smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+](C)(CCCCc1ccc(-c2ccccc2)cc1)CCCCS(=O)(=O)[O-] ZINC000026576113 717114034 /nfs/dbraw/zinc/11/40/34/717114034.db2.gz ABDBADMXMBVQSM-UHFFFAOYSA-O 0 0 390.569 4.421 1 5 GIBFRN O=C(NC(=Cc1ccccc1)c1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccccc1 ZINC000103174972 205641939 /nfs/dbraw/zinc/64/19/39/205641939.db2.gz LCCZSRQVSUVAHS-DEDYPNTBSA-N 0 0 384.395 4.399 1 5 GIBFRN CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[N+](C)([O-])[C@@H]1N2C ZINC000038406284 717125999 /nfs/dbraw/zinc/12/59/99/717125999.db2.gz MVHRCJQCKYPDRL-IZEQZHGBSA-N 0 0 381.476 4.242 1 5 in-vivo GIBFRN COc1ccc2c(c1)c1c(ccc(OC)c1OC)c1c2[C@H](O)[C@@H]2CCC[N+]2([O-])C1 ZINC000238764450 717163139 /nfs/dbraw/zinc/16/31/39/717163139.db2.gz MCWMDJLOOKYNGT-OAFZIFGRSA-N 0 0 395.455 4.043 1 5 GIBFRN CCOC(=O)Nc1ccc2cc3ccc4c(c3nc2c1)COCN4C(=O)OCC ZINC000028017288 204866064 /nfs/dbraw/zinc/86/60/64/204866064.db2.gz YRZCISDEWRZORR-UHFFFAOYSA-N 0 0 395.415 4.407 1 5 GIBFRN Cc1c(CNc2c3ccccc3cc3ccccc32)cnc2nc(N)nc(N)c12 ZINC000027561668 204857893 /nfs/dbraw/zinc/85/78/93/204857893.db2.gz JTNVPKPCMWNPBJ-UHFFFAOYSA-N 0 0 380.455 4.416 1 5 GIBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccccc3Cl)cc1)C2 ZINC000045301135 205094726 /nfs/dbraw/zinc/09/47/26/205094726.db2.gz DWWVEOZBOMSMDW-HNNXBMFYSA-N 0 0 385.807 4.090 1 5 GIBFRN COc1cc2c3c(cc4ccccc4c3c1OC)N(CC[NH+]1CCCCC1)C2=O ZINC000040934770 205075019 /nfs/dbraw/zinc/07/50/19/205075019.db2.gz RJFAACKIMXBBMS-UHFFFAOYSA-N 0 0 390.483 4.456 1 5 GIBFRN COc1cc(/C=C/C(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)cc([N+](=O)[O-])c1[O-] ZINC000040936656 205075547 /nfs/dbraw/zinc/07/55/47/205075547.db2.gz AYUUUJGKWUWJBU-IDNTVEGQSA-N 0 0 375.421 4.080 1 5 GIBFRN NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000053243655 205135297 /nfs/dbraw/zinc/13/52/97/205135297.db2.gz ORDPHVUTWZTFSU-OAHLLOKOSA-N 0 0 395.271 4.296 1 5 GIBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2[C@@H](O)[C@H]2CCCCN2C1 ZINC000073296799 222269640 /nfs/dbraw/zinc/26/96/40/222269640.db2.gz CMONGIHNDXAKGU-YKSBVNFPSA-N 0 0 393.483 4.420 1 5 GIBFRN C[N+](C)([O-])CCN1C(=O)c2cccc3c4sc5ccccc5c4cc(c32)C1=O ZINC000028818005 717115633 /nfs/dbraw/zinc/11/56/33/717115633.db2.gz ZTFCWRHTFXMCAE-UHFFFAOYSA-N 0 0 390.464 4.378 1 5 GIBFRN COc1ccc2c3c([nH]c2c1[N+](=O)[O-])[C@H](C)N(C(=O)/C=C/c1ccccc1)CC3 ZINC000001620064 203915099 /nfs/dbraw/zinc/91/50/99/203915099.db2.gz KAALNPSYWZITQC-ZHZWZMEUSA-N 0 0 391.427 