smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1 ZINC000004543134 210218152 /nfs/dbraw/zinc/21/81/52/210218152.db2.gz OXZWFOOCQQPOBR-UHFFFAOYSA-N 1 0 347.802 3.457 50 5 EGBARO Cc1ccc([C@H](CNC(=O)c2cccc([N+](=O)[O-])c2C)[NH+](C)C)cc1 ZINC000010328863 453285812 /nfs/dbraw/zinc/28/58/12/453285812.db2.gz VEAJFEFLVOROHP-SFHVURJKSA-N 1 0 341.411 3.244 50 5 EGBARO [NH2+]=C1Nc2nc3ccccc3n2[C@H](C=Cc2cccc([N+](=O)[O-])c2)N1 ZINC000575442902 548087091 /nfs/dbraw/zinc/08/70/91/548087091.db2.gz RRIBLDSIHHJSME-XVJNWHFHSA-N 1 0 334.339 3.106 50 5 EGBARO O=[N+]([O-])c1ccc(/C(=C/c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)o1 ZINC000025539267 202133604 /nfs/dbraw/zinc/13/36/04/202133604.db2.gz JYAIMYZFIQGKSO-QINSGFPZSA-N 1 0 338.299 3.430 50 5 EGBARO C[C@@H]1CN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC[NH2+]1 ZINC000003998665 452788279 /nfs/dbraw/zinc/78/82/79/452788279.db2.gz HSPWJPJXXCYYMW-CQSZACIVSA-N 1 0 326.400 3.005 50 5 EGBARO NC(=[NH2+])SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000003928342 452788234 /nfs/dbraw/zinc/78/82/34/452788234.db2.gz UMJUNUMSJDTYTM-UHFFFAOYSA-N 1 0 331.397 3.343 50 5 aggregator,in-vitro EGBARO C[C@H]1CN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC[NH2+]1 ZINC000003998666 452788676 /nfs/dbraw/zinc/78/86/76/452788676.db2.gz HSPWJPJXXCYYMW-AWEZNQCLSA-N 1 0 326.400 3.005 50 5 EGBARO O=[N+]([O-])c1cc(Br)ccc1OCC[C@@H]1CCC[NH2+]C1 ZINC000042771375 454025293 /nfs/dbraw/zinc/02/52/93/454025293.db2.gz JNJUYJIQWGJUJM-JTQLQIEISA-N 1 0 329.194 3.126 50 5 EGBARO Cc1ccc([C@H](CNC(=O)c2ccccc2[N+](=O)[O-])[NH+]2CCCC2)o1 ZINC000069391133 454100691 /nfs/dbraw/zinc/10/06/91/454100691.db2.gz SKTGEIWRNOOSBG-INIZCTEOSA-N 1 0 343.383 3.063 50 5 EGBARO C[C@@H]1CC[C@H]2[C@@H](C[N+]3(C)CCCCC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000012865585 207253190 /nfs/dbraw/zinc/25/31/90/207253190.db2.gz ZLIBDEPCMWOFBR-NHGFTMMOSA-N 1 0 348.507 3.142 50 5 biogenic EGBARO C[C@]12CN3C[C@](C)(C1)C[N+](Cc1cccc(Br)c1)(C3)C2 ZINC000019323411 202004116 /nfs/dbraw/zinc/00/41/16/202004116.db2.gz CRIKICXPNRMLGM-XEWABKELSA-N 1 0 336.297 3.469 50 5 EGBARO COc1ccc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1C ZINC000055543848 132195915 /nfs/dbraw/zinc/19/59/15/132195915.db2.gz BPSHCIGKQRWYSH-UHFFFAOYSA-N 1 0 341.411 3.234 50 5 EGBARO COc1cccc2c1-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 ZINC000000174794 452527188 /nfs/dbraw/zinc/52/71/88/452527188.db2.gz LIWPWIJZEAZVBL-AWEZNQCLSA-O 1 0 326.416 3.306 50 5 biogenic EGBARO Cc1cccc(C[NH+]2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1 ZINC000000351162 452568737 /nfs/dbraw/zinc/56/87/37/452568737.db2.gz QJZMKUDXGXQSKE-UHFFFAOYSA-N 1 0 325.412 3.221 50 5 EGBARO CCOC(=O)c1c(N)sc(C[NH+](C)C)c1-c1ccc([N+](=O)[O-])cc1 ZINC000003098243 452741863 /nfs/dbraw/zinc/74/18/63/452741863.db2.gz WTXMOYVCVJAYOI-UHFFFAOYSA-N 1 0 349.412 3.144 50 5 EGBARO Cc1cccc(OCC(=O)OC[C@H]2CCC[N@+]3(C)CCCC[C@@H]23)c1 ZINC000253487510 455850757 /nfs/dbraw/zinc/85/07/57/455850757.db2.gz LGLFLWYTGMHRCZ-LMNJBCLMSA-N 1 0 332.464 3.326 50 5 EGBARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)c1ccc([N+](=O)[O-])cc1 ZINC000016955863 201983052 /nfs/dbraw/zinc/98/30/52/201983052.db2.gz IVYJRYJXGGNZGQ-UHFFFAOYSA-N 1 0 348.382 3.180 50 5 EGBARO CC1(C)C(c2ccccc2)[N+](=O)[C@@H](c2cccc([N+](=O)[O-])c2)N1O ZINC000001296631 278183743 /nfs/dbraw/zinc/18/37/43/278183743.db2.gz DLSNOHLXYLDSDI-MRXNPFEDSA-N 1 0 327.340 3.076 50 5 EGBARO COc1cc2c(cc1OC)[C@H](Cc1ccc(O)cc1)[N+](C)(C)CC2 ZINC000000338169 452566950 /nfs/dbraw/zinc/56/69/50/452566950.db2.gz