smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccc(Nc2ccccc2)cc1 ZINC000001752575 209339135 /nfs/dbraw/zinc/33/91/35/209339135.db2.gz YPESYJKZTIMYAC-UHFFFAOYSA-N 0 0 378.388 4.991 10 5 GJBERN Cc1cccc(Nc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])c1 ZINC000230093813 206112905 /nfs/dbraw/zinc/11/29/05/206112905.db2.gz SIDVAPORYHBDKR-BMGDILEWSA-N 0 0 393.443 4.572 10 5 GJBERN Cc1cccc(Nc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@@H]4C3=O)cc2[N+](=O)[O-])c1 ZINC000102783286 570863552 /nfs/dbraw/zinc/86/35/52/570863552.db2.gz SIDVAPORYHBDKR-OLMNPRSZSA-N 0 0 393.443 4.572 10 5 GJBERN COc1cc([N+](=O)[O-])ccc1NC(=O)c1c(Cl)ccc(Cl)c1Cl ZINC000006180920 204169847 /nfs/dbraw/zinc/16/98/47/204169847.db2.gz HGEIRLOUQOYZTP-UHFFFAOYSA-N 0 0 375.595 4.816 10 5 GJBERN Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)cc1 ZINC000008562731 204278807 /nfs/dbraw/zinc/27/88/07/204278807.db2.gz XMKTZOIGLRPNBE-MRXNPFEDSA-N 0 0 376.412 4.976 10 5 GJBERN CC(C)(C)OC(=O)N1CCC[C@H](Sc2nc3cc([N+](=O)[O-])ccc3s2)C1 ZINC000091364492 211189604 /nfs/dbraw/zinc/18/96/04/211189604.db2.gz LBLORQZSUDCTSX-LBPRGKRZSA-N 0 0 395.506 4.696 10 5 GJBERN CCc1cc2c(cc1C(=O)Cn1cc([N+](=O)[O-])nc1C)C(C)(C)CCC2(C)C ZINC000001032471 209289932 /nfs/dbraw/zinc/28/99/32/209289932.db2.gz RZUJGNRYKHDLIQ-UHFFFAOYSA-N 0 0 383.492 4.894 10 5 GJBERN C[C@]12C[C@H](CC(C)(C)C1)N(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C2 ZINC000004299903 204036690 /nfs/dbraw/zinc/03/66/90/204036690.db2.gz LYMLVKGSIPSIKF-ZBEGNZNMSA-N 0 0 387.358 4.927 10 5 GJBERN Cc1ccc2c(c1)N(Cc1ccccc1)C(=O)CC(c1ccc([N+](=O)[O-])cc1)=N2 ZINC000100898287 211392525 /nfs/dbraw/zinc/39/25/25/211392525.db2.gz GOKOKURFRMNJCT-UHFFFAOYSA-N 0 0 385.423 4.961 10 5 GJBERN O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@@H]1CC[C@H]3O1 ZINC000018183490 518202458 /nfs/dbraw/zinc/20/24/58/518202458.db2.gz OTPNDVKVEAIXTI-IYBDPMFKSA-N 0 0 393.402 4.607 10 5 in-vivo GJBERN CCOC(=O)c1c(NC(=O)CC(C)C)sc(C)c1-c1ccc([N+](=O)[O-])cc1 ZINC000001927320 209342680 /nfs/dbraw/zinc/34/26/80/209342680.db2.gz USFDAWSSBWYZPQ-UHFFFAOYSA-N 0 0 390.461 4.793 10 5 GJBERN Cc1ccc(NC(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(C)c1 ZINC000040883994 205073900 /nfs/dbraw/zinc/07/39/00/205073900.db2.gz AKJZEDXXYLPJGC-UHFFFAOYSA-N 0 0 390.395 4.683 10 5 GJBERN O=C(c1cccc(Br)c1)c1cc2c(ccc3ccccc32)oc1=O ZINC000040950802 205076096 /nfs/dbraw/zinc/07/60/96/205076096.db2.gz GROSRHVGIFUQIL-UHFFFAOYSA-N 0 0 379.209 4.940 10 5 GJBERN O=C1OC(C=Cc2cccc([N+](=O)[O-])c2)=NC1=CNc1ccc2ccccc2c1 ZINC000100481764 