4.244 1 5 GIBFRN O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000006554169 204184000 /nfs/dbraw/zinc/18/40/00/204184000.db2.gz BKCXNRAQBXZAPS-HXUWFJFHSA-N 0 0 386.411 4.185 3 5 GIBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OC/C=C/c1ccc(-c3ccc(F)cc3)cc1)C2 ZINC000072122831 205307616 /nfs/dbraw/zinc/30/76/16/205307616.db2.gz XUMDVVYBNRHEMD-SNDJDQCESA-N 0 0 395.390 4.088 1 5 GIBFRN O=[N+]([O-])c1cccc(-c2cnnc(N3CC[C@H](c4cccc(Cl)c4)C3)n2)c1 ZINC000103226909 205643033 /nfs/dbraw/zinc/64/30/33/205643033.db2.gz UZCJPUVQAPKXTG-HNNXBMFYSA-N 0 0 381.823 4.094 1 5 GIBFRN C[N+](C)([O-])CCc1c2nc3ccccc3c3cc[nH]c(c4c1SCC(=O)N4)c32 ZINC000014697402 717110777 /nfs/dbraw/zinc/11/07/77/717110777.db2.gz CPRFPOYNQSHGTH-UHFFFAOYSA-N 0 0 392.484 4.030 1 5 GIBFRN CCc1cccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N+](C)([O-])[C@@H]2N3C)c1 ZINC000014948529 717111209 /nfs/dbraw/zinc/11/12/09/717111209.db2.gz NCHQYWNSCTWXGR-IIUCQXFBSA-N 0 0 381.476 4.242 1 5 GIBFRN COc1cc(CCc2cccc3c(=O)c4ccccc4[nH]c23)cc(OC)c1OC ZINC000095598182 205503428 /nfs/dbraw/zinc/50/34/28/205503428.db2.gz LUYCYTPLQSNKKW-UHFFFAOYSA-N 0 0 389.451 4.492 1 5 GIBFRN NC(=S)N1N=C(c2cccc3ccccc32)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000103215857 205643281 /nfs/dbraw/zinc/64/32/81/205643281.db2.gz CWEFFQHQIXTROA-LJQANCHMSA-N 0 0 376.441 4.143 1 5 GIBFRN COc1ccc(CCn2c3ccccc3c(=O)c3c(O)cccc32)cc1OC ZINC000064559662 222074220 /nfs/dbraw/zinc/07/42/20/222074220.db2.gz HOOQGHJKMNIWRO-UHFFFAOYSA-N 0 0 375.424 4.120 1 5 GIBFRN CCOC1=N[C@H]2Nc3ccc(Cl)cc3N(C)[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000004163987 535751398 /nfs/dbraw/zinc/75/13/98/535751398.db2.gz UUVRAYGXICFEBM-OKZBNKHCSA-N 0 0 386.839 4.037 1 5 GIBFRN COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1O)C[N+]1([O-])CCC[C@@H]1C3 ZINC000014824791 717111314 /nfs/dbraw/zinc/11/13/14/717111314.db2.gz GJJJKVFZUPAURX-SGZRZGDHSA-N 0 0 395.455 4.258 1 5 GIBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCC1C2CC3CC(C2)CC1C3 ZINC000028712517 717115614 /nfs/dbraw/zinc/11/56/14/717115614.db2.gz UHUCPXIUBAMVEE-UHFFFAOYSA-O 0 0 388.509 4.459 1 5 GIBFRN O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2c(F)cccc2F)cc1NN1CCCCC1 ZINC000015936825 204586129 /nfs/dbraw/zinc/58/61/29/204586129.db2.gz OLPDRPXAJJWJMY-UHFFFAOYSA-N 0 0 394.334 4.386 3 5 GIBFRN CC(C)(O)CCc1c2oc3c(O)cccc3c(=O)c2c(O)c2c1OC(C)(C)CC2 ZINC000014768871 560226156 /nfs/dbraw/zinc/22/61/56/560226156.db2.gz DBKLPARCLDNAEQ-UHFFFAOYSA-N 0 0 