smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N+]1(C)CC[C@](O)(c2ccc(OC)cc2)[C@H](C(=O)c2ccc(OC)cc2)C1 ZINC000005810402 204152579 /nfs/dbraw/zinc/15/25/79/204152579.db2.gz GLOWQWBIEALYCU-GXBCDIMNSA-N 1 0 384.496 3.261 40 5 GGBBRO Cc1ccc(NC(=O)CN2CCC[N@H+](CC3CCCCC3)CC2)cc1[N+](=O)[O-] ZINC000059424638 205178413 /nfs/dbraw/zinc/17/84/13/205178413.db2.gz CIWCFUBTHLBZAS-UHFFFAOYSA-N 1 0 388.512 3.430 40 5 GGBBRO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)Cc1ccccc1[N+](=O)[O-] ZINC000011554955 570219581 /nfs/dbraw/zinc/21/95/81/570219581.db2.gz HRFUKGGDBJDWSA-UHFFFAOYSA-N 1 0 395.463 3.468 40 5 GGBBRO Cc1cccc(C[NH+]2CCC(NC(=O)COc3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000048356218 570242251 /nfs/dbraw/zinc/24/22/51/570242251.db2.gz VQYCHIZKSGJMPY-UHFFFAOYSA-N 1 0 383.448 3.063 40 5 GGBBRO C[N+]1(C[C@@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCOCC1 ZINC000027666070 570308861 /nfs/dbraw/zinc/30/88/61/570308861.db2.gz QQRMQHYXTNBZKF-GPUVRGFBSA-N 1 0 386.556 3.371 40 5 GGBBRO COc1ccc(C(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)cc1[N+](=O)[O-] ZINC000032763303 570800779 /nfs/dbraw/zinc/80/07/79/570800779.db2.gz ALWWLYZBBPGRHR-OAHLLOKOSA-N 1 0 375.450 3.232 40 5 GGBBRO COc1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)c(OC)c1OC ZINC000008473525 1398833279 /nfs/dbraw/zinc/83/32/79/1398833279.db2.gz NWKBEUIQZBJJCK-UHFFFAOYSA-N 1 0 395.843 3.476 40 5 GGBBRO CC(C)Oc1cccc(C(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)c1 ZINC000020154286 1399343653 /nfs/dbraw/zinc/34/36/53/1399343653.db2.gz URKLCVUBXCCTFO-UHFFFAOYSA-N 1 0 384.436 3.044 40 5 GGBBRO CC(C)c1ccc(OCC(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)cc1 ZINC000020154328 1399343854 /nfs/dbraw/zinc/34/38/54/1399343854.db2.gz KZWDLAILRZTGRE-UHFFFAOYSA-N 1 0 398.463 3.145 40 5 GGBBRO O=C(CN1CCC([NH+]2CCCCC2)CC1)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000057993285 1407767318 /nfs/dbraw/zinc/76/73/18/1407767318.db2.gz OHBFBOMBHDHTCV-UHFFFAOYSA-N 1 0 380.876 3.137 40 5 GGBBRO CN(C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058158894 1407791273 /nfs/dbraw/zinc/79/12/73/1407791273.db2.gz YVDGYOLJMBOWGS-NRFANRHFSA-N 1 0 396.491 3.092 40 5 GGBBRO C[N@@H+]1CCCN(Cc2ccc(CNC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000058168710 1407792421 /nfs/dbraw/zinc/79/24/21/1407792421.db2.gz BJIRZJIBJGKDTL-UHFFFAOYSA-N 1 0 397.479 3.054 40 5 GGBBRO C[NH+]1CCC(Oc2ccc(CNC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000216926327 1433364184 /nfs/dbraw/zinc/36/41/84/1433364184.db2.gz ROKZGXBZYBHAKL-JXMROGBWSA-N 1 0 395.459 3.397 40 5 GGBBRO CC[N+](C)(CC)CCOC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000005469323 206614060 /nfs/dbraw/zinc/61/40/60/206614060.db2.gz