOYSA-N 0 0 494.529 2.896 50 5 JFBARN O=C(CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCc1ccco1 ZINC000020152845 555670727 /nfs/dbraw/zinc/67/07/27/555670727.db2.gz VMIKGCHKHSLLGU-UHFFFAOYSA-N 0 0 462.462 2.809 50 5 JFBARN CCOC(=O)C1C(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000020283996 555753651 /nfs/dbraw/zinc/75/36/51/555753651.db2.gz RSAIWTRIYTUEMB-JOCHJYFZSA-N 0 0 465.510 2.588 50 5 JFBARN CCOC(=O)C1C(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560216 555811001 /nfs/dbraw/zinc/81/10/01/555811001.db2.gz FYHAYARQYWMZCL-HSZRJFAPSA-N 0 0 479.537 2.897 50 5 JFBARN CON(C)S(=O)(=O)c1ccc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1 ZINC000022138231 555881122 /nfs/dbraw/zinc/88/11/22/555881122.db2.gz XFXJETNZUPIPGJ-UHFFFAOYSA-N 0 0 451.504 2.975 50 5 JFBARN 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C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)CC2)C[C@@H](C)O1 ZINC000016192475 525047544 /nfs/dbraw/zinc/04/75/44/525047544.db2.gz GXMGSZDGXMQOEB-RTBURBONSA-N 0 0 474.583 2.715 50 5 JFBARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)cc1[N+](=O)[O-] ZINC000012276897 525546591 /nfs/dbraw/zinc/54/65/91/525546591.db2.gz WELPUEOBJGJXAX-UHFFFAOYSA-N 0 0 460.560 2.585 50 5 JFBARN COc1cccc(Cn2nccc2NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c1OC ZINC000021677856 526112729 /nfs/dbraw/zinc/11/27/29/526112729.db2.gz LWKUFDGLEMIKDC-UHFFFAOYSA-N 0 0 471.495 2.687 50 5 JFBARN COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)c1 ZINC000002880851 526181541 /nfs/dbraw/zinc/18/15/41/526181541.db2.gz FDZBKFPWJXCFDK-UHFFFAOYSA-N 0 0 470.511 2.952 50 5 JFBARN Cc1ccc2nc3c(cc(C(=O)NCc4ccccc4)c(=N)n3Cc3cccnc3)c(=O)n2c1 ZINC000016750905 526255652 /nfs/dbraw/zinc/25/56/52/526255652.db2.gz NDZMDFXEKXOKCW-UHFFFAOYSA-N 0 0 450.502 2.810 50 5 JFBARN O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012522578 526579231 /nfs/dbraw/zinc/57/92/31/526579231.db2.gz CYMKHKYADXJUKH-UHFFFAOYSA-N 0 0 473.536 2.590 50 5 JFBARN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2Cl)C1)c1ccc([N+](=O)[O-])cc1 ZINC000008927430 526910615 /nfs/dbraw/zinc/91/06/15/526910615.db2.gz GRYAZVXBBVVNAC-GFCCVEGCSA-N 0 0 480.260 2.821 50 5 JFBARN Cn1ccnc1[C@@H](Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000017590431 527455549 /nfs/dbraw/zinc/45/55/49/527455549.db2.gz QJPQFQDLGPXUTG-NRFANRHFSA-N 0 0 488.545 2.605 50 5 JFBARN Cc1nn(-c2ccccc2)c(C)c1CCC(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000016785310 527539953 /nfs/dbraw/zinc/53/99/53/527539953.db2.gz KZXJMYIXSWPTAK-UHFFFAOYSA-N 0 0 485.566 2.962 50 5 JFBARN Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO ZINC000012522442 527545061 /nfs/dbraw/zinc/54/50/61/527545061.db2.gz AWBOXXMREWGVIF-UHFFFAOYSA-N 0 0 453.455 2.597 50 5 JFBARN CSCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCC(=O)N1CCCc2ccccc21 ZINC000002650638 554266701 /nfs/dbraw/zinc/26/67/01/554266701.db2.gz YYJOADFXVLWBCU-LJQANCHMSA-N 0 0 471.535 2.969 50 5 JFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000002660731 554274280 /nfs/dbraw/zinc/27/42/80/554274280.db2.gz SYEINQOZYZJNNU-UHFFFAOYSA-N 0 0 466.450 2.835 50 5 JFBARN