smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Cn1cc(/C=C2\Oc3cc([O-])ccc3C2=O)cn1 ZINC000256049526 348305168 /nfs/dbraw/zinc/30/51/68/348305168.db2.gz AIKSYLLTNSGPPI-WCSRMQSCSA-N -1 1 284.315 2.861 40 30 CFEBMM [O-]c1ccc(C=NNc2ccccn2)cc1Br ZINC000005687987 170129432 /nfs/dbraw/zinc/12/94/32/170129432.db2.gz YMMHTWHFJBWWLC-OVCLIPMQSA-N -1 1 292.136 2.996 40 30 CFEBMM N#Cc1c(=O)[n-]ccc1-c1ccccc1Br ZINC000041412381 174549548 /nfs/dbraw/zinc/54/95/48/174549548.db2.gz KSVJGVGTKUNACU-UHFFFAOYSA-N -1 1 275.105 2.676 40 30 CFEBMM Cc1cc(=O)[n-]c(NN=Cc2ccc(Cl)cc2Cl)n1 ZINC000031667445 280301215 /nfs/dbraw/zinc/30/12/15/280301215.db2.gz DPOCHLRFJYIZFM-UUASQNMZSA-N -1 1 297.145 2.831 40 30 CFEBMM CSC(C)(C)/C=N\OC(=O)[N-]C(=O)c1ccccc1 ZINC000016951308 372122976 /nfs/dbraw/zinc/12/29/76/372122976.db2.gz GAMRDBNXXILIPJ-ZROIWOOFSA-N -1 1 280.349 2.680 40 30 CFEBMM [O-]/N=C(/Cc1ccccc1)c1ccc2c(c1)OCO2 ZINC000017157866 372129345 /nfs/dbraw/zinc/12/93/45/372129345.db2.gz IMPCXJKAARCZFQ-SSZFMOIBSA-N -1 1 255.273 2.836 40 30 CFEBMM c1ccc(N=NC(N=Nc2nn[n-]n2)c2ccccc2)cc1 ZINC000004728889 170007160 /nfs/dbraw/zinc/00/71/60/170007160.db2.gz CMGSWPMEQNAYSM-HPHQGHHHSA-N -1 1 292.306 2.757 40 30 CFEBMM Cc1cc(=O)[n-]c(NN=Cc2ccc(Cl)c(Cl)c2)n1 ZINC000031667441 171643136 /nfs/dbraw/zinc/64/31/36/171643136.db2.gz HHSKQLLJGGYGMS-UUASQNMZSA-N -1 1 297.145 2.831 40 30 CFEBMM O=C(/C=C\c1ccc(O)c(O)c1)c1ccc([O-])cc1 ZINC000038147959 346337651 /nfs/dbraw/zinc/33/76/51/346337651.db2.gz UPERCWWUZZKHCL-XFSBKJJWSA-N -1 1 256.257 2.700 40 30 CFEBMM CCOC(=O)C(C#N)=N[N-]c1cccc(Cl)c1Cl ZINC000001720606 371702213 /nfs/dbraw/zinc/70/22/13/371702213.db2.gz PGIMPLVWZGUBOQ-CXUHLZMHSA-N -1 1 286.118 2.848 40 30 CFEBMM O=C(C=C([O-])c1ccccc1)C(=O)Nc1ccc(O)cc1 ZINC000101542299 375639829 /nfs/dbraw/zinc/63/98/29/375639829.db2.gz CFPKZDBCFRWIBF-GDNBJRDFSA-N -1 1 283.283 2.656 40 30 CFEBMM O=C(C=C([O-])C(=O)Nc1ccc(O)cc1)c1ccccc1 ZINC000101542299 375639833 /nfs/dbraw/zinc/63/98/33/375639833.db2.gz CFPKZDBCFRWIBF-GDNBJRDFSA-N -1 1 283.283 2.656 40 30 CFEBMM Cc1cc(=O)[n-]c(NN=Cc2c(O)ccc3ccccc32)n1 ZINC000008619300 170343181 /nfs/dbraw/zinc/34/31/81/170343181.db2.gz RSCIHAAMIYYCJP-MFOYZWKCSA-N -1 1 294.314 2.795 40 30 CFEBMM CC(C)(C)Oc1ccc(C(=O)C=C(O)C(=O)[O-])cc1 ZINC000106679719 186131816 /nfs/dbraw/zinc/13/18/16/186131816.db2.gz CRPYSOVPJODGPN-WQLSENKSSA-N -1 1 264.277 2.573 40 30 CFEBMM O=C(c1ccccc1)c1c([O-])cc(-c2ccccc2)oc1=O ZINC000000358885 371594807 /nfs/dbraw/zinc/59/48/07/371594807.db2.gz PWKVTTYAAUTDHI-MRXNPFEDSA-N -1 1 292.290 2.653 40 30 CFEBMM C=CCCN1CCc2c3ccccc3[nH]c2[C@@H]1C(=O)[O-] ZINC000005600962 371885167 /nfs/dbraw/zinc/88/51/67/371885167.db2.gz WCYRVEUBPWKGDX-OAHLLOKOSA-N -1 1 270.332 2.728 40 30 CFEBMM O=c1ccnc(NN=Cc2ccc(Cl)cc2Cl)[n-]1 ZINC000004158589 285223571 /nfs/dbraw/zinc/22/35/71/285223571.db2.gz DUGVODDHYKEXGW-GIDUJCDVSA-N -1 1 283.118 2.523 40 30 CFEBMM C=CCCN1CCc2c3ccccc3[nH]c2[C@H]1C(=O)[O-] ZINC000001615950 371687663 /nfs/dbraw/zinc/68/76/63/371687663.db2.gz WCYRVEUBPWKGDX-HNNXBMFYSA-N -1 1 270.332 2.728 40 30 CFEBMM Cc1n[n-]c(=S)n1N=Cc1c(F)cccc1Cl ZINC000003305544 371789747 /nfs/dbraw/zinc/78/97/47/371789747.db2.gz OKEUBROAVGUBJJ-WLRTZDKTSA-N -1 1 270.720 2.924 40 30 CFEBMM O=C1N([O-])C2(CCCCC2)/C(=N\O)C12CCCCC2 ZINC000104094297 375767224 /nfs/dbraw/zinc/76/72/24/375767224.db2.gz UDTISGZAMFNQMW-PTNGSMBKSA-N -1 1 266.341 2.701 40 30 CFEBMM Nc1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1F ZINC000095616792 185016435 /nfs/dbraw/zinc/01/64/35/185016435.db2.gz BRZMDESUDCYGTI-UHFFFAOYSA-N -1 1 277.139 2.720 40 30 in-vitro CFEBMM CC(=NNc1nc2ccccc2[nH]1)c1ccc(O)cc1O ZINC000105499084 186060107 /nfs/dbraw/zinc/06/01/07/186060107.db2.gz HNHUMSVDXSBIEW-GIJQJNRQSA-N -1 1 282.303 2.810 40 30 CFEBMM COc1ccc(/C(CNC(=O)OC(C)(C)C)=N\[O-])cc1F ZINC000599884707 350498163 /nfs/dbraw/zinc/49/81/63/350498163.db2.gz ZGLRAZQAQPWUMF-BOPFTXTBSA-N -1 1 298.314 2.537 40 30 CFEBMM O=C(C=Cc1ccco1)CC(=O)C(F)(F)C(F)F ZINC000100316286 375619681 /nfs/dbraw/zinc/61/96/81/375619681.db2.gz QAAXAPMFMSNAQA-ONEGZZNKSA-N -1 1 264.174 2.722 40 30 CFEBMM O=C(C=C([O-])C=Cc1ccco1)C(F)(F)C(F)F ZINC000100316286 375619685 /nfs/dbraw/zinc/61/96/85/375619685.db2.gz QAAXAPMFMSNAQA-ONEGZZNKSA-N -1 1 264.174 2.722 40 30 CFEBMM COc1ccc(NC(=O)C(=O)C=C([O-])c2ccccc2)cc1 ZINC000005724406 170133460 /nfs/dbraw/zinc/13/34/60/170133460.db2.gz