211385773 /nfs/dbraw/zinc/38/57/73/211385773.db2.gz YTQRHWNROONRKR-LXBAEQJTSA-N 0 0 385.379 4.670 10 5 GJBERN CC(C)(C)OC(=O)N1CCC[C@H]1CSc1nc2cc([N+](=O)[O-])ccc2s1 ZINC000091362180 211189945 /nfs/dbraw/zinc/18/99/45/211189945.db2.gz YCAWAKHLYNUNQP-LBPRGKRZSA-N 0 0 395.506 4.696 10 5 GJBERN Cc1ccc(C)c(NC(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000040883990 205073958 /nfs/dbraw/zinc/07/39/58/205073958.db2.gz FPAFPQJRMNGPIZ-UHFFFAOYSA-N 0 0 390.395 4.683 10 5 GJBERN CCOc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc([N+](=O)[O-])s2)cc1 ZINC000002744876 209381327 /nfs/dbraw/zinc/38/13/27/209381327.db2.gz ZGDZAXKBQFMSFX-LJQANCHMSA-N 0 0 395.440 4.826 10 5 GJBERN CCCCC(=O)Nc1scc(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCC ZINC000001906311 209342318 /nfs/dbraw/zinc/34/23/18/209342318.db2.gz UITDTRXLYHAOGS-UHFFFAOYSA-N 0 0 376.434 4.629 10 5 GJBERN CCOC(=O)c1c(NC(=O)C=C(C)C)sc(C)c1-c1ccc([N+](=O)[O-])cc1 ZINC000001973785 203923760 /nfs/dbraw/zinc/92/37/60/203923760.db2.gz LPSARXWTRNIYQX-UHFFFAOYSA-N 0 0 388.445 4.713 10 5 GJBERN C[C@@]12C[C@@H](CC(C)(C)C1)N(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C2 ZINC000004299904 204036702 /nfs/dbraw/zinc/03/67/02/204036702.db2.gz LYMLVKGSIPSIKF-BDJLRTHQSA-N 0 0 387.358 4.927 10 5 GJBERN CC(C)(C)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000005839525 204152565 /nfs/dbraw/zinc/15/25/65/204152565.db2.gz JPHHZNXPPBVLCF-UHFFFAOYSA-N 0 0 378.222 4.874 10 5 GJBERN CCN(CC)c1nc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2c(OC)cccc21 ZINC000005453972 570598685 /nfs/dbraw/zinc/59/86/85/570598685.db2.gz OUVQFBYUUHHVCT-SDNWHVSQSA-N 0 0 378.432 4.563 10 5 GJBERN CCCC(=O)Nc1sc(C)c(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OCC ZINC000001973723 209343266 /nfs/dbraw/zinc/34/32/66/209343266.db2.gz MEDPRQQCYIAXJY-UHFFFAOYSA-N 0 0 376.434 4.547 10 5 GJBERN CCOc1ccc(/C=C/C(=O)Oc2ccc3c(c2)oc(=O)c2ccccc32)cc1 ZINC000005713165 204149365 /nfs/dbraw/zinc/14/93/65/204149365.db2.gz VODGYZRRZDDIDF-NTEUORMPSA-N 0 0 386.403 4.964 10 5 GJBERN O=[N+]([O-])c1cccc(Nc2nc3ccccc3c(NCCc3ccccc3)n2)c1 ZINC000072260975 211082986 /nfs/dbraw/zinc/08/29/86/211082986.db2.gz YWBZLLZLAYNIEN-UHFFFAOYSA-N 0 0 385.427 4.936 10 5 GJBERN CC(C)=CCc1c(O)c2c(O)c3cccc(O)c3[nH]c-2c(CC=C(C)C)c1=O ZINC000004098819 560196245 /nfs/dbraw/zinc/19/62/45/560196245.db2.gz GLXYKTASIIUSRC-UHFFFAOYSA-N 0 0 379.456 4.816 10 5 biogenic,in-vitro GJBERN CCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000001935288 209342477 /nfs/dbraw/zinc/34/24/77/209342477.db2.gz REKNCHYSKQRZQF-LFYBBSHMSA-N 