XQYXXQQJMLGSBS-SFHVURJKSA-O 1 0 328.432 3.326 50 5 biogenic,in-vitro EGBARO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@H+](C)Cc1ccccc1 ZINC000002735108 452719428 /nfs/dbraw/zinc/71/94/28/452719428.db2.gz ZTYXHAXLMISSDS-UHFFFAOYSA-N 1 0 343.383 3.064 50 5 EGBARO O=C([C@@H]1CCC[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCCCCC1 ZINC000054991959 453955343 /nfs/dbraw/zinc/95/53/43/453955343.db2.gz UWUPNYRXVDINFS-QGZVFWFLSA-N 1 0 345.443 3.209 50 5 EGBARO CCOc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)[NH2+]CC2 ZINC000020506819 202046264 /nfs/dbraw/zinc/04/62/64/202046264.db2.gz SMCRTHWPOSSCKG-GOSISDBHSA-N 1 0 328.368 3.237 50 5 EGBARO O=c1c2ccccc2n(C[C@H](O)C[NH+]2CCCCC2)c2ccccc12 ZINC000004728916 452814215 /nfs/dbraw/zinc/81/42/15/452814215.db2.gz MWGWSCYABKNBMU-MRXNPFEDSA-N 1 0 336.435 3.002 50 5 EGBARO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](C=Cc2cccc([N+](=O)[O-])c2)N1 ZINC000575442901 548086959 /nfs/dbraw/zinc/08/69/59/548086959.db2.gz RRIBLDSIHHJSME-HVHJFMEUSA-N 1 0 334.339 3.106 50 5 EGBARO CC[N+](C)(CC)CC[C@H](C)OC(=O)c1ccc(Br)o1 ZINC000001999353 201523359 /nfs/dbraw/zinc/52/33/59/201523359.db2.gz BARVHWUQZBZQAP-NSHDSACASA-N 1 0 333.246 3.464 50 5 in-man EGBARO CC1(C)CC(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC(C)(C)[NH2+]1 ZINC000004953137 452828098 /nfs/dbraw/zinc/82/80/98/452828098.db2.gz WPWGMBHDOBPVLD-UHFFFAOYSA-N 1 0 339.823 3.287 50 5 EGBARO Cc1ccc([C@@H](CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)[NH+](C)C)cc1 ZINC000010328867 211164333 /nfs/dbraw/zinc/16/43/33/211164333.db2.gz VSWSTXLLDKKNDJ-GOSISDBHSA-N 1 0 341.411 3.244 50 5 EGBARO Cc1ccc([C@@H](CNC(=O)c2cccc([N+](=O)[O-])c2C)[NH+](C)C)cc1 ZINC000010328858 211163785 /nfs/dbraw/zinc/16/37/85/211163785.db2.gz VEAJFEFLVOROHP-GOSISDBHSA-N 1 0 341.411 3.244 50 5 EGBARO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c2ncccc12 ZINC000056918737 132198282 /nfs/dbraw/zinc/19/82/82/132198282.db2.gz ILPJQNPNRKFPRX-UHFFFAOYSA-N 1 0 348.406 3.465 50 5 EGBARO Cc1cc(C(=O)NC[C@H](c2ccc(F)cc2)[NH+](C)C)ccc1[N+](=O)[O-] ZINC000010329568 211163894 /nfs/dbraw/zinc/16/38/94/211163894.db2.gz UOGOXJHMIZBSEA-QGZVFWFLSA-N 1 0 345.374 3.075 50 5 EGBARO COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)[N+](C)(C)CC2 ZINC000000338168 452566705 /nfs/dbraw/zinc/56/67/05/452566705.db2.gz XQYXXQQJMLGSBS-GOSISDBHSA-O 1 0 328.432 3.326 50 5 biogenic,in-vitro EGBARO CCN(CC)C(=O)[C@@H]1CCC[N@H+](C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000004989168 452830727 /nfs/dbraw/zinc/83/07/27/452830727.db2.gz QYQPCTATNIOOLD-PYUISTEWSA-N 1 0 345.443 3.188 50 5 EGBARO COc1ccc(C(=O)OC[C@@H]2CCC[N@@+]3(C)CCCC[C@@H]23)c(OC)c1 ZINC000245296664 536781404 /nfs/dbraw/zinc/78/14/04/536781404.db2.gz NTAGDDRMEQJRBZ-UQASEVPWSA-N 1 0 348.463 3.270 50 5 biogenic EGBARO O=c1c2ccccc2n(C[C@@H](O)C[NH+]2CCCCC2)c2ccccc12 ZINC000004728917 210262347 /nfs/dbraw/zinc/26/23/47/210262347.db2.gz MWGWSCYABKNBMU-INIZCTEOSA-N 1 0 336.435 3.002 50 5 EGBARO O=C(C[NH2+]Cc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000052537592 214133007 /nfs/dbraw/zinc/13/30/07/214133007.db2.gz ZBEOWQKXSNABAO-UHFFFAOYSA-N 1 0 337.738 3.116 50 5 EGBARO Cc1ccc([C@@H](CNC(=O)c2ccccc2[N+](=O)[O-])[NH+]2CCCC2)o1 ZINC000069391131 215398606 /nfs/dbraw/zinc/39/86/06/215398606.db2.gz SKTGEIWRNOOSBG-MRXNPFEDSA-N 1 0 343.383 3.063 50 5 EGBARO COc1cc(C[NH2+]CCc2ccccc2F)c([N+](=O)[O-])cc1OC ZINC000019720783 212058109 /nfs/dbraw/zinc/05/81/09/212058109.db2.gz JVCJRTOGRLYVNI-UHFFFAOYSA-N 1 0 334.347 3.083 50 5 EGBARO Cc1cccc(C[NH+]2CCN(Cc3ccccc3[N+](=O)[O-])CC2)c1 