398.455 4.165 1 5 biogenic,in-vitro GIBFRN CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C ZINC000013475501 717107735 /nfs/dbraw/zinc/10/77/35/717107735.db2.gz AJWNTIIQZLHZRZ-IIUCQXFBSA-O 0 0 382.484 4.133 1 5 GIBFRN CCC(=O)N[C@@H](c1cccc([N+](=O)[O-])c1)c1c(OC(C)=O)ccc2ccccc21 ZINC000000855805 203859695 /nfs/dbraw/zinc/85/96/95/203859695.db2.gz LNDABDSJXOLGCB-QFIPXVFZSA-N 0 0 392.411 4.289 3 5 GIBFRN COc1cc(/C(F)=C(/F)c2ccc(OC)c([N+](=O)[O-])c2)cc(OC)c1OC ZINC000006733327 204197108 /nfs/dbraw/zinc/19/71/08/204197108.db2.gz DLUAMADIJPMGGQ-MSUUIHNZSA-N 0 0 381.331 4.394 1 5 GIBFRN COc1cc(/C(F)=C(\F)c2ccc(OC)c([N+](=O)[O-])c2)cc(OC)c1OC ZINC000040892171 205074222 /nfs/dbraw/zinc/07/42/22/205074222.db2.gz DLUAMADIJPMGGQ-WUKNDPDISA-N 0 0 381.331 4.394 1 5 GIBFRN CCCCn1c(=O)c2ccc([N+](=O)[O-])cc2c2cnc3cc4c(cc3c21)OCO4 ZINC000040939891 205074995 /nfs/dbraw/zinc/07/49/95/205074995.db2.gz DBSQBHFOVFOLNU-UHFFFAOYSA-N 0 0 391.383 4.140 1 5 GIBFRN NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000053243653 205135522 /nfs/dbraw/zinc/13/55/22/205135522.db2.gz ORDPHVUTWZTFSU-HNNXBMFYSA-N 0 0 395.271 4.296 1 5 GIBFRN C[C@H](O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(-c2ccc(F)cc2)cc1 ZINC000072123607 205306587 /nfs/dbraw/zinc/30/65/87/205306587.db2.gz RYHCDBLVVKUWFC-UGSOOPFHSA-N 0 0 383.379 4.136 1 5 GIBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2[C@@H](O)[C@@H]2CCC[N@@+]2([O-])C1 ZINC000253667014 717167602 /nfs/dbraw/zinc/16/76/02/717167602.db2.gz SHQULSXBVKOENG-WDJPJFJCSA-N 0 0 395.455 4.043 1 5 GIBFRN CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@+](C)([O-])[C@@H]1N2C ZINC000261139445 717178975 /nfs/dbraw/zinc/17/89/75/717178975.db2.gz MVHRCJQCKYPDRL-XTJBDQBJSA-N 0 0 381.476 4.242 1 5 in-vivo GIBFRN O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccccc2F)cc1NN1CCCCC1 ZINC000015936827 204585642 /nfs/dbraw/zinc/58/56/42/204585642.db2.gz FWSWWUHZNQEEIL-UHFFFAOYSA-N 0 0 376.344 4.247 3 5 GIBFRN COc1ccc2c(=O)c3c(OC)c4c(c(OC)c3oc2c1OC)OC(C)(C)C=C4 ZINC000036443189 205017691 /nfs/dbraw/zinc/01/76/91/205017691.db2.gz DLIXREHRECIYQJ-UHFFFAOYSA-N 0 0 398.411 4.165 1 5 endogenous,in-man GIBFRN Cc1cccc(C)c1-c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000045254225 205094108 /nfs/dbraw/zinc/09/41/08/205094108.db2.gz SZFXGSRTMLATGD-SFHVURJKSA-N 0 0 379.416 4.053 1 5 GIBFRN COc1c(O)ccc(/C=C/C(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c1[N+](=O)[O-] ZINC000040901138 205075047 /nfs/dbraw/zinc/07/50/47/205075047.db2.gz