0 0 395.440 4.769 10 5 GJBERN Cc1ccc(-c2ccc(OCC(=O)Nc3ccc(C)cc3[N+](=O)[O-])cc2)cc1 ZINC000005753423 204150295 /nfs/dbraw/zinc/15/02/95/204150295.db2.gz QEDVBUGEVHNCMD-UHFFFAOYSA-N 0 0 376.412 4.896 10 5 GJBERN COc1oc([C@H]2C/C(=C/C(C)=C\c3ccc([N+](=O)[O-])cc3)CO2)c(C)c(=O)c1C ZINC000040848138 212043479 /nfs/dbraw/zinc/04/34/79/212043479.db2.gz GQKXCBCSVYJUMI-WTEJLRIGSA-N 0 0 397.427 4.665 10 5 in-vitro GJBERN COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] ZINC000002521493 203948360 /nfs/dbraw/zinc/94/83/60/203948360.db2.gz AHGMXAFUHVRQAD-UHFFFAOYSA-N 0 0 375.686 4.846 10 5 GJBERN Cc1c(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])sc2nc(-c3ccccc3)cn12 ZINC000040828061 205073367 /nfs/dbraw/zinc/07/33/67/205073367.db2.gz RWANNYJICUAYEG-UHFFFAOYSA-N 0 0 392.440 4.840 10 5 GJBERN Cc1cccc(Nc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@@H]4C3=O)cc2[N+](=O)[O-])c1 ZINC000102783283 570863490 /nfs/dbraw/zinc/86/34/90/570863490.db2.gz SIDVAPORYHBDKR-QGTPRVQTSA-N 0 0 393.443 4.572 10 5 GJBERN Cc1sc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)nc1-c1ccc(C)cc1 ZINC000001959565 209343612 /nfs/dbraw/zinc/34/36/12/209343612.db2.gz XXRQKHMKCWDYFR-DHZHZOJOSA-N 0 0 379.441 4.987 10 5 GJBERN O=[N+]([O-])c1ccc(-c2nnc(Nc3ccc(Br)cc3)s2)cc1 ZINC000028639220 209243342 /nfs/dbraw/zinc/24/33/42/209243342.db2.gz SYYHICDIEOOVDX-UHFFFAOYSA-N 0 0 377.223 4.619 10 5 GJBERN Cc1cccc(C(=O)Nc2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3C)cc2)c1 ZINC000005364301 204127762 /nfs/dbraw/zinc/12/77/62/204127762.db2.gz VZYTVXNRKNYBRA-UHFFFAOYSA-N 0 0 389.411 4.716 10 5 GJBERN O=C(CCCn1c2ccccc2c(=O)c2ccccc21)Nc1ccc(F)cc1F ZINC000006720383 570490381 /nfs/dbraw/zinc/49/03/81/570490381.db2.gz KKOZCWOFJQOLFJ-UHFFFAOYSA-N 0 0 392.405 4.852 10 5 GJBERN O=C(c1ccccc1Br)c1cc2c(ccc3ccccc32)oc1=O ZINC000040950800 205075030 /nfs/dbraw/zinc/07/50/30/205075030.db2.gz VIBAJKIFWAMASG-UHFFFAOYSA-N 0 0 379.209 4.940 10 5 GJBERN COc1ccc([N+](=O)[O-])cc1CN1CCCn2cccc2[C@H]1c1ccc(F)cc1 ZINC000036347645 570629744 /nfs/dbraw/zinc/62/97/44/570629744.db2.gz HRTWLABASAYJCN-JOCHJYFZSA-N 0 0 395.434 4.539 10 5 GJBERN COc1cc([N+](=O)[O-])c(C(=O)OCc2ccccc2)cc1OCc1ccccc1 ZINC000085224144 208100216 /nfs/dbraw/zinc/10/02/16/208100216.db2.gz PIGMVSQKERHIGF-UHFFFAOYSA-N 0 0 393.395 4.539 10 5 GJBERN Cc1cc(Br)cc(C)c1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000006922116 220978209 /nfs/dbraw/zinc/97/82/09/220978209.db2.gz KZQYIXATTMTLDA-UHFFFAOYSA-N 0 0 384.613 4.847 10 5 GJBERN Cc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000001284383 