ZINC000000121063 452513885 /nfs/dbraw/zinc/51/38/85/452513885.db2.gz FRTKZIWMXSDEOR-UHFFFAOYSA-N 1 0 325.412 3.221 50 5 EGBARO Cc1ccc(C[NH+]2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000000285274 452553915 /nfs/dbraw/zinc/55/39/15/452553915.db2.gz VRKMESPZHKEPLQ-UHFFFAOYSA-N 1 0 325.412 3.221 50 5 EGBARO COc1cc(OC)cc(C(=O)OC[C@@H]2CCC[N@@+]3(C)CCCC[C@H]23)c1 ZINC000252441167 455804390 /nfs/dbraw/zinc/80/43/90/455804390.db2.gz ITEJUBDFZZCTNJ-NYSBEXSLSA-N 1 0 348.463 3.270 50 5 biogenic EGBARO CC(C)(C)OC(=O)N1CCC([NH2+]Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000067800505 215215396 /nfs/dbraw/zinc/21/53/96/215215396.db2.gz RTIBQAOOWYHPKH-UHFFFAOYSA-N 1 0 335.404 3.084 50 5 EGBARO COc1ccc(Cl)cc1C[NH2+]CCNc1ccc([N+](=O)[O-])cc1 ZINC000007275950 258052927 /nfs/dbraw/zinc/05/29/27/258052927.db2.gz DYRQYKPKUDZKMF-UHFFFAOYSA-N 1 0 335.791 3.459 50 5 EGBARO O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NCc1ccc(Cl)cc1 ZINC000004608369 135665007 /nfs/dbraw/zinc/66/50/07/135665007.db2.gz AARDSTBEQZRSQU-UHFFFAOYSA-N 1 0 346.818 3.270 50 5 EGBARO Cc1c(C(=O)NC[C@@H](c2ccc(F)cc2)[NH+](C)C)cccc1[N+](=O)[O-] ZINC000010329551 280215039 /nfs/dbraw/zinc/21/50/39/280215039.db2.gz UTIPKWJGNLNBDS-KRWDZBQOSA-N 1 0 345.374 3.075 50 5 EGBARO CC[N+](C)(CC)CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1 ZINC000001812123 452678549 /nfs/dbraw/zinc/67/85/49/452678549.db2.gz GFRUPHOKLBPHTQ-NRFANRHFSA-N 1 0 348.507 3.484 50 5 world EGBARO O=C(C[NH2+]Cc1cccc2ccccc21)Nc1ccccc1[N+](=O)[O-] ZINC000052537579 214132306 /nfs/dbraw/zinc/13/23/06/214132306.db2.gz HUWKAHSNBYHOCY-UHFFFAOYSA-N 1 0 335.363 3.476 50 5 EGBARO CC1(C)CC(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC(C)(C)[NH2+]1 ZINC000004722463 210259858 /nfs/dbraw/zinc/25/98/58/210259858.db2.gz RCTUMQGHDYRGHA-UHFFFAOYSA-N 1 0 339.823 3.287 50 5 EGBARO C[C@](O)(c1ccc(F)cc1)[C@H](C[N+]1(C)CCOCC1)c1ccccc1 ZINC000001294545 452651672 /nfs/dbraw/zinc/65/16/72/452651672.db2.gz COQJAMBTGZLLDU-RTWAWAEBSA-N 1 0 344.450 3.294 50 5 EGBARO C[C@H](C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)c1ccc([N+](=O)[O-])cc1 ZINC000004978674 210346293 /nfs/dbraw/zinc/34/62/93/210346293.db2.gz YZJUUVOUHDUHMZ-LBPRGKRZSA-N 1 0 333.432 3.124 50 5 EGBARO COc1ccc(CC[N@H+](C)Cc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000019606577 212051217 /nfs/dbraw/zinc/05/12/17/212051217.db2.gz JITMSHNCRCKIPJ-UHFFFAOYSA-N 1 0 330.384 3.287 50 5 EGBARO O=[N+]([O-])c1ccccc1/C=C/CN1CC[NH+](Cc2ccccc2)CC1 ZINC000004988817 210351130 /nfs/dbraw/zinc/35/11/30/210351130.db2.gz DIOKNSHDRPZBKK-UXBLZVDNSA-N 1 0 337.423 3.426 50 5 EGBARO O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)cc1 ZINC000000032385 257870718 /nfs/dbraw/zinc/87/07/18/257870718.db2.gz OKSAOJFKBVENLE-UHFFFAOYSA-N 1 0 344.354 3.119 50 5 EGBARO CCCC[N@@+]1(C)CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c3c(ccc2OC)C1 ZINC000252441199 278740020 /nfs/dbraw/zinc/74/00/20/278740020.db2.gz JZDSVQZNQHDBEN-DBXVSBKESA-N 1 0 344.475 3.165 50 5 biogenic EGBARO COc1ccc(CC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000407947257 457556289 /nfs/dbraw/zinc/55/62/89/457556289.db2.gz UEXPMMRJTIOLQW-UHFFFAOYSA-N 1 0 345.419 3.431 50 5 EGBARO C[NH+]1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 ZINC000004687384 452813307 /nfs/dbraw/zinc/81/33/07/452813307.db2.gz DVVLFHJJRRSZPW-UHFFFAOYSA-N 1 0 340.427 3.001 50 5 EGBARO COc1ccc(C(=O)OC[C@@H]2CCC[N@@+]3(C)CCCC[C@H]23)c(OC)c1 ZINC000245296663 536781097 /nfs/dbraw/zinc/78/10/97/536781097.db2.gz NTAGDDRMEQJRBZ-RRMPHLOHSA-N 1 0 