CPGYXQXLKIJUIX-LFIBNONCSA-N -1 1 297.310 2.959 40 30 CFEBMM COc1ccc(NC(=O)C([O-])=CC(=O)c2ccccc2)cc1 ZINC000005724406 170133461 /nfs/dbraw/zinc/13/34/61/170133461.db2.gz CPGYXQXLKIJUIX-LFIBNONCSA-N -1 1 297.310 2.959 40 30 CFEBMM [O-]c1oc(-c2ccco2)nc1C=Nc1ccccn1 ZINC000005741312 170135834 /nfs/dbraw/zinc/13/58/34/170135834.db2.gz JGGNYLLHYOFMMJ-OVCLIPMQSA-N -1 1 255.233 2.786 40 30 CFEBMM CCCCc1c(C)nc(NN=Cc2ccco2)[n-]c1=O ZINC000008742076 170353532 /nfs/dbraw/zinc/35/35/32/170353532.db2.gz KGAFHWBJRZDLKI-OQLLNIDSSA-N -1 1 274.324 2.872 40 30 CFEBMM O=C(/C=C\C(=O)c1ccc([O-])cc1)Oc1ccccc1 ZINC000104252120 327238504 /nfs/dbraw/zinc/23/85/04/327238504.db2.gz TYGRIELPKJNHJS-KHPPLWFESA-N -1 1 268.268 2.737 40 30 CFEBMM O=C(COc1cccc(/C=N\[O-])c1)Nc1ccccc1F ZINC000105210174 347728297 /nfs/dbraw/zinc/72/82/97/347728297.db2.gz YFWMKCBWBBCYGI-MFOYZWKCSA-N -1 1 288.278 2.651 40 30 CFEBMM C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1[O-] ZINC000005517603 170107172 /nfs/dbraw/zinc/10/71/72/170107172.db2.gz ITZPEIMZOKETGZ-UHFFFAOYSA-N -1 1 296.326 2.560 40 30 CFEBMM O=C(/C=C/c1ccc(O)c(O)c1)c1ccc([O-])cc1 ZINC000006535314 170211211 /nfs/dbraw/zinc/21/12/11/170211211.db2.gz UPERCWWUZZKHCL-LREOWRDNSA-N -1 1 256.257 2.700 40 30 CFEBMM CC(N=Nc1ccc(C(=O)[O-])cc1)c1ccc(O)cc1 ZINC000005638734 371885214 /nfs/dbraw/zinc/88/52/14/371885214.db2.gz MWNAGTIAJQLCHQ-MHWRWJLKSA-N -1 1 270.288 2.927 40 30 CFEBMM CCOC(=O)C(C#N)=N[N-]c1cccc(Cl)c1Cl ZINC000017004736 372124632 /nfs/dbraw/zinc/12/46/32/372124632.db2.gz PGIMPLVWZGUBOQ-SXGWCWSVSA-N -1 1 286.118 2.848 40 30 CFEBMM N#Cc1c(=O)[n-]ccc1-c1cccc(Br)c1 ZINC000041412383 372836968 /nfs/dbraw/zinc/83/69/68/372836968.db2.gz KBRWESSJWNCIHB-UHFFFAOYSA-N -1 1 275.105 2.676 40 30 CFEBMM O=C(c1ccccc1)c1c([O-])cc(-c2ccccc2)oc1=O ZINC000100365026 375619262 /nfs/dbraw/zinc/61/92/62/375619262.db2.gz PWKVTTYAAUTDHI-INIZCTEOSA-N -1 1 292.290 2.653 40 30 CFEBMM [O-]/N=C1/C(c2ccccc2)=NN=C(c2ccccc2)/C1=N/O ZINC000104374270 375781204 /nfs/dbraw/zinc/78/12/04/375781204.db2.gz QTZVSLWZEXXBAN-IKBKFCNISA-N -1 1 292.298 2.554 40 30 CFEBMM COc1ccc([C@H](C)C2=C/C(=N\[O-])C(OC)=CC2=O)cc1 ZINC000104227074 