KIVHPUOHOJDFDG-UHFFFAOYSA-N 1 0 380.468 3.029 40 5 GGBBRO O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000015360753 207049506 /nfs/dbraw/zinc/04/95/06/207049506.db2.gz KDNMAMVRNLBFNS-UHFFFAOYSA-N 1 0 389.477 3.059 40 5 GGBBRO COc1ccc(C(=O)N2CCC[C@H]([N@@H+]3CCc4ccccc4C3)C2)cc1[N+](=O)[O-] ZINC000408603989 533299502 /nfs/dbraw/zinc/29/95/02/533299502.db2.gz CLXJEKLHKYWTLQ-IBGZPJMESA-N 1 0 395.459 3.266 40 5 GGBBRO O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@H+]3CCCc3ccccc3)n2)c1 ZINC000015674847 560095853 /nfs/dbraw/zinc/09/58/53/560095853.db2.gz OLJXBKLONXAGDA-MOPGFXCFSA-N 1 0 394.431 3.385 40 5 biogenic,in-vitro GGBBRO O=[N+]([O-])c1ccc([C@H](O)CN=C2NC=N[C@@H]3SCC(c4ccccc4)=C23)cc1 ZINC000106934738 570741845 /nfs/dbraw/zinc/74/18/45/570741845.db2.gz WMVAHRNVLNIZOC-QWFCFKBJSA-N 1 0 394.456 3.388 40 5 GGBBRO CC[NH+]1CCC(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000014523875 570905935 /nfs/dbraw/zinc/90/59/35/570905935.db2.gz RHGXUNRXWJRLOZ-UHFFFAOYSA-N 1 0 388.390 3.016 40 5 GGBBRO CCOc1ccc([N+]2=C3CCCCN3[C@](O)(c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000002966396 1398322398 /nfs/dbraw/zinc/32/23/98/1398322398.db2.gz LYAIXYBHUWWBLQ-OAQYLSRUSA-N 1 0 382.440 3.254 40 5 GGBBRO O=[n+]1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)n(O)c2ccccc21 ZINC000025576425 230913797 /nfs/dbraw/zinc/91/37/97/230913797.db2.gz DSGBCWDOZBJNPW-UHFFFAOYSA-N 1 0 381.375 3.433 40 5 GGBBRO CN(C)c1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1[N+](=O)[O-] ZINC000009920333 209318715 /nfs/dbraw/zinc/31/87/15/209318715.db2.gz GOFPWKYGHYULFO-UHFFFAOYSA-N 1 0 382.464 3.187 40 5 GGBBRO CCCCC[NH+](CCCCC)C[C@@H](C)NC(=O)CCn1cc([N+](=O)[O-])cn1 ZINC000006398414 212069844 /nfs/dbraw/zinc/06/98/44/212069844.db2.gz UFUSSAOAZXTAMK-QGZVFWFLSA-N 1 0 381.521 3.369 40 5 GGBBRO Cc1cc(C(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)ccc1[N+](=O)[O-] ZINC000216930371 211746971 /nfs/dbraw/zinc/74/69/71/211746971.db2.gz NNXVLZPHVKSNTD-UHFFFAOYSA-N 1 0 383.448 3.306 40 5 GGBBRO COc1c2c(cc3c1[C@@H](C[C@H](O)[C@@H]1CCOC(C)(C)C1)[N+](C)(C)CC3)OCO2 ZINC000004038605 211527140 /nfs/dbraw/zinc/52/71/40/211527140.db2.gz NDEKLSGDZJXAAG-ZACQAIPSSA-N 1 0 392.516 3.054 40 5 GGBBRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC[N@H+](CC2CCCCC2)CC1 ZINC000048308706 570232239 /nfs/dbraw/zinc/23/22/39/570232239.db2.gz GWDQWRPBBNNQRN-UHFFFAOYSA-N 1 0 395.525 3.180 40 5 GGBBRO COc1ccccc1NC(=O)C1CC[NH+](CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000048367856 570247648 /nfs/dbraw/zinc/24/76/48/570247648.db2.gz WZNJXURHSUOTFZ-UHFFFAOYSA-N 1 0 383.448 3.497 40 5 GGBBRO CCOc1ccc(C(=O)Nc2ccc(N3CC[NH+](CC)CC3)cc2)cc1[N+](=O)[O-] ZINC000006517650 570462759 /nfs/dbraw/zinc/46/27/59/570462759.db2.gz RLRWTMBAOMNFAO-UHFFFAOYSA-N 