smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]/N=C/[C@H](c1cccs1)c1ncc(C(F)(F)F)cc1Cl ZINC000004090750 181072015 /nfs/dbraw/zinc/07/20/15/181072015.db2.gz WPNYDOBITWHMFC-NCYOTZSRSA-N -1 0 320.723 4.407 50 30 DIEARM O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000004188185 181083303 /nfs/dbraw/zinc/08/33/03/181083303.db2.gz LIQSOHWNYVAXTI-FRKPEAEDSA-N -1 0 311.124 4.358 50 30 DIEARM O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc2ccccc2c1[O-] ZINC000004812637 181155055 /nfs/dbraw/zinc/15/50/55/181155055.db2.gz ZAKHZIRLXWSBIQ-WEVVVXLNSA-N -1 0 318.328 4.170 50 30 DIEARM COc1c2occc2c(OC)c(C(=O)/C=C/c2ccccc2)c1[O-] ZINC000005101601 181203739 /nfs/dbraw/zinc/20/37/39/181203739.db2.gz YUHVWUKXIRHANR-CMDGGOBGSA-N -1 0 324.332 4.052 50 30 DIEARM O=C([O-])c1cccc(NN=C2c3ccccc3-c3ccccc32)c1 ZINC000005163305 181212650 /nfs/dbraw/zinc/21/26/50/181212650.db2.gz PVQMZFZHUWKIEU-UHFFFAOYSA-N -1 0 314.344 4.230 50 30 DIEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)[O-] ZINC000245224552 262523014 /nfs/dbraw/zinc/52/30/14/262523014.db2.gz YQACAXHKQZCEOI-KHKZNYETSA-N -1 0 316.441 4.219 50 30 DIEARM CC(=O)Nc1ccc([O-])c(C(=O)/C=C/c2ccc(C(C)C)cc2)c1 ZINC000032502232 519727394 /nfs/dbraw/zinc/72/73/94/519727394.db2.gz WHMFTYUGADDXKA-UXBLZVDNSA-N -1 0 323.392 4.370 50 30 DIEARM [O-]/N=C(/CSc1nc2ccccc2s1)c1ccccc1 ZINC000005101273 563328801 /nfs/dbraw/zinc/32/88/01/563328801.db2.gz SFUAADQNCAFJNQ-LGMDPLHJSA-N -1 0 300.408 4.267 50 30 DIEARM COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c2ccccc12 ZINC000000244063 563581207 /nfs/dbraw/zinc/58/12/07/563581207.db2.gz INMOCWIHWVSGSJ-YBFXNURJSA-N -1 0 322.320 4.213 50 30 DIEARM O=C1c2ccccc2C(=O)C(c2ccc(Cl)c(Cl)c2)=C1[O-] ZINC000000494989 563650935 /nfs/dbraw/zinc/65/09/35/563650935.db2.gz KOPGBYAZNORKRP-UHFFFAOYSA-N -1 0 319.143 4.342 50 30 DIEARM N#Cc1cccc(COc2c(Cl)cc(C(=O)[O-])cc2Cl)c1 ZINC000013043828 563929318 /nfs/dbraw/zinc/92/93/18/563929318.db2.gz CGLMHAANGUPZNC-UHFFFAOYSA-N -1 0 322.147 4.142 50 30 DIEARM CCCCOc1ccc(C=NNc2ccc(C(=O)[O-])cc2)cc1 ZINC000004158955 563945269 /nfs/dbraw/zinc/94/52/69/563945269.db2.gz DEYAZNSMDKWALI-CPNJWEJPSA-N -1 0 312.369 4.010 50 30 DIEARM CCSCc1ccc(C([O-])=C(C#N)c2nc(C)cs2)cc1 ZINC000069739599 563954375 /nfs/dbraw/zinc/95/43/75/563954375.db2.gz UUQVVEHBYMQINP-AWEZNQCLSA-N -1 0 316.451 4.195 50 30 DIEARM Cc1ccc(-c2n[n-]c(=S)n2N=CC=Cc2ccccc2)cc1 ZINC000254302626 1047184784 /nfs/dbraw/zinc/18/47/84/1047184784.db2.gz DACKWSJGDXBCEU-QSXGVXJZSA-N -1 0 320.421 4.463 50 30 DIEARM CC(=NNc1ccc(C(=O)[O-])cc1)c1ccc2ccccc2c1 ZINC000606347258 1057613028 /nfs/dbraw/zinc/61/30/28/1057613028.db2.gz YJIVVRNOGRVUFP-UHFFFAOYSA-N -1 0 304.349 4.374 50 30 DIEARM Cc1cc(C)c2c(c1)C(=O)/C(=C/c1ccc(C(=O)[O-])cc1)CC2 ZINC000003301234 181002430 /nfs/dbraw/zinc/00/24/30/181002430.db2.gz MUCAUQVLMWTWRS-LFIBNONCSA-N -1 0 306.361 4.214 50 30 DIEARM CN1c2ccccc2C(C)(C)/C1=C/C=N/c1ccc(C(=O)[O-])cc1 ZINC000005002849 181188752 /nfs/dbraw/zinc/18/87/52/181188752.db2.gz KGGNWESWHZLPMI-LBBNCXDASA-N -1 0 320.392 4.399 50 30 DIEARM C=CCOc1ccc(CNc2ccccc2C(=O)[O-])cc1Cl ZINC000005605963 181263241 /nfs/dbraw/zinc/26/32/41/181263241.db2.gz CONCKWYLDSEGOI-UHFFFAOYSA-N -1 0 317.772 4.215 50 30 DIEARM CSc1ccc(/C=C2/C[C@@H](C(=O)[O-])c3ccccc3C2=O)cc1 ZINC000328593186 257265188 /nfs/dbraw/zinc/26/51/88/257265188.db2.gz SOPOIEYWIMGKFV-OJNOIJSXSA-N -1 0 324.401 4.247 50 30 DIEARM N#CCc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000000226180 563231461 /nfs/dbraw/zinc/23/14/61/563231461.db2.gz QUXCPKCBXPHUQX-UHFFFAOYSA-N -1 0 321.163 4.017 50 30 DIEARM Fc1ccccc1C=Nn1c(=S)[n-]nc1C1CCCCC1 ZINC000001261534 563280625 /nfs/dbraw/zinc/28/06/25/563280625.db2.gz NUBVSCDGQJXYPC-LICLKQGHSA-N -1 0 304.394 4.010 50 30 DIEARM Cc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2C)c1 ZINC000001253866 563280880 /nfs/dbraw/zinc/28/08/80/563280880.db2.gz KHFXGQJBFLSHBG-WOJGMQOQSA-N -1 0 308.410 4.107 50 30 DIEARM Oc1ccc2ccccc2c1CN=NC(=S)Nc1ccccc1 ZINC000001969757 563297838 /nfs/dbraw/zinc/29/78/38/563297838.db2.gz RISBHRGHXBAQJW-XDHOZWIPSA-N -1 0 321.405 4.277 50 30 DIEARM Cc1ccc(C([O-])=C(C#N)C(=O)c2c(C)[nH]c3ccccc32)s1 ZINC000103513094 563669393 /nfs/dbraw/zinc/66/93/93/563669393.db2.gz FFUKMLZJDAIBBQ-CYBMUJFWSA-N -1 0 322.389 4.052 50 30 DIEARM Cc1cc(O)c(/C=N/c2cccc(C(=O)[O-])c2)c(C)c1Cl ZINC000015134906 563789782 /nfs/dbraw/zinc/78/97/82/563789782.db2.gz WGOPDKOYUXUQPF-QGMBQPNBSA-N -1 0 303.745 4.111 50 30 DIEARM C=C(C)Cn1c(=O)c2c(-c3ccccc3)csc2[n-]c1=S ZINC000001299312 563841348 /nfs/dbraw/zinc/84/13/48/563841348.db2.gz XJZORHGVTUFXIT-UHFFFAOYSA-N -1 0 314.435 4.364 50 30 DIEARM O=C1c2ccccc2C(=O)C1=C([O-])c1ccc(Cl)cc1Cl ZINC000075273734 563862383 /nfs/dbraw/zinc/86/23/83/563862383.db2.gz HHUWXGWRFLORAM-UHFFFAOYSA-N -1 0 319.143 4.342 50 30 DIEARM O=[N+]([O-])c1ccc([O-])c(C=Nc2cc(Cl)cc(Cl)c2)c1 ZINC000252461088 563915063 /nfs/dbraw/zinc/91/50/63/563915063.db2.gz KKIFYNWMVTYQAC-UHFFFAOYSA-N -1 0 311.124 4.358 50 30 DIEARM O=C1c2ccccc2C(=O)C(c2ccc3ccccc3c2)=C1[O-] ZINC000000402467 563915505 /nfs/dbraw/zinc/91/55/05/563915505.db2.gz UGWTZLPWSHRLAD-UHFFFAOYSA-N -1 0 300.313 4.188 50 30 DIEARM CN1C=C/C(=C/C=Nc2ccc(C(=O)[O-])cc2)c2ccccc21 ZINC000252613785 563917851 /nfs/dbraw/zinc/91/78/51/563917851.db2.gz JECPTRITCLZXPB-BYPWERGSSA-N -1 0 304.349 4.134 50 30 DIEARM CN1c2ccccc2C(C)(C)/C1=C/C=N\c1cccc(C(=O)[O-])c1 ZINC000012664351 563928997 /nfs/dbraw/zinc/92/89/97/563928997.db2.gz LDMDQKOEGAASFX-OAMKOZAGSA-N -1 0 320.392 4.399 50 30 biogenic DIEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3ccccc3c2)c1[O-] ZINC000002756656 563940502 /nfs/dbraw/zinc/94/05/02/563940502.db2.gz QJAGZYYJANPSGG-YBFXNURJSA-N -1 0 322.320 4.213 50 30 DIEARM O=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1ccc2ccccc2c1 ZINC000034858924 1043740159 /nfs/dbraw/zinc/74/01/59/1043740159.db2.gz ASEBQZFNNDSPAL-WEVVVXLNSA-N -1 0 319.316 4.350 50 30 DIEARM Oc1ccc(C=Nc2ccc3oc4ccccc4c3c2)c(O)c1O ZINC000254403505 1047204962 /nfs/dbraw/zinc/20/49/62/1047204962.db2.gz BXLSTCXWKBIZIP-UHFFFAOYSA-N -1 0 319.316 4.453 50 30 DIEARM CC(C)n1cc(C=NNc2ccc(C(=O)[O-])cc2)c2ccccc21 ZINC000005488543 181249293 /nfs/dbraw/zinc/24/92/93/181249293.db2.gz VMAYWGSMZLILCZ-RGVLZGJSSA-N -1 0 321.380 4.366 50 30 DIEARM O=C([O-])c1ccc(NN=Cc2ccc(-c3ccccc3F)o2)cc1 ZINC000005519670 181253291 /nfs/dbraw/zinc/25/32/91/181253291.db2.gz ZIXFQVLYKKHFPM-RGVLZGJSSA-N -1 0 324.311 4.230 50 30 DIEARM C=CCOc1ccc(CNc2ccc(C(=O)[O-])cc2)cc1Cl ZINC000005605951 181262951 /nfs/dbraw/zinc/26/29/51/181262951.db2.gz CPDWKTTVTJKXSU-UHFFFAOYSA-N -1 0 317.772 4.215 50 30 DIEARM CC(C)C[C@@H](C)CC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000070028999 519771100 /nfs/dbraw/zinc/77/11/00/519771100.db2.gz AVXAEGVKQWFYHT-LLVKDONJSA-N -1 0 317.838 4.058 50 30 DIEARM S=c1[n-]nc(-c2ccccc2)n1N=Cc1ccc(Cl)cc1 ZINC000000344949 563242700 /nfs/dbraw/zinc/24/27/00/563242700.db2.gz QKKLUASVVJOQNW-LICLKQGHSA-N -1 0 314.801 4.143 50 30 DIEARM Cc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2C)cc1 ZINC000001306530 563281093 /nfs/dbraw/zinc/28/10/93/563281093.db2.gz NABRYCHPQDKQOX-WOJGMQOQSA-N -1 0 308.410 4.107 50 30 DIEARM CC(C)C/N=C/c1c2c(cc([N+](=O)[O-])c1[O-])oc1c2CCCC1 ZINC000013119162 563378292 /nfs/dbraw/zinc/37/82/92/563378292.db2.gz YOUNXHCNCOLWFQ-GIJQJNRQSA-N -1 0 316.357 4.000 50 30 DIEARM CCCc1ccc(CC2=C([O-])c3ccccc3C(=O)C2=O)cc1 ZINC000000434197 563447625 /nfs/dbraw/zinc/44/76/25/563447625.db2.gz OMHURCUCALBJNW-UHFFFAOYSA-N -1 0 306.361 4.073 50 30 DIEARM Cc1cccc(-c2cc(-c3ccccc3C)c(C#N)c(=O)[n-]2)c1 ZINC000013920631 563479257 /nfs/dbraw/zinc/47/92/57/563479257.db2.gz AVTZZYIQMMVKQN-UHFFFAOYSA-N -1 0 300.361 4.197 50 30 DIEARM Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc(F)cc1 ZINC000000226706 563579589 /nfs/dbraw/zinc/57/95/89/563579589.db2.gz SDTFJUMYSKGDQP-CNHKJKLMSA-N -1 0 322.723 4.460 50 30 DIEARM [O-]/N=C\c1ccccc1Oc1ccc(Br)cc1F ZINC000100468175 563592846 /nfs/dbraw/zinc/59/28/46/563592846.db2.gz ACEWLXJZGVFVRT-PXNMLYILSA-N -1 0 310.122 4.189 50 30 DIEARM Cc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(=O)[n-]2)cc1 ZINC000002155069 563916055 /nfs/dbraw/zinc/91/60/55/563916055.db2.gz VPHUCLNVLXBYEP-UHFFFAOYSA-N -1 0 300.361 4.197 50 30 DIEARM Cc1ccc(C)c(N=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000252620247 563918546 /nfs/dbraw/zinc/91/85/46/563918546.db2.gz MAAXWOLGQUJJJM-UHFFFAOYSA-N -1 0 304.733 4.321 50 30 DIEARM Cc1ccoc1C([O-])=C(C#N)c1nc2cc(Cl)ccc2s1 ZINC000076607003 563960618 /nfs/dbraw/zinc/96/06/18/563960618.db2.gz OGTJESZUQDVNTF-SNVBAGLBSA-N -1 0 316.769 4.341 50 30 DIEARM Cc1ccoc1C([O-])=C(C#N)c1nc2cc(Cl)ccc2s1 ZINC000076607004 563960711 /nfs/dbraw/zinc/96/07/11/563960711.db2.gz OGTJESZUQDVNTF-JTQLQIEISA-N -1 0 316.769 4.341 50 30 DIEARM O=C(C=Cc1nc(-c2ccccc2)cs1)c1sccc1[O-] ZINC000221943151 1044756890 /nfs/dbraw/zinc/75/68/90/1044756890.db2.gz CBYWYUZLYBICTO-SREVYHEPSA-N -1 0 313.403 4.473 50 30 DIEARM N#Cc1ccc(/C=C/c2cc(C(=O)[O-])c3ccc(F)cc3n2)cc1 ZINC000031855826 1051875363 /nfs/dbraw/zinc/87/53/63/1051875363.db2.gz VRAQZBSZJXBMEN-FNORWQNLSA-N -1 0 318.307 4.114 50 30 DIEARM C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1CC3 ZINC000002558152 1055970429 /nfs/dbraw/zinc/97/04/29/1055970429.db2.gz QFVOYBUQQBFCRH-PDURBABISA-N -1 0 318.457 4.155 50 30 in-man DIEARM CC(C)Cc1ccc(C(=O)/C=C\c2ccc(C(=O)[O-])cc2)cc1 ZINC000096792621 185388430 /nfs/dbraw/zinc/38/84/30/185388430.db2.gz GFHCWEZWHORASE-GHXNOFRVSA-N -1 0 308.377 4.479 50 30 DIEARM O=C(/C=C/c1ccccc1Br)c1ccccc1[O-] ZINC000004582942 181127360 /nfs/dbraw/zinc/12/73/60/181127360.db2.gz NTNRRUWBUFUMCG-MDZDMXLPSA-N -1 0 303.155 4.051 50 30 DIEARM COc1ccccc1/C=C/C(=O)c1ccc2ccccc2c1[O-] ZINC000004689218 181136934 /nfs/dbraw/zinc/13/69/34/181136934.db2.gz WOZXYMSMGOPKHW-ACCUITESSA-N -1 0 304.345 4.450 50 30 DIEARM CC(C)Oc1cccc(/C=C/C(=O)c2cc(F)ccc2[O-])c1 ZINC000004772886 181150386 /nfs/dbraw/zinc/15/03/86/181150386.db2.gz UPQWEJQDHANICJ-SOFGYWHQSA-N -1 0 300.329 4.215 50 30 biogenic DIEARM [O-]c1c(Cl)cc(Cl)cc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000005062083 181199216 /nfs/dbraw/zinc/19/92/16/181199216.db2.gz DHBCPSKDMQMSCH-REZTVBANSA-N -1 0 321.167 4.021 50 30 DIEARM C=CCSc1nc(-c2ccccc2)nc(-c2ccccc2[O-])n1 ZINC000005377492 181236344 /nfs/dbraw/zinc/23/63/44/181236344.db2.gz GJAJUDMWQPWQFC-UHFFFAOYSA-N -1 0 321.405 4.189 50 30 DIEARM N#Cc1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3s2)cc1 ZINC000006238087 181321933 /nfs/dbraw/zinc/32/19/33/181321933.db2.gz LAVUHGXOUFKXCZ-NTEUORMPSA-N -1 0 320.373 4.183 50 30 DIEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3c4c(cccc42)CC3)c1 ZINC000016431650 257268618 /nfs/dbraw/zinc/26/86/18/257268618.db2.gz LMSRLUDBJMAUQO-RGVLZGJSSA-N -1 0 318.332 4.303 50 30 DIEARM Cc1ccc(C(=O)C=C(O)C(=O)C=C([O-])c2ccc(C)cc2)cc1 ZINC000013510055 526013594 /nfs/dbraw/zinc/01/35/94/526013594.db2.gz UUDSJDURPHNSSP-YZLQMOBTSA-N -1 0 322.360 4.253 50 30 DIEARM Cc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1C ZINC000001294344 563280753 /nfs/dbraw/zinc/28/07/53/563280753.db2.gz LRBNCXDYZFFBTH-WOJGMQOQSA-N -1 0 308.410 4.107 50 30 DIEARM CN1c2ccccc2C(C)(C)/C1=C\C=N/c1cccc(C(=O)[O-])c1 ZINC000008654472 563348615 /nfs/dbraw/zinc/34/86/15/563348615.db2.gz LDMDQKOEGAASFX-UAKNDLSBSA-N -1 0 320.392 4.399 50 30 DIEARM CC[C@@H](C)c1ccc(O)c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000013548809 563383345 /nfs/dbraw/zinc/38/33/45/563383345.db2.gz AUECHMFWNGNVHN-VDCVXVNISA-N -1 0 314.341 4.270 50 30 DIEARM O=[N+]([O-])c1cc(/C=N/[O-])ccc1SCc1ccc(Cl)cc1 ZINC000100324572 563549844 /nfs/dbraw/zinc/54/98/44/563549844.db2.gz PUWJSEKTAVTYGR-LZYBPNLTSA-N -1 0 322.773 4.349 50 30 DIEARM CCCCCCCCOc1cc(C)c(-c2nn[nH]n2)cc1C ZINC000108807484 563689187 /nfs/dbraw/zinc/68/91/87/563689187.db2.gz BDACDUPWEANDQZ-UHFFFAOYSA-N -1 0 302.422 4.223 50 30 DIEARM CCc1nc(C(C#N)=C([O-])c2cc3c(s2)CCC3)sc1C ZINC000083817783 563812451 /nfs/dbraw/zinc/81/24/51/563812451.db2.gz CHLVCVGUIBKULV-NSHDSACASA-N -1 0 316.451 4.054 50 30 DIEARM CC[C@@H](C)c1ccc(O)c(N=Cc2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000252590649 563917283 /nfs/dbraw/zinc/91/72/83/563917283.db2.gz AUECHMFWNGNVHN-LLVKDONJSA-N -1 0 314.341 4.270 50 30 DIEARM CN1c2ccccc2C(C)(C)/C1=C/C=N\c1ccc(C(=O)[O-])cc1 ZINC000012664358 563929009 /nfs/dbraw/zinc/92/90/09/563929009.db2.gz KGGNWESWHZLPMI-YLNLGVMWSA-N -1 0 320.392 4.399 50 30 biogenic DIEARM COc1cc(C(=O)/C=C/c2ccc3ccccc3c2)ccc1O ZINC000008322763 1044725879 /nfs/dbraw/zinc/72/58/79/1044725879.db2.gz OAGVNDJNFSRJHP-JXMROGBWSA-N -1 0 304.345 4.450 50 30 DIEARM Cc1cc(C)c2c(c1)C(=O)/C(=C/c1ccc([O-])c([N+](=O)[O-])c1)CC2 ZINC000013141329 1057017798 /nfs/dbraw/zinc/01/77/98/1057017798.db2.gz LVCRTHYBSXEQRJ-NTEUORMPSA-N -1 0 323.348 4.130 50 30 DIEARM CSc1ccc(/C=C2\C[C@@H](C(=O)[O-])c3ccccc3C2=O)cc1 ZINC000606442644 1057612566 /nfs/dbraw/zinc/61/25/66/1057612566.db2.gz SOPOIEYWIMGKFV-JIIJFUIFSA-N -1 0 324.401 4.247 50 30 DIEARM CSc1sc(C(=O)[O-])c(-c2ccccc2Cl)c1C#N ZINC000000124843 180701166 /nfs/dbraw/zinc/70/11/66/180701166.db2.gz MLUKYONFOFNACF-UHFFFAOYSA-N -1 0 309.799 4.360 50 30 DIEARM Cc1ccc(Sc2oc(/C=N/[O-])cc2Br)cc1 ZINC000001106170 180846884 /nfs/dbraw/zinc/84/68/84/180846884.db2.gz UMYDHUYREDPPPV-VGOFMYFVSA-N -1 0 312.188 4.310 50 30 DIEARM O=C([O-])c1ccccc1C=NNc1cc(Cl)ccc1Cl ZINC000004371672 181103188 /nfs/dbraw/zinc/10/31/88/181103188.db2.gz CVUGTYQDUTVGTA-CAOOACKPSA-N -1 0 309.152 4.138 50 30 DIEARM N#Cc1c(=O)[n-]c(SCc2ccccc2)nc1-c1ccccc1 ZINC000018093825 182092819 /nfs/dbraw/zinc/09/28/19/182092819.db2.gz MNLIWUHXDSRCED-UHFFFAOYSA-N -1 0 319.389 4.013 50 30 DIEARM N#Cc1ccc(-c2cnc(-c3ccc(Cl)cc3)s2)[n-]c1=O ZINC000043796807 183386185 /nfs/dbraw/zinc/38/61/85/183386185.db2.gz QHQXNFPLFHBPCN-UHFFFAOYSA-N -1 0 313.769 4.103 50 30 DIEARM CSc1ccc(/C=C2/C[C@H](C(=O)[O-])c3ccccc3C2=O)cc1 ZINC000328593187 257265386 /nfs/dbraw/zinc/26/53/86/257265386.db2.gz SOPOIEYWIMGKFV-QFSNBGPKSA-N -1 0 324.401 4.247 50 30 DIEARM N#Cc1cccc(/C=C\c2nc3ccc(C(=O)[O-])cc3s2)c1 ZINC000504273606 340144235 /nfs/dbraw/zinc/14/42/35/340144235.db2.gz DSQNDNSUCPKOBO-DAXSKMNVSA-N -1 0 306.346 4.037 50 30 DIEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc(Cl)cc(Cl)c2)c1 ZINC000000061241 563212232 /nfs/dbraw/zinc/21/22/32/563212232.db2.gz KKIFYNWMVTYQAC-FRKPEAEDSA-N -1 0 311.124 4.358 50 30 DIEARM O=[N+]([O-])c1cccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1 ZINC000100034127 563544925 /nfs/dbraw/zinc/54/49/25/563544925.db2.gz XDXHTUUAEUUYAP-FRKPEAEDSA-N -1 0 311.124 4.358 50 30 DIEARM Cc1cc(C)c(O)c(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000000243547 563581166 /nfs/dbraw/zinc/58/11/66/563581166.db2.gz