375775332 /nfs/dbraw/zinc/77/53/32/375775332.db2.gz MHOMMLPZUKOGQB-KDSBZSBUSA-N -1 1 287.315 2.668 40 30 CFEBMM CCOc1ccc(Cl)cc1C=Nn1cn[n-]c1=S ZINC000000979063 521015568 /nfs/dbraw/zinc/01/55/68/521015568.db2.gz YAHRHUIFICGIAA-MKMNVTDBSA-N -1 1 282.756 2.875 40 30 CFEBMM COc1cc(/C=N/[O-])ccc1OCc1ccccc1C#N ZINC000107715354 347736061 /nfs/dbraw/zinc/73/60/61/347736061.db2.gz FIXXYXUPUVQSOD-VCHYOVAHSA-N -1 1 282.299 2.954 40 30 CFEBMM CCOc1c(OC)ccc(/C(C)=N\[O-])c1OCC ZINC000104251015 185943916 /nfs/dbraw/zinc/94/39/16/185943916.db2.gz SRCSENLGKRYQKP-ZROIWOOFSA-N -1 1 253.298 2.691 40 30 CFEBMM CCC=CC(O)=CC([O-])(C(F)(F)F)C(F)(F)F ZINC000001639212 371689947 /nfs/dbraw/zinc/68/99/47/371689947.db2.gz KAEJKTQUZNOPEC-ONEGZZNKSA-N -1 1 264.165 2.768 40 30 CFEBMM C/C(=N\c1ccc(C)cc1N)c1c([O-])cc(C)oc1=O ZINC000104237134 375775107 /nfs/dbraw/zinc/77/51/07/375775107.db2.gz OBXLDDGCQPFWQD-LICLKQGHSA-N -1 1 272.304 2.685 40 30 CFEBMM N#CCc1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000006362299 170194982 /nfs/dbraw/zinc/19/49/82/170194982.db2.gz HPYVUENMIQIZCY-UHFFFAOYSA-N -1 1 272.329 2.553 40 30 CFEBMM [O-]/N=C(\CN1CCN(c2ccccc2)CC1)c1ccccc1 ZINC000008627230 371897470 /nfs/dbraw/zinc/89/74/70/371897470.db2.gz PYPLNBLUNLPOGT-VHEBQXMUSA-N -1 1 295.386 2.687 40 30 CFEBMM Cc1ccc2nc(Nc3ccccc3)c(/C=N\[O-])c(=O)n2c1 ZINC000016348901 170694355 /nfs/dbraw/zinc/69/43/55/170694355.db2.gz WQAMFFJSEXOHTM-MFOYZWKCSA-N -1 1 294.314 2.555 40 30 CFEBMM O=c1[nH][n-]c2c1c(F)ccc2N=Cc1ccccc1O ZINC000015952559 372096493 /nfs/dbraw/zinc/09/64/93/372096493.db2.gz VEHBFNVYOQKNMS-FRKPEAEDSA-N -1 1 271.251 2.864 40 30 CFEBMM O=[N+]([O-])c1cccnc1N=NCc1ccc([O-])c(Cl)c1 ZINC000409104167 261136169 /nfs/dbraw/zinc/13/61/69/261136169.db2.gz GAYNONKBEHVLSZ-VIZOYTHASA-N -1 1 292.682 2.795 40 30 CFEBMM CCCc1cc(=O)[n-]c(NN=C(C)c2cccs2)n1 ZINC000004368661 517616828 /nfs/dbraw/zinc/61/68/28/517616828.db2.gz OHYHQMADQHPHQC-SXGWCWSVSA-N -1 1 276.365 2.620 40 30 CFEBMM CC(C=Cc1ccccc1)=NNc1n[n-]c(=S)[nH]1 ZINC000012363957 371955931 /nfs/dbraw/zinc/95/59/31/371955931.db2.gz MOLRGHSEWGUZHE-ZHCWNNSNSA-N -1 1 259.338 2.968 40 30 CFEBMM Cc1cc(=O)[n-]c(NN=Cc2cccc(Cl)c2Cl)n1 ZINC000015587610 