COc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(C(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000002871526 554395907 /nfs/dbraw/zinc/39/59/07/554395907.db2.gz LTLHSBVESNWAHG-UHFFFAOYSA-N 0 0 484.486 2.856 50 5 JFBARN O=C(CCS(=O)(=O)Cc1ccccc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000002875989 554398662 /nfs/dbraw/zinc/39/86/62/554398662.db2.gz LEVHLHYJNJRICP-UHFFFAOYSA-N 0 0 495.560 2.828 50 5 JFBARN Cn1c2nc(SCC(=O)c3ccc([N+](=O)[O-])cc3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000006444883 554539286 /nfs/dbraw/zinc/53/92/86/554539286.db2.gz ZOOCXPUAGVFXSO-UHFFFAOYSA-N 0 0 465.491 2.549 50 5 JFBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1cccs1 ZINC000008425017 554580020 /nfs/dbraw/zinc/58/00/20/554580020.db2.gz MVJDKTZOCSYZEY-QIPHDZALSA-N 0 0 455.517 2.768 50 5 JFBARN O=C(CNC(=O)c1ccccc1)NCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008450146 554596208 /nfs/dbraw/zinc/59/62/08/554596208.db2.gz POHUIVLOMZSXFV-UHFFFAOYSA-N 0 0 491.456 2.659 50 5 JFBARN COCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(OC)c1OC ZINC000008792141 554685366 /nfs/dbraw/zinc/68/53/66/554685366.db2.gz ULDKLWHHZDBLEP-UHFFFAOYSA-N 0 0 461.474 2.751 50 5 biogenic JFBARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1/C=C/c1ccccc1 ZINC000008809425 554688224 /nfs/dbraw/zinc/68/82/24/554688224.db2.gz RJTYTHCELVEYDB-DFOLOKEOSA-N 0 0 461.499 2.982 50 5 JFBARN Cc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC(C)C)ccc1[N+](=O)[O-] ZINC000009120273 554912746 /nfs/dbraw/zinc/91/27/46/554912746.db2.gz FDVQMEVHVINVAB-UHFFFAOYSA-N 0 0 463.512 2.964 50 5 JFBARN 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O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccccc1OC(F)F ZINC000009284640 555058115 /nfs/dbraw/zinc/05/81/15/555058115.db2.gz JEKNKHYFCKTKRE-UHFFFAOYSA-N 0 0 451.382 2.828 50 5 JFBARN CC(C)CSc1ccc(S(=O)(=O)NCC(=O)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-] ZINC000009316522 555091659 /nfs/dbraw/zinc/09/16/59/555091659.db2.gz LWXKBKKDQCIXHE-UHFFFAOYSA-N 0 0 481.552 2.666 50 5 JFBARN CCn1c(SCc2ccccc2[N+](=O)[O-])nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 ZINC000009328771 555099611 /nfs/dbraw/zinc/09/96/11/555099611.db2.gz HYWJESSRQQMTJJ-KRWDZBQOSA-N 0 0 457.512 2.971 50 5 JFBARN Cc1ccc(-c2noc(CNC(=O)C3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)n2)cc1 ZINC000009355765 555120426 /nfs/dbraw/zinc/12/04/26/555120426.db2.gz HBPHCMJUKDPKAR-UHFFFAOYSA-N 0 0 485.522 2.670 50 5 JFBARN O=C(N[C@H]1CCS(=O)(=O)C1)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2 ZINC000009361369 555123868 /nfs/dbraw/zinc/12/38/68/555123868.db2.gz YELVKISKTKNECE-LBPRGKRZSA-N 0 0 463.537 2.704 50 5 JFBARN CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)CC)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000009380834 555142709 /nfs/dbraw/zinc/14/27/09/555142709.db2.gz SPTRMUQXGDKCHM-LJQANCHMSA-N 0 0 466.541 2.857 50 5 JFBARN CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)CC)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1 ZINC000009381003 555143377 /nfs/dbraw/zinc/14/33/77/555143377.db2.gz LPJAZGFPBGQNSN-IBGZPJMESA-N 0 0 466.541 2.857 50 5 JFBARN O=C(CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)NCC1CCCCC1 