206371340 /nfs/dbraw/zinc/37/13/40/206371340.db2.gz VZWKBUNPLRNPKN-UHFFFAOYSA-N 0 0 388.729 4.593 10 5 GJBERN Cc1nc2cc(NCc3ccc(Br)s3)c([N+](=O)[O-])cc2s1 ZINC000038018860 207256787 /nfs/dbraw/zinc/25/67/87/207256787.db2.gz CYUNPRFIFDWANJ-UHFFFAOYSA-N 0 0 384.280 4.949 10 5 GJBERN CC1(C)CCc2c(c(O)cc3oc4cc(O)c5c(c4c(=O)c32)OC(C)(C)CC5)O1 ZINC000085945801 222325198 /nfs/dbraw/zinc/32/51/98/222325198.db2.gz NAONXHGSDQDBNY-UHFFFAOYSA-N 0 0 396.439 4.565 10 5 biogenic,in-vitro GJBERN CC1(C)CCc2c(O)c3c(cc2O1)oc1cc(O)c2c(c1c3=O)CCC(C)(C)O2 ZINC000014766825 221318130 /nfs/dbraw/zinc/31/81/30/221318130.db2.gz QFURCBFEIGTKCW-UHFFFAOYSA-N 0 0 396.439 4.565 10 5 endogenous,in-man GJBERN COC(=O)C1C(C)=Nc2scc(CC(C)C)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000596933 206308459 /nfs/dbraw/zinc/30/84/59/206308459.db2.gz UTLPUICHKZBRCI-KRWDZBQOSA-N 0 0 386.473 4.859 10 5 GJBERN Cc1ccc(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c(C(C)(C)C)c1 ZINC000005750373 206627767 /nfs/dbraw/zinc/62/77/67/206627767.db2.gz VNBJCNZMDWCZCD-UHFFFAOYSA-N 0 0 399.472 4.828 10 5 GJBERN O=C(Nc1c(Cl)cccc1Cl)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000037974778 207238642 /nfs/dbraw/zinc/23/86/42/207238642.db2.gz CCVPUNCYXRXUQV-UHFFFAOYSA-N 0 0 390.020 4.916 10 5 GJBERN Cc1ccccc1[C@@H](C)N(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000036247684 570580448 /nfs/dbraw/zinc/58/04/48/570580448.db2.gz RLEOZNABNRTBKQ-QGZVFWFLSA-N 0 0 396.468 4.860 10 5 GJBERN Cc1cc(OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)ccc1C(C)C ZINC000005749951 206627575 /nfs/dbraw/zinc/62/75/75/206627575.db2.gz PCPATDMFYGQDEH-UHFFFAOYSA-N 0 0 385.445 4.654 10 5 GJBERN Cc1cc(C)c2nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)cc(C)c2c1 ZINC000006330247 220929692 /nfs/dbraw/zinc/92/96/92/220929692.db2.gz REOGRDGQGSDHJK-UHFFFAOYSA-N 0 0 381.457 4.799 10 5 GJBERN C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1Br ZINC000007651550 221004135 /nfs/dbraw/zinc/00/41/35/221004135.db2.gz PCNJBPWKZGHFIA-VIFPVBQESA-N 0 0 383.629 4.502 10 5 GJBERN Cc1ccc(C)c(-c2csc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000001974293 212261271 /nfs/dbraw/zinc/26/12/71/212261271.db2.gz SBJUNOUZBUEKPB-CMDGGOBGSA-N 0 0 379.441 4.987 10 5 GJBERN CO[C@@H](c1ccccc1)[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000001594374 212250406 /nfs/dbraw/zinc/25/04/06/212250406.db2.gz HSFGBUCHVNVHGV-LEWJYISDSA-N 0 0 377.396 4.881 10 5 GJBERN Cc1ccc(-n2c3ccc4c5c(cc(=O)n4C)c4ccccc4c(cc2=O)c53)cc1 ZINC000001508431 212248139 /nfs/dbraw/zinc/24/81/39/212248139.db2.gz