1 0 398.463 3.388 40 5 GGBBRO CC[NH+]1CCN(Cc2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)CC1 ZINC000032915633 570926963 /nfs/dbraw/zinc/92/69/63/570926963.db2.gz PXYAXMNEYSJIKC-UHFFFAOYSA-N 1 0 382.464 3.293 40 5 GGBBRO O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1cccc(C[NH+]2CCCCC2)c1 ZINC000224664155 570940804 /nfs/dbraw/zinc/94/08/04/570940804.db2.gz YPQODNOLZAKOIL-UHFFFAOYSA-N 1 0 389.477 3.059 40 5 GGBBRO Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NC[C@H](c1ccco1)N1CCCCC1 ZINC000045797325 570996744 /nfs/dbraw/zinc/99/67/44/570996744.db2.gz XZNGOPGYSKVRNI-MRXNPFEDSA-N 1 0 393.465 3.002 40 5 GGBBRO O=C(Nc1ccccc1)[C@@H]1CCC[N@@H+](Cn2ncc3cc([N+](=O)[O-])ccc32)C1 ZINC000028812217 1400199373 /nfs/dbraw/zinc/19/93/73/1400199373.db2.gz PUJZTZCDRUMYRF-OAHLLOKOSA-N 1 0 379.420 3.253 40 5 GGBBRO O=C(Nc1ccccc1)[C@H]1CCC[N@@H+](Cn2ncc3cc([N+](=O)[O-])ccc32)C1 ZINC000028812218 1400199560 /nfs/dbraw/zinc/19/95/60/1400199560.db2.gz PUJZTZCDRUMYRF-HNNXBMFYSA-N 1 0 379.420 3.253 40 5 GGBBRO C[NH+]1CCC(Oc2ccc(CNC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000216926444 1433364384 /nfs/dbraw/zinc/36/43/84/1433364384.db2.gz BHWUAWUJCJSNBI-IZZDOVSWSA-N 1 0 395.459 3.397 40 5 GGBBRO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=C2/Sc3ccccc3NC2=O)CC1 ZINC000409094683 529777474 /nfs/dbraw/zinc/77/74/74/529777474.db2.gz GBMLPHDJCJSVKR-CPNJWEJPSA-N 1 0 396.472 3.432 40 5 GGBBRO Cc1ccc([N+](=O)[O-])c(NC(=O)CN2CCC[N@H+](Cc3ccccc3)CC2)c1C ZINC000012992363 221254527 /nfs/dbraw/zinc/25/45/27/221254527.db2.gz HEBCMTNLHVMGSX-UHFFFAOYSA-N 1 0 396.491 3.358 40 5 GGBBRO O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](C3CCCCCCC3)CC2)cc1 ZINC000054991922 222014742 /nfs/dbraw/zinc/01/47/42/222014742.db2.gz ATWIVTVXVWQFSJ-UHFFFAOYSA-N 1 0 381.498 3.014 40 5 GGBBRO COc1ccc(C(=O)N(CC[NH+](C)C)Cc2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000058014573 222037692 /nfs/dbraw/zinc/03/76/92/222037692.db2.gz UWFYIBJIJFPLEV-UHFFFAOYSA-N 1 0 391.855 3.461 40 5 GGBBRO CC[NH+](CC)[C@@H](CNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccccc1 ZINC000058323921 222048762 /nfs/dbraw/zinc/04/87/62/222048762.db2.gz KOSNCWRTWNLRGN-SFHVURJKSA-N 1 0 399.447 3.179 40 5 GGBBRO O=C(NCCc1ccccc1F)C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000047937014 570216549 /nfs/dbraw/zinc/21/65/49/570216549.db2.gz CDNPDONQJWJMGK-UHFFFAOYSA-N 1 0 385.439 3.305 40 5 GGBBRO C[NH+](C)CCOc1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000048355002 570243679 /nfs/dbraw/zinc/24/36/79/570243679.db2.gz PJUZHIYFOPSFDZ-UHFFFAOYSA-N 1 0 377.828 3.119 40 5 GGBBRO Cc1nn(CC(=O)Nc2ccc(C[N@H+]3CCCC[C@@H]3C)cc2)c(C)c1[N+](=O)[O-] ZINC000048366976 570246314 /nfs/dbraw/zinc/24/63/14/570246314.db2.gz YFURGAQPPJJZDF-AWEZNQCLSA-N 