ZINC000009493048 555274192 /nfs/dbraw/zinc/27/41/92/555274192.db2.gz JQXHKFGQUYYVHN-UHFFFAOYSA-N 0 0 450.517 2.775 50 5 JFBARN CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000009525979 555319659 /nfs/dbraw/zinc/31/96/59/555319659.db2.gz NDUUCDUUYLDHQU-MRXNPFEDSA-N 0 0 469.450 2.696 50 5 JFBARN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)c([N+](=O)[O-])c1 ZINC000013139664 555336755 /nfs/dbraw/zinc/33/67/55/555336755.db2.gz RCKZLOZXPIQQSX-UHFFFAOYSA-N 0 0 467.500 2.619 50 5 JFBARN 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CC[C@H](C)c1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1 ZINC000009672480 555394822 /nfs/dbraw/zinc/39/48/22/555394822.db2.gz QZEZTJQDXNGJGQ-HNNXBMFYSA-N 0 0 492.554 2.635 50 5 JFBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)N(CCO)Cc1ccccc1)n1cc(Cl)ccc1=O ZINC000009601236 555425706 /nfs/dbraw/zinc/42/57/06/555425706.db2.gz DANRMLXGWIDLSB-NRFANRHFSA-N 0 0 469.881 2.855 50 5 JFBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1 ZINC000009714620 555443928 /nfs/dbraw/zinc/44/39/28/555443928.db2.gz YBQSBCXVFMWVGY-UHFFFAOYSA-N 0 0 455.496 2.998 50 5 JFBARN COc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)c([N+](=O)[O-])c1 ZINC000009613128 555447941 /nfs/dbraw/zinc/44/79/41/555447941.db2.gz PXWNEOKIXPFBKU-UHFFFAOYSA-N 0 0 499.501 2.877 50 5 JFBARN Cc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccco2)cc1 ZINC000009740540 555471715 /nfs/dbraw/zinc/47/17/15/555471715.db2.gz RTUMEGBXQLAGRL-LJQANCHMSA-N 0 0 450.494 2.990 50 5 JFBARN O=C(COc1ccccc1[N+](=O)[O-])Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1 ZINC000013549696 555491123 /nfs/dbraw/zinc/49/11/23/555491123.db2.gz DPHIEKLGHYULGB-UHFFFAOYSA-N 0 0 452.445 2.577 50 5 JFBARN COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCSC)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019923907 555540504 /nfs/dbraw/zinc/54/05/04/555540504.db2.gz FGPHSXSSHGOMEB-IBGZPJMESA-N 0 0 450.513 2.925 50 5 JFBARN COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)cc1 ZINC000009971736 555570259 /nfs/dbraw/zinc/57/02/59/555570259.db2.gz PETAVXLXUQKCPI-UHFFFAOYSA-N 0 0 471.539 2.917 50 5 JFBARN CCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000020214466 555709781 /nfs/dbraw/zinc/70/97/81/555709781.db2.gz ADCKIWJHMVTEJE-UHFFFAOYSA-N 0 0 480.894 2.938 50 5 JFBARN CCn1c(CN2CCN(C(C)=O)CC2)nc2cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc21 ZINC000020215088 555711218 /nfs/dbraw/zinc/71/12/18/555711218.db2.gz BKZLMSXBFBSXAB-UHFFFAOYSA-N 0 0 450.499 2.881 50 5 JFBARN 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CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N/C(=O)c1cccc(C)c1 ZINC000011690708 555799895 /nfs/dbraw/zinc/79/98/95/555799895.db2.gz VKTNGIZDXCHSSS-WEMUOSSPSA-N 0 0 474.517 2.830 50 5 JFBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N/C(=O)c1cccc(OC)c1 ZINC000011690764 555799956 /nfs/dbraw/zinc/79/99/56/555799956.db2.gz YMHUVQSGFWURKQ-WEMUOSSPSA-N 0 0 490.516 2.530 50 5 JFBARN CN(C)S(=O)(=O)c1ccc(CNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)s1 ZINC000022142971 555881461 /nfs/dbraw/zinc/88/14/61/555881461.db2.gz IMIBOMFXDUDCLV-UHFFFAOYSA-N 0 0 455.561 2.783 50 5 JFBARN