ZERAGDHGZNCIMG-CKPHGNMVSA-N 0 0 375.421 4.080 1 5 GIBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[C@H]2CCCN2C1=O ZINC000040956950 205077050 /nfs/dbraw/zinc/07/70/50/205077050.db2.gz HKZFPEULQAUTQB-CYBMUJFWSA-N 0 0 377.440 4.180 1 5 GIBFRN CCS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1 ZINC000072107469 205303873 /nfs/dbraw/zinc/30/38/73/205303873.db2.gz CCTSKVJIFBVZPK-UHFFFAOYSA-N 0 0 390.464 4.177 1 5 GIBFRN O=[N+]([O-])c1ccc(C2=NC(=S)N[C@@H](c3ccc(Br)cc3)C2)cc1 ZINC000103165064 205640712 /nfs/dbraw/zinc/64/07/12/205640712.db2.gz MOSMSJLUNUAGBI-CQSZACIVSA-N 0 0 390.262 4.166 1 5 GIBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N+]2([O-])CCC[C@@H]2[C@@H]1O ZINC000013370341 560215211 /nfs/dbraw/zinc/21/52/11/560215211.db2.gz LDYKNAJDTNPEPC-DHFLCVKNSA-N 0 0 395.455 4.043 1 5 biogenic,in-vitro GIBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2[C@@H](O)[C@@H]2CCC[N+]2([O-])C1 ZINC000014824803 204543748 /nfs/dbraw/zinc/54/37/48/204543748.db2.gz SHQULSXBVKOENG-OSAZCDQKSA-N 0 0 395.455 4.043 1 5 biogenic,in-vitro GIBFRN C[C@]1(C(=O)Nc2nccs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12 ZINC000040914873 205075392 /nfs/dbraw/zinc/07/53/92/205075392.db2.gz KEWCYYFXAJWDRP-SGDIKTSBSA-N 0 0 391.452 4.157 1 5 GIBFRN CS[C@@H]1S[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]2CC(C)(C)CC(=O)[C@@H]12 ZINC000169369514 205831993 /nfs/dbraw/zinc/83/19/93/205831993.db2.gz LNPLHXQOMCAECE-JWZBEHFJSA-N 0 0 379.503 4.204 1 5 GIBFRN O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc(F)cc2)cc1NN1CCCCC1 ZINC000015936823 207068138 /nfs/dbraw/zinc/06/81/38/207068138.db2.gz PFXWQOUVTDXJLR-UHFFFAOYSA-N 0 0 376.344 4.247 3 5 GIBFRN COc1ccc([C@@]2(C)C(=O)Nc3cc(Cl)cc(Cl)c3C2=O)cc1[N+](=O)[O-] ZINC000028978562 207352761 /nfs/dbraw/zinc/35/27/61/207352761.db2.gz LGLKATODTQDQGB-QGZVFWFLSA-N 0 0 395.198 4.003 1 5 GIBFRN O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=[S@]2c1ccc(-c2ccccc2)cc1 ZINC000073162032 208032222 /nfs/dbraw/zinc/03/22/22/208032222.db2.gz MRKWZKWCOFETNQ-RUZDIDTESA-N 0 0 384.438 4.184 1 5 GIBFRN CCOC(=O)C1=C(C)NC(c2ccc(C)cc2)=C[C@H]1c1ccccc1[N+](=O)[O-] ZINC000169348110 208732502 /nfs/dbraw/zinc/73/25/02/208732502.db2.gz GRIPLABMJDOAPW-SFHVURJKSA-N 0 0 378.428 4.468 1 5 GIBFRN C[C@]1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000015937325 207068145 /nfs/dbraw/zinc/06/81/45/207068145.db2.gz PTHPXKRBFVZEEA-GOSISDBHSA-N 0 0 384.779 4.338 3 5 GIBFRN COc1ccc2c(C[N@@H+]3CCCC[C@H]3C(=O)[O-])cc3cc4c(cc3c2c1)OCO4 