372088218 /nfs/dbraw/zinc/08/82/18/372088218.db2.gz VREBPIOGQMKVKV-GIDUJCDVSA-N -1 1 297.145 2.831 40 30 CFEBMM Cc1ccc2nc(CC(=O)c3ccc([O-])cc3)c(=O)oc2c1 ZINC000100224712 375615743 /nfs/dbraw/zinc/61/57/43/375615743.db2.gz YTUWVWUXJMSQHA-NTEUORMPSA-N -1 1 295.294 2.798 40 30 CFEBMM CC[C@H](/C(=N/[O-])c1ccc(Cl)cc1)S(=O)(=O)CC ZINC000096524602 393838465 /nfs/dbraw/zinc/83/84/65/393838465.db2.gz SOXCILCTBCEHMP-UWYSJPFYSA-N -1 1 289.784 2.732 40 30 CFEBMM [O-]/N=C(\CCc1ccccc1)c1ccc(O)cc1O ZINC000008381111 170334270 /nfs/dbraw/zinc/33/42/70/170334270.db2.gz BOXHWQLNKPBLCX-JQIJEIRASA-N -1 1 257.289 2.909 40 30 CFEBMM Cc1cc(=O)[n-]c(NN=Cc2ccc(Cl)c(Cl)c2)n1 ZINC000008619250 170343430 /nfs/dbraw/zinc/34/34/30/170343430.db2.gz HHSKQLLJGGYGMS-GIDUJCDVSA-N -1 1 297.145 2.831 40 30 CFEBMM CCOC(=O)c1sc(=Nc2ccccc2)[n-]c1C ZINC000016957293 276438365 /nfs/dbraw/zinc/43/83/65/276438365.db2.gz XNVJJISCTSFQKL-XGOYLDHDSA-N -1 1 262.334 2.814 40 30 CFEBMM O=C1c2ccc([O-])cc2O/C1=C/c1ccc([N+](=O)[O-])o1 ZINC000001714472 371702467 /nfs/dbraw/zinc/70/24/67/371702467.db2.gz FVOJXUXJPGCVMX-IZZDOVSWSA-N -1 1 273.200 2.510 40 30 CFEBMM O=C1N([O-])C2(CCCCC2)/C(=N/O)C12CCCCC2 ZINC000005413375 371881911 /nfs/dbraw/zinc/88/19/11/371881911.db2.gz UDTISGZAMFNQMW-RVDMUPIBSA-N -1 1 266.341 2.701 40 30 CFEBMM CCOC(=O)c1sc(=Nc2ccccc2)[n-]c1C ZINC000104284468 375777189 /nfs/dbraw/zinc/77/71/89/375777189.db2.gz XNVJJISCTSFQKL-VJSMGTLGSA-N -1 1 262.334 2.814 40 30 CFEBMM Cc1ccc(NC(=O)COc2cccc(/C=N\[O-])c2)cc1 ZINC000409222763 380955351 /nfs/dbraw/zinc/95/53/51/380955351.db2.gz CHPHOERKELZQMK-YVLHZVERSA-N -1 1 284.315 2.821 40 30 CFEBMM COC(=O)[N-]C(=O)c1ccccc1N=C1CCCC1 ZINC000013999049 372056328 /nfs/dbraw/zinc/05/63/28/372056328.db2.gz BQMWFZMODAGDBZ-UHFFFAOYSA-N -1 1 260.293 2.829 40 30 CFEBMM O=c1[nH]c2cc(Cl)ccc2nc1C=C([O-])c1ccccn1 ZINC000104238256 375775297 /nfs/dbraw/zinc/77/52/97/375775297.db2.gz NZSQDDPAFPPLRM-MDWZMJQESA-N -1 1 299.717 2.866 40 30 CFEBMM Cc1cccc(NC(=O)COc2cccc(/C=N\[O-])c2)c1 ZINC000409257040 380955513 /nfs/dbraw/zinc/95/55/13/380955513.db2.gz RDVHLBNFVMDIQH-YVLHZVERSA-N -1 1 284.315 2.821 40 30 CFEBMM COc1c(Br)cc(Cl)cc1/C=N/[O-] ZINC000011994261 