348.463 3.270 50 5 biogenic EGBARO Cc1ccc(NC(=O)c2ccc(NCC[NH3+])c([N+](=O)[O-])c2)cc1Cl ZINC000004706841 210255372 /nfs/dbraw/zinc/25/53/72/210255372.db2.gz FOWSNFKJHDEAHG-UHFFFAOYSA-N 1 0 348.790 3.180 50 5 aggregator EGBARO Cc1ccccc1C[NH+]1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000000285273 452554038 /nfs/dbraw/zinc/55/40/38/452554038.db2.gz WGPDTSIPHAMUKM-UHFFFAOYSA-N 1 0 325.412 3.221 50 5 EGBARO C[C@](O)(c1ccc(F)cc1)[C@@H](C[N+]1(C)CCOCC1)c1ccccc1 ZINC000001294543 452650829 /nfs/dbraw/zinc/65/08/29/452650829.db2.gz COQJAMBTGZLLDU-SFTDATJTSA-N 1 0 344.450 3.294 50 5 EGBARO COc1cccc2c1-c1c(O)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3 ZINC000000174795 452526495 /nfs/dbraw/zinc/52/64/95/452526495.db2.gz LIWPWIJZEAZVBL-CQSZACIVSA-O 1 0 326.416 3.306 50 5 EGBARO O=[N+]([O-])c1ccc(N2CC[NH+](CCCc3ccccc3)CC2)cc1 ZINC000006896609 453004554 /nfs/dbraw/zinc/00/45/54/453004554.db2.gz BZKSOXIUOUKWQF-UHFFFAOYSA-N 1 0 325.412 3.350 50 5 EGBARO COc1cc2c(cc1O)C[C@@H]1c3c(cc(OC)c(O)c3-2)CC[N+]1(C)C ZINC000002007969 560185426 /nfs/dbraw/zinc/18/54/26/560185426.db2.gz ZDVDVLRYVOZWMP-CQSZACIVSA-O 1 0 342.415 3.012 50 5 biogenic,in-vitro EGBARO CC(C)(C)c1ccc(CC[C@@H]2OC[C@@H](C[N+]3(C)CCOCC3)O2)cc1 ZINC000000202494 209482527 /nfs/dbraw/zinc/48/25/27/209482527.db2.gz XGSOAQKWLVYPTJ-WOJBJXKFSA-N 1 0 348.507 3.135 50 5 EGBARO O=[N+]([O-])c1ccc(/C=C(/c2ccc([N+](=O)[O-])o2)[n+]2ccccc2)o1 ZINC000025539280 212487524 /nfs/dbraw/zinc/48/75/24/212487524.db2.gz YOGRNHFHXCFWIU-BENRWUELSA-N 1 0 328.260 3.023 50 5 EGBARO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc3c(c2)OCO3)c(Cl)c1 ZINC000016431127 211902372 /nfs/dbraw/zinc/90/23/72/211902372.db2.gz NPKBGPUONZCOBO-UHFFFAOYSA-N 1 0 349.774 3.179 50 5 EGBARO Cc1ccccc1C[NH+]1CCN(Cc2ccccc2[N+](=O)[O-])CC1 ZINC000004170497 210138673 /nfs/dbraw/zinc/13/86/73/210138673.db2.gz BSTQATVFOQBPGD-UHFFFAOYSA-N 1 0 325.412 3.221 50 5 EGBARO O=[N+]([O-])c1cc(Br)ccc1OCC[C@H]1CCCC[NH2+]1 ZINC000042771386 454024740 /nfs/dbraw/zinc/02/47/40/454024740.db2.gz PIHVQFFKYDIYJX-LLVKDONJSA-N 1 0 329.194 3.268 50 5 EGBARO COc1ccc(C(=O)OC[C@@H]2CCC[N@+]3(C)CCCC[C@H]23)c(OC)c1 ZINC000245296662 201152539 /nfs/dbraw/zinc/15/25/39/201152539.db2.gz NTAGDDRMEQJRBZ-KLHJMIIUSA-N 1 0 348.463 3.270 50 5 biogenic EGBARO [NH3+]CCCNc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000005050350 452833807 /nfs/dbraw/zinc/83/38/07/452833807.db2.gz ZTLIIHBKOLAKDF-UHFFFAOYSA-N 1 0 348.790 3.261 50 5 EGBARO CC(C)(C)OC(=O)N1CCC([NH2+]Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000041701520 453976223 /nfs/dbraw/zinc/97/62/23/453976223.db2.gz WFMWLMWCLRIPBN-UHFFFAOYSA-N 1 0 335.404 3.084 50 5 EGBARO CCCC[N@+]1(C)CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c3c(ccc2OC)C1 ZINC000252441200 455804544 /nfs/dbraw/zinc/80/45/44/455804544.db2.gz JZDSVQZNQHDBEN-KCOOCBJMSA-N 1 0 344.475 3.165 50 5 biogenic EGBARO C[C@@H]1CC[C@@H]2[C@@H](C[N+]3(C)CCCCC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000229864177 456131170 /nfs/dbraw/zinc/13/11/70/456131170.db2.gz ZLIBDEPCMWOFBR-VGNQVZLZSA-N 1 0 348.507 3.142 50 5 EGBARO C[C@@](O)(c1ccc(F)cc1)[C@H](C[N+]1(C)CCOCC1)c1ccccc1 ZINC000001294544 452650995 /nfs/dbraw/zinc/65/09/95/452650995.db2.gz COQJAMBTGZLLDU-NHCUHLMSSA-N 1 0 344.450 3.294 50 5 EGBARO C[NH+](C)CCNc1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21 ZINC000000547778 452620225 /nfs/dbraw/zinc/62/02/25/452620225.db2.gz UZOHKMXPHIKXIP-UHFFFAOYSA-N 1 0 337.383 3.179 50 5 EGBARO CN1CCC([N@H+](C)Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 ZINC000004985721 452830605 /nfs/dbraw/zinc/83/06/05/452830605.db2.gz ASUCIABPQJDWAU-UHFFFAOYSA-N 1 0 329.400 3.381 50 5 EGBARO C[C@]12CN3C[C@](C)(C1)C[N+](Cc1ccccc1Br)(C3)C2 ZINC000019323408 202004739 /nfs/dbraw/zinc/00/47/39/202004739.db2.gz JHXZDJOIVYQPQO-XEWABKELSA-N 1 0 336.297 3.469 50 5 EGBARO O=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](C2CCCCCC2)CC1 ZINC000004700149 452813036 /nfs/dbraw/zinc/81/30/36/452813036.db2.gz VCXWPSCAHFKZMO-UHFFFAOYSA-N 1 0 331.416 3.075 50 5 EGBARO O=[N+]([O-])c1cc(Br)ccc1OCC[C@H]1CCC[NH2+]C1 ZINC000042771378 202501739 /nfs/dbraw/zinc/50/17/39/202501739.db2.gz JNJUYJIQWGJUJM-SNVBAGLBSA-N 1 0 329.194 3.126 50 5 EGBARO O=[N+]([O-])c1cccc(CN2CCN(Cc3ccccc3F)CC2)c1 ZINC000000169372 452524754 /nfs/dbraw/zinc/52/47/54/452524754.db2.gz MTGOCCIVIUVBRZ-UHFFFAOYSA-N 1 0 329.375 3.052 50 5 EGBARO COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3 ZINC000000519824 452612110 /nfs/dbraw/zinc/61/21/10/452612110.db2.gz YLRXAIKMLINXQY-CYBMUJFWSA-O 1 0 342.415 3.012 50 5 biogenic,in-vitro EGBARO C[C@@H]1CC[C@H]2[C@H](C[N+]3(C)CCCCC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000004073586 452793226 /nfs/dbraw/zinc/79/32/26/452793226.db2.gz ZLIBDEPCMWOFBR-WHCUZVCWSA-N 1 0 348.507 3.142 50 5 biogenic EGBARO COc1cc(OC)cc(C(=O)OC[C@@H]2CCC[N@+]3(C)CCCC[C@H]23)c1 ZINC000252441166 455804615 /nfs/dbraw/zinc/80/46/15/455804615.db2.gz ITEJUBDFZZCTNJ-DLVCFXQMSA-N 1 0 348.463 3.270 50 5 biogenic EGBARO C[C@@](O)(c1ccc(F)cc1)[C@@H](C[N+]1(C)CCOCC1)c1ccccc1 ZINC000001294542 452651611 /nfs/dbraw/zinc/65/16/11/452651611.db2.gz COQJAMBTGZLLDU-LEWJYISDSA-N 1 0 344.450 3.294 50 5 EGBARO C[C@H](Nc1cc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000004562384 452808265 /nfs/dbraw/zinc/80/82/65/452808265.db2.gz JQUVGLLRFOSZIX-AWEZNQCLSA-N 1 0 326.400 3.178 50 5 aggregator EGBARO Cc1c(C(=O)NC[C@H](c2ccc(F)cc2)[NH+](C)C)cccc1[N+](=O)[O-] ZINC000010329553 453285208 /nfs/dbraw/zinc/28/52/08/453285208.db2.gz UTIPKWJGNLNBDS-QGZVFWFLSA-N 1 0 345.374 3.075 50 5 EGBARO O=C([C@H]1CCC[N@@H+](Cc2cccc([N+](=O)[O-])c2)C1)N1CCCCCC1 ZINC000004745102 210267817 /nfs/dbraw/zinc/26/78/17/210267817.db2.gz AJDZLYNGPYTDNR-KRWDZBQOSA-N 1 0 345.443 3.209 50 5 EGBARO O=[N+]([O-])c1cccc(CN2CC[NH+](CCCc3ccccc3)CC2)c1 ZINC000004703393 210253895 /nfs/dbraw/zinc/25/38/95/210253895.db2.gz AQGMGOPOJDMNMC-UHFFFAOYSA-N 1 0 339.439 3.345 50 5 EGBARO Cc1cc(C(=O)NC[C@@H](c2ccc(F)cc2)[NH+](C)C)ccc1[N+](=O)[O-] ZINC000010329566 211164508 /nfs/dbraw/zinc/16/45/08/211164508.db2.gz UOGOXJHMIZBSEA-KRWDZBQOSA-N 1 0 345.374 3.075 50 5 EGBARO CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CC(C)(C)[NH+](C)C(C)(C)C1 ZINC000000174310 209465087 /nfs/dbraw/zinc/46/50/87/209465087.db2.gz ZYKLPNAJEWNIRY-UHFFFAOYSA-N 1 0 333.432 3.318 50 5 EGBARO CCOc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)[NH2+]CC2 ZINC000020506818 212141056 /nfs/dbraw/zinc/14/10/56/212141056.db2.gz SMCRTHWPOSSCKG-SFHVURJKSA-N 1 0 328.368 3.237 50 5 EGBARO Cc1ccc([C@H](CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)[NH+](C)C)cc1 ZINC000010328869 211164478 /nfs/dbraw/zinc/16/44/78/211164478.db2.gz VSWSTXLLDKKNDJ-SFHVURJKSA-N 1 0 341.411 3.244 50 5 EGBARO O=[N+]([O-])c1ccc(N2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)cc1 ZINC000006667585 452966895 /nfs/dbraw/zinc/96/68/95/452966895.db2.gz VUHXDOHDTMKVQC-FQEVSTJZSA-N 1 0 337.423 3.274 50 5 EGBARO COc1ccc(C(=O)OC[C@@H]2CCC[N@+]3(C)CCCC[C@@H]23)c(OC)c1 ZINC000245296665 536781498 /nfs/dbraw/zinc/78/14/98/536781498.db2.gz NTAGDDRMEQJRBZ-XERREHJYSA-N 1 0 348.463 3.270 50 5 biogenic EGBARO