smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)/N=N\c1ccnc2ccc(I)cc12 ZINC000105391893 204145783 /nfs/dbraw/zinc/14/57/83/204145783.db2.gz DWHAZHGFTYXVPA-PFONDFGASA-N 0 0 326.141 3.400 1 10 EGCFRN O=C(N=NC1C(=O)Nc2ccc(F)cc21)[C@H]1COc2ccccc2O1 ZINC000101650459 204016321 /nfs/dbraw/zinc/01/63/21/204016321.db2.gz LNUJHRYWQNZNCN-YYZBOFOMSA-N 0 0 341.298 3.463 1 10 EGCFRN O=C1c2ccccc2C(=O)C1C1=NC(=O)N[C@H](/C=C/c2ccccc2)C1 ZINC000103066399 204059900 /nfs/dbraw/zinc/05/99/00/204059900.db2.gz SNSPYXAFPBEKAM-PLSXKVAHSA-N 0 0 344.370 3.318 1 10 EGCFRN CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(-c2ccc(O)c(O)c2)c[nH]c1=O ZINC000013373866 560215343 /nfs/dbraw/zinc/21/53/43/560215343.db2.gz SFWFNVOTIWZXMZ-QWRGUYRKSA-N 0 0 345.395 3.414 1 10 in-vitro EGCFRN COc1ccc(C2=NN[C@@]3(S2)C(=O)Nc2ccc(Cl)cc23)cc1 ZINC000028824735 202177781 /nfs/dbraw/zinc/17/77/81/202177781.db2.gz CRWOZUDCPSMNEQ-INIZCTEOSA-N 0 0 345.811 3.152 1 10 EGCFRN CC1(C)O[C@H]2c3ccc(O)cc3OC[C@@]2(Cc2ccc(O)c(O)c2)O1 ZINC000034165775 202272360 /nfs/dbraw/zinc/27/23/60/202272360.db2.gz RLPKXRROWWXWLU-PKOBYXMFSA-N 0 0 344.363 3.001 1 10 biogenic,in-vitro EGCFRN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H]([C@H]1CC=CCC1)N2 ZINC000003893906 201583065 /nfs/dbraw/zinc/58/30/65/201583065.db2.gz DNJCOYQCPWJMLI-OWCBBSPXSA-N 0 0 330.453 3.144 1 10 EGCFRN CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)/C1=C/c1ccccc1O ZINC000100807897 219107044 /nfs/dbraw/zinc/10/70/44/219107044.db2.gz YAIJKHXXALVHKX-XNTDXEJSSA-N 0 0 340.766 3.488 1 10 EGCFRN CC/C=C\C[C@@H]1C(=O)CC[C@H]1CC(=O)NCCc1ccc(O)c(O)c1 ZINC000040872310 202466742 /nfs/dbraw/zinc/46/67/42/202466742.db2.gz AFMCJUGPIJIAOB-HFZJXRFXSA-N 0 0 345.439 3.098 1 10 EGCFRN CCCCO[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 ZINC000005821542 201664328 /nfs/dbraw/zinc/66/43/28/201664328.db2.gz AGHKRGKRLNLFJD-RBUKOAKNSA-N 0 0 346.379 3.371 1 10 EGCFRN O=c1cc(-c2ccccc2)oc2c(C[NH+]3CCCC3)c([O-])cc(O)c12 ZINC000072124365 203164861 /nfs/dbraw/zinc/16/48/61/203164861.db2.gz GKJFTAHRQKCPRS-UHFFFAOYSA-N 0 0 337.375 3.467 1 10 EGCFRN CCN1CCc2cc(CNC(=O)Nc3cccc4c3cnn4C)ccc21 ZINC000014973578 201945942 /nfs/dbraw/zinc/94/59/42/201945942.db2.gz GOZSIGIHYMBLDA-UHFFFAOYSA-N 0 0 349.438 3.277 1 10 EGCFRN COc1ccc(C2=NN[C@]3(S2)C(=O)Nc2ccc(Cl)cc23)cc1 