smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nn1c(=O)c2ccccc2nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000001635927 203916171 /nfs/dbraw/zinc/91/61/71/203916171.db2.gz NYEGPZCFMPCJMW-UHFFFAOYSA-N 0 0 386.367 3.356 1 5 GGBFRN O=[N+]([O-])c1ccc(-c2cnn(-c3nccc(C(F)(F)F)n3)c2)c([N+](=O)[O-])c1 ZINC000006525292 204182182 /nfs/dbraw/zinc/18/21/82/204182182.db2.gz ZYQVZHPXWXKRBH-UHFFFAOYSA-N 0 0 380.242 3.165 1 5 GGBFRN CO[C@]1(C)C[C@H]2[C@@H](C[C@@H]1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C2(C)C ZINC000013496244 204492992 /nfs/dbraw/zinc/49/29/92/204492992.db2.gz WNNYYHMQXUVYGL-LDDOYCOJSA-N 0 0 378.381 3.500 1 5 GGBFRN Cc1ncc([N+](=O)[O-])n1CCS(=O)(=O)C(c1ccccc1)c1ccccc1 ZINC000028461400 204874681 /nfs/dbraw/zinc/87/46/81/204874681.db2.gz VSNSAYUDIUWDEZ-UHFFFAOYSA-N 0 0 385.445 3.304 1 5 GGBFRN O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3c([N+](=O)[O-])cccc3n12 ZINC000040429702 205064801 /nfs/dbraw/zinc/06/48/01/205064801.db2.gz HRUIXQKETDXKRQ-UHFFFAOYSA-N 0 0 390.403 3.296 1 5 GGBFRN O=C(Nc1ccc([C@H](O)CO)c([N+](=O)[O-])c1)c1cc2cc(Cl)ccc2[nH]1 ZINC000040429038 205065155 /nfs/dbraw/zinc/06/51/55/205065155.db2.gz PRPDPRXAMCJSBR-MRXNPFEDSA-N 0 0 375.768 3.008 1 5 GGBFRN CCCCCCC(=O)OC[C@@]1(CO)C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)O1 ZINC000040422321 205066247 /nfs/dbraw/zinc/06/62/47/205066247.db2.gz NFHABFARQSVLML-VZEGMYIASA-N 0 0 391.420 3.170 1 5 GGBFRN COc1cc2nccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2c(OC)c1 ZINC000045283485 205094154 /nfs/dbraw/zinc/09/41/54/205094154.db2.gz ZDXJOJAAKNSJHR-UHFFFAOYSA-N 0 0 399.315 3.288 1 5 GGBFRN O=Cc1ccccc1-c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000045298438 205094640 /nfs/dbraw/zinc/09/46/40/205094640.db2.gz RWJFVNGJIFFXGM-KRWDZBQOSA-N 0 0 379.372 3.249 1 5 GGBFRN CCOC(=O)C1=C(C)NC(CC)=C(C(=O)OCC)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000049784890 205130435 /nfs/dbraw/zinc/13/04/35/205130435.db2.gz VMCDOSLHTFRYDF-KRWDZBQOSA-N 0 0 388.420 3.346 1 5 GGBFRN COc1ccc([C@@H]2c3c4[nH]ccc4ccc3NC3=COC(=O)C32)cc1[N+](=O)[O-] ZINC000071318088 205281393 /nfs/dbraw/zinc/28/13/93/205281393.db2.gz OADWSBYEDFEICH-MRXNPFEDSA-N 0 0 377.356 3.453 1 5 GGBFRN COc1ccc2ccc(=O)oc2c1-c1cc(-c2ccc([N+](=O)[O-])cc2)nc(N)n1 ZINC000072140828 205308708 /nfs/dbraw/zinc/30/87/08/205308708.db2.gz WYCYIZLNJMXLHO-UHFFFAOYSA-N 0 0 390.355 3.416 1 5 GGBFRN CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)N(C(=O)C(C)C)C(=O)N1 ZINC000096272048 205553790 /nfs/dbraw/zinc/55/37/90/205553790.db2.gz SQIJWVKWTBZTJF-INIZCTEOSA-N 0 0 389.408 3.069 1 5 GGBFRN O=c1nc(N2CCOCC2)oc2cc3ccc(OCc4ccccn4)cc3cc12 ZINC000072177046 136167485 /nfs/dbraw/zinc/16/74/85/136167485.db2.gz DUORGXXGXXKMBC-UHFFFAOYSA-N 0 0 389.411 3.152 1 5 GGBFRN O=c1nc(N2CCOCC2)oc2c3ccccc3c(OCc3cccnc3)cc12 ZINC000072170926 136167524 /nfs/dbraw/zinc/16/75/24/136167524.db2.gz WOVCKSLFQANCCM-UHFFFAOYSA-N 0 0 389.411 3.152 1 5 GGBFRN COC(=O)c1ccc2nc3n(C)c4ccccc4c(N4CCOCC4)c-3c2c1 