BDXJIVOKCJXZNV-UHFFFAOYSA-N 0 0 390.442 4.895 10 5 GJBERN O=C1O[C@@H](C(=CNc2ccc(Oc3ccccc3)cc2)[N+](=O)[O-])c2ccccc21 ZINC000001397183 212242385 /nfs/dbraw/zinc/24/23/85/212242385.db2.gz FUMVHXULYBNZFV-OKPNHQCWSA-N 0 0 388.379 4.921 10 5 GJBERN Cc1cc2c(cc1C)[N@@+](CCCCS(=O)(=O)[O-])([C@H](C)c1ccccc1)C=N2 ZINC000249707448 717165110 /nfs/dbraw/zinc/16/51/10/717165110.db2.gz QAUSXLMKVNMCCA-WZONZLPQSA-O 0 0 387.525 4.713 10 5 GJBERN CO[C@H](c1ccccc1)[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000001594375 212250736 /nfs/dbraw/zinc/25/07/36/212250736.db2.gz HSFGBUCHVNVHGV-NHCUHLMSSA-N 0 0 377.396 4.881 10 5 GJBERN O=C(Cn1c2ccccc2c(=O)c2cc(Cl)ccc21)Nc1cccc(F)c1 ZINC000006720335 206665579 /nfs/dbraw/zinc/66/55/79/206665579.db2.gz WTJGXUDFYWWKBH-UHFFFAOYSA-N 0 0 380.806 4.586 10 5 GJBERN CC(C)(C)OC(=O)N1CCC(Sc2nc3cc([N+](=O)[O-])ccc3s2)CC1 ZINC000091365883 208118192 /nfs/dbraw/zinc/11/81/92/208118192.db2.gz AWQTUEIJVZBSAS-UHFFFAOYSA-N 0 0 395.506 4.696 10 5 GJBERN Cc1nc(NC(=O)c2ccccc2Cl)sc1Cc1cccc([N+](=O)[O-])c1 ZINC000036639242 221863005 /nfs/dbraw/zinc/86/30/05/221863005.db2.gz BMXGTVGQQIQHTH-UHFFFAOYSA-N 0 0 387.848 4.856 10 5 GJBERN CO[C@@H](c1ccccc1)[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000001594376 212250383 /nfs/dbraw/zinc/25/03/83/212250383.db2.gz HSFGBUCHVNVHGV-SFTDATJTSA-N 0 0 377.396 4.881 10 5 GJBERN CO[C@H](c1ccccc1)[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000001594377 206386909 /nfs/dbraw/zinc/38/69/09/206386909.db2.gz HSFGBUCHVNVHGV-RTWAWAEBSA-N 0 0 377.396 4.881 10 5 GJBERN O=c1c2ccccc2[nH]c2c(Cl)c3c(=O)c4ccccc4[nH]c3c(Cl)c12 ZINC000084403464 208090365 /nfs/dbraw/zinc/09/03/65/208090365.db2.gz UFLLEPHODSEMJD-UHFFFAOYSA-N 0 0 381.218 4.983 10 5 GJBERN CC(C)(C)OC(=O)N1CCC[C@@H](Sc2nc3cc([N+](=O)[O-])ccc3s2)C1 ZINC000091364494 208117904 /nfs/dbraw/zinc/11/79/04/208117904.db2.gz LBLORQZSUDCTSX-GFCCVEGCSA-N 0 0 395.506 4.696 10 5 GJBERN Cc1ccccc1[C@H](C)N(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000036247685 570580409 /nfs/dbraw/zinc/58/04/09/570580409.db2.gz RLEOZNABNRTBKQ-KRWDZBQOSA-N 0 0 396.468 4.860 10 5 GJBERN O=C(Nc1ccc(Cl)cc1)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000040883992 207614468 /nfs/dbraw/zinc/61/44/68/207614468.db2.gz XPPBVFFFVWMIPS-UHFFFAOYSA-N 0 0 396.786 4.720 10 5 GJBERN CC(C)(C)OC(=O)N1CCCC[C@@H]1CSc1nc2cc([N+](=O)[O-])ccc2o1 ZINC000091362168 208117688 /nfs/dbraw/zinc/11/76/88/208117688.db2.gz CVISCZTVZQNISJ-CYBMUJFWSA-N 0 0 393.465 4.618 10 5 GJBERN CC(C)OC(=O)c1ccc(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000014421293 