SRZDKMCDLLZLRC-REZTVBANSA-N -1 0 320.732 4.027 50 30 DIEARM CN1c2ccccc2C(C)(C)/C1=C/C=Nc1cccc(C(=O)[O-])c1 ZINC000252618086 563610493 /nfs/dbraw/zinc/61/04/93/563610493.db2.gz LDMDQKOEGAASFX-AJPZXXEMSA-N -1 0 320.392 4.399 50 30 DIEARM CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC(=O)[O-] ZINC000008220964 563877848 /nfs/dbraw/zinc/87/78/48/563877848.db2.gz VACHUYIREGFMSP-SJORKVTESA-N -1 0 316.482 4.274 50 30 in-vitro DIEARM CCCCCCCC[C@@H](O)[C@H](O)CCCCCCCC(=O)[O-] ZINC000030726317 563878352 /nfs/dbraw/zinc/87/83/52/563878352.db2.gz VACHUYIREGFMSP-IAGOWNOFSA-N -1 0 316.482 4.274 50 30 in-vitro DIEARM N#Cc1ccsc1NC(=O)c1sccc1SC(F)F ZINC000075607014 563885095 /nfs/dbraw/zinc/88/50/95/563885095.db2.gz FOGRLEJUUPDACB-UHFFFAOYSA-N -1 0 316.379 4.248 50 30 DIEARM CN1c2ccccc2C(C)(C)/C1=C\C=Nc1cccc(C(=O)[O-])c1 ZINC000252618087 563917985 /nfs/dbraw/zinc/91/79/85/563917985.db2.gz LDMDQKOEGAASFX-FYEBXICTSA-N -1 0 320.392 4.399 50 30 DIEARM Cc1ccc(C)c(-c2cc(-c3ccc(F)cc3)[n-]c(=O)c2C#N)c1 ZINC000013920180 1038064879 /nfs/dbraw/zinc/06/48/79/1038064879.db2.gz NZMQUVBHFHNOMW-UHFFFAOYSA-N -1 0 318.351 4.337 50 30 DIEARM CCOc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(Cl)c1O ZINC000007741461 1044677535 /nfs/dbraw/zinc/67/75/35/1044677535.db2.gz INEOWNOLBJBJDJ-FPYGCLRLSA-N -1 0 320.747 4.480 50 30 DIEARM O=C([O-])c1cc(N=NC=CCc2ccccc2)ccc1Cl ZINC000606346909 1057612981 /nfs/dbraw/zinc/61/29/81/1057612981.db2.gz IIYBXMWVSGZMSX-ONUNCVQHSA-N -1 0 300.745 4.149 50 30 DIEARM O=[N+]([O-])c1ccc(/C(=N\[O-])[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000004091612 181071884 /nfs/dbraw/zinc/07/18/84/181071884.db2.gz QACJJSJDZRHUJF-MZFSYSMJSA-N -1 0 316.744 4.230 50 30 DIEARM [O-]/N=C/[C@@H](c1cccs1)c1ncc(C(F)(F)F)cc1Cl ZINC000004090752 181072003 /nfs/dbraw/zinc/07/20/03/181072003.db2.gz WPNYDOBITWHMFC-XXSJOENDSA-N -1 0 320.723 4.407 50 30 DIEARM CC(N=Nc1ccccc1C(=O)[O-])c1ccc2ccccc2c1 ZINC000004587184 181127309 /nfs/dbraw/zinc/12/73/09/181127309.db2.gz SDNXZLXPOKPMIK-DEDYPNTBSA-N -1 0 304.349 4.374 50 30 DIEARM O=C(/C=C/c1ccc(F)cc1)c1cc(Br)ccc1[O-] ZINC000004900297 181170106 /nfs/dbraw/zinc/17/01/06/181170106.db2.gz VWZFEBQBSWOAPD-XVNBXDOJSA-N -1 0 321.145 4.190 50 30 DIEARM CC(C=Nn1c(=S)[n-]nc1-c1ccccc1)=Cc1ccco1 ZINC000005665526 181269746 /nfs/dbraw/zinc/26/97/46/181269746.db2.gz MIRPWNWHWCCNDA-SVSXJNCISA-N -1 0 310.382 4.138 50 30 DIEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(C)c2)cc1 ZINC000005968890 181301946 /nfs/dbraw/zinc/30/19/46/181301946.db2.gz ZCBFWVNDZFRMNH-WOJGMQOQSA-N -1 0 308.410 4.107 50 30 DIEARM S=c1[n-]nc(-c2ccccc2)n1N=Cc1cccc(Cl)c1 ZINC000006557720 181355400 /nfs/dbraw/zinc/35/54/00/181355400.db2.gz YZLYDFQBPIHNLK-LICLKQGHSA-N -1 0 314.801 4.143 50 30 DIEARM O=C1c2cc(Cl)ccc2O/C1=C\c1ccc([O-])c(Cl)c1 ZINC000299738245 257256246 /nfs/dbraw/zinc/25/62/46/257256246.db2.gz MMBWRJNFJZNQHJ-NSIKDUERSA-N -1 0 307.132 4.315 50 30 DIEARM Cc1csc(C(C#N)=C([O-])c2ccc(C(C)(C)C)s2)n1 ZINC000121301103 334343896 /nfs/dbraw/zinc/34/38/96/334343896.db2.gz GDNUDXCTBLOKBI-JTQLQIEISA-N -1 0 304.440 4.301 50 30 DIEARM O=[N+]([O-])c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000100031294 563545181 /nfs/dbraw/zinc/54/51/81/563545181.db2.gz BNCHSOJPHNTVRM-FRKPEAEDSA-N -1 0 311.124 4.358 50 30 DIEARM S=c1[n-]nc(-c2ccccc2)n1N=Cc1ccccc1Cl ZINC000001246226 563281171 /nfs/dbraw/zinc/28/11/71/563281171.db2.gz VXXVXKRZFRXARN-LICLKQGHSA-N -1 0 314.801 4.143 50 30 DIEARM O=C([O-])c1ccccc1NN=Cc1c(Cl)cccc1Cl ZINC000011769987 563337429 /nfs/dbraw/zinc/33/74/29/563337429.db2.gz QNCGGVHCCFRGOT-CAOOACKPSA-N -1 0 309.152 4.138 50 30 DIEARM O=[N+]([O-])c1cccc(/C=N/c2ccc(Cl)c(Cl)c2)c1[O-] ZINC000000243089 563580869 /nfs/dbraw/zinc/58/08/69/563580869.db2.gz FKZGJMZKVZVWQK-FRKPEAEDSA-N -1 0 311.124 4.358 50 30 DIEARM CCc1nc(C(C#N)=C([O-])c2cc3c(s2)CCC3)sc1C ZINC000083817785 563812318 /nfs/dbraw/zinc/81/23/18/563812318.db2.gz CHLVCVGUIBKULV-LLVKDONJSA-N -1 0 316.451 4.054 50 30 DIEARM C=CCn1c(=O)c2c([n-]c1=S)sc(C)c2-c1ccccc1 ZINC000000079589 563840696 /nfs/dbraw/zinc/84/06/96/563840696.db2.gz KWADZYNNIIFRIL-UHFFFAOYSA-N -1 0 314.435 4.282 50 30 DIEARM CSc1sc(C(=O)[O-])c(-c2cccc(Cl)c2)c1C#N ZINC000000124852 563926574 /nfs/dbraw/zinc/92/65/74/563926574.db2.gz LWQYECDLWRDJLA-UHFFFAOYSA-N -1 0 309.799 4.360 50 30 DIEARM CCOc1ccc(/N=C/c2c3ccccc3[nH]c2C(=O)[O-])cc1 ZINC000003030607 563941658 /nfs/dbraw/zinc/94/16/58/563941658.db2.gz DAIXVKAYQPSNDH-YBFXNURJSA-N -1 0 308.337 4.015 50 30 DIEARM O=C(C=Cc1nc(-c2ccccc2)cs1)c1sccc1[O-] ZINC000170612936 1038126240 /nfs/dbraw/zinc/12/62/40/1038126240.db2.gz CBYWYUZLYBICTO-VOTSOKGWSA-N -1 0 313.403 4.473 50 30 DIEARM CC(C)Cc1ccc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc1 ZINC000007006957 1044619844 /nfs/dbraw/zinc/61/98/44/1044619844.db2.gz GFHCWEZWHORASE-KPKJPENVSA-N -1 0 308.377 4.479 50 30 DIEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(Cl)cc2C)c1[O-] ZINC000000035896 