1 0 385.468 3.421 40 5 GGBBRO COc1c2c(cc3c1[C@@H](C[C@H](O)[C@H]1CCOC(C)(C)C1)[N+](C)(C)CC3)OCO2 ZINC000004038606 570355101 /nfs/dbraw/zinc/35/51/01/570355101.db2.gz NDEKLSGDZJXAAG-BBWFWOEESA-N 1 0 392.516 3.054 40 5 GGBBRO CCCCC[NH+](CCCCC)C[C@H](C)NC(=O)CCn1cc([N+](=O)[O-])cn1 ZINC000006398454 570403511 /nfs/dbraw/zinc/40/35/11/570403511.db2.gz UFUSSAOAZXTAMK-KRWDZBQOSA-N 1 0 381.521 3.369 40 5 GGBBRO COc1ccc(C(=O)N2CCC([N@@H+]3CCc4ccccc4C3)CC2)cc1[N+](=O)[O-] ZINC000264222929 570721623 /nfs/dbraw/zinc/72/16/23/570721623.db2.gz WIXWHXODBUBGFK-UHFFFAOYSA-N 1 0 395.459 3.266 40 5 GGBBRO CC(C)[C@H](CNC(=O)Cc1ccccc1[N+](=O)[O-])[N@@H+]1CCc2ccccc2C1 ZINC000025536657 570758280 /nfs/dbraw/zinc/75/82/80/570758280.db2.gz OOBWPGMKZXACHC-NRFANRHFSA-N 1 0 381.476 3.336 40 5 GGBBRO O=[N+]([O-])c1cccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCCC3)c2)c1 ZINC000224664952 570940958 /nfs/dbraw/zinc/94/09/58/570940958.db2.gz CEVOANLSKLEXOU-UHFFFAOYSA-N 1 0 389.477 3.059 40 5 GGBBRO CCOc1ccc([N+]2=C3CCCCN3[C@@](O)(c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000002966395 1398322664 /nfs/dbraw/zinc/32/26/64/1398322664.db2.gz LYAIXYBHUWWBLQ-NRFANRHFSA-N 1 0 382.440 3.254 40 5 GGBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc(OC)c1OC ZINC000008469955 1398832674 /nfs/dbraw/zinc/83/26/74/1398832674.db2.gz ZJHFTVQROOUTJV-UHFFFAOYSA-N 1 0 395.843 3.476 40 5 GGBBRO O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154365 1399343663 /nfs/dbraw/zinc/34/36/63/1399343663.db2.gz FGUXEZWYKBHHNF-FPYGCLRLSA-N 1 0 386.839 3.310 40 5 GGBBRO O=C(COc1ccc([N+](=O)[O-])cc1)NC[C@@H](c1cccs1)[NH+]1CCCCC1 ZINC000027741309 1400085176 /nfs/dbraw/zinc/08/51/76/1400085176.db2.gz ZNWCBHDAMBKPKX-KRWDZBQOSA-N 1 0 389.477 3.379 40 5 GGBBRO Cc1ccc(C(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1[N+](=O)[O-] ZINC000216927327 1433364314 /nfs/dbraw/zinc/36/43/14/1433364314.db2.gz AWGCNXQDDKTUDK-UHFFFAOYSA-N 1 0 383.448 3.306 40 5 GGBBRO [NH2+]=C(Nc1ccc([N+](=O)[O-])cn1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000225237349 1433366816 /nfs/dbraw/zinc/36/68/16/1433366816.db2.gz VTTOCWHAXMRTSM-UHFFFAOYSA-N 1 0 395.250 3.465 40 5 GGBBRO CCc1[nH+]c(N)nc(N)c1-c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1 ZINC000005479500 204135137 /nfs/dbraw/zinc/13/51/37/204135137.db2.gz QYERPKPGUXIFHG-UHFFFAOYSA-N 1 0 378.436 3.433 40 5 GGBBRO CC[NH+](CC)CCNc1ccc2ncn3c2c1c(=O)c1c(OC)ccc(OC)c13 ZINC000005499387 204136745 /nfs/dbraw/zinc/13/67/45/204136745.db2.gz GVUCPNKYHGBWCF-UHFFFAOYSA-N 1 0 394.475 3.210 40 5 in-vivo GGBBRO O=[N+]([O-])c1ccc(/C=C/c2cc(N(CCO)CCO)c3ccccc3[nH+]2)cc1 ZINC000006576305 204185105 /nfs/dbraw/zinc/18/51/05/204185105.db2.gz ZTVPIPDNMUSRSU-VMPITWQZSA-N 1 0 379.416 3.104 40 5 GGBBRO