286175047 /nfs/dbraw/zinc/17/50/47/286175047.db2.gz VDLOIKWSBBVIKK-NYYWCZLTSA-N -1 1 264.506 2.919 40 30 CFEBMM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/[O-])o1 ZINC000020228741 171093142 /nfs/dbraw/zinc/09/31/42/171093142.db2.gz CLQREJOARWEVMX-NTUHNPAUSA-N -1 1 262.221 2.672 40 30 CFEBMM O=C1c2ccc([O-])cc2OC/C1=C/c1ccc(O)cc1 ZINC000087493101 280330699 /nfs/dbraw/zinc/33/06/99/280330699.db2.gz CWFKSHWAQPOKQP-XFFZJAGNSA-N -1 1 268.268 2.757 40 30 CFEBMM CCOc1c(OC)ccc(/C(C)=N/[O-])c1OCC ZINC000017156628 372129705 /nfs/dbraw/zinc/12/97/05/372129705.db2.gz SRCSENLGKRYQKP-NTEUORMPSA-N -1 1 253.298 2.691 40 30 CFEBMM O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/[O-])c1O ZINC000030714776 372398035 /nfs/dbraw/zinc/39/80/35/372398035.db2.gz JPHIFASRHWHUGW-OQLLNIDSSA-N -1 1 272.260 2.699 40 30 CFEBMM C[C@@H](NC(=O)/C(Cc1ccccc1)=N\[O-])c1ccccc1 ZINC000102912916 375699755 /nfs/dbraw/zinc/69/97/55/375699755.db2.gz UIUFNYVIYSLSEL-KMJMQOOCSA-N -1 1 282.343 2.937 40 30 CFEBMM Cc1ccc2nc(Nc3ccccc3)c(C=N[O-])c(=O)n2c1 ZINC000252429288 334379624 /nfs/dbraw/zinc/37/96/24/334379624.db2.gz WQAMFFJSEXOHTM-UHFFFAOYSA-N -1 1 294.314 2.555 40 30 CFEBMM Cc1ccccc1NC(=O)COc1cccc(/C=N\[O-])c1 ZINC000008571369 346224588 /nfs/dbraw/zinc/22/45/88/346224588.db2.gz PEONKKNNOFXORW-YVLHZVERSA-N -1 1 284.315 2.821 40 30 CFEBMM Cc1cc(C)nc([N-]c2ccc([N+](=O)[O-])cc2C#N)n1 ZINC000008703029 170347898 /nfs/dbraw/zinc/34/78/98/170347898.db2.gz BUOJCETXBUSHDH-UHFFFAOYSA-N -1 1 269.264 2.617 40 30 CFEBMM O=C(COc1cccc(/C=N\[O-])c1)Nc1ccc(F)cc1 ZINC000108046869 347738516 /nfs/dbraw/zinc/73/85/16/347738516.db2.gz GGLKISNTJTUBPG-MFOYZWKCSA-N -1 1 288.278 2.651 40 30 CFEBMM Cc1ccc(/C(CNC(=O)OC(C)(C)C)=N/[O-])cc1 ZINC000012357088 371955619 /nfs/dbraw/zinc/95/56/19/371955619.db2.gz UAQXCAOHTVNFIN-FOWTUZBSSA-N -1 1 264.325 2.698 40 30 CFEBMM [O-]/N=C(\Cc1ccccc1)c1ccc2c(c1)OCO2 ZINC000104252611 375776519 /nfs/dbraw/zinc/77/65/19/375776519.db2.gz IMPCXJKAARCZFQ-DTQAZKPQSA-N -1 1 255.273 2.836 40 30 CFEBMM N#CC=C([O-])c1ccc(F)c(Br)c1F ZINC000258839988 256804871 /nfs/dbraw/zinc/80/48/71/256804871.db2.gz YORCQZNMSWDTNC-UHFFFAOYSA-N -1 1 260.037 2.824 40 30 