180673764 /nfs/dbraw/zinc/67/37/64/180673764.db2.gz WILBEKXXHXLOPP-CAOOACKPSA-N -1 0 320.732 4.021 50 30 DIEARM COc1ccc(/C=C/C(=O)c2cc(Cl)c(C)cc2[O-])cc1 ZINC000004252515 181088816 /nfs/dbraw/zinc/08/88/16/181088816.db2.gz FKBZDLUUJSGOFZ-VMPITWQZSA-N -1 0 302.757 4.259 50 30 DIEARM O=[N+]([O-])c1ccc([O-])c(/C=N\c2ccc3c4c(cccc42)CC3)c1 ZINC000004888931 181168749 /nfs/dbraw/zinc/16/87/49/181168749.db2.gz LMSRLUDBJMAUQO-JAIQZWGSSA-N -1 0 318.332 4.303 50 30 DIEARM CCc1n[n-]c(=S)n1N=Cc1cccc(Oc2ccccc2)c1 ZINC000005686831 181271974 /nfs/dbraw/zinc/27/19/74/181271974.db2.gz DXUIOKQBDVLDFU-LDADJPATSA-N -1 0 324.409 4.178 50 30 DIEARM C=CCc1c(C)nc2c(-c3ccc(Cl)cc3)c(C)[n-]n2c1=O ZINC000101328598 256568535 /nfs/dbraw/zinc/56/85/35/256568535.db2.gz DTVFSZBORJWDHX-UHFFFAOYSA-N -1 0 313.788 4.101 50 30 DIEARM O=C1c2cccc(Cl)c2O/C1=C\c1ccc([O-])c(Cl)c1 ZINC000299738322 257256340 /nfs/dbraw/zinc/25/63/40/257256340.db2.gz VFISPKNVHRUARX-QPEQYQDCSA-N -1 0 307.132 4.315 50 30 DIEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2cccc(Cl)c2Cl)c1 ZINC000000059978 331458901 /nfs/dbraw/zinc/45/89/01/331458901.db2.gz HPCMVERCUQUVGJ-FRKPEAEDSA-N -1 0 311.124 4.358 50 30 DIEARM N#Cc1c(=O)[n-]c(-c2ccc(Cl)cc2)cc1-c1ccccc1 ZINC000013468535 563418141 /nfs/dbraw/zinc/41/81/41/563418141.db2.gz BBFVMZWAABSZOE-UHFFFAOYSA-N -1 0 306.752 4.234 50 30 DIEARM O=[N+]([O-])c1cc(/C=N/[O-])ccc1Sc1ccc(Cl)cc1 ZINC000100329157 563549783 /nfs/dbraw/zinc/54/97/83/563549783.db2.gz MDDDHPZZRKOTJH-OVCLIPMQSA-N -1 0 308.746 4.208 50 30 DIEARM Cc1ccsc1C([O-])=C(C#N)C(=O)c1c(C)[nH]c2ccccc21 ZINC000103503223 563669019 /nfs/dbraw/zinc/66/90/19/563669019.db2.gz NTVUATGOMIKQPI-CYBMUJFWSA-N -1 0 322.389 4.052 50 30 DIEARM CN1C=C/C(=C\C=Nc2ccc(C(=O)[O-])cc2)c2ccccc21 ZINC000252613786 563917905 /nfs/dbraw/zinc/91/79/05/563917905.db2.gz JECPTRITCLZXPB-KSDZURJPSA-N -1 0 304.349 4.134 50 30 DIEARM O=C1c2ccccc2C(=O)C1=C([O-])C=Cc1ccc(Cl)cc1 ZINC000002272266 563921206 /nfs/dbraw/zinc/92/12/06/563921206.db2.gz SVXDKZULDTWYRU-JXMROGBWSA-N -1 0 310.736 4.088 50 30 DIEARM O=C1c2ccc(O)cc2O/C1=C/c1ccc(C(F)(F)F)cc1 ZINC000012757998 1045101950 /nfs/dbraw/zinc/10/19/50/1045101950.db2.gz BPEPHKHIFLKGNV-VGOFMYFVSA-N -1 0 306.239 4.027 50 30 DIEARM O=[N+]([O-])c1ccc(/C(=N\[O-])[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000004091614 181071992 /nfs/dbraw/zinc/07/19/92/181071992.db2.gz QACJJSJDZRHUJF-OKTHBKQSSA-N -1 0 316.744 4.230 50 30 DIEARM O=C(/C=C/c1cccs1)c1cc(Br)ccc1[O-] ZINC000004279028 181091748 /nfs/dbraw/zinc/09/17/48/181091748.db2.gz HXCSYQIVFFLNNV-GQCTYLIASA-N -1 0 309.184 4.112 50 30 DIEARM COc1ccc(NN=Cc2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000005513758 181251713 /nfs/dbraw/zinc/25/17/13/181251713.db2.gz IWGQXGIYYIUCTB-CAOOACKPSA-N -1 0 311.168 4.154 50 30 DIEARM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2C)c1 ZINC000005981743 181303521 /nfs/dbraw/zinc/30/35/21/181303521.db2.gz SGNSXXKVXUUDCY-WOJGMQOQSA-N -1 0 308.410 4.107 50 30 DIEARM S=c1[n-]nc(-c2cccc(Cl)c2)n1N=Cc1ccccc1 ZINC000005998838 181304230 /nfs/dbraw/zinc/30/42/30/181304230.db2.gz DFMHMJKQFXHNSY-LICLKQGHSA-N -1 0 314.801 4.143 50 30 DIEARM O=C([O-])c1ccc(/C=C\C(=O)c2ccc(F)cc2F)c(Cl)c1 ZINC000222273446 201606113 /nfs/dbraw/zinc/60/61/13/201606113.db2.gz YGTZININVPQALF-UTCJRWHESA-N -1 0 322.694 4.213 50 30 DIEARM O=C([O-])c1ccc(-c2ccc(C=NNc3ccccc3)o2)cc1 ZINC000058982987 526359907 /nfs/dbraw/zinc/35/99/07/526359907.db2.gz QRIJJHCYFUHXHO-XDHOZWIPSA-N -1 0 306.321 4.091 50 30 DIEARM O=C1c2ccccc2C([O-])=C1c1ccc(Br)cc1 ZINC000000001055 563211165 /nfs/dbraw/zinc/21/11/65/563211165.db2.gz ZGLGWHRKAGYYQN-UHFFFAOYSA-N -1 0 301.139 4.072 50 30 DIEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(Cl)c(Cl)c2)c1 ZINC000000061239 563212166 /nfs/dbraw/zinc/21/21/66/563212166.db2.gz HTIISGMTWVEDGR-FRKPEAEDSA-N -1 0 311.124 4.358 50 30 DIEARM O=C1c2ccccc2C(=O)C1=Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000000559426 563266563 /nfs/dbraw/zinc/26/65/63/563266563.db2.gz WOXYHHTVJHEQBH-UHFFFAOYSA-N -1 0 319.143 4.162 50 30 DIEARM Cc1ccc2c([O-])c(C=Nc3ccc(Cl)cc3)c(=O)oc2c1 ZINC000252622501 563918974 /nfs/dbraw/zinc/91/89/74/563918974.db2.gz NWRNLWKIZIWCRR-UHFFFAOYSA-N -1 0 313.740 4.211 50 30 DIEARM N#Cc1c(=O)[n-]c2c(c1-c1ccccc1)CC/C2=C/c1ccccc1 ZINC000019864707 563923698 /nfs/dbraw/zinc/92/36/98/563923698.db2.gz ZLRVWVLOXXRPAL-LGMDPLHJSA-N -1 0 324.383 4.400 50 30 DIEARM Cc1cc(C)c2ccc(C3=C([O-])c4ccccc4C3=O)nc2c1O ZINC000096129733 563935599 /nfs/dbraw/zinc/93/55/99/563935599.db2.gz FPKKRXVFBVROFC-UHFFFAOYSA-N -1 0 317.344 4.180 50 30 biogenic DIEARM Cc1ccc(/C=C/C(=O)c2c([O-])c3ccccc3oc2=O)c(C)c1 ZINC000008301790 563947662 /nfs/dbraw/zinc/94/76/62/563947662.db2.gz JBLKRIPBHJMIER-MDZDMXLPSA-N -1 0 320.344 4.012 50 30 biogenic DIEARM C=CCOc1ccc(Cl)cc1CNc1cccc(C(=O)[O-])c1 ZINC000002860943 568416526 /nfs/dbraw/zinc/41/65/26/568416526.db2.gz DQCBLISVWWQZMG-UHFFFAOYSA-N -1 0 317.772 4.215 50 30 DIEARM COc1cccc2cc(C(=O)/C=C/c3ccc(C(=O)[O-])cc3)oc21 ZINC000007716036 1044674548 /nfs/dbraw/zinc/67/45/48/1044674548.db2.gz GORWWIAJQAIENF-JXMROGBWSA-N -1 0 322.316 4.036 50 30 DIEARM COc1cc(/C=C/C(=O)c2cccc(F)c2)cc(Cl)c1O ZINC000013002609 1045131139 /nfs/dbraw/zinc/13/11/39/1045131139.db2.gz VMZYTSGGULJISX-AATRIKPKSA-N -1 0 306.720 4.089 50 30 DIEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@H]2C(=O)[O-] ZINC000253618174 1052022078 /nfs/dbraw/zinc/02/20/78/1052022078.db2.gz YQACAXHKQZCEOI-OXAWTZHMSA-N -1 0 316.441 4.219 50 30 DIEARM CSc1ccc(/C=C2\C[C@H](C(=O)[O-])c3ccccc3C2=O)cc1 ZINC000606442645 1057612611 /nfs/dbraw/zinc/61/26/11/1057612611.db2.gz SOPOIEYWIMGKFV-RTGRKSDTSA-N -1 0 324.401 4.247 50 30 DIEARM CC(=NNc1ccc(C(=O)[O-])cc1)c1cc(F)c(Cl)cc1F ZINC000004738362 181144565 /nfs/dbraw/zinc/14/45/65/181144565.db2.gz KSNDGWCOMQSPDX-UWVJOHFNSA-N -1 0 324.714 4.153 50 30 DIEARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/C(C)C)cc1 ZINC000005582699 181260540 /nfs/dbraw/zinc/26/05/40/181260540.db2.gz MWRFEZCPXDJNQO-LDADJPATSA-N -1 0 316.426 4.154 50 30 DIEARM O=C([O-])c1ccc2c(c1)C(=NNc1ccccc1)c1ccccc1-2 ZINC000005737329 181278516 /nfs/dbraw/zinc/27/85/16/181278516.db2.gz JNWWFIDVMJSPOV-QOCHGBHMSA-N -1 0 314.344 4.230 50 30 DIEARM Cc1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2C)cc1 ZINC000006556824 181354033 /nfs/dbraw/zinc/35/40/33/181354033.db2.gz FCVVOQKNBJWYDN-WOJGMQOQSA-N -1 0 308.410 4.107 50 30 DIEARM C=CCn1c(=O)c2c(C)c(-c3ccccc3)sc2[n-]c1=S ZINC000006788230 181389274 /nfs/dbraw/zinc/38/92/74/181389274.db2.gz XORCMPRMIBDIEC-UHFFFAOYSA-N -1 0 314.435 4.282 50 30 DIEARM C[C@]12C[C@@]3(C/C1=N/O)CC[C@H]1[C@@H](CCC[C@@]1(C)C(=O)[O-])[C@H]3CC2 ZINC000013370713 181846725 /nfs/dbraw/zinc/84/67/25/181846725.db2.gz URBNUDAKGSSGTA-PJEMRYDUSA-N -1 0 319.445 4.314 50 30 biogenic DIEARM C=C(C)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1 ZINC000015859798 182021732 /nfs/dbraw/zinc/02/17/32/182021732.db2.gz BRRMUIFJJZGWKT-UHFFFAOYSA-N -1 0 317.801 4.042 50 30 DIEARM [O-]c1c(Cl)cc(Cl)cc1C=Nc1ccc2[nH]cnc2c1 ZINC000018060894 182091123 /nfs/dbraw/zinc/09/11/23/182091123.db2.gz ZILWZWGDYXPVHY-UBKPWBPPSA-N -1 0 306.152 4.326 50 30 DIEARM COc1ccc(/C=C\C(=O)c2ccc3ccccc3c2[O-])cc1 ZINC000033248683 523436017 /nfs/dbraw/zinc/43/60/17/523436017.db2.gz FCQCOOZSDMTDDH-JYRVWZFOSA-N -1 0 304.345 4.450 50 30 biogenic DIEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(Cl)cc2Cl)c1 ZINC000000061233 563212161 /nfs/dbraw/zinc/21/21/61/563212161.db2.gz KXCWXFMRPXZNMY-FRKPEAEDSA-N -1 0 311.124 4.358 50 30 DIEARM CN1C=C/C(=C\C=N\c2ccc(C(=O)[O-])cc2)c2ccccc21 ZINC000017186076 563413588 /nfs/dbraw/zinc/41/35/88/563413588.db2.gz JECPTRITCLZXPB-LRTDHGKOSA-N -1 0 304.349 4.134 50 30 DIEARM CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC(=O)[O-] ZINC000030730192 563438296 /nfs/dbraw/zinc/43/82/96/563438296.db2.gz VACHUYIREGFMSP-IRXDYDNUSA-N -1 0 316.482 4.274 50 30 biogenic,in-man DIEARM CSc1cc(-c2ccc(Cl)cc2Cl)[n-]c(=O)c1C#N ZINC000068754798 563567804 /nfs/dbraw/zinc/56/78/04/563567804.db2.gz ILVLJCGHSKGWIU-UHFFFAOYSA-N -1 0 311.193 4.355 50 30 DIEARM Cc1ccc(C(=O)C=C(O)C(=O)C=C([O-])c2ccc(C)cc2)cc1 ZINC000100499195 563594691 /nfs/dbraw/zinc/59/46/91/563594691.db2.gz UUDSJDURPHNSSP-AYKLPDECSA-N -1 0 322.360 4.253 50 30 DIEARM Cc1ccc(C([O-])=C(C#N)C(=O)c2c(C)[nH]c3ccccc32)s1 ZINC000103513097 563669450 /nfs/dbraw/zinc/66/94/50/563669450.db2.gz FFUKMLZJDAIBBQ-ZDUSSCGKSA-N -1 0 322.389 4.052 50 30 DIEARM Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]C(=O)C1CCCC1 ZINC000046929154 563678086 /nfs/dbraw/zinc/67/80/86/563678086.db2.gz USASHJQQTIUZAY-UHFFFAOYSA-N -1 0 323.458 4.128 50 30 DIEARM C=C(C)Cn1c(=O)c2c(-c3cccs3)csc2[n-]c1=S ZINC000001296973 563841266 /nfs/dbraw/zinc/84/12/66/563841266.db2.gz NUIANKFZDPXWDF-UHFFFAOYSA-N -1 0 320.464 4.425 50 30 DIEARM CC(=O)Nc1ccc(N=Cc2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000252462255 563915289 /nfs/dbraw/zinc/91/52/89/563915289.db2.gz RATQMDBHQOHFMZ-UHFFFAOYSA-N -1 0 323.179 4.408 50 30 DIEARM CC(C)Oc1cccc(/C=C\C(=O)c2cc(F)ccc2[O-])c1 ZINC000035198067 1043807180 /nfs/dbraw/zinc/80/71/80/1043807180.db2.gz UPQWEJQDHANICJ-VURMDHGXSA-N -1 0 300.329 4.215 50 30 DIEARM CCc1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(C)c2)cc1 ZINC000005908600 181295221 /nfs/dbraw/zinc/29/52/21/181295221.db2.gz WFMVHOMLPWFORF-XDHOZWIPSA-N -1 0 322.437 4.361 50 30 DIEARM O=C([O-])c1ccc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1 ZINC000040447885 183068348 /nfs/dbraw/zinc/06/83/48/183068348.db2.gz AYUJMXXCIWPUBR-XCVCLJGOSA-N -1 0 320.266 4.300 50 30 DIEARM Cc1ccc(-c2cc(-c3ccccc3C)[n-]c(=O)c2C#N)cc1 ZINC000066089571 184388710 /nfs/dbraw/zinc/38/87/10/184388710.db2.gz PVNYSOIAYWHLRR-UHFFFAOYSA-N -1 0 300.361 4.197 50 30 DIEARM