Cc1ccc(-c2nc(N3CCOCC3)s[n+]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000006054265 205774805 /nfs/dbraw/zinc/77/48/05/205774805.db2.gz FMPKQEAYIVSDRG-UHFFFAOYSA-N 1 0 397.480 3.199 40 5 GGBBRO O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCCC2)c1 ZINC000224823429 206029527 /nfs/dbraw/zinc/02/95/27/206029527.db2.gz VAQWCTUOTBVFID-UHFFFAOYSA-N 1 0 389.477 3.059 40 5 GGBBRO COC(=O)[C@@H]1C[C@@]23CCC[N+]4(C)CC[C@@]5(c6ccccc6N(C(C)=O)[C@]15CC2)[C@@H]34 ZINC000032124389 206088807 /nfs/dbraw/zinc/08/88/07/206088807.db2.gz AVRZAJRDJDMMDG-BAONPRDCSA-N 1 0 395.523 3.016 40 5 GGBBRO COc1ccc(C(=O)N2CCC[C@@H]([N@@H+]3CCc4ccccc4C3)C2)cc1[N+](=O)[O-] ZINC000408603991 533295535 /nfs/dbraw/zinc/29/55/35/533295535.db2.gz CLXJEKLHKYWTLQ-LJQANCHMSA-N 1 0 395.459 3.266 40 5 GGBBRO COc1ccccc1NC(=O)C1CC[NH+](CCOc2cccc([N+](=O)[O-])c2)CC1 ZINC000048362727 570244802 /nfs/dbraw/zinc/24/48/02/570244802.db2.gz GTBKKCPFRPMLSA-UHFFFAOYSA-N 1 0 399.447 3.333 40 5 GGBBRO COc1ccc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCCC2)cc1[N+](=O)[O-] ZINC000032763304 570800756 /nfs/dbraw/zinc/80/07/56/570800756.db2.gz ALWWLYZBBPGRHR-HNNXBMFYSA-N 1 0 375.450 3.232 40 5 GGBBRO O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1 ZINC000015360746 570927097 /nfs/dbraw/zinc/92/70/97/570927097.db2.gz OKHYSOIVCQVLCP-UHFFFAOYSA-N 1 0 389.477 3.059 40 5 GGBBRO Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NC[C@@H](c1ccco1)N1CCCCC1 ZINC000045797324 570996881 /nfs/dbraw/zinc/99/68/81/570996881.db2.gz XZNGOPGYSKVRNI-INIZCTEOSA-N 1 0 393.465 3.002 40 5 GGBBRO O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1cccc2ccccc21 ZINC000020154251 1399343912 /nfs/dbraw/zinc/34/39/12/1399343912.db2.gz WMNJKUIJQWQSTC-UHFFFAOYSA-N 1 0 376.416 3.410 40 5 GGBBRO O=C(COc1ccc([N+](=O)[O-])cc1)NC[C@H](c1cccs1)[NH+]1CCCCC1 ZINC000027741299 1400085192 /nfs/dbraw/zinc/08/51/92/1400085192.db2.gz ZNWCBHDAMBKPKX-QGZVFWFLSA-N 1 0 389.477 3.379 40 5 GGBBRO O=c1c2cc(Cl)ccc2nc(C[n+]2ccccc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000001506738 206384552 /nfs/dbraw/zinc/38/45/52/206384552.db2.gz CBWVEPGUXGDMMM-UHFFFAOYSA-N 1 0 393.810 3.283 40 5 GGBBRO COc1c2c(cc3c1[C@@H](C[C@@H](O)[C@H]1CCOC(C)(C)C1)[N+](C)(C)CC3)OCO2 ZINC000004038603 206500416 /nfs/dbraw/zinc/50/04/16/206500416.db2.gz NDEKLSGDZJXAAG-GVDBMIGSSA-N 1 0 392.516 3.054 40 5 GGBBRO CC(C)Oc1ccc(C(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)cc1 ZINC000020154282 207180818 /nfs/dbraw/zinc/18/08/18/207180818.db2.gz UFJQHDGRVGSUCR-UHFFFAOYSA-N 1 0 384.436 3.044 40 5 GGBBRO Cc1nn(CC(=O)Nc2ccc(C[N@H+]3CCCC[C@H]3C)cc2)c(C)c1[N+](=O)[O-] ZINC000048366978 208449836 /nfs/dbraw/zinc/44/98/36/208449836.db2.gz YFURGAQPPJJZDF-CQSZACIVSA-N 1 0 385.468 3.421 40 5 GGBBRO CC(C)[N@H+](CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)Cc1ccccc1 