ZINC000028824736 202177955 /nfs/dbraw/zinc/17/79/55/202177955.db2.gz CRWOZUDCPSMNEQ-MRXNPFEDSA-N 0 0 345.811 3.152 1 10 EGCFRN O=C(NCCc1ccc(Cl)cc1)N1CCc2cc(O)c(O)cc2C1 ZINC000029131771 202181746 /nfs/dbraw/zinc/18/17/46/202181746.db2.gz BEVKMBYRCPSWIG-UHFFFAOYSA-N 0 0 346.814 3.062 1 10 EGCFRN CC(C)c1cc(C(=O)N2CCc3ccccc3C2)c(O)c(O)c1O ZINC000029464740 202187057 /nfs/dbraw/zinc/18/70/57/202187057.db2.gz BHMAXGYZHGTXAG-UHFFFAOYSA-N 0 0 327.380 3.125 1 10 EGCFRN C[C@H](CO)c1cc2c(c(O)c1O)C[C@@]1(O)CCCC(C)(C)[C@@H]1CC2 ZINC000045261713 202547456 /nfs/dbraw/zinc/54/74/56/202547456.db2.gz NBTJLUQKBYDWKJ-QROBEVECSA-N 0 0 334.456 3.240 1 10 EGCFRN CO[C@]12C(=C(C3CC3)C1c1cccnc1)C(=O)c1ccccc1C2=O ZINC000096934707 203902076 /nfs/dbraw/zinc/90/20/76/203902076.db2.gz ZKWCQHZWGLYSKQ-NQIIRXRSSA-N 0 0 331.371 3.339 1 10 EGCFRN CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](O)[C@@H]2OC3=O ZINC000013383634 201056817 /nfs/dbraw/zinc/05/68/17/201056817.db2.gz UXVPWKDITRJELA-WWNBULGVSA-N 0 0 346.423 3.258 1 10 biogenic,in-man EGCFRN Cc1nc(N)sc1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000101602022 204013613 /nfs/dbraw/zinc/01/36/13/204013613.db2.gz CXQQIYUROQSAER-VHEBQXMUSA-N 0 0 328.401 3.247 1 10 EGCFRN CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)NCCc1ccc(O)c(O)c1 ZINC000040872312 213395665 /nfs/dbraw/zinc/39/56/65/213395665.db2.gz AFMCJUGPIJIAOB-JNXQLMTMSA-N 0 0 345.439 3.098 1 10 EGCFRN Cc1nc2c(c3c1C(=O)c1c(O)cccc1C3=O)C(=O)CC(C)(C)C2 ZINC000040393955 213296819 /nfs/dbraw/zinc/29/68/19/213296819.db2.gz DPPHTZVOSLOGOI-UHFFFAOYSA-N 0 0 335.359 3.026 1 10 EGCFRN O=C(c1ccccc1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21 ZINC000003834107 210079094 /nfs/dbraw/zinc/07/90/94/210079094.db2.gz UHAYRLFHKPULPX-UHFFFAOYSA-N 0 0 335.315 3.305 1 10 EGCFRN CN(C)c1ccc([C@@H]2SCCN2C(=O)COc2ccccc2)cc1 ZINC000040575836 213353784 /nfs/dbraw/zinc/35/37/84/213353784.db2.gz GQWIWUVZKSPEKN-IBGZPJMESA-N 0 0 342.464 3.406 1 10 EGCFRN COC(=O)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O ZINC000005852897 210548741 /nfs/dbraw/zinc/54/87/41/210548741.db2.gz YLBBHIUTKIEAIT-QHHAFSJGSA-N 0 0 337.331 3.309 1 10 EGCFRN O=C1Nc2ccccc2C1N=NC1=NS(=O)(=O)c2ccccc21 ZINC000102600101 219213029 /nfs/dbraw/zinc/21/30/29/219213029.db2.gz