ZINC000028706142 207346124 /nfs/dbraw/zinc/34/61/24/207346124.db2.gz ZYUSPOJDSQTADH-FQEVSTJZSA-N 0 0 393.439 4.169 1 5 GIBFRN C[C@@]1(C(=O)Nc2nccs2)CC2c3ccccc3C1([N+](=O)[O-])c1ccccc12 ZINC000040914210 207612709 /nfs/dbraw/zinc/61/27/09/207612709.db2.gz JWCDMSLSJHQHNS-YFYMUDDPSA-N 0 0 391.452 4.157 1 5 GIBFRN COc1cccc2cc(-c3ccc4c(=O)oc5c(C)cccc5c4n3)c(=O)oc21 ZINC000103198787 208420009 /nfs/dbraw/zinc/42/00/09/208420009.db2.gz UPXYDXYKCYTHFN-UHFFFAOYSA-N 0 0 385.375 4.432 1 5 GIBFRN CCOc1ccc(Cl)cc1-c1cc(Nc2ccc([N+](=O)[O-])cc2)nc(N)n1 ZINC000026387686 207313493 /nfs/dbraw/zinc/31/34/93/207313493.db2.gz DWHPDYVWWJDUIC-UHFFFAOYSA-N 0 0 385.811 4.430 1 5 GIBFRN Cc1cc(CCCCCOc2c(Cl)cc(C3=NCCO3)cc2[N+](=O)[O-])on1 ZINC000027522415 207325678 /nfs/dbraw/zinc/32/56/78/207325678.db2.gz PNVRSOAWFNXNNV-UHFFFAOYSA-N 0 0 393.827 4.113 1 5 GIBFRN CS[C@@H]1S[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]2CC(C)(C)CC(=O)[C@@H]12 ZINC000040860771 207610017 /nfs/dbraw/zinc/61/00/17/207610017.db2.gz LNPLHXQOMCAECE-NQZOLGFYSA-N 0 0 379.503 4.204 1 5 GIBFRN COc1ccc2c(=O)c3c(OC)cc(OC)c(-c4cccnc4)c3oc2c1OC ZINC000096933383 208329314 /nfs/dbraw/zinc/32/93/14/208329314.db2.gz NQUOLQZDMDMCHR-UHFFFAOYSA-N 0 0 393.395 4.043 1 5 GIBFRN O=c1c2ccccc2n2c3nc4ccccc4c-3nnc2n1-c1ccc(Cl)cc1 ZINC000101697981 208394800 /nfs/dbraw/zinc/39/48/00/208394800.db2.gz NHEITWCTCAWEDJ-UHFFFAOYSA-N 0 0 397.825 4.340 1 5 GIBFRN COc1cc2ccc3c(CC[N+](C)(C)[O-])cc(OC)c(OC)c3c2cc1OC ZINC000473245315 717182687 /nfs/dbraw/zinc/18/26/87/717182687.db2.gz XZWKWUMYDZYWQL-UHFFFAOYSA-N 0 0 385.460 4.144 1 5 GIBFRN CCCCn1nc2c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)cc-2c1=O ZINC000026578789 207315951 /nfs/dbraw/zinc/31/59/51/207315951.db2.gz KLLAQXGPFSUWMF-UHFFFAOYSA-N 0 0 376.416 4.059 1 5 GIBFRN CN1C(=O)c2c3c4cc(OCc5ccccc5)ccc4[nH]c3c3cccn3c2C1=O ZINC000028870926 207349443 /nfs/dbraw/zinc/34/94/43/207349443.db2.gz LUYTWKQSXTUSAM-UHFFFAOYSA-N 0 0 395.418 4.379 1 5 GIBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2COCC[C@@H]2C1 ZINC000072112402 207972486 /nfs/dbraw/zinc/97/24/86/207972486.db2.gz FRAATPDOXVZVKX-CQSZACIVSA-N 0 0 379.456 4.123 1 5 GIBFRN COc1ccc2c(C[NH2+]CCCCC(=O)[O-])cc3cc4c(cc3c2c1)OCO4 ZINC000028706127 207346167 /nfs/dbraw/zinc/34/61/67/207346167.db2.gz FXTRSFYXYFZGPZ-UHFFFAOYSA-N 0 0 381.428 4.075 1 5 GIBFRN Nc1nc(-c2cccc([N+](=O)[O-])c2)nc2nc3c(Cl)ccc(Cl)c3nc12 ZINC000096916338 208327799 /nfs/dbraw/zinc/32/77/99/208327799.db2.gz APJCVFYQWKWMSV-UHFFFAOYSA-N 0 0 387.186 