ZINC000011035108 136199429 /nfs/dbraw/zinc/19/94/29/136199429.db2.gz HDJRTSSSWBUAGU-UHFFFAOYSA-N 1 0 396.491 3.154 40 5 GGBBRO CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCCCCCCC[NH+]1CCCC1 ZINC000048265040 570225336 /nfs/dbraw/zinc/22/53/36/570225336.db2.gz IQHUOIURQXJZEQ-UHFFFAOYSA-N 1 0 376.501 3.437 40 5 GGBBRO O=C(CCc1ccccc1)NC1CC[NH+](CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000048374273 570247219 /nfs/dbraw/zinc/24/72/19/570247219.db2.gz QOKOTXSZSQNHHL-UHFFFAOYSA-N 1 0 381.476 3.351 40 5 GGBBRO O=[N+]([O-])c1ccc(/C=C\c2cc(N(CCO)CCO)c3ccccc3[nH+]2)cc1 ZINC000005640791 570678509 /nfs/dbraw/zinc/67/85/09/570678509.db2.gz ZTVPIPDNMUSRSU-YVMONPNESA-N 1 0 379.416 3.104 40 5 GGBBRO CC(C)[NH+](CCNC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(C)C ZINC000012741930 570986444 /nfs/dbraw/zinc/98/64/44/570986444.db2.gz KYVQOAHISXQHKU-UHFFFAOYSA-N 1 0 379.504 3.390 40 5 GGBBRO CN(C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058158895 1407791638 /nfs/dbraw/zinc/79/16/38/1407791638.db2.gz YVDGYOLJMBOWGS-OAQYLSRUSA-N 1 0 396.491 3.092 40 5 GGBBRO CC[N+]1(C)CC[C@@](O)(c2ccc(OC)cc2)[C@H](C(=O)c2ccc(OC)cc2)C1 ZINC000001628526 209334296 /nfs/dbraw/zinc/33/42/96/209334296.db2.gz GLOWQWBIEALYCU-AZIDCLHTSA-N 1 0 384.496 3.261 40 5 GGBBRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(O)ccc1n2C ZINC000000598887 209250215 /nfs/dbraw/zinc/25/02/15/209250215.db2.gz ZDUZYDDAHVZGCI-UHFFFAOYSA-N 1 0 376.460 3.185 40 5 GGBBRO CC[NH+](CC)Cc1ccc(NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000020112786 210317969 /nfs/dbraw/zinc/31/79/69/210317969.db2.gz QLPFEGQLRNPIDZ-UHFFFAOYSA-N 1 0 377.466 3.379 40 5 GGBBRO CC[N@H+](CCO)CCNc1ccc(C)c2sc3cc(OC)ccc3c(=O)c12 ZINC000004523043 570381785 /nfs/dbraw/zinc/38/17/85/570381785.db2.gz HITOZCIVCZWXRR-UHFFFAOYSA-N 1 0 386.517 3.458 40 5 GGBBRO O=[N+]([O-])c1cccc(/C=C/c2cc(N(CCO)CCO)c3ccccc3[nH+]2)c1 ZINC000006583767 570482382 /nfs/dbraw/zinc/48/23/82/570482382.db2.gz XBPNNBYGQDDUDF-CMDGGOBGSA-N 1 0 379.416 3.104 40 5 GGBBRO COc1c2c(cc3c1[C@@H](C[C@@H](O)[C@@H]1CCOC(C)(C)C1)[N+](C)(C)CC3)OCO2 ZINC000001279989 570566043 /nfs/dbraw/zinc/56/60/43/570566043.db2.gz NDEKLSGDZJXAAG-BRWVUGGUSA-N 1 0 392.516 3.054 40 5 GGBBRO CC(C)[C@@H](CNC(=O)Cc1ccccc1[N+](=O)[O-])[N@@H+]1CCc2ccccc2C1 ZINC000025536652 570758163 /nfs/dbraw/zinc/75/81/63/570758163.db2.gz OOBWPGMKZXACHC-OAQYLSRUSA-N 1 0 381.476 3.336 40 5 GGBBRO O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)c1 ZINC000044874348 570978611 /nfs/dbraw/zinc/97/86/11/570978611.db2.gz GBLQCWGHSJFVEV-UHFFFAOYSA-N 1 0 389.477 3.059 40 5 GGBBRO COc1cc(OC)c(OC)cc1C[NH2+]CCNc1ccc([N+](=O)[O-])cc1Cl ZINC000008469647 1398832653 /nfs/dbraw/zinc/83/26/53/1398832653.db2.gz WDMGJIMSVSXJSH-UHFFFAOYSA-N 