221309700 /nfs/dbraw/zinc/30/97/00/221309700.db2.gz WTLYFYWNYCUCNR-UHFFFAOYSA-N 0 0 394.383 4.672 10 5 GJBERN Cc1cc2c(cc1C)[N@+](CCCCS(=O)(=O)[O-])([C@H](C)c1ccccc1)C=N2 ZINC000249707446 717164890 /nfs/dbraw/zinc/16/48/90/717164890.db2.gz QAUSXLMKVNMCCA-JPYJTQIMSA-O 0 0 387.525 4.713 10 5 GJBERN Cc1cc2c(cc1C)[N@@+](CCCCS(=O)(=O)[O-])([C@@H](C)c1ccccc1)C=N2 ZINC000249707445 717165028 /nfs/dbraw/zinc/16/50/28/717165028.db2.gz QAUSXLMKVNMCCA-FDDCHVKYSA-O 0 0 387.525 4.713 10 5 GJBERN COC(=O)C1C(C)=Nc2scc(CC(C)C)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000838348 212188997 /nfs/dbraw/zinc/18/89/97/212188997.db2.gz UTLPUICHKZBRCI-QGZVFWFLSA-N 0 0 386.473 4.859 10 5 GJBERN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Nc1cccc(Oc2cnccn2)c1 ZINC000024658071 207293794 /nfs/dbraw/zinc/29/37/94/207293794.db2.gz OJABYOBOSGFRCI-UHFFFAOYSA-N 0 0 376.294 4.940 10 5 GJBERN C[C@H](NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1Br ZINC000014425934 221309398 /nfs/dbraw/zinc/30/93/98/221309398.db2.gz ZIEQYCGSDSVFQU-VIFPVBQESA-N 0 0 383.629 4.502 10 5 GJBERN O=[N+]([O-])c1cccc(CNc2ccc(Br)cc2Br)c1 ZINC000035040443 212244842 /nfs/dbraw/zinc/24/48/42/212244842.db2.gz RVTMUPHYIQSMCG-UHFFFAOYSA-N 0 0 386.043 4.732 10 5 GJBERN CC1(C)CC(NC(=O)c2c3ccccc3nc3ccccc32)CC(C)(C)N1O ZINC000014982007 207039262 /nfs/dbraw/zinc/03/92/62/207039262.db2.gz BCYSUZWFZJDIFP-UHFFFAOYSA-N 0 0 377.488 4.529 10 5 GJBERN Cc1cc2c(cc1C)[N@+](CCCCS(=O)(=O)[O-])([C@@H](C)c1ccccc1)C=N2 ZINC000249707447 717165158 /nfs/dbraw/zinc/16/51/58/717165158.db2.gz QAUSXLMKVNMCCA-MBSDFSHPSA-O 0 0 387.525 4.713 10 5 GJBERN CC(C)(C)OC(=O)N1CCCC[C@H]1CSc1nc2cc([N+](=O)[O-])ccc2o1 ZINC000091362169 208115867 /nfs/dbraw/zinc/11/58/67/208115867.db2.gz CVISCZTVZQNISJ-ZDUSSCGKSA-N 0 0 393.465 4.618 10 5 GJBERN COc1ccc([N+](=O)[O-])cc1CN1CCCn2cccc2[C@@H]1c1ccc(F)cc1 ZINC000036347644 570629749 /nfs/dbraw/zinc/62/97/49/570629749.db2.gz HRTWLABASAYJCN-QFIPXVFZSA-N 0 0 395.434 4.539 10 5 GJBERN COc1cc(/C=C/C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC(C)C ZINC000001945524 206394570 /nfs/dbraw/zinc/39/45/70/206394570.db2.gz HDTRCDPUKKVEPM-WEVVVXLNSA-N 0 0 390.823 4.696 10 5 GJBERN CC(C)(C)OC(=O)N1CC[C@H](CSc2nc3cc([N+](=O)[O-])ccc3s2)C1 ZINC000091364501 526421148 /nfs/dbraw/zinc/42/11/48/526421148.db2.gz HLCSQCWVOYXPFO-NSHDSACASA-N 0 0 395.506 4.554 10 5 GJBERN Cc1cccc(Nc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])c1 ZINC000104798340 570905454 /nfs/dbraw/zinc/90/54/54/570905454.db2.gz SIDVAPORYHBDKR-ZTFGCOKTSA-N 0 0 393.443 4.572 10 5 GJBERN