4.037 1 5 GIBFRN O=c1[nH]c(NCc2ccccc2)nc2ccc3c(Br)cccc3c21 ZINC000013832482 207002630 /nfs/dbraw/zinc/00/26/30/207002630.db2.gz JFDKEPQCKTUVRK-UHFFFAOYSA-N 0 0 380.245 4.451 1 5 GIBFRN Cc1cc(C)cc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N+](C)([O-])[C@@H]2N3C)c1 ZINC000014948539 207032551 /nfs/dbraw/zinc/03/25/51/207032551.db2.gz ZOEYZOHSNFBLBQ-IIUCQXFBSA-N 0 0 381.476 4.296 1 5 GIBFRN Cc1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cn1 ZINC000014970345 207035106 /nfs/dbraw/zinc/03/51/06/207035106.db2.gz TXXCVMAHAHUNGI-UHFFFAOYSA-N 0 0 389.430 4.189 1 5 GIBFRN COc1cc(-c2ccc3c(c2)n(C)c2ccccc2c3=O)cc(OC)c1OC ZINC000015935757 207068181 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384.438 4.184 1 5 GIBFRN O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(-c2ccc(Br)cc2)o1 ZINC000095561445 211276895 /nfs/dbraw/zinc/27/68/95/211276895.db2.gz LAWYLWAPMXCBED-UHFFFAOYSA-N 0 0 394.206 4.326 1 5 GIBFRN COc1cccc(F)c1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc21 ZINC000073157216 211123809 /nfs/dbraw/zinc/12/38/09/211123809.db2.gz DSIUXAXVFGLHPR-UHFFFAOYSA-N 0 0 386.390 4.459 1 5 GIBFRN O=C(c1cc2cc(I)ccc2o1)c1ccc([N+](=O)[O-])cc1 ZINC000072174425 211082317 /nfs/dbraw/zinc/08/23/17/211082317.db2.gz IOSXKAORTSESNE-UHFFFAOYSA-N 0 0 393.136 4.177 1 5 GIBFRN Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1F ZINC000071316539 211045998 /nfs/dbraw/zinc/04/59/98/211045998.db2.gz VGZQPKZHFCOZCW-UHFFFAOYSA-N 0 0 384.414 4.387 1 5 GIBFRN O=[N+]([O-])c1ccc(-c2cn3nc(Cc4noc5ccccc54)sc3n2)cc1 ZINC000043024751 210805025 /nfs/dbraw/zinc/80/50/25/210805025.db2.gz SJGDWLKYZKBXOY-UHFFFAOYSA-N 0 0 377.385 4.098 1 5 GIBFRN NC1=NC(=O)c2c3c4ccccc4n4c3c3c(c5ccccc5n3CSC4)c21 ZINC000028762581 581098540 /nfs/dbraw/zinc/09/85/40/581098540.db2.gz PKEVFEAVPXEIMB-UHFFFAOYSA-N 0 0 382.448 4.423 1 5 GIBFRN Cn1c(=O)n(-c2c3ccccc3c(Cl)c3ccccc32)n(C(C)(C)C)c1=O ZINC000001652838 212252036 /nfs/dbraw/zinc/25/20/36/212252036.db2.gz INBBOFPYFCXYBM-UHFFFAOYSA-N 0 0 381.863 4.053 1 5 GIBFRN Cc1cccc(C)c1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C ZINC000014948536 221318727 /nfs/dbraw/zinc/31/87/27/221318727.db2.gz XQGVPPMHXIAEPH-IIUCQXFBSA-N 0 0 381.476 4.296 1 5 GIBFRN C=CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1 ZINC000072109090 222205906 /nfs/dbraw/zinc/20/59/06/222205906.db2.gz QLQDUFVBFAZBGD-UHFFFAOYSA-N 0 0 388.448 4.300 1 5 GIBFRN COc1cccc(Nc2nc3c(cc(Cl)cc3[N+](=O)[O-])c(O)c2C(C)=O)c1 ZINC000084614680 222318026 /nfs/dbraw/zinc/31/80/26/222318026.db2.gz