1 0 395.843 3.476 40 5 GGBBRO O=C(N=c1[nH]c2ccccc2n1CC[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000028221470 1400140785 /nfs/dbraw/zinc/14/07/85/1400140785.db2.gz IBMKANFHVDHPRD-UHFFFAOYSA-N 1 0 393.447 3.105 40 5 GGBBRO Cc1c(C(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cccc1[N+](=O)[O-] ZINC000216926125 1433364077 /nfs/dbraw/zinc/36/40/77/1433364077.db2.gz APFLMWOUBPLHKA-UHFFFAOYSA-N 1 0 383.448 3.306 40 5 GGBBRO Cc1ccc(C(=O)NCC[NH+]2CCCC2)c([N+](=O)[O-])c1OCc1ccccc1 ZINC000001873305 212258971 /nfs/dbraw/zinc/25/89/71/212258971.db2.gz FAYYNZDQSSJASV-UHFFFAOYSA-N 1 0 383.448 3.308 40 5 GGBBRO CC[NH+](CC)CCNC(=O)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1 ZINC000001645600 212251852 /nfs/dbraw/zinc/25/18/52/212251852.db2.gz NRWZCQQXDMICFD-UHFFFAOYSA-N 1 0 394.500 3.134 40 5 GGBBRO C[N+]1(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCOCC1 ZINC000027666072 212107763 /nfs/dbraw/zinc/10/77/63/212107763.db2.gz QQRMQHYXTNBZKF-GAWOJFTKSA-N 1 0 386.556 3.371 40 5 GGBBRO O=[N+]([O-])c1ccccc1S(=O)(=O)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000015357112 221335395 /nfs/dbraw/zinc/33/53/95/221335395.db2.gz MJNDVOXSOPZNJG-UHFFFAOYSA-N 1 0 389.477 3.059 40 5 GGBBRO O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1 ZINC000015357096 221335470 /nfs/dbraw/zinc/33/54/70/221335470.db2.gz ICQDGFNZBSPEAJ-UHFFFAOYSA-N 1 0 389.477 3.059 40 5 GGBBRO CCc1ccc(OCCNc2cc(N3CC[NH+](C)CC3)ccc2[N+](=O)[O-])cc1 ZINC000004358031 136193883 /nfs/dbraw/zinc/19/38/83/136193883.db2.gz FLVUNKBJPRIMRE-UHFFFAOYSA-N 1 0 384.480 3.400 40 5 GGBBRO CC[NH+](CC)[C@H](CNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccccc1 ZINC000058323925 222049702 /nfs/dbraw/zinc/04/97/02/222049702.db2.gz KOSNCWRTWNLRGN-GOSISDBHSA-N 1 0 399.447 3.179 40 5 GGBBRO CC[NH+]1CCN(c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000006517631 570482296 /nfs/dbraw/zinc/48/22/96/570482296.db2.gz KRXIBUOHYRERDQ-IZZDOVSWSA-N 1 0 380.448 3.389 40 5 GGBBRO O=[N+]([O-])c1cccc(/C=C\c2cc(N(CCO)CCO)c3ccccc3[nH+]2)c1 ZINC000005640790 570678562 /nfs/dbraw/zinc/67/85/62/570678562.db2.gz XBPNNBYGQDDUDF-HJWRWDBZSA-N 1 0 379.416 3.104 40 5 GGBBRO Cc1ccc(NC(=O)CN2CCC[N@H+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000023054818 570894477 /nfs/dbraw/zinc/89/44/77/570894477.db2.gz MFHICKQOPBKOSM-UHFFFAOYSA-N 1 0 382.464 3.050 40 5 GGBBRO O=[N+]([O-])c1ccc(S(=O)(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1 ZINC000224665016 570940923 /nfs/dbraw/zinc/94/09/23/570940923.db2.gz DBCCJUAIBLZNPD-UHFFFAOYSA-N 1 0 389.477 3.059 40 5 GGBBRO CCc1[nH+]c(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000003777839 1398375292 /nfs/dbraw/zinc/37/52/92/1398375292.db2.gz NUFNKYNBZYIQDG-UHFFFAOYSA-N 1 0 378.436 3.415 40 5 GGBBRO