HZJOUUKKJISNMW-ZCXUNETKSA-N 0 0 326.337 3.106 1 10 EGCFRN CCc1nc(N2CCN(c3ccc(OC(C)C)cc3C)C[C@@H]2C)no1 ZINC000103252675 219276142 /nfs/dbraw/zinc/27/61/42/219276142.db2.gz JETUWKUAWWKCSC-HNNXBMFYSA-N 0 0 344.459 3.443 1 10 EGCFRN C[C@H]1Oc2cc3oc4c(O)c(O)ccc4c(=O)c3c(O)c2C1(C)C ZINC000013125732 211525014 /nfs/dbraw/zinc/52/50/14/211525014.db2.gz UMGNGSNVYJDUQS-SSDOTTSWSA-N 0 0 328.320 3.122 3 10 biogenic,in-vitro EGCFRN O=C(NCCF)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@@H]21 ZINC000169296832 226237658 /nfs/dbraw/zinc/23/76/58/226237658.db2.gz KIEAPLSWUVOPKW-MJVIPROJSA-N 0 0 344.308 3.125 1 10 EGCFRN O=C(c1ccc[nH]1)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O ZINC000071295564 215756121 /nfs/dbraw/zinc/75/61/21/215756121.db2.gz HWIJNEYNLNZLHH-KRWDZBQOSA-N 0 0 332.363 3.107 1 10 EGCFRN Cn1cccc1-c1nc2c(ccc3c2C(=O)c2ccccc2C3=O)[nH]1 ZINC000103287064 219283300 /nfs/dbraw/zinc/28/33/00/219283300.db2.gz ZKWPROKRMXLLPJ-UHFFFAOYSA-N 0 0 327.343 3.344 1 10 EGCFRN O=C(NC[C@@H]1CCCO1)c1ccc(/C=C\c2ccc(O)c(O)c2)cc1 ZINC000028823006 212639083 /nfs/dbraw/zinc/63/90/83/212639083.db2.gz HDPFMCMDLYCCFT-LIMHQNJXSA-N 0 0 339.391 3.177 1 10 EGCFRN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H]([C@H]1CC=CCC1)N2 ZINC000003893908 295289367 /nfs/dbraw/zinc/28/93/67/295289367.db2.gz DNJCOYQCPWJMLI-FRQROOTJSA-N 0 0 330.453 3.144 1 10 EGCFRN COc1cc2oc(-c3ccc(O)c(O)c3OC)c(C=O)c2c(O)c1 ZINC000015117903 560228503 /nfs/dbraw/zinc/22/85/03/560228503.db2.gz VUKCFTVODWLXPK-UHFFFAOYSA-N 0 0 330.292 3.046 1 10 biogenic,in-vitro EGCFRN Nc1ccc(C2(c3ccc(N)cc3)C(=O)c3ccccc3C2=O)cc1 ZINC000098084409 219081045 /nfs/dbraw/zinc/08/10/45/219081045.db2.gz LXLAWOILCYJHJC-UHFFFAOYSA-N 0 0 328.371 3.216 1 10 EGCFRN Nc1ccc(CN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)cc1 ZINC000103254221 219276990 /nfs/dbraw/zinc/27/69/90/219276990.db2.gz VSRFFDMTPYCHJR-UHFFFAOYSA-N 0 0 347.330 3.126 1 10 EGCFRN COc1c(C)c(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1C ZINC000014727455 560225081 /nfs/dbraw/zinc/22/50/81/560225081.db2.gz QDEUSJBJDJYZOM-UHFFFAOYSA-N 0 0 328.320 3.202 1 10 biogenic,in-vitro EGCFRN CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@H]1[C@H](OC3=O)C2=O ZINC000014688360 560224466 /nfs/dbraw/zinc/22/44/66/560224466.db2.gz