ZINC000103142073 136190833 /nfs/dbraw/zinc/19/08/33/136190833.db2.gz DICJXLTXTLNUOR-UHFFFAOYSA-N 0 0 375.428 3.455 1 5 GGBFRN CCOC(=O)C1=C(C)N=C(C)N(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000026466579 221642217 /nfs/dbraw/zinc/64/22/17/221642217.db2.gz IKQIVDJSBLQKNF-INIZCTEOSA-N 0 0 375.381 3.364 1 5 GGBFRN COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc2ccccc2c1 ZINC000002507619 560187196 /nfs/dbraw/zinc/18/71/96/560187196.db2.gz KOLBWAVLYDRUOC-IBGZPJMESA-N 0 0 378.384 3.262 1 5 in-vitro GGBFRN COc1cc2c(c3oc4c(OC)c(OC)cc(O)c4c(=O)c13)[C@@H]1C=CO[C@@H]1O2 ZINC000014715702 571721553 /nfs/dbraw/zinc/72/15/53/571721553.db2.gz RSPJLZQIZABVSE-FFVOIRBGSA-N 0 0 384.340 3.024 1 5 endogenous,in-man GGBFRN COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]41)CC[C@@H]1C[N+]4([O-])C[C@@H](C)[C@@H](C[C@@H]4[C@@]12C)C3=O ZINC000096023775 206301021 /nfs/dbraw/zinc/30/10/21/206301021.db2.gz DLTJWHRTAHFESH-IGJFRSLJSA-N 0 0 385.504 3.224 1 5 GGBFRN O=C(Nc1cccc(N2CCN(c3ccccn3)CC2)c1)c1ccc([N+](=O)[O-])o1 ZINC000027099375 206302987 /nfs/dbraw/zinc/30/29/87/206302987.db2.gz IPPIEKDMVGHMNA-UHFFFAOYSA-N 0 0 393.403 3.162 1 5 GGBFRN C[C@@](O)(C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1 ZINC000013649228 206985845 /nfs/dbraw/zinc/98/58/45/206985845.db2.gz ALQKIFUMTRMSEL-HNNXBMFYSA-N 0 0 399.281 3.368 1 5 GGBFRN O=C(c1ccccc1[N+](=O)[O-])N1CCC(N2C(=O)CCc3ccccc32)CC1 ZINC000013832024 207001460 /nfs/dbraw/zinc/00/14/60/207001460.db2.gz FRVWVSVRVLQCGP-UHFFFAOYSA-N 0 0 379.416 3.179 1 5 GGBFRN O=C(c1cccc([N+](=O)[O-])c1)N1CCC(N2C(=O)CCc3ccccc32)CC1 ZINC000013832025 207001622 /nfs/dbraw/zinc/00/16/22/207001622.db2.gz ZOJINEROEAFDJA-UHFFFAOYSA-N 0 0 379.416 3.179 1 5 GGBFRN C[C@@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccc([N+](=O)[O-])cc1 ZINC000013863230 207002025 /nfs/dbraw/zinc/00/20/25/207002025.db2.gz OFYBGBTVDPQNCC-SNVBAGLBSA-N 0 0 382.332 3.044 1 5 GGBFRN NC(=[NH2+])c1ccc2[nH]c(-c3cc([N+](=O)[O-])cc(Br)c3[O-])cc2c1 ZINC000013863702 207003319 /nfs/dbraw/zinc/00/33/19/207003319.db2.gz YCMUIWWODVYRLS-UHFFFAOYSA-N 0 0 375.182 3.495 1 5 GGBFRN O=C1NC(=S)NC1=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Br)o1 ZINC000016675778 207076212 /nfs/dbraw/zinc/07/62/12/207076212.db2.gz OGWSWQDWZVYLJT-WDZFZDKYSA-N 0 0 394.206 3.374 1 5 GGBFRN CCOC(=O)N1C(=O)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000026578657 207316889 /nfs/dbraw/zinc/31/68/89/207316889.db2.gz PXSFEJMJKYVWBB-OAHLLOKOSA-N 0 0 391.380 3.043 1 5 GGBFRN COc1ccc(-c2nonc2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-] ZINC000028471142 207342578 /nfs/dbraw/zinc/34/25/78/207342578.db2.gz OOTANXBAFHZIEH-UHFFFAOYSA-N 0 0 387.348 3.346 1 5 GGBFRN O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CN(CCO)C3 ZINC000028762827 207348166 /nfs/dbraw/zinc/34/81/66/207348166.db2.gz SPCBTGTUVRVIRG-UHFFFAOYSA-N 0 0 396.450 3.369 1 5 GGBFRN CN1c2ccc([N+](=O)[O-])cc2[C@@]2(c3ccccc3F)N(CC1=O)C2(Cl)Cl ZINC000031851230 207387050 /nfs/dbraw/zinc/38/70/50/207387050.db2.gz