IHZHCOVAVMDLDD-UHFFFAOYSA-N 0 0 387.779 4.457 1 5 GIBFRN COc1ccc(Nc2nc3c(cc(Cl)cc3[N+](=O)[O-])c(O)c2C(C)=O)cc1 ZINC000084616630 222318559 /nfs/dbraw/zinc/31/85/59/222318559.db2.gz UWUAXYHLJZBGOV-UHFFFAOYSA-N 0 0 387.779 4.457 1 5 GIBFRN Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)ccc1F ZINC000071316897 222179905 /nfs/dbraw/zinc/17/99/05/222179905.db2.gz MNCPYNULVVMREA-UHFFFAOYSA-N 0 0 397.413 4.026 1 5 GIBFRN C[N+](C)(C)CCO[P@](=O)([O-])OCCCCC=C1C2CC3CC(C2)CC1C3 ZINC000027874113 717115295 /nfs/dbraw/zinc/11/52/95/717115295.db2.gz CPJQSEMKRVEGEN-UHFFFAOYSA-O 0 0 386.493 4.379 1 5 GIBFRN CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C ZINC000014948518 221318520 /nfs/dbraw/zinc/31/85/20/221318520.db2.gz MVHRCJQCKYPDRL-IIUCQXFBSA-N 0 0 381.476 4.242 1 5 GIBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2CCC(=O)C[C@@H]2C1 ZINC000068267588 222170860 /nfs/dbraw/zinc/17/08/60/222170860.db2.gz UFZMINRGVALSIK-CQSZACIVSA-N 0 0 391.467 4.108 1 5 GIBFRN COc1ccc([C@H]2NC(=S)Nc3c4ccc5ccccc5c4oc(=O)c32)cc1 ZINC000006484474 220936614 /nfs/dbraw/zinc/93/66/14/220936614.db2.gz ZTZZIVRNXTXKNC-GOSISDBHSA-N 0 0 388.448 4.344 1 5 GIBFRN C[C@@H](c1ccccc1)n1c(N)c(-c2ccccn2)c2ccc([N+](=O)[O-])cc2c1=O ZINC000013222991 221263925 /nfs/dbraw/zinc/26/39/25/221263925.db2.gz FSLZYYGUKOWGJO-AWEZNQCLSA-N 0 0 386.411 4.163 1 5 GIBFRN Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(F)c5)c4c3c2)cn1 ZINC000071329068 222182236 /nfs/dbraw/zinc/18/22/36/222182236.db2.gz WQPJHFLXEKRKAS-UHFFFAOYSA-N 0 0 388.377 4.218 1 5 GIBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCCc1ccc(-c3ccc(F)cc3)cc1)C2 ZINC000072123337 222208966 /nfs/dbraw/zinc/20/89/66/222208966.db2.gz GWDPTHLUGMWKFZ-IBGZPJMESA-N 0 0 397.406 4.008 1 5 GIBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2[C@H](O)[C@@H]2CCC[N+]2([O-])C1 ZINC000014824805 717111293 /nfs/dbraw/zinc/11/12/93/717111293.db2.gz SHQULSXBVKOENG-MLGOWYMSSA-N 0 0 395.455 4.043 1 5 GIBFRN O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CSC3 ZINC000000835647 212187179 /nfs/dbraw/zinc/18/71/79/212187179.db2.gz ILAIMJWAIMLLFX-UHFFFAOYSA-N 0 0 383.432 4.448 1 5 GIBFRN O=C(Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1)C1CC1 ZINC000013660913 221279594 /nfs/dbraw/zinc/27/95/94/221279594.db2.gz DZYZTAAFGGAFMW-UHFFFAOYSA-N 0 0 380.385 4.361 3 5 GIBFRN O=[N+]([O-])c1nccn1CCCCNc1nc(-c2ccccc2)nc2ccccc21 ZINC000073168088 222268084 /nfs/dbraw/zinc/26/80/84/222268084.db2.gz MDBWSRXNCXMOLU-UHFFFAOYSA-N 0 0 