SWVDNEGGBBYXGS-HLIPFELVSA-N 0 0 344.407 3.407 1 10 biogenic,in-vitro EGCFRN C[C@H]1c2c(cc(O)c3c(=O)c4ccc(O)c(O)c4oc23)OC1(C)C ZINC000085646247 290996262 /nfs/dbraw/zinc/99/62/62/290996262.db2.gz CXVIOKUKRAYTPO-ZETCQYMHSA-N 0 0 328.320 3.338 1 10 biogenic,in-vitro EGCFRN Nc1ccc(CN2C(=O)c3cccc4c([N+](=O)[O-])ccc(c43)C2=O)cc1 ZINC000103254210 219277133 /nfs/dbraw/zinc/27/71/33/219277133.db2.gz CBMHVLRVZAIIRO-UHFFFAOYSA-N 0 0 347.330 3.126 1 10 EGCFRN O=C1Nc2ccccc2C1N=NC1=NS(=O)(=O)c2ccccc21 ZINC000018181873 211987928 /nfs/dbraw/zinc/98/79/28/211987928.db2.gz HZJOUUKKJISNMW-ISLYRVAYSA-N 0 0 326.337 3.106 1 10 EGCFRN CC(=O)N1N=C(c2c(O)ccc3ccccc32)C[C@@H]1C(=O)c1ccco1 ZINC000005855418 210548767 /nfs/dbraw/zinc/54/87/67/210548767.db2.gz UOOGYSAHQAMOKC-MRXNPFEDSA-N 0 0 348.358 3.346 1 10 EGCFRN NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H]([C@@H]1CC=CCC1)N2 ZINC000169295055 226238155 /nfs/dbraw/zinc/23/81/55/226238155.db2.gz DNJCOYQCPWJMLI-SCFUHWHPSA-N 0 0 330.453 3.144 1 10 EGCFRN COc1ccc(S(=O)(=O)N=NC2c3ccccc3NC2=O)cc1 ZINC000101549576 219135417 /nfs/dbraw/zinc/13/54/17/219135417.db2.gz FFADRNSNSAWWMA-ISLYRVAYSA-N 0 0 331.353 3.355 1 10 EGCFRN CC1=NN(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2O)C1 ZINC000071340987 215763608 /nfs/dbraw/zinc/76/36/08/215763608.db2.gz HFSCUGRKIMEXGT-MRXNPFEDSA-N 0 0 330.409 3.212 1 10 EGCFRN COc1ccc(S(=O)(=O)N=NC2c3ccccc3NC2=O)cc1 ZINC000017778832 211972634 /nfs/dbraw/zinc/97/26/34/211972634.db2.gz FFADRNSNSAWWMA-ZCXUNETKSA-N 0 0 331.353 3.355 1 10 EGCFRN O=C1N=C(NCc2ccccc2)SC1=Cc1c[nH]c2ncccc12 ZINC000040411135 213299942 /nfs/dbraw/zinc/29/99/42/213299942.db2.gz IDACMLAHOLNUAW-DHDCSXOGSA-N 0 0 334.404 3.323 1 10 EGCFRN CN(C)c1ccc([C@H]2SCCN2C(=O)COc2ccccc2)cc1 ZINC000040575834 213354099 /nfs/dbraw/zinc/35/40/99/213354099.db2.gz GQWIWUVZKSPEKN-LJQANCHMSA-N 0 0 342.464 3.406 1 10 EGCFRN CC1=C(C(=O)OCC2CCCCC2)[C@H](c2ccccc2O)NC(=O)N1 ZINC000073314330 216376859 /nfs/dbraw/zinc/37/68/59/216376859.db2.gz KUBAVBUXUJCRMO-KRWDZBQOSA-N 0 0 344.411 3.144 1 10 EGCFRN CN(C)c1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NC(=O)N2)cc1 ZINC000103162017 219263941 /nfs/dbraw/zinc/26/39/41/219263941.db2.gz ORTGPCSALZQBGR-MRXNPFEDSA-N 0 0 338.367 3.305 1 10 EGCFRN Oc1ccc(/C=C/[C@@H]2C[C@@H](O)CCc3cc(O)c(O)cc32)cc1O