GIXZUZOHIARRFD-XESZBRCGSA-N 0 0 396.205 3.401 1 5 GGBFRN CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC(C)(C)[N+]1(C)[O-] ZINC000066259987 207879581 /nfs/dbraw/zinc/87/95/81/207879581.db2.gz DNJQCBFBABSUGD-UHFFFAOYSA-N 0 0 385.867 3.198 1 5 GGBFRN COc1ccc([C@H]2c3c4[nH]ccc4ccc3NC3=COC(=O)C32)cc1[N+](=O)[O-] ZINC000071318089 207937540 /nfs/dbraw/zinc/93/75/40/207937540.db2.gz OADWSBYEDFEICH-INIZCTEOSA-N 0 0 377.356 3.453 1 5 GGBFRN O=[N+]([O-])c1cc2c(c(C(F)(F)F)c1)n1c([n+]2[O-])-c2cccc([N+](=O)[O-])c2CC1 ZINC000082153064 208083236 /nfs/dbraw/zinc/08/32/36/208083236.db2.gz QCUSUFSEKRSJAI-UHFFFAOYSA-N 0 0 394.265 3.333 1 5 GGBFRN COc1ccc([C@@H]2CC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)c(OC)c1OC ZINC000096932553 208328801 /nfs/dbraw/zinc/32/88/01/208328801.db2.gz JEKYCDALJQSJKV-KRWDZBQOSA-N 0 0 399.403 3.318 1 5 GGBFRN COc1cc(-n2c(=O)cccc2-c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000096930126 208330397 /nfs/dbraw/zinc/33/03/97/208330397.db2.gz IEYRCIGYZNTXIM-UHFFFAOYSA-N 0 0 382.372 3.439 1 5 GGBFRN CS(=O)(=O)Nc1ccc2ccc3c(cc(-c4ccccc4)c[n+]3[O-])c(=O)c2c1 ZINC000101425496 208393494 /nfs/dbraw/zinc/39/34/94/208393494.db2.gz JCYSJQYTHJTCMJ-UHFFFAOYSA-N 0 0 392.436 3.025 1 5 GGBFRN Cc1nc2ccc(NCC[NH+](C)C)c3c2n1c1ccc(Br)cc1c3=O ZINC000101446256 208394390 /nfs/dbraw/zinc/39/43/90/208394390.db2.gz AATMJBOMIKKYFF-UHFFFAOYSA-N 0 0 399.292 3.483 1 5 GGBFRN O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1C[C@@H](CO)C3 ZINC000014945597 210130471 /nfs/dbraw/zinc/13/04/71/210130471.db2.gz WIDVEFIISQZZDC-NSHDSACASA-N 0 0 395.418 3.477 1 5 GGBFRN COc1ccc([C@@H](C)NC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1OC ZINC000013863228 210095054 /nfs/dbraw/zinc/09/50/54/210095054.db2.gz PEQSAMJESBWOBO-LLVKDONJSA-N 0 0 397.387 3.153 1 5 GGBFRN Cc1c(C)c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2oc1=O ZINC000013835564 210094300 /nfs/dbraw/zinc/09/43/00/210094300.db2.gz IDMZEPFANZTGIU-UHFFFAOYSA-N 0 0 375.358 3.086 1 5 GGBFRN Cn1ccc2ccc3c4[nH]c5c(cccc5CCO)c4c4c(c3c21)C(=O)NC4=O ZINC000013535009 210065281 /nfs/dbraw/zinc/06/52/81/210065281.db2.gz YTULSWGTQZHYAW-UHFFFAOYSA-N 0 0 383.407 3.384 1 5 GGBFRN Cc1nc(C(=O)NC2CC2)sc1[C@]1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000013478274 210063181 /nfs/dbraw/zinc/06/31/81/210063181.db2.gz OUGAMBLBMVQVTO-SFHVURJKSA-N 0 0 386.433 3.292 3 5 GGBFRN O=c1c(Cc2ccc(Cl)cc2)nnc2sc(-c3ccc([N+](=O)[O-])cc3)nn21 ZINC000001658887 209335736 /nfs/dbraw/zinc/33/57/36/209335736.db2.gz QIRWYWDEFVUGBH-UHFFFAOYSA-N 0 0 399.819 3.365 1 5 GGBFRN O=c1ccc(=O)c2c1c1[nH]c3ccccc3c1c1c(=O)c3ccccc3c(=O)c12 ZINC000001638880 209334744 /nfs/dbraw/zinc/33/47/44/209334744.db2.gz MEONYDMMNHPUSF-UHFFFAOYSA-N 0 0 377.355 3.097 1 5 GGBFRN O=C(Nc1cccc(-c2ccc(F)cc2)c1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1 ZINC000073197935 211125866 /nfs/dbraw/zinc/12/58/66/211125866.db2.gz PDARIJDAWGJLJU-INIZCTEOSA-N 0 0 397.366 3.180 1 5 GGBFRN O=[N+]([O-])c1nc2n(c1Cl)C[C@H](OCc1ccc(OC(F)(F)F)cc1)CO2 