CC(C)(C)c1ccc(CC[C@H]2OC[C@H](C[N+]3(C)CCOCC3)O2)cc1 ZINC000000202498 209481886 /nfs/dbraw/zinc/48/18/86/209481886.db2.gz XGSOAQKWLVYPTJ-PMACEKPBSA-N 1 0 348.507 3.135 50 5 EGBARO O=[N+]([O-])c1cc2c(cc1C[NH2+]CCc1c[nH]c3ccccc13)OCO2 ZINC000023634541 212385993 /nfs/dbraw/zinc/38/59/93/212385993.db2.gz LMQGXMTZMMAZSP-UHFFFAOYSA-N 1 0 339.351 3.137 50 5 EGBARO C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3 ZINC000000000706 452492151 /nfs/dbraw/zinc/49/21/51/452492151.db2.gz INVGWHRKADIJHF-UHFFFAOYSA-N 1 0 332.335 3.428 50 5 aggregator,endogenous,in-man EGBARO CC[N+](C)(CC)CC[C@@H](C)OC(=O)c1ccc(Br)o1 ZINC000001999352 452684003 /nfs/dbraw/zinc/68/40/03/452684003.db2.gz BARVHWUQZBZQAP-LLVKDONJSA-N 1 0 333.246 3.464 50 5 in-man EGBARO CC(C)(C)OC(=O)NC1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000039177189 213231293 /nfs/dbraw/zinc/23/12/93/213231293.db2.gz DVMHCFBGNOEPLX-UHFFFAOYSA-N 1 0 335.404 3.084 50 5 EGBARO O=[N+]([O-])c1ccccc1CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000023424932 212377401 /nfs/dbraw/zinc/37/74/01/212377401.db2.gz DENHVMGXLUWONG-UHFFFAOYSA-N 1 0 325.412 3.349 50 5 EGBARO COc1cc2c(cc1OC)[C@@H](Cc1ccccc1[N+](=O)[O-])[N@H+](C)CC2 ZINC000002172581 258049493 /nfs/dbraw/zinc/04/94/93/258049493.db2.gz XEZXULDMQFMWKQ-QGZVFWFLSA-N 1 0 342.395 3.384 50 5 EGBARO CC(C)(C)c1ccc(CC[C@H]2OC[C@@H](C[N+]3(C)CCOCC3)O2)cc1 ZINC000000202490 452535208 /nfs/dbraw/zinc/53/52/08/452535208.db2.gz XGSOAQKWLVYPTJ-UXHICEINSA-N 1 0 348.507 3.135 50 5 EGBARO CC(C)(C)OC(=O)N1CCC([NH2+]Cc2ccccc2[N+](=O)[O-])CC1 ZINC000039378938 213235375 /nfs/dbraw/zinc/23/53/75/213235375.db2.gz VKDSQWXGRAQKGY-UHFFFAOYSA-N 1 0 335.404 3.084 50 5 EGBARO CC[N+](C)(CC)CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000001812122 281354368 /nfs/dbraw/zinc/35/43/68/281354368.db2.gz GFRUPHOKLBPHTQ-OAQYLSRUSA-N 1 0 348.507 3.484 50 5 world EGBARO CCc1ccc(C[NH+]2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000004170372 210137996 /nfs/dbraw/zinc/13/79/96/210137996.db2.gz AUIIIQSXZWTVAK-UHFFFAOYSA-N 1 0 339.439 3.475 50 5 EGBARO O=C(Cn1ccc(=[NH+]Cc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000000281356 452551708 /nfs/dbraw/zinc/55/17/08/452551708.db2.gz RAHVTBWMVISYPC-UHFFFAOYSA-N 1 0 347.374 3.380 50 5 EGBARO CCN(CC)C(=O)[C@H]1CCC[N@H+](C/C=C/c2ccccc2[N+](=O)[O-])C1 ZINC000004989169 452830540 /nfs/dbraw/zinc/83/05/40/452830540.db2.gz QYQPCTATNIOOLD-JEJOPICUSA-N 1 0 345.443 3.188 50 5 EGBARO CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1/C=C(\C)[NH+]1CCCC1 ZINC000051353963 214089783 /nfs/dbraw/zinc/08/97/83/214089783.db2.gz VRYNCHOYSHZQQB-VAWYXSNFSA-N 1 0 345.428 3.489 50 5 EGBARO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3c[nH]c4ccccc34)CC2)cc1 ZINC000055543444 132195581 /nfs/dbraw/zinc/19/55/81/132195581.db2.gz QEOATOUNLDHSQK-UHFFFAOYSA-N 1 0 336.395 3.398 50 5 EGBARO COc1c2c(cc3c1[C@H](CC(=O)C(C)(C)C)[N+](C)(C)CC3)OCO2 ZINC000000486073 452606814 /nfs/dbraw/zinc/60/68/14/452606814.db2.gz DBKCKPNCLZQUHO-ZDUSSCGKSA-N 1 0 334.436 3.103 50 5 biogenic EGBARO O=[N+]([O-])c1ccc(C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1 ZINC000013768668 453487944 /nfs/dbraw/zinc/48/79/44/453487944.db2.gz XIRXETDMVMHYAN-UHFFFAOYSA-N 1 0 338.362 3.484 50 5 EGBARO NC(=[NH2+])SCc1c([N+](=O)[O-])c2ccc(O)cc2n1-c1ccccc1 ZINC000004331908 210173569 /nfs/dbraw/zinc/17/35/69/210173569.db2.gz GZMKVOZNFWIQPM-UHFFFAOYSA-N 1 0 342.380 3.371 50 5 EGBARO O=[N+]([O-])c1cc2c(cc1C[NH2+]CCc1cccc(Cl)c1)OCO2 ZINC000019855982 212076096 /nfs/dbraw/zinc/07/60/96/212076096.db2.gz OMPZWYQUBDUQHQ-UHFFFAOYSA-N 1 0 334.759 3.309 