ZINC000070455199 290996772 /nfs/dbraw/zinc/99/67/72/290996772.db2.gz MRNGQDIXPSBGLO-QSNCJDHVSA-N 0 0 328.364 3.003 1 10 biogenic,in-vitro EGCFRN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H]([C@@H]1CC=CCC1)N2 ZINC000169295054 283541670 /nfs/dbraw/zinc/54/16/70/283541670.db2.gz DNJCOYQCPWJMLI-OYUZRVEBSA-N 0 0 330.453 3.144 1 10 EGCFRN CO[C@@]12C(=C(C3CC3)C1c1ccccn1)C(=O)c1ccccc1C2=O ZINC000103152117 204064478 /nfs/dbraw/zinc/06/44/78/204064478.db2.gz SWELDZSHHQGRTA-GHTZIAJQSA-N 0 0 331.371 3.339 1 10 EGCFRN CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(N)cc1 ZINC000028762562 202177230 /nfs/dbraw/zinc/17/72/30/202177230.db2.gz GTHGMQHQPVDFRV-UHFFFAOYSA-N 0 0 335.835 3.225 1 10 EGCFRN CNC1=NC(=O)C(=Cc2cc(C)n(-c3ccccc3F)c2C)S1 ZINC000073141069 203258051 /nfs/dbraw/zinc/25/80/51/203258051.db2.gz MPCYJIHJJZOVPW-DHDCSXOGSA-N 0 0 329.400 3.423 1 10 EGCFRN CCOc1ccc2c(c1)sc1[n+]2c([O-])c(CC)c(=O)n1CC1CC1 ZINC000100971740 204000284 /nfs/dbraw/zinc/00/02/84/204000284.db2.gz UFAXABPZNIVOPU-ZDUSSCGKSA-N 0 0 345.444 3.011 1 10 EGCFRN NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H]([C@H]1CC=CCC1)N2 ZINC000013118279 207348472 /nfs/dbraw/zinc/34/84/72/207348472.db2.gz DNJCOYQCPWJMLI-CTNYNGJSSA-N 0 0 330.453 3.144 1 10 EGCFRN O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1ccccc1O ZINC000035242418 202292963 /nfs/dbraw/zinc/29/29/63/202292963.db2.gz JFOQNTNATRAQKE-UHFFFAOYSA-N 0 0 336.269 3.276 1 10 EGCFRN CO[C@]12C(=C(C3CC3)C1c1ccccn1)C(=O)c1ccccc1C2=O ZINC000103152114 204064969 /nfs/dbraw/zinc/06/49/69/204064969.db2.gz SWELDZSHHQGRTA-RXVVDRJESA-N 0 0 331.371 3.339 1 10 EGCFRN CO[C@@]12C(=C(C3CC3)C1c1cccnc1)C(=O)c1ccccc1C2=O ZINC000103152122 204064995 /nfs/dbraw/zinc/06/49/95/204064995.db2.gz ZKWCQHZWGLYSKQ-GHTZIAJQSA-N 0 0 331.371 3.339 1 10 EGCFRN O=C1OCc2c1cc1ccc3c(c1c2-c1ccc(O)c(O)c1)OCO3 ZINC000045335494 202549232 /nfs/dbraw/zinc/54/92/32/202549232.db2.gz ICHRBWSMWMEDRM-UHFFFAOYSA-N 0 0 336.299 3.317 1 10 EGCFRN CCN(CC)Cc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O ZINC000026672759 202147055 /nfs/dbraw/zinc/14/70/55/202147055.db2.gz QWLIKFWCIBHHIP-UHFFFAOYSA-N 0 0 339.391 3.018 1 10 EGCFRN Cc1ccc(-c2ccc(F)cc2)n1CCC[C@@H]1C[C@@H](O)CC(=O)O1 ZINC000026835884 202148906 /nfs/dbraw/zinc/14/89/06/202148906.db2.gz