ZINC000066251451 211002061 /nfs/dbraw/zinc/00/20/61/211002061.db2.gz ZZAWWSCVPMHUED-JTQLQIEISA-N 0 0 393.705 3.321 1 5 GGBFRN COc1cc2cc(C(N)=O)c3c(cnc4cc5c(cc43)OCO5)c2cc1OC ZINC000040845593 210796412 /nfs/dbraw/zinc/79/64/12/210796412.db2.gz ZAYUCKJFGJLZBW-UHFFFAOYSA-N 0 0 376.368 3.386 1 5 GGBFRN O=c1nc(N2CCOCC2)oc2cc3ccc(OCc4cccnc4)cc3cc12 ZINC000072177047 136167379 /nfs/dbraw/zinc/16/73/79/136167379.db2.gz BGCWIXDMWKZVAP-UHFFFAOYSA-N 0 0 389.411 3.152 1 5 GGBFRN O=c1nc(N2CCOCC2)oc2cc3c(cccc3OCc3ccccn3)cc12 ZINC000072176841 136167480 /nfs/dbraw/zinc/16/74/80/136167480.db2.gz DIOIDXONYOWLRX-UHFFFAOYSA-N 0 0 389.411 3.152 1 5 GGBFRN CS(=O)(=O)Nc1ccc2ccc3ncc(N4CCCCC4)cc3c(=O)c2c1 ZINC000101425493 136189618 /nfs/dbraw/zinc/18/96/18/136189618.db2.gz BFGPCWYLULJFQP-UHFFFAOYSA-N 0 0 383.473 3.110 1 5 GGBFRN COc1cc2c(C(N)=O)cc3c(cnc4cc5c(cc43)OCO5)c2cc1OC ZINC000040953570 221934733 /nfs/dbraw/zinc/93/47/33/221934733.db2.gz LXOLHTYIYPTUKG-UHFFFAOYSA-N 0 0 376.368 3.386 1 5 GGBFRN COc1cc2c(c3oc4c(OC)c(OC)cc(O)c4c(=O)c13)[C@H]1C=CO[C@H]1O2 ZINC000014715696 571721433 /nfs/dbraw/zinc/72/14/33/571721433.db2.gz RSPJLZQIZABVSE-SQFXPLBJSA-N 0 0 384.340 3.024 1 5 endogenous,in-man GGBFRN COc1cc2c(c3oc4c(OC)c(OC)cc(O)c4c(=O)c13)[C@H]1C=CO[C@@H]1O2 ZINC000014715698 571721599 /nfs/dbraw/zinc/72/15/99/571721599.db2.gz RSPJLZQIZABVSE-ZPWHCFADSA-N 0 0 384.340 3.024 1 5 endogenous,in-man GGBFRN O=C1c2cc([N+](=O)[O-])cnc2S(=O)(=O)N1c1ccc(Oc2ccccc2)cc1 ZINC000001860709 212259247 /nfs/dbraw/zinc/25/92/47/212259247.db2.gz LCAXHNPQAJQOMI-UHFFFAOYSA-N 0 0 397.368 3.131 1 5 GGBFRN NS(=O)(=O)c1ccc(NC(=O)c2cccc3cc4ccccc4nc32)cc1 ZINC000005594267 220884294 /nfs/dbraw/zinc/88/42/94/220884294.db2.gz HYUVOKSCGZDKAV-UHFFFAOYSA-N 0 0 377.425 3.288 3 5 GGBFRN NC(=O)[C@@H](NC(=O)Nc1ccccc1[N+](=O)[O-])c1c(Cl)cccc1Cl ZINC000006567943 220942637 /nfs/dbraw/zinc/94/26/37/220942637.db2.gz HKYOTRXQEKXSBG-ZDUSSCGKSA-N 0 0 383.191 3.250 1 5 GGBFRN COC(=O)C1=C(CCc2ccccc2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013125901 221261502 /nfs/dbraw/zinc/26/15/02/221261502.db2.gz LXDUONSWGJJAQO-SFHVURJKSA-N 0 0 381.388 3.009 3 5 GGBFRN COC(=O)C1=C(CCc2ccccc2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000013125899 221261629 /nfs/dbraw/zinc/26/16/29/221261629.db2.gz LXDUONSWGJJAQO-GOSISDBHSA-N 0 0 381.388 3.009 3 5 GGBFRN Cc1nc(C(=O)NC2CC2)sc1[C@@]1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000013478273 221269594 /nfs/dbraw/zinc/26/95/94/221269594.db2.gz OUGAMBLBMVQVTO-GOSISDBHSA-N 0 0 386.433 3.292 3 5 GGBFRN CO[C@@]1(C)C[C@H]2[C@@H](C[C@@H]1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C2(C)C ZINC000013496242 221270186 /nfs/dbraw/zinc/27/01/86/221270186.db2.gz WNNYYHMQXUVYGL-LLDVTBCESA-N 0 0 378.381 3.500 1 5 GGBFRN Cn1cc2c(cc1=O)-c1nc3cc(Br)ccc3c3ccnc(c31)C2=O ZINC000040835887 221932447 /nfs/dbraw/zinc/93/24/47/221932447.db2.gz NDODPNOMKZOOCC-UHFFFAOYSA-N 0 0 392.212 3.456 1 5 GGBFRN CC(C)[NH+](C[C@@H](O)Cn1c2ccccc2c(=O)c2cccc(C(=O)[O-])c21)C(C)C