50 5 EGBARO O=C(Nc1ccc([N+](=O)[O-])cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000004750420 210270676 /nfs/dbraw/zinc/27/06/76/210270676.db2.gz PCSNULYNASOKKN-UHFFFAOYSA-N 1 0 332.404 3.077 50 5 EGBARO COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 ZINC000000519823 277997379 /nfs/dbraw/zinc/99/73/79/277997379.db2.gz YLRXAIKMLINXQY-ZDUSSCGKSA-O 1 0 342.415 3.012 50 5 biogenic,in-vitro EGBARO O=C(Nc1ccc(C[NH+]2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000004813895 210285414 /nfs/dbraw/zinc/28/54/14/210285414.db2.gz ISEOCIVMOYMDQB-UHFFFAOYSA-N 1 0 325.368 3.443 50 5 EGBARO O=[n+]1c2ccccc2n(O)c2cc3[nH]c(-c4ccccc4)nc3cc21 ZINC000025576489 453778823 /nfs/dbraw/zinc/77/88/23/453778823.db2.gz GEQQOSKXDFBZOZ-UHFFFAOYSA-N 1 0 329.339 3.490 50 5 EGBARO COC(=O)c1ccc(C[N@+]2(C)CCc3[nH]c4ccccc4c3C2)o1 ZINC000253389809 455836987 /nfs/dbraw/zinc/83/69/87/455836987.db2.gz KXPRPFULQJABTC-NRFANRHFSA-N 1 0 325.388 3.250 50 5 biogenic EGBARO O=C([C@@H]1CCC[N@@H+](Cc2cccc([N+](=O)[O-])c2)C1)N1CCCCCC1 ZINC000004745105 210266857 /nfs/dbraw/zinc/26/68/57/210266857.db2.gz AJDZLYNGPYTDNR-QGZVFWFLSA-N 1 0 345.443 3.209 50 5 EGBARO C[C@@H]1CC[C@@H]2[C@H](C[N+]3(C)CCCCC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000229864191 296665746 /nfs/dbraw/zinc/66/57/46/296665746.db2.gz ZLIBDEPCMWOFBR-IANXBKLKSA-N 1 0 348.507 3.142 50 5 EGBARO O=[N+]([O-])c1cc(Br)ccc1OCC[C@@H]1CCCC[NH2+]1 ZINC000042771382 454025163 /nfs/dbraw/zinc/02/51/63/454025163.db2.gz PIHVQFFKYDIYJX-NSHDSACASA-N 1 0 329.194 3.268 50 5 EGBARO CCc1ccc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000055543472 536176359 /nfs/dbraw/zinc/17/63/59/536176359.db2.gz JRAODWCOMXEVKF-UHFFFAOYSA-N 1 0 325.412 3.479 50 5 EGBARO CCc1ccc(C[NH+]2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000000178605 452528600 /nfs/dbraw/zinc/52/86/00/452528600.db2.gz LYTSMILCFSSBGK-UHFFFAOYSA-N 1 0 339.439 3.475 50 5 EGBARO Cc1ccc(C[NH+]2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000000351214 452568805 /nfs/dbraw/zinc/56/88/05/452568805.db2.gz AXMLGCOEGOYMAR-UHFFFAOYSA-N 1 0 325.412 3.221 50 5 EGBARO COc1c2c(cc3c1[C@@H](CC(=O)C(C)(C)C)[N+](C)(C)CC3)OCO2 ZINC000000486074 452606686 /nfs/dbraw/zinc/60/66/86/452606686.db2.gz DBKCKPNCLZQUHO-CYBMUJFWSA-N 1 0 334.436 3.103 50 5 biogenic EGBARO O=C([C@H]1CCC[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C1)N1CCCCCC1 ZINC000054991957 214263951 /nfs/dbraw/zinc/26/39/51/214263951.db2.gz UWUPNYRXVDINFS-KRWDZBQOSA-N 1 0 345.443 3.209 50 5 EGBARO COc1cc(C[NH2+]CCc2cccc(F)c2)c([N+](=O)[O-])cc1OC ZINC000019643054 212052597 /nfs/dbraw/zinc/05/25/97/212052597.db2.gz JIHGHDKHZDUXQH-UHFFFAOYSA-N 1 0 334.347 3.083 50 5 EGBARO COc1ccc(CC[N@H+](C)Cc2cccc([N+](=O)[O-])c2)cc1OC ZINC000019606762 212051313 /nfs/dbraw/zinc/05/13/13/212051313.db2.gz GKIVJUXVGMWLDN-UHFFFAOYSA-N 1 0 330.384 3.287 50 5 EGBARO C[C@@H](C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)c1ccc([N+](=O)[O-])cc1 ZINC000004978675 210345971 /nfs/dbraw/zinc/34/59/71/210345971.db2.gz YZJUUVOUHDUHMZ-GFCCVEGCSA-N 1 0 333.432 3.124 50 5 EGBARO Cc1cccc(OCC(=O)OC[C@H]2CCC[N@@+]3(C)CCCC[C@@H]23)c1 ZINC000253487511 524724223 /nfs/dbraw/zinc/72/42/23/524724223.db2.gz LGLFLWYTGMHRCZ-SLYNCCJLSA-N 1 0 332.464 3.326 50 5 EGBARO COc1cc2c(cc1OC)[C@H](Cc1ccccc1[N+](=O)[O-])[N@H+](C)CC2 ZINC000002172585 258049550 /nfs/dbraw/zinc/04/95/50/258049550.db2.gz XEZXULDMQFMWKQ-KRWDZBQOSA-N 1 0 342.395 3.384 50 5 EGBARO C[C@@H]1CC[C@@H]2[C@@H](C[N+]3(C)CCCCC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@H]13 ZINC000017207233 296665704 /nfs/dbraw/zinc/66/57/04/296665704.db2.gz ZLIBDEPCMWOFBR-GBWKNCTISA-N 1 0 348.507 3.142 50 5 EGBARO CC(C)(C)c1ccc(CC[C@@H]2OC[C@H](C[N+]3(C)CCOCC3)O2)cc1 ZINC000000202500 452535131 /nfs/dbraw/zinc/53/51/31/452535131.db2.gz XGSOAQKWLVYPTJ-VQTJNVASSA-N 1 0 348.507 3.135 50 5 EGBARO CC[NH+](CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000002030911 452682949 /nfs/dbraw/zinc/68/29/49/452682949.db2.gz NSHMVLOWOAQFTP-UHFFFAOYSA-N 1 0 334.416 3.292 50 5 in-vitro EGBARO COC(=O)c1ccc(C[N@@+]2(C)CCc3[nH]c4ccccc4c3C2)o1 ZINC000253389810 455836958 /nfs/dbraw/zinc/83/69/58/455836958.db2.gz KXPRPFULQJABTC-OAQYLSRUSA-N 1 0 325.388 3.250 50 5 biogenic EGBARO CC1(C)C(c2ccccc2)[N+](=O)[C@H](c2cccc([N+](=O)[O-])c2)N1O ZINC000001296634 275807883 /nfs/dbraw/zinc/80/78/83/275807883.db2.gz DLSNOHLXYLDSDI-INIZCTEOSA-N 1 0 327.340 3.076 50 5 EGBARO Cc1cccc(C[NH+]2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000000351174 452568689 /nfs/dbraw/zinc/56/86/89/452568689.db2.gz AIZNCYQISULHBX-UHFFFAOYSA-N 1 0 325.412 3.221 50 5 EGBARO O=[N+]([O-])c1ccc(CN2CC[NH+](CCCc3ccccc3)CC2)cc1 ZINC000002734776 452718153 /nfs/dbraw/zinc/71/81/53/452718153.db2.gz RAKOBFULBHOLNO-UHFFFAOYSA-N 1 0 339.439 3.345 50 5 EGBARO COc1cc(C[N@H+](C)CCc2ccccc2)c([N+](=O)[O-])cc1OC ZINC000019632782 212052357 /nfs/dbraw/zinc/05/23/57/212052357.db2.gz RHKOYSBGTMNUJW-UHFFFAOYSA-N 1 0 330.384 3.287 50 5 EGBARO C[C@@H]1CC[C@@H]2[C@H](C[N+]3(C)CCCCC3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@H]13 ZINC000009288205 453248038 /nfs/dbraw/zinc/24/80/38/453248038.db2.gz ZLIBDEPCMWOFBR-MMKZJUERSA-N 1 0 348.507 3.142 50 5 EGBARO C[C@]12CN3C[C@](C)(C1)C[N+](Cc1ccc(Br)cc1)(C3)C2 ZINC000019312784 453656436 /nfs/dbraw/zinc/65/64/36/453656436.db2.gz OEWPRDHKECKUKF-XEWABKELSA-N 1 0 336.297 3.469 50 5 EGBARO C[N@H+](CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1 ZINC000021981698 212267172 /nfs/dbraw/zinc/26/71/72/212267172.db2.gz BDCVRCLAXLOSLH-UHFFFAOYSA-N 1 0 345.355 3.056 50 5 in-vitro EGBARO CC1(C)CC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)CC(C)(C)[NH2+]1 ZINC000003904685 210088966 /nfs/dbraw/zinc/08/89/66/210088966.db2.gz OIJBQXGZUNVIRM-UHFFFAOYSA-N 1 0 336.461 3.190 50 5 EGBARO O=[N+]([O-])c1ccc(N2CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)cc1 ZINC000006667586 452967441 /nfs/dbraw/zinc/96/74/41/452967441.db2.gz VUHXDOHDTMKVQC-HXUWFJFHSA-N 1 0 337.423 3.274 50 5 EGBARO O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1cccc([N+](=O)[O-])c1 ZINC000027741629 453820128 /nfs/dbraw/zinc/82/01/28/453820128.db2.gz VUQANMCIRLFCDK-HNNXBMFYSA-N 1 0 345.424 3.223 50 5 EGBARO O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)c1cccc([N+](=O)[O-])c1 ZINC000027741620 453820247 /nfs/dbraw/zinc/82/02/47/453820247.db2.gz VUQANMCIRLFCDK-OAHLLOKOSA-N 1 0 345.424 3.223 50 5 EGBARO CC1(C)CC(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC(C)(C)[NH2+]1 ZINC000004699467 210252468 /nfs/dbraw/zinc/25/24/68/210252468.db2.gz FKCHXRZFKUQAPG-UHFFFAOYSA-N 1 0 339.823 3.287 50 5 EGBARO O=[N+]([O-])c1cc(Br)ccc1OCCC1CC[NH2+]CC1 ZINC000042771371 213532470 /nfs/dbraw/zinc/53/24/70/213532470.db2.gz WGZSMJQVMHDPKK-UHFFFAOYSA-N 1 0 329.194 3.126 50 5 EGBARO Cc1ccccc1C[NH+]1CCN(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000000351212 452568773 /nfs/dbraw/zinc/56/87/73/452568773.db2.gz OCWABPSVVVDUEQ-UHFFFAOYSA-N 1 0 325.412 3.221 50 5 EGBARO C[C@@H](Nc1cc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-])c1ccccc1 ZINC000004562387 452808112 /nfs/dbraw/zinc/80/81/12/452808112.db2.gz JQUVGLLRFOSZIX-CQSZACIVSA-N 1 0 326.400 3.178 50 5 aggregator EGBARO