SNRLXLKLVVFAQQ-IAGOWNOFSA-N 0 0 331.387 3.449 1 10 EGCFRN CN1CCO[C@](O)(c2ccc3c(c2)N(C)c2ccccc2S3)C1 ZINC000169307097 529791205 /nfs/dbraw/zinc/79/12/05/529791205.db2.gz YYNJJGDTZUNLPJ-SFHVURJKSA-N 0 0 328.437 3.026 1 10 EGCFRN Clc1cc(N=NN2CCCC2)cc(Cl)c1NC1=NCCN1 ZINC000100688216 219104224 /nfs/dbraw/zinc/10/42/24/219104224.db2.gz WJMFHCMXFVRNLY-FMQUCBEESA-N 0 0 327.219 3.459 1 10 EGCFRN CCOc1ccc(N2CCN(c3noc(CC)n3)[C@@H](C)C2)c(C)c1 ZINC000103252672 219276423 /nfs/dbraw/zinc/27/64/23/219276423.db2.gz IDCAZOYSDXUCSQ-AWEZNQCLSA-N 0 0 330.432 3.054 1 10 EGCFRN CC1=C(C(=O)OCC2CCCCC2)[C@@H](c2ccccc2O)NC(=O)N1 ZINC000073314332 216376530 /nfs/dbraw/zinc/37/65/30/216376530.db2.gz KUBAVBUXUJCRMO-QGZVFWFLSA-N 0 0 344.411 3.144 1 10 EGCFRN CCOCc1c(OC)cc2c(c1OC)C(=O)c1ccccc1C2=O ZINC000098083744 219081307 /nfs/dbraw/zinc/08/13/07/219081307.db2.gz YEIXBQLNJAGNKS-UHFFFAOYSA-N 0 0 326.348 3.016 1 10 EGCFRN CC(=O)N1N=C(c2ccc(O)cc2O)C[C@H]1c1ccc(Cl)cc1 ZINC000013560432 211579037 /nfs/dbraw/zinc/57/90/37/211579037.db2.gz HVOUDQYHUCMRDA-INIZCTEOSA-N 0 0 330.771 3.449 1 10 EGCFRN CC1(C)C=Cc2c(cc(O)c3c(=O)c4c(O)c(O)ccc4oc23)O1 ZINC000014780240 560226248 /nfs/dbraw/zinc/22/62/48/560226248.db2.gz QFCIGJXDFQIUTI-UHFFFAOYSA-N 0 0 326.304 3.247 1 10 biogenic,in-vitro EGCFRN CN1CCc2cc(OCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000066074309 215006305 /nfs/dbraw/zinc/00/63/05/215006305.db2.gz MMZBXOUZUBNDST-OAHLLOKOSA-N 0 0 329.371 3.198 1 10 EGCFRN CCn1c2ccccc2c2c1C(=O)c1c3ccccc3[n+]([O-])cc1C2=O ZINC000084757561 217642297 /nfs/dbraw/zinc/64/22/97/217642297.db2.gz SRJSAPKMISGVFB-UHFFFAOYSA-N 0 0 342.354 3.223 1 10 EGCFRN CN1c2ccc(F)cc2C(=O)N2CCc3c4cc(O)ccc4[nH]c3[C@@H]12 ZINC000095555228 218435927 /nfs/dbraw/zinc/43/59/27/218435927.db2.gz PLPWVVCBUWODOH-SFHVURJKSA-N 0 0 337.354 3.160 1 10 EGCFRN O=C(NC1CC1)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@@H]21 ZINC000169293540 226238008 /nfs/dbraw/zinc/23/80/08/226238008.db2.gz UFNAFOTWOKHFSY-XUJVJEKNSA-N 0 0 338.329 3.318 1 10 EGCFRN NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H]([C@H]1CC=CCC1)N2 ZINC000003893907 295289529 /nfs/dbraw/zinc/28/95/29/295289529.db2.gz DNJCOYQCPWJMLI-AZAGILFBSA-N 0 0 330.453 3.144 1 10 EGCFRN COc1ccc([C@H]2Nc3ccccc3N[C@H]2c2ccc(=O)[nH]n2)cc1 ZINC000098085580 