ZINC000049589112 222000239 /nfs/dbraw/zinc/00/02/39/222000239.db2.gz NTSBMCHZPCXWCB-MRXNPFEDSA-N 0 0 396.487 3.333 1 5 GGBFRN NC(=O)c1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2 ZINC000064540118 222072369 /nfs/dbraw/zinc/07/23/69/222072369.db2.gz YULGCIHNZWFWDL-UHFFFAOYSA-N 0 0 382.767 3.296 1 5 GGBFRN C[C@@](O)(c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(F)(F)F ZINC000064559556 222074017 /nfs/dbraw/zinc/07/40/17/222074017.db2.gz AZFKXBDELQNCEH-CQSZACIVSA-N 0 0 375.324 3.197 1 5 GGBFRN O=C(Cc1cc(=O)oc2cc(O)ccc12)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000071333457 222184382 /nfs/dbraw/zinc/18/43/82/222184382.db2.gz FYLILHIRARSBMI-UHFFFAOYSA-N 0 0 397.368 3.198 1 5 GGBFRN O=[N+]([O-])c1ccc(C2=Nn3c(CCc4ccc(O)cc4)nnc3SC2)cc1 ZINC000072127947 222208325 /nfs/dbraw/zinc/20/83/25/222208325.db2.gz INRAGWFTIVDGPQ-UHFFFAOYSA-N 0 0 381.417 3.035 1 5 GGBFRN COc1ccc2nc3c4nc5ccc(OC)cc5c4c4c(=O)[nH]c(=O)c4c3c2c1 ZINC000072138541 222210455 /nfs/dbraw/zinc/21/04/55/222210455.db2.gz QZIOFHKPTREXAQ-UHFFFAOYSA-N 0 0 383.363 3.184 1 5 GGBFRN O=c1[nH]ccc2c(Cc3nnc4ccc(-c5cccc([N+](=O)[O-])c5)nn43)cccc12 ZINC000073165724 222268147 /nfs/dbraw/zinc/26/81/47/222268147.db2.gz GLODZOHRYMKMAZ-UHFFFAOYSA-N 0 0 398.382 3.132 1 5 GGBFRN COc1cc2c(c3oc4c(OC)c(OC)cc(O)c4c(=O)c13)[C@@H]1C=CO[C@H]1O2 ZINC000014715700 571721537 /nfs/dbraw/zinc/72/15/37/571721537.db2.gz RSPJLZQIZABVSE-FHZGZLOMSA-N 0 0 384.340 3.024 1 5 endogenous,in-man GGBFRN O=C(Nc1ccc(N2CCN(c3ccccn3)CC2)cc1)c1ccc([N+](=O)[O-])o1 ZINC000028120980 203836658 /nfs/dbraw/zinc/83/66/58/203836658.db2.gz NCISQABSNSKCAV-UHFFFAOYSA-N 0 0 393.403 3.162 1 5 GGBFRN O=C(CCc1nnnn1-c1cccc2ccccc21)Nc1ccccc1[N+](=O)[O-] ZINC000028705079 204879750 /nfs/dbraw/zinc/87/97/50/204879750.db2.gz OEILCULUUOZLAE-UHFFFAOYSA-N 0 0 388.387 3.295 1 5 GGBFRN O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=[S@]2c1ccc(Br)cc1 ZINC000045385969 205096184 /nfs/dbraw/zinc/09/61/84/205096184.db2.gz LWSWLSGAKCSXBP-HXUWFJFHSA-N 0 0 387.236 3.280 1 5 in-vivo GGBFRN CCOC(=O)c1ncn2c1CN=C(c1cccc([N+](=O)[O-])c1)c1cc(F)ccc1-2 ZINC000040879354 205074612 /nfs/dbraw/zinc/07/46/12/205074612.db2.gz AARNVULOXUAICV-UHFFFAOYSA-N 0 0 394.362 3.447 1 5 GGBFRN COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)[nH+]2)cc1F ZINC000040955568 205076080 /nfs/dbraw/zinc/07/60/80/205076080.db2.gz RFLOFHKRBGKCOB-CQSZACIVSA-N 0 0 386.383 3.431 1 5 GGBFRN Cc1ccccc1N1CCN(CCn2cnc3c4ccccc4ncc3c2=O)CC1 ZINC000072106192 205302727 /nfs/dbraw/zinc/30/27/27/205302727.db2.gz XKQOLXBMIWWTSB-UHFFFAOYSA-N 0 0 399.498 3.075 1 5 GGBFRN C[C@@H](C(=O)NCc1ccccc1)n1c(=O)c2ccccc2c2ccccc2c1=O ZINC000103200943 205642947 /nfs/dbraw/zinc/64/29/47/205642947.db2.gz FJKOTLFRFVTOON-INIZCTEOSA-N 0 0 384.435 3.392 1 5 GGBFRN CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccc(F)cc2Cl)CC1 ZINC000095588565 136182321 /nfs/dbraw/zinc/18/23/21/136182321.db2.gz WYHSEIRNBDYXNL-UHFFFAOYSA-N 0 0 392.818 3.391 1 5 GGBFRN CCOC(=O)c1c(=O)nc2c3cccc4c3c(ccc4N3CCSCC3)c1-2 