CFEBMM C=CCc1c(C)nc(Nc2ccc(OCC)cc2)[n-]c1=O ZINC000009264629 170369549 /nfs/dbraw/zinc/36/95/49/170369549.db2.gz QYQVOMHDOKYJIQ-UHFFFAOYSA-N -1 1 285.347 2.949 40 30 CFEBMM CCCc1cc(=O)[n-]c(NN=Cc2sccc2C)n1 ZINC000004368663 326811505 /nfs/dbraw/zinc/81/15/05/326811505.db2.gz YEMMQLMPGIVHSH-RIYZIHGNSA-N -1 1 276.365 2.538 40 30 CFEBMM c1ccc(N=NC(N=Nc2nn[n-]n2)c2ccccc2)cc1 ZINC000100668707 375625940 /nfs/dbraw/zinc/62/59/40/375625940.db2.gz CMGSWPMEQNAYSM-RLPANUFMSA-N -1 1 292.306 2.757 40 30 CFEBMM COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/[O-])o1 ZINC000020259386 171115046 /nfs/dbraw/zinc/11/50/46/171115046.db2.gz YFFJTSMVQMUMSF-NTUHNPAUSA-N -1 1 262.221 2.672 40 30 CFEBMM [O-]/N=C1\C(c2ccccc2)=NN=C(c2ccccc2)\C1=N/O ZINC000017313060 279717752 /nfs/dbraw/zinc/71/77/52/279717752.db2.gz QTZVSLWZEXXBAN-MXWIWYRXSA-N -1 1 292.298 2.554 40 30 CFEBMM CCC=CC(O)=CC([O-])(C(F)(F)F)C(F)(F)F ZINC000031853798 372420427 /nfs/dbraw/zinc/42/04/27/372420427.db2.gz KAEJKTQUZNOPEC-ARJAWSKDSA-N -1 1 264.165 2.768 40 30 CFEBMM c1ccc(N=NC(N=Nc2nn[n-]n2)c2ccccc2)cc1 ZINC000100668710 375626339 /nfs/dbraw/zinc/62/63/39/375626339.db2.gz CMGSWPMEQNAYSM-MWPXPLBMSA-N -1 1 292.306 2.757 40 30 CFEBMM COc1cc(/C=N/[O-])ccc1OC(=O)c1ccccc1 ZINC000005915982 170154736 /nfs/dbraw/zinc/15/47/36/170154736.db2.gz KLKSPIVNRVVHIZ-MHWRWJLKSA-N -1 1 271.272 2.723 40 30 CFEBMM O=C1c2ccc([O-])cc2O/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000000536897 280330900 /nfs/dbraw/zinc/33/09/00/280330900.db2.gz SUTFIKFMHUZTQQ-VGOFMYFVSA-N -1 1 283.239 2.917 40 30 CFEBMM Cc1n[n-]c(=S)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005816040 346212400 /nfs/dbraw/zinc/21/24/00/346212400.db2.gz JGIUIBBBVLROOR-LFYBBSHMSA-N -1 1 297.727 2.693 40 30 CFEBMM COc1ccc([C@H](C)C2=C/C(=N/[O-])C(OC)=CC2=O)cc1 ZINC000017131258 372128233 /nfs/dbraw/zinc/12/82/33/372128233.db2.gz MHOMMLPZUKOGQB-PXAAABLISA-N -1 1 287.315 2.668 40 30 CFEBMM 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230392909 /nfs/dbraw/zinc/39/29/09/230392909.db2.gz VEHBFNVYOQKNMS-APSNUPSMSA-N -1 1 271.251 2.864 40 30 CFEBMM Cc1n[n-]c(=S)n1N=Cc1ccc(OC(C)C)cc1 ZINC000041223822 346348631 /nfs/dbraw/zinc/34/86/31/346348631.db2.gz SHTCJDLRPPMHJD-RIYZIHGNSA-N -1 1 276.365 2.919 40 30 CFEBMM COc1cc(/C=C2\Oc3cc([O-])ccc3C2=O)ccc1O ZINC000010215935 371902372 /nfs/dbraw/zinc/90/23/72/371902372.db2.gz HPSPCMSCDNHZJM-CHHVJCJISA-N -1 1 284.267 2.723 40 30 biogenic,in-vitro CFEBMM COc1ccc([C@@H](C)C2=C/C(=N\[O-])C(OC)=CC2=O)cc1 ZINC000017131256 372128025 /nfs/dbraw/zinc/12/80/25/372128025.db2.gz MHOMMLPZUKOGQB-SBGIHMHXSA-N -1 1 287.315 2.668 40 30 CFEBMM C/C(=N/c1ccc(C)cc1N)c1c([O-])cc(C)oc1=O ZINC000017141814 372129654 /nfs/dbraw/zinc/12/96/54/372129654.db2.gz OBXLDDGCQPFWQD-YVLHZVERSA-N -1 1 272.304 2.685 40 30 CFEBMM c1ccc(N=NC(N=Nc2nn[n-]n2)c2ccccc2)cc1 ZINC000045952234 373039302 /nfs/dbraw/zinc/03/93/02/373039302.db2.gz CMGSWPMEQNAYSM-FGNGAWNESA-N -1 1 292.306 2.757 40 30 CFEBMM N#CC=C([O-])c1ccc(Br)c(F)c1F ZINC000098210929 375610762 /nfs/dbraw/zinc/61/07/62/375610762.db2.gz BBSMPJSAYSAMMF-UHFFFAOYSA-N -1 1 260.037 2.824 40 30 CFEBMM O=C(COc1cccc(/C=N\[O-])c1)Nc1ccccc1 ZINC000409268652 380955429 /nfs/dbraw/zinc/95/54/29/380955429.db2.gz XCFMPJPPQACYBJ-YBEGLDIGSA-N -1 1 270.288 2.512 40 30 CFEBMM C/N=C1\S/C(=C\c2ccc([O-])c(Cl)c2)C(=O)N1C ZINC000408774534 275734691 /nfs/dbraw/zinc/73/46/91/275734691.db2.gz MFLQCUZIBCOXJW-FWNMTXRZSA-N -1 1 282.752 2.578 40 30 CFEBMM [O-]/N=C(/CN1CCN(c2ccccc2)CC1)c1ccccc1 ZINC000031667135 372414297 /nfs/dbraw/zinc/41/42/97/372414297.db2.gz PYPLNBLUNLPOGT-HNENSFHCSA-N -1 1 295.386 2.687 40 30 CFEBMM N#CC=C([O-])c1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000255187656 383477680 /nfs/dbraw/zinc/47/76/80/383477680.db2.gz FXLADJSTEILPAD-UHFFFAOYSA-N -1 1 259.048 2.998 40 30 CFEBMM CCOC(=O)N=C([N-]C(=O)OCC)c1cccc(C)c1 ZINC000005717056 256776757 /nfs/dbraw/zinc/77/67/57/256776757.db2.gz GVEALYJDYTVLSV-UHFFFAOYSA-N -1 1 278.308 2.644 40 30 CFEBMM COc1c(/C=C/C(=O)c2ccc([O-])cc2)ccc(O)c1O ZINC000006483435 170204681 /nfs/dbraw/zinc/20/46/81/170204681.db2.gz DRDRYGIIYOPBBZ-XBXARRHUSA-N -1 1 286.283 2.708 40 30 endogenous,in-man CFEBMM Cc1ccc2nc(CC(=O)c3ccc([O-])cc3)c(=O)oc2c1 ZINC000101545585 375638714 /nfs/dbraw/zinc/63/87/14/375638714.db2.gz YTUWVWUXJMSQHA-ZROIWOOFSA-N -1 1 295.294 2.798 40 30 CFEBMM