219081009 /nfs/dbraw/zinc/08/10/09/219081009.db2.gz DJBLTJTVJPZRAE-MOPGFXCFSA-N 0 0 334.379 3.099 1 10 EGCFRN COc1cc2cccc3c2c(c1)C(=O)N(Cc1ccc(N)cc1)C3=O ZINC000103254235 219275961 /nfs/dbraw/zinc/27/59/61/219275961.db2.gz KLGOEVCOXFRKLC-UHFFFAOYSA-N 0 0 332.359 3.227 1 10 EGCFRN O=C(NC1CC1)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]21 ZINC000015952439 211872102 /nfs/dbraw/zinc/87/21/02/211872102.db2.gz UFNAFOTWOKHFSY-YWPYICTPSA-N 0 0 338.329 3.318 3 10 EGCFRN COc1ccc([C@H]2CC(c3ccc(O)cc3)=NN2C(C)=O)c(OC)c1 ZINC000013560430 211578756 /nfs/dbraw/zinc/57/87/56/211578756.db2.gz IAFZMTVQDVELPN-GOSISDBHSA-N 0 0 340.379 3.107 1 10 EGCFRN CCOC(=O)c1cccc(N=Nc2[nH]cnc2C=CC(=O)OC)c1 ZINC000005801091 210538918 /nfs/dbraw/zinc/53/89/18/210538918.db2.gz MVDXZMSQEGHTSK-QMDIKIHDSA-N 0 0 328.328 3.188 1 10 EGCFRN O=C(NCc1ccccc1O)Nc1nc(-c2ccncc2)cs1 ZINC000165780804 226136605 /nfs/dbraw/zinc/13/66/05/226136605.db2.gz AAJJTYFYVYZEFM-UHFFFAOYSA-N 0 0 326.381 3.232 1 10 EGCFRN O=C(NCCF)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@@H]21 ZINC000169296831 226238219 /nfs/dbraw/zinc/23/82/19/226238219.db2.gz KIEAPLSWUVOPKW-SUNKGSAMSA-N 0 0 344.308 3.125 1 10 EGCFRN CCOc1ccc2c(c1)sc1[n+]2c([O-])c(CC)c(=O)n1CC1CC1 ZINC000100971747 219112537 /nfs/dbraw/zinc/11/25/37/219112537.db2.gz UFAXABPZNIVOPU-CYBMUJFWSA-N 0 0 345.444 3.011 1 10 EGCFRN 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SEMXIXNAPAQMSP-UHFFFAOYSA-N 0 0 331.397 3.218 1 10 EGCFRN CN(C)c1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NC(=O)N2)cc1 ZINC000103162015 219264045 /nfs/dbraw/zinc/26/40/45/219264045.db2.gz ORTGPCSALZQBGR-INIZCTEOSA-N 0 0 338.367 3.305 1 10 EGCFRN CN1c2ccccc2C(N=NC(=O)[C@@H]2COc3ccccc3O2)C1=O ZINC000101571309 219140389 /nfs/dbraw/zinc/14/03/89/219140389.db2.gz GAXICPNENSDXRJ-CVTQAYBASA-N 0 0 337.335 3.334 1 10 EGCFRN C[NH+](C)Cc1ccc2c(sc3nc4n(c(=O)c23)CCCCC4)c1[O-] ZINC000025953064 212501908 /nfs/dbraw/zinc/50/19/08/212501908.db2.gz RROULCJRFKQOLA-UHFFFAOYSA-N 0 0 343.452 3.105 1 10 EGCFRN CCOC(=O)c1c2cc(CC)ccn2c2c1C(=O)c1ccccc1C2=O ZINC000073240438 216367817 /nfs/dbraw/zinc/36/78/17/216367817.db2.gz KJNYEQYOEFMWNG-UHFFFAOYSA-N 0 0 347.370 3.454 1 10 EGCFRN COC(=O)c1cc(/N=N/c2sc(N)nc2C)cc(C(=O)OC)c1 ZINC000098085863 219080949 /nfs/dbraw/zinc/08/09/49/219080949.db2.gz