CSc1ncc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1-c1ccccc1 ZINC000015554193 555915505 /nfs/dbraw/zinc/91/55/05/555915505.db2.gz PPOPZOULPCJMOJ-UHFFFAOYSA-N 0 0 487.563 2.649 50 5 JFBARN CCOc1ccc(NC(=O)CN(C)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1OCC ZINC000022343411 555923525 /nfs/dbraw/zinc/92/35/25/555923525.db2.gz DYYLTGDTWREXOV-UHFFFAOYSA-N 0 0 451.501 2.871 50 5 JFBARN 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O=C(NCc1ccccc1F)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cnccn3)C[C@H]12 ZINC000035871086 569718452 /nfs/dbraw/zinc/71/84/52/569718452.db2.gz HFTHYNLTXYFXIK-DENIHFKCSA-N 0 0 462.485 2.708 50 5 JFBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC(C)C)nn1C ZINC000096203509 569737384 /nfs/dbraw/zinc/73/73/84/569737384.db2.gz AASMJNXZKUEEJG-LBPRGKRZSA-N 0 0 453.521 2.644 50 5 JFBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1C ZINC000096203500 569737434 /nfs/dbraw/zinc/73/74/34/569737434.db2.gz JWDNLEIKEJAVKG-CYBMUJFWSA-N 0 0 467.548 2.892 50 5 JFBARN CCn1nc(C(=O)NC[C@H]2CCCO2)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000096203792 569737788 /nfs/dbraw/zinc/73/77/88/569737788.db2.gz BJADDGWMHBGQAP-MRXNPFEDSA-N 0 0 495.558 2.507 50 5 JFBARN COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N)c2)[C@H](C)C1 ZINC000096602416 569742651 /nfs/dbraw/zinc/74/26/51/569742651.db2.gz AUHYEAFUKFYJHZ-CYBMUJFWSA-N 0 0 458.475 2.511 50 5 JFBARN CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C\c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl ZINC000096920780 569743758 /nfs/dbraw/zinc/74/37/58/569743758.db2.gz KGNKMYHDPPZCCQ-RXNFCKPNSA-N 0 0 454.892 2.855 50 5 JFBARN COC(=O)[C@@H](c1ccccc1Cl)N1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000036022793 569750173 /nfs/dbraw/zinc/75/01/73/569750173.db2.gz FPVKCENRXIHIOV-LJQANCHMSA-N 0 0 467.931 2.688 50 5 JFBARN Cc1cccn2c1nc1c(cc(C(=O)NC[C@@H]3CCCO3)c(=N)n1CCc1ccccc1)c2=O ZINC000100627217 569765847 /nfs/dbraw/zinc/76/58/47/569765847.db2.gz GDBXLWKJWBUEQZ-IBGZPJMESA-N 0 0 457.534 2.589 50 5 JFBARN CC(=O)OCCCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c1nc1ccccn1c2=O ZINC000100894027 569774610 /nfs/dbraw/zinc/77/46/10/569774610.db2.gz ZCESBQRRSSUTPC-MRXNPFEDSA-N 0 0 459.506 2.573 50 5 JFBARN Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c(Br)c1 ZINC000036408697 569775613 /nfs/dbraw/zinc/77/56/13/569775613.db2.gz QPHFAONTXOXDHA-UHFFFAOYSA-N 0 0 497.371 2.611 50 5 JFBARN N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(F)cc1 ZINC000101115998 569783426 /nfs/dbraw/zinc/78/34/26/569783426.db2.gz USGOBXHMQOTYIS-UHFFFAOYSA-N 0 0 454.465 2.641 50 5 JFBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccc(F)cc3)c(=N)n1C[C@H]1CCCO1)c2=O ZINC000101126025 569783866 /nfs/dbraw/zinc/78/38/66/569783866.db2.gz YFDZZKHYUKSLGT-GOSISDBHSA-N 0 0 461.497 2.685 50 5 JFBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3cccnc3)c2=N)cc1 ZINC000101150110 569784609 /nfs/dbraw/zinc/78/46/09/569784609.db2.gz DTLHDILHRGRDGO-UHFFFAOYSA-N 0 0 480.528 2.553 50 5 JFBARN N=c1c(C(=O)NC[C@H]2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1Cl ZINC000101253596 569788164 /nfs/dbraw/zinc/78/81/64/569788164.db2.gz XQVZMPCWYAKSGM-MRXNPFEDSA-N 0 