ZINC000095595034 136182544 /nfs/dbraw/zinc/18/25/44/136182544.db2.gz HBFCBOSPBCTNOT-UHFFFAOYSA-N 0 0 378.453 3.459 1 5 GGBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OCc3ccccc3)cc1)C2 ZINC000005974560 1398497699 /nfs/dbraw/zinc/49/76/99/1398497699.db2.gz UUWGSZMZJOZWCU-SFHVURJKSA-N 0 0 381.388 3.348 1 5 investigational GGBFRN CCOC(=O)CCNC(=O)Cc1cccc2c(=O)c3ccc(C)c(C)c3oc12 ZINC000103299293 1410844402 /nfs/dbraw/zinc/84/44/02/1410844402.db2.gz QWQXBKQXPGYTNR-UHFFFAOYSA-N 0 0 381.428 3.175 1 5 GGBFRN COc1ccc2c(c1OC)C[N+]1([O-])CCc3c(O)c(OC)c(OC)cc3[C@@H]1C2 ZINC000035967718 717125335 /nfs/dbraw/zinc/12/53/35/717125335.db2.gz IHZNMZQHCPCPHO-CISYCMJJSA-N 0 0 387.432 3.095 1 5 GGBFRN CCCOC(=O)CSc1ccc([N+](=O)[O-])c(SCC(=O)OCCC)n1 ZINC000084154635 291126121 /nfs/dbraw/zinc/12/61/21/291126121.db2.gz YHBZZLRYHVIXSK-UHFFFAOYSA-N 0 0 388.467 3.080 1 5 biogenic,in-vitro GGBFRN C[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12 ZINC000013443247 206975088 /nfs/dbraw/zinc/97/50/88/206975088.db2.gz KDMQYOYMUUPWEQ-ZOCIIQOWSA-N 0 0 395.415 3.357 1 5 GGBFRN COc1ccc([C@H](C)NC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1OC ZINC000013863229 207002910 /nfs/dbraw/zinc/00/29/10/207002910.db2.gz PEQSAMJESBWOBO-NSHDSACASA-N 0 0 397.387 3.153 1 5 GGBFRN CCCCNc1ccc([C@H](CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-] ZINC000013878887 207003252 /nfs/dbraw/zinc/00/32/52/207003252.db2.gz CUWFDRZNPWAVKH-KRWDZBQOSA-N 0 0 384.436 3.153 3 5 GGBFRN CCOC(=O)N1C(=S)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000026579274 207315844 /nfs/dbraw/zinc/31/58/44/207315844.db2.gz OKGUKEIPHKTCKR-REQDGWNSSA-N 0 0 379.394 3.270 1 5 GGBFRN COc1ccc(OC)c(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c([N+](=O)[O-])c3)C2)c1 ZINC000028825560 207349547 /nfs/dbraw/zinc/34/95/47/207349547.db2.gz JTCLEAUYSOLYJM-QGZVFWFLSA-N 0 0 399.403 3.318 1 5 GGBFRN COc1cc(C2=NN(C(C)=O)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)cc(OC)c1OC ZINC000028825554 207349765 /nfs/dbraw/zinc/34/97/65/207349765.db2.gz FZZUTHKYZTUQHD-QGZVFWFLSA-N 0 0 399.403 3.318 1 5 GGBFRN COc1cc(C2=NN(C(C)=O)[C@H](c3ccc([N+](=O)[O-])cc3)C2)cc(OC)c1OC ZINC000028825555 207350262 /nfs/dbraw/zinc/35/02/62/207350262.db2.gz FZZUTHKYZTUQHD-KRWDZBQOSA-N 0 0 399.403 3.318 1 5 GGBFRN Nn1c2ccc(F)cc2c2c3c(c4c5cc(F)ccc5[nH]c4c21)C(=O)NC3=O ZINC000029390724 207360766 /nfs/dbraw/zinc/36/07/66/207360766.db2.gz AHIXUMLEIKRMJO-UHFFFAOYSA-N 0 0 376.322 3.305 1 5 GGBFRN Cc1cc2c(cc1Cl)S[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)NS2(=O)=O ZINC000040862925 207611612 /nfs/dbraw/zinc/61/16/12/207611612.db2.gz TYMWKAVAHAYVMM-HNNXBMFYSA-N 0 0 398.849 3.150 1 5 GGBFRN NS(=O)(=O)c1cc2nc(-c3ccc(O)cc3)n3c2c(c1)oc1ccccc13 ZINC000095592689 208236396 /nfs/dbraw/zinc/23/63/96/208236396.db2.gz WFMYXIFEOGTUOS-UHFFFAOYSA-N 0 0 379.397 3.254 1 5 GGBFRN COc1cc(OC)c([C@@H]2CC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc1OC ZINC000096932555 208329027 /nfs/dbraw/zinc/32/90/27/208329027.db2.gz