CXJZFJNVSZSPIZ-ISLYRVAYSA-N 0 0 334.357 3.022 1 10 EGCFRN CC/C=C\C[C@H]1C(=O)CC[C@H]1CC(=O)NCCc1ccc(O)c(O)c1 ZINC000040872308 213395748 /nfs/dbraw/zinc/39/57/48/213395748.db2.gz AFMCJUGPIJIAOB-MYIWKSEUSA-N 0 0 345.439 3.098 1 10 EGCFRN C[C@@H](CO)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O ZINC000039350686 213234123 /nfs/dbraw/zinc/23/41/23/213234123.db2.gz MWLHJCBZAWPKEY-UEHSGRLWSA-N 0 0 346.423 3.259 1 10 EGCFRN CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)NCCc1ccc(O)c(O)c1 ZINC000038208466 213205940 /nfs/dbraw/zinc/20/59/40/213205940.db2.gz AFMCJUGPIJIAOB-JGPFYOFESA-N 0 0 345.439 3.098 1 10 EGCFRN COc1ccc(Cn2c(C)nc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000013216725 211535734 /nfs/dbraw/zinc/53/57/34/211535734.db2.gz PUYYBWVHNYXRJH-UHFFFAOYSA-N 0 0 332.359 3.024 1 10 EGCFRN O=[N+]([O-])c1cccc(/N=N\N(CCO)c2cccc([N+](=O)[O-])c2)c1 ZINC000013154787 211531102 /nfs/dbraw/zinc/53/11/02/211531102.db2.gz ZVOPJDWEKZVJSF-NXVVXOECSA-N 0 0 331.288 3.001 1 10 EGCFRN COc1cccc2c1C(=O)N1CCc3c4ccccc4[nH]c3[C@@H]1N2C ZINC000095557406 218436342 /nfs/dbraw/zinc/43/63/42/218436342.db2.gz AVLFPUHBJIXSIY-LJQANCHMSA-N 0 0 333.391 3.323 1 10 EGCFRN COC(=O)CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(C)cc1 ZINC000100515714 219101296 /nfs/dbraw/zinc/10/12/96/219101296.db2.gz UVWDSOCTVSQCTN-GHRIWEEISA-N 0 0 349.390 3.257 3 10 EGCFRN CC1=NN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2O)C1 ZINC000071340986 215763784 /nfs/dbraw/zinc/76/37/84/215763784.db2.gz HFSCUGRKIMEXGT-INIZCTEOSA-N 0 0 330.409 3.212 1 10 EGCFRN O=C1CSC(N2N=C(c3ccccc3)C[C@H]2c2ccccc2O)=N1 ZINC000040914676 213399566 /nfs/dbraw/zinc/39/95/66/213399566.db2.gz PSTZYUFORNONNS-HNNXBMFYSA-N 0 0 337.404 3.173 1 10 EGCFRN CC(=O)N1N=C(c2ccc3ccccc3c2O)C[C@H]1C(=O)c1ccco1 ZINC000005838582 210545299 /nfs/dbraw/zinc/54/52/99/210545299.db2.gz SUZLJZVQFUEUQR-KRWDZBQOSA-N 0 0 348.358 3.346 1 10 EGCFRN O=C1c2ccccc2C(=O)c2c(O)c(Cc3ccccc3)c(O)cc21 ZINC000013376419 560215446 /nfs/dbraw/zinc/21/54/46/560215446.db2.gz FQURQNLGRCILOM-UHFFFAOYSA-N 0 0 330.339 3.464 1 10 biogenic,in-vitro EGCFRN Cc1c(C(=O)Nc2ccc(Cl)cc2)nnn1Cc1ccccc1O ZINC000040860036 213392869 /nfs/dbraw/zinc/39/28/69/213392869.db2.gz 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