388.431 4.294 1 5 GIBFRN Cc1cc(C)cc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@+](C)([O-])[C@@H]2N3C)c1 ZINC000261192047 717179501 /nfs/dbraw/zinc/17/95/01/717179501.db2.gz ZOEYZOHSNFBLBQ-XTJBDQBJSA-N 0 0 381.476 4.296 1 5 GIBFRN COc1cc(-c2ccc3c(c2)Nc2ccc([N+](=O)[O-])cc2NC3=O)ccc1O ZINC000038495812 221880544 /nfs/dbraw/zinc/88/05/44/221880544.db2.gz MDJCUXFFMNEBHG-UHFFFAOYSA-N 0 0 377.356 4.285 1 5 GIBFRN COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@@+]2([O-])CCC[C@@H]2[C@@H]1O ZINC000253666481 717167156 /nfs/dbraw/zinc/16/71/56/717167156.db2.gz LDYKNAJDTNPEPC-YGOYIFOWSA-N 0 0 395.455 4.043 1 5 GIBFRN CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-] ZINC000013528708 221271591 /nfs/dbraw/zinc/27/15/91/221271591.db2.gz WJBWYGYWSFXTLU-UHFFFAOYSA-N 0 0 389.209 4.443 1 5 GIBFRN O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(F)ccc2F)cc1NN1CCCCC1 ZINC000015936250 221352092 /nfs/dbraw/zinc/35/20/92/221352092.db2.gz RHJQYTBXJXXWCH-UHFFFAOYSA-N 0 0 394.334 4.386 3 5 GIBFRN Cc1ccc(-n2cnc3c4c5nc(=S)sc-5c[nH]c4sc3c2=O)cc1 ZINC000028827146 221684276 /nfs/dbraw/zinc/68/42/76/221684276.db2.gz NXMGTJOJPFRFER-UHFFFAOYSA-N 0 0 382.495 4.202 1 5 GIBFRN CSc1ccc(Cc2nnc3sc(-c4ccc([N+](=O)[O-])cc4)nn23)cc1 ZINC000045498866 221964302 /nfs/dbraw/zinc/96/43/02/221964302.db2.gz YDVXNJVVWRETPJ-UHFFFAOYSA-N 0 0 383.458 4.074 1 5 GIBFRN O=C(c1ccccc1)c1nc2ccccc2n2c(-c3ccc([N+](=O)[O-])cc3)nnc12 ZINC000064540672 222072414 /nfs/dbraw/zinc/07/24/14/222072414.db2.gz IGCPVOMHJUWJPV-UHFFFAOYSA-N 0 0 395.378 4.084 1 5 GIBFRN O=[N+]([O-])c1ccc(C2=NC(=S)N[C@H](c3ccc(Br)cc3)C2)cc1 ZINC000103165062 222490081 /nfs/dbraw/zinc/49/00/81/222490081.db2.gz MOSMSJLUNUAGBI-AWEZNQCLSA-N 0 0 390.262 4.166 1 5 GIBFRN CS[C@H]1S[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]2CC(C)(C)CC(=O)[C@H]21 ZINC000169369515 222537598 /nfs/dbraw/zinc/53/75/98/222537598.db2.gz LNPLHXQOMCAECE-UOJCXKCYSA-N 0 0 379.503 4.204 1 5 GIBFRN CCCCNc1c(=O)nc2c3cccc4c3c(ccc4N3CCSCC3)c1-2 ZINC000095593728 535294922 /nfs/dbraw/zinc/29/49/22/535294922.db2.gz VWXKRYCZXIHSPX-UHFFFAOYSA-N 0 0 377.513 4.494 1 5 GIBFRN COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-] ZINC000003815199 220667242 /nfs/dbraw/zinc/66/72/42/220667242.db2.gz CZBTZBBBQGIOGA-UHFFFAOYSA-N 0 0 375.182 4.053 1 5 GIBFRN CC(C)(O)CCc1ccc(O)c2oc3cc4c(c(O)c3c(=O)c12)C=CC(C)(C)O4 ZINC000014613749 221313183 /nfs/dbraw/zinc/31/31/83/221313183.db2.gz VIMVNUNYFFLZDN-UHFFFAOYSA-N 0 0 396.439 4.245 1 5 biogenic,in-vitro GIBFRN