PEKTWPXSYOHVNM-KRWDZBQOSA-N 0 0 399.403 3.318 1 5 GGBFRN COc1cc(-c2cccc(=O)n2-c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000096929952 208329410 /nfs/dbraw/zinc/32/94/10/208329410.db2.gz NRKYWCRFHBBJNQ-UHFFFAOYSA-N 0 0 382.372 3.439 1 5 GGBFRN C[C@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccc([N+](=O)[O-])cc1 ZINC000095613112 222359465 /nfs/dbraw/zinc/35/94/65/222359465.db2.gz OFYBGBTVDPQNCC-JTQLQIEISA-N 0 0 382.332 3.044 1 5 GGBFRN CN1CCN(c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2F)CC1 ZINC000103245401 536422551 /nfs/dbraw/zinc/42/25/51/536422551.db2.gz GEVRXSFPMDSNDB-RUDMXATFSA-N 0 0 384.411 3.138 1 5 GGBFRN COc1cc2c(cc1OC)-c1c(O)c(OC)c(OC)c3c1[C@H](C2)[N+](C)([O-])CC3 ZINC000014639532 717110581 /nfs/dbraw/zinc/11/05/81/717110581.db2.gz OSXSNRJLKQQRJZ-XLEXHMCLSA-N 0 0 387.432 3.191 1 5 GGBFRN COc1cc2c(c3c1OCO3)C[C@H]1c3cc(OC)c(OC)cc3C[C@@H]2[N+]1(C)[O-] ZINC000014765622 717110600 /nfs/dbraw/zinc/11/06/00/717110600.db2.gz WJEWDMBXWFWXCF-SOOSJGDTSA-N 0 0 385.416 3.280 1 5 GGBFRN COc1cc2c3c(c1O)-c1c(cc(O)c(OC)c1OC)CC[C@@H]3[N+](C)([O-])CC2 ZINC000155358684 717154638 /nfs/dbraw/zinc/15/46/38/717154638.db2.gz JRRPFKBGNPDILH-JHAYDQECSA-N 0 0 387.432 3.278 1 5 GGBFRN CC[C@@H]1C[C@H]2[C@@]3(C(=O)OC)C[C@@H]1[C@@H]1O[C@@H](C[N+]12[O-])c1c2cc(OC)ccc2[nH]c13 ZINC000238762292 717162711 /nfs/dbraw/zinc/16/27/11/717162711.db2.gz UAKZIBBTRBESOZ-APFXNGDNSA-N 0 0 398.459 3.131 1 5 GGBFRN O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1C[C@H](CO)C3 ZINC000014945596 210130951 /nfs/dbraw/zinc/13/09/51/210130951.db2.gz WIDVEFIISQZZDC-LLVKDONJSA-N 0 0 395.418 3.477 1 5 GGBFRN O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(N2C(=O)CCc3ccccc32)CC1 ZINC000013832026 210094691 /nfs/dbraw/zinc/09/46/91/210094691.db2.gz SBGARRIJYRXRBJ-UHFFFAOYSA-N 0 0 379.416 3.179 1 5 GGBFRN O=C1C[C@H](c2ccc3ccccc3c2)N1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000013828823 210094247 /nfs/dbraw/zinc/09/42/47/210094247.db2.gz ZHWURHMEWUXRHR-QGZVFWFLSA-N 0 0 382.397 3.410 1 5 GGBFRN O=C(Cc1ccc([N+](=O)[O-])cc1)C1c2cccc(O)c2C(=O)c2c(O)cccc21 ZINC000013732214 210085685 /nfs/dbraw/zinc/08/56/85/210085685.db2.gz FTMIEKKGADRIGC-UHFFFAOYSA-N 0 0 389.363 3.494 1 5 GGBFRN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)C(C)C)C(=O)N1 ZINC000096272049 211328100 /nfs/dbraw/zinc/32/81/00/211328100.db2.gz SQIJWVKWTBZTJF-MRXNPFEDSA-N 0 0 389.408 3.069 1 5 GGBFRN O=C(Nc1ccc(-c2ccc(F)cc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1 ZINC000073387069 211126334 /nfs/dbraw/zinc/12/63/34/211126334.db2.gz IESKZYGFYMEOBI-INIZCTEOSA-N 0 0 397.366 3.180 1 5 GGBFRN CCOC(=O)c1ncn2c1CN=C(c1ccc([N+](=O)[O-])cc1)c1cc(F)ccc1-2 ZINC000040395832 210786432 /nfs/dbraw/zinc/78/64/32/210786432.db2.gz XZFAQCOEVJFYMU-UHFFFAOYSA-N 0 0 394.362 3.447 1 5 GGBFRN COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000038795961 210757081 /nfs/dbraw/zinc/75/70/81/210757081.db2.gz YXPRKGBMFPQBDH-KRWDZBQOSA-N 0 0 388.420 3.344 1 5 in-vivo GGBFRN CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2cccc3ncccc32)CC1 ZINC000095589948 136182338 /nfs/dbraw/zinc/18/23/38/136182338.db2.gz APGXJSWMXYPTEA-UHFFFAOYSA-N 0 0 391.431 3.147 1 5 GGBFRN Cc1ncc([N+](=O)[O-])n1CCN1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000169311000 136197152 /nfs/dbraw/zinc/19/71/52/136197152.db2.gz VGPQCASALMAVSH-UHFFFAOYSA-N 0 0 384.267 3.229 1 5 GGBFRN O=[N+]([O-])c1ccc(-n2nnc(C3=NCCCN3)c2-c2ccc(Cl)cc2)cc1 ZINC000001629418 212253057 /nfs/dbraw/zinc/25/30/57/212253057.db2.gz UUTSNIGSRGQIGQ-UHFFFAOYSA-N 0 0 382.811 3.236 1 5 GGBFRN COc1ccc(Cn2c3ccc([N+](=O)[O-])cc3c(=O)n2Cc2ccccn2)cc1 ZINC000001647172 212252688 /nfs/dbraw/zinc/25/26/88/212252688.db2.gz RBYLWWKLRVCUOX-UHFFFAOYSA-N 0 0 390.399 3.211 1 5 GGBFRN Cc1sc2nc3n(sc4nc5sc(C)c(C)c5c(=O)n43)c(=O)c2c1C ZINC000001655368 212251788 /nfs/dbraw/zinc/25/17/88/212251788.db2.gz UQVUCGVTIAUCEI-UHFFFAOYSA-N 0 0 388.499 3.427 1 5 GGBFRN NC(=O)[C@H](NC(=O)Nc1ccccc1[N+](=O)[O-])c1c(Cl)cccc1Cl ZINC000006567944 220942987 /nfs/dbraw/zinc/94/29/87/220942987.db2.gz HKYOTRXQEKXSBG-CYBMUJFWSA-N 0 0 383.191 3.250 1 5 GGBFRN CCN(CC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-] ZINC000013560035 221273398 /nfs/dbraw/zinc/27/33/98/221273398.db2.gz KEDRZPCSCKCIBH-UHFFFAOYSA-N 0 0 394.409 3.150 1 5 GGBFRN O=c1nc(N2CCOCC2)oc2c3ccccc3c(OCc3ccccn3)cc12 ZINC000072177045 136167411 /nfs/dbraw/zinc/16/74/11/136167411.db2.gz JXWWFVSTCOSXLK-UHFFFAOYSA-N 0 0 389.411 3.152 1 5 GGBFRN CCOC(=O)C1=C(C)NC(=S)N(C(=O)N(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000026579195 221644623 /nfs/dbraw/zinc/64/46/23/221644623.db2.gz RGUQEIQNPDMTLR-SXWSKBOKSA-N 0 0 392.437 3.185 1 5 GGBFRN CO[C@@H]1CC=C2NN(c3ccc([N+](=O)[O-])cc3)C(=O)CC[C@]2(c2ccccc2)O1 ZINC000064510781 222072904 /nfs/dbraw/zinc/07/29/04/222072904.db2.gz OLDHWAJURWFNDW-LEWJYISDSA-N 0 0 395.415 3.398 1 5 GGBFRN CCOC(=O)CN(Cc1ccc(OC)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000066252729 222139198 /nfs/dbraw/zinc/13/91/98/222139198.db2.gz JDXGSKRMRJLOJM-UHFFFAOYSA-N 0 0 389.364 3.081 1 5 GGBFRN O=C(Nc1cccc(-c2ccc(F)nc2)c1)O[C@@H]1COc2nc([N+](=O)[O-])cn2C1 ZINC000082149633 222310818 /nfs/dbraw/zinc/31/08/18/222310818.db2.gz XICFWYJCPXODBK-AWEZNQCLSA-N 0 0 399.338 3.002 1 5 GGBFRN NS(=O)(=O)c1cc2nc(-c3cccc(O)c3)n3c2c(c1)oc1ccccc13 ZINC000095592571 222357793 /nfs/dbraw/zinc/35/77/93/222357793.db2.gz GEYQLRLYLMDQKR-UHFFFAOYSA-N 0 0 379.397 3.254 1 5 GGBFRN CCNC(=O)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 ZINC000095921246 222360820 /nfs/dbraw/zinc/36/08/20/222360820.db2.gz DAESMMVDEWYEKZ-UHFFFAOYSA-N 0 0 385.332 3.203 1 5 in-vitro GGBFRN CCCCOC(=O)c1cccc2nc3c(N)c([N+](=O)[O-])cc([N+](=O)[O-])c3nc21 ZINC000103223246 222492365 /nfs/dbraw/zinc/49/23/65/222492365.db2.gz ZSYNRVWWDRQTMM-UHFFFAOYSA-N 0 0 385.336 3.139 1 5 GGBFRN O=C(Cc1ccccc1)N1CCC[C@]23[C@H]1[N+]1([O-])CCC[C@@H]4[C@H]1O[C@H]2CCC[C@@H]43 ZINC000238775145 717163154 /nfs/dbraw/zinc/16/31/54/717163154.db2.gz VBVYRBPTYLIRCW-CDEULNPQSA-N 0 0 382.504 3.427 1 5 GGBFRN