0 463.925 2.739 50 5 JFBARN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000039036104 569809113 /nfs/dbraw/zinc/80/91/13/569809113.db2.gz BAZYVISFLBKOFN-DPWKNNTCSA-N 0 0 469.906 2.970 50 5 JFBARN O=C(Nc1ccc(Br)cn1)C1CCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1 ZINC000040149394 569819027 /nfs/dbraw/zinc/81/90/27/569819027.db2.gz KQSLXFLRUKJXCI-UHFFFAOYSA-N 0 0 473.287 2.615 50 5 JFBARN CC(=O)O[C@@H]1CO[C@H](n2ccc3cc(Br)c([N+](=O)[O-])cc32)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000103076808 569832541 /nfs/dbraw/zinc/83/25/41/569832541.db2.gz PXIOXYQPNAXNHQ-HCXYKTFWSA-N 0 0 499.270 2.636 50 5 JFBARN CCC1=C(C(=O)OC)[C@H](c2cccc([N+](=O)[O-])c2)N2C(CC(=O)N3CCN(C)CC3)=CSC2=N1 ZINC000103306591 569834586 /nfs/dbraw/zinc/83/45/86/569834586.db2.gz RLGFHJCMCUMQEV-NRFANRHFSA-N 0 0 485.566 2.897 50 5 JFBARN COCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cc(Cl)ccc3OC)C[C@@H]12 ZINC000169677397 569868584 /nfs/dbraw/zinc/86/85/84/569868584.db2.gz RUENFLHIVVEVPP-NQIIRXRSSA-N 0 0 474.945 2.887 50 5 JFBARN O=C(NCc1ccccc1F)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cnccn3)C[C@@H]12 ZINC000169677391 569868655 /nfs/dbraw/zinc/86/86/55/569868655.db2.gz HFTHYNLTXYFXIK-UGKGYDQZSA-N 0 0 462.485 2.708 50 5 JFBARN O=C(NCc1ccccc1F)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cnccn3)C[C@@H]12 ZINC000169677390 569868662 /nfs/dbraw/zinc/86/86/62/569868662.db2.gz HFTHYNLTXYFXIK-KNQAVFIVSA-N 0 0 462.485 2.708 50 5 JFBARN O=C(C1=C2C(O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2C=CC=NN12)c1cccc([N+](=O)[O-])c1 ZINC000229623809 570040801 /nfs/dbraw/zinc/04/08/01/570040801.db2.gz LULZSCZYNSTKFQ-MANSERQUSA-N 0 0 495.289 2.954 50 5 JFBARN O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N21 ZINC000245256800 570060536 /nfs/dbraw/zinc/06/05/36/570060536.db2.gz SZRLYRBVJAQOAS-ZRGHIBABSA-N 0 0 473.485 2.842 50 5 JFBARN Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCCN21 ZINC000245324878 570064087 /nfs/dbraw/zinc/06/40/87/570064087.db2.gz BJZGBHAJOKWAMJ-YDSTWLSQSA-N 0 0 466.881 2.988 50 5 JFBARN CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@H]2C1 ZINC000245328554 570065938 /nfs/dbraw/zinc/06/59/38/570065938.db2.gz UZDODSAFDFBGJD-AUSIDOKSSA-N 0 0 483.912 2.789 50 5 JFBARN COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248074482 570073586 /nfs/dbraw/zinc/07/35/86/570073586.db2.gz AVUFFTGHFWROBV-GKIGCEAWSA-N 0 0 496.907 2.996 50 5 JFBARN Cc1c([N+](=O)[O-])cccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O ZINC000248094996 570073878 /nfs/dbraw/zinc/07/38/78/570073878.db2.gz HXHJKSAGDAVPCL-JFNLIGNMSA-N 0 0 466.881 2.988 50 5 JFBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000248121631 570074661 /nfs/dbraw/zinc/07/46/61/570074661.db2.gz FKCXLLTVIVGIAX-LONFEIEESA-N 0 0 482.880 2.688 50 5 JFBARN CCOC(=O)C1=C(C)N=c2sc(=Cc3cccs3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000252670887 570092330 /nfs/dbraw/zinc/09/23/30/570092330.db2.gz LYJBOMFOGNLQKC-SFHVURJKSA-N 0 0 455.517 2.768 50 5 JFBARN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)c1=NC(=O)c1ccccc1 ZINC000252677800 570094092 /nfs/dbraw/zinc/09/40/92/570094092.db2.gz ZWJZJMLLAYEYEQ-UHFFFAOYSA-N 0 0 460.490 2.522 50 5 JFBARN