C#CCc1c(C)[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O ZINC000100916770 256566714 /nfs/dbraw/zinc/56/67/14/256566714.db2.gz PUWMBSOKFMRYHE-VIFPVBQESA-N -1 0 315.587 4.009 50 30 DIEARM CCCCc1n[n-]c(=S)n1N=CC(C)=Cc1ccccc1 ZINC000005850362 257234003 /nfs/dbraw/zinc/23/40/03/257234003.db2.gz ZJLKAAOCLAMSRB-RTNVFWHRSA-N -1 0 300.431 4.221 50 30 DIEARM Cc1cccc(-c2n[n-]c(=S)n2N=CC=Cc2ccco2)c1 ZINC000006174174 257242836 /nfs/dbraw/zinc/24/28/36/257242836.db2.gz SMHCSGLVTMZKIE-JDKJHHCNSA-N -1 0 310.382 4.056 50 30 DIEARM Fc1cccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)c1 ZINC000009109425 563352079 /nfs/dbraw/zinc/35/20/79/563352079.db2.gz UKCFOMQAMHSBGE-LICLKQGHSA-N -1 0 304.394 4.010 50 30 DIEARM N#CC(=C([O-])c1cc2ccccc2o1)c1ccc2ccccc2n1 ZINC000012562565 563370410 /nfs/dbraw/zinc/37/04/10/563370410.db2.gz NBGDZCDUNGRROS-OAHLLOKOSA-N -1 0 312.328 4.471 50 30 DIEARM N#CC(=C([O-])c1cc2ccccc2o1)c1ccc2ccccc2n1 ZINC000012494077 563370934 /nfs/dbraw/zinc/37/09/34/563370934.db2.gz NBGDZCDUNGRROS-HNNXBMFYSA-N -1 0 312.328 4.471 50 30 DIEARM O=[N+]([O-])c1cccc(/C=N/c2cccc(Cl)c2Cl)c1[O-] ZINC000000059976 563516133 /nfs/dbraw/zinc/51/61/33/563516133.db2.gz KJNAQGYFBYXTDC-FRKPEAEDSA-N -1 0 311.124 4.358 50 30 DIEARM CCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1 ZINC000000089137 563527635 /nfs/dbraw/zinc/52/76/35/563527635.db2.gz GQHLCWOKBXGFQQ-UHFFFAOYSA-N -1 0 300.361 4.143 50 30 DIEARM N#Cc1cccc(/C=C(/CCC(=O)[O-])c2nc3ccccc3o2)c1 ZINC000071800060 563558915 /nfs/dbraw/zinc/55/89/15/563558915.db2.gz PMMDGXNGUSJCHI-PTNGSMBKSA-N -1 0 318.332 4.105 50 30 DIEARM O=C([O-])c1[nH]c2ccccc2c1/C=N/Cc1ccccc1Cl ZINC000003030611 563941624 /nfs/dbraw/zinc/94/16/24/563941624.db2.gz CYELVNUJKDAZGM-VXLYETTFSA-N -1 0 312.756 4.139 50 30 DIEARM CCSCc1ccc(C([O-])=C(C#N)c2nc(C)cs2)cc1 ZINC000069739598 563954396 /nfs/dbraw/zinc/95/43/96/563954396.db2.gz UUQVVEHBYMQINP-CQSZACIVSA-N -1 0 316.451 4.195 50 30 DIEARM CCCCCCCCCCSc1nn2c([n-]1)nc(C)cc2=O ZINC000002051730 1047639127 /nfs/dbraw/zinc/63/91/27/1047639127.db2.gz GDCVKLDFXBEITQ-UHFFFAOYSA-N -1 0 322.478 4.371 50 30 DIEARM O=C(/C=C\c1ccc([O-])c([N+](=O)[O-])c1)c1ccc2ccccc2c1 ZINC000033469708 1052778306 /nfs/dbraw/zinc/77/83/06/1052778306.db2.gz ASEBQZFNNDSPAL-UITAMQMPSA-N -1 0 319.316 4.350 50 30 DIEARM N#Cc1ccc(/C=C\c2cc(C(=O)[O-])c3ccc(F)cc3n2)cc1 ZINC000097040510 185401653 /nfs/dbraw/zinc/40/16/53/185401653.db2.gz VRAQZBSZJXBMEN-ALCCZGGFSA-N -1 0 318.307 4.114 50 30 DIEARM CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1[O-] ZINC000003925823 181058050 /nfs/dbraw/zinc/05/80/50/181058050.db2.gz DUWPGRAKHMEPCM-IZZDOVSWSA-N -1 0 324.376 4.208 50 30 biogenic,in-vitro DIEARM O=[N+]([O-])c1ccc(/C(=N\[O-])[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000004091615 181071771 /nfs/dbraw/zinc/07/17/71/181071771.db2.gz QACJJSJDZRHUJF-SWRCXYFJSA-N -1 0 316.744 4.230 50 30 DIEARM COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2[O-])cc1 ZINC000004136103 181077239 /nfs/dbraw/zinc/07/72/39/181077239.db2.gz FCQCOOZSDMTDDH-MDWZMJQESA-N -1 0 304.345 4.450 50 30 biogenic DIEARM CC(=NNc1ccc(C(=O)[O-])cc1)c1cccc(C(F)(F)F)c1 ZINC000004587143 181127253 /nfs/dbraw/zinc/12/72/53/181127253.db2.gz CFSSKXMYOXEMLJ-KEBDBYFISA-N -1 0 322.286 4.240 50 30 DIEARM Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccc(C(=O)[O-])cc1)CC2 ZINC000006683649 181371172 /nfs/dbraw/zinc/37/11/72/181371172.db2.gz MUCAUQVLMWTWRS-WJDWOHSUSA-N -1 0 306.361 4.214 50 30 DIEARM O=C([O-])CCCCCCCCC1=CC(=O)c2ccccc2C1=O ZINC000002163431 256514916 /nfs/dbraw/zinc/51/49/16/256514916.db2.gz ZBFIKFRTUMZSHA-UHFFFAOYSA-N -1 0 314.381 4.197 50 30 DIEARM CSc1sc(C(=O)[O-])c(-c2ccc(Cl)cc2)c1C#N ZINC000000095359 563216456 /nfs/dbraw/zinc/21/64/56/563216456.db2.gz CCQQTQYIJRVXIU-UHFFFAOYSA-N -1 0 309.799 4.360 50 30 DIEARM CC(C)(C)c1ccc(C2=C([O-])C(=O)c3ccccc3C2=O)cc1 ZINC000000528744 563665158 /nfs/dbraw/zinc/66/51/58/563665158.db2.gz LXULQPSLNLWAJO-UHFFFAOYSA-N -1 0 306.361 4.332 50 30 DIEARM CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(O)cc2[O-])cc1 ZINC000031162805 563851154 /nfs/dbraw/zinc/85/11/54/563851154.db2.gz VVSZRCIUFBADJQ-BJMVGYQFSA-N -1 0 324.376 4.339 50 30 biogenic,in-vitro DIEARM CC[C@H](C)c1ccc(O)c(N=Cc2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000252590651 563917167 /nfs/dbraw/zinc/91/71/67/563917167.db2.gz AUECHMFWNGNVHN-NSHDSACASA-N -1 0 314.341 4.270 50 30 DIEARM N#Cc1ccc(/C=C(/CCC(=O)[O-])c2nc3ccccc3o2)cc1 ZINC000071800061 563958877 /nfs/dbraw/zinc/95/88/77/563958877.db2.gz XWQDCYRJVRCTDR-PTNGSMBKSA-N -1 0 318.332 4.105 50 30 DIEARM Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccc([O-])c([N+](=O)[O-])c1)CC2 ZINC000096767096 1047726711 /nfs/dbraw/zinc/72/67/11/1047726711.db2.gz LVCRTHYBSXEQRJ-ZROIWOOFSA-N -1 0 323.348 4.130 50 30 DIEARM C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)[O-] ZINC000253618173 1052022003 /nfs/dbraw/zinc/02/20/03/1052022003.db2.gz YQACAXHKQZCEOI-MJKUBCPDSA-N -1 0 316.441 4.219 50 30 DIEARM O=C([O-])c1cc(N=NC=CCc2ccccc2)ccc1Cl ZINC000606346908 1057613052 /nfs/dbraw/zinc/61/30/52/1057613052.db2.gz IIYBXMWVSGZMSX-HMUYFDHHSA-N -1 0 300.745 4.149 50 30 DIEARM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)[O-] ZINC000003927796 181057997 /nfs/dbraw/zinc/05/79/97/181057997.db2.gz YQACAXHKQZCEOI-UDCWSGSHSA-N -1 0 316.441 4.219 50 30 DIEARM CSC(=Nc1ccccc1)NN=Cc1cc(Cl)ccc1O ZINC000004635862 181130563 /nfs/dbraw/zinc/13/05/63/181130563.db2.gz UPGRDIKGYVKGON-LICLKQGHSA-N -1 0 319.817 4.211 50 30 DIEARM O=[N+]([O-])c1cc(/C=N/[O-])ccc1SCc1ccccc1Cl ZINC000015923900 182024553 /nfs/dbraw/zinc/02/45/53/182024553.db2.gz WWFGIHVYRFFJLK-LZYBPNLTSA-N -1 0 322.773 4.349 50 30 DIEARM CCCCCCCC[C@H](O)[C@H](O)CCCCCCCC(=O)[O-] ZINC000059206873 184135610 /nfs/dbraw/zinc/13/56/10/184135610.db2.gz VACHUYIREGFMSP-DLBZAZTESA-N -1 0 316.482 4.274 50 30 in-vitro DIEARM O=C1c2ccccc2C(=O)C(c2ccc(Cl)cc2Cl)=C1[O-] ZINC000000440515 563253949 /nfs/dbraw/zinc/25/39/49/563253949.db2.gz NLFDWOOKRAOJMG-UHFFFAOYSA-N -1 0 319.143 4.342 50 30 DIEARM Cc1cc(C(=O)[O-])ccc1/N=C/c1ccc(N2CCCC2)cc1 ZINC000000559005 563266509 /nfs/dbraw/zinc/26/65/09/563266509.db2.gz RLYBSYYMKRNXEO-DEDYPNTBSA-N -1 0 308.381 4.044 50 30 DIEARM CCc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1 ZINC000001245484 563279835 /nfs/dbraw/zinc/27/98/35/563279835.db2.gz RRCXQACXKILERL-LDADJPATSA-N -1 0 314.458 4.433 50 30 DIEARM CCCCCCCCOc1ccc(C(=O)CCC(=O)[O-])cc1 ZINC000002144865 563300294 /nfs/dbraw/zinc/30/02/94/563300294.db2.gz SLXMWMVPAKQKJT-UHFFFAOYSA-N -1 0 306.402 4.473 50 30 DIEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(C(F)(F)F)cc2)c1 ZINC000003150075 563323192 /nfs/dbraw/zinc/32/31/92/563323192.db2.gz HVCKAKWJTGZIIW-QGMBQPNBSA-N -1 0 310.231 4.070 50 30 DIEARM C=CCn1c(=O)c2c(-c3ccc(C)cc3)csc2[n-]c1=S ZINC000000938976 563841154 /nfs/dbraw/zinc/84/11/54/563841154.db2.gz GQYVIKWQWHCEKG-UHFFFAOYSA-N -1 0 314.435 4.282 50 30 DIEARM O=C1c2ccc(O)c(O)c2C/C1=C/c1c(Cl)cccc1Cl ZINC000098053029 1048097502 /nfs/dbraw/zinc/09/75/02/1048097502.db2.gz JLTOPFCSAWRQKQ-FPLPWBNLSA-N -1 0 321.159 4.227 50 30 DIEARM N#Cc1cc(-c2nc(-c3ccccc3)cs2)c([O-])[nH]c1=S ZINC000003407827 181015733 /nfs/dbraw/zinc/01/57/33/181015733.db2.gz FQHZLWYXTKXQRM-UHFFFAOYSA-N -1 0 311.391 4.112 50 30 DIEARM O=[N+]([O-])c1ccc(/C(=N\[O-])[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000004091610 181071682 /nfs/dbraw/zinc/07/16/82/181071682.db2.gz QACJJSJDZRHUJF-SWTLQDTFSA-N -1 0 316.744 4.230 50 30 DIEARM C=CCn1c(=O)c2c(-c3cccs3)csc2[n-]c1=S ZINC000004115437 181075257 /nfs/dbraw/zinc/07/52/57/181075257.db2.gz RWZJMNXCCWGBGH-UHFFFAOYSA-N -1 0 306.437 4.035 50 30 DIEARM O=C(/C=C/c1ccc(Br)cc1)c1ccccc1[O-] ZINC000004280789 181092406 /nfs/dbraw/zinc/09/24/06/181092406.db2.gz RBCJPKVEKWAARH-JXMROGBWSA-N -1 0 303.155 4.051 50 30 biogenic,in-vitro DIEARM Cc1ccc(/C=C/C(=O)c2cc(Br)ccc2[O-])cc1 ZINC000004949894 181178428 /nfs/dbraw/zinc/17/84/28/181178428.db2.gz PYUSNPIGLSRDMY-SOFGYWHQSA-N -1 0 317.182 4.359 50 30 DIEARM CN1c2ccccc2C(C)(C)/C1=C/C=N/c1cccc(C(=O)[O-])c1 ZINC000004953409 181178900 /nfs/dbraw/zinc/17/89/00/181178900.db2.gz LDMDQKOEGAASFX-YWCFWNIMSA-N -1 0 320.392 4.399 50 30 DIEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc(Cl)ccc2Cl)c1 ZINC000004990425 181186016 /nfs/dbraw/zinc/18/60/16/181186016.db2.gz NRYGGDFYIUQXKM-FRKPEAEDSA-N -1 0 311.124 4.358 50 30 DIEARM Cc1ccc(C=Nn2c(=S)[n-]nc2-c2cccc(C)c2)cc1 ZINC000005968169 181302036 /nfs/dbraw/zinc/30/20/36/181302036.db2.gz KDDRXBIUDMUQCA-WOJGMQOQSA-N -1 0 308.410 4.107 50 30 DIEARM CC(C)(C)c1ccc(-c2cc(-c3ccco3)[n-]c(=O)c2C#N)cc1 ZINC000016323278 182040174 /nfs/dbraw/zinc/04/01/74/182040174.db2.gz JVQHUBCFDULLCJ-UHFFFAOYSA-N -1 0 318.376 4.471 50 30 DIEARM N#Cc1c(=O)[n-]c2c(c1-c1cccs1)CSc1ccccc1-2 ZINC000017173028 182078350 /nfs/dbraw/zinc/07/83/50/182078350.db2.gz DSEPHKVDMALQNQ-UHFFFAOYSA-N -1 0 322.414 4.248 50 30 DIEARM Cc1ccsc1C([O-])=C(C#N)C(=O)c1c(C)[nH]c2ccccc21 ZINC000103503220 256575965 /nfs/dbraw/zinc/57/59/65/256575965.db2.gz NTVUATGOMIKQPI-ZDUSSCGKSA-N -1 0 322.389 4.052 50 30 DIEARM O=C1c2ccc(O)cc2O/C1=C\c1cc(Cl)c([O-])c(Cl)c1 ZINC000299738338 257256320 /nfs/dbraw/zinc/25/63/20/257256320.db2.gz XLPCYHOMVJCTBP-ACAGNQJTSA-N -1 0 323.131 4.021 50 30 DIEARM Cc1csc(C(C#N)=C([O-])c2ccc(C(C)(C)C)s2)n1 ZINC000121301269 334343983 /nfs/dbraw/zinc/34/39/83/334343983.db2.gz GDNUDXCTBLOKBI-SNVBAGLBSA-N -1 0 304.440 4.301 50 30 DIEARM CC(C)C[C@H](C)CC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000070029002 519298641 /nfs/dbraw/zinc/29/86/41/519298641.db2.gz AVXAEGVKQWFYHT-NSHDSACASA-N -1 0 317.838 4.058 50 30 DIEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2c(c1)COCO2 ZINC000000067743 563212752 /nfs/dbraw/zinc/21/27/52/563212752.db2.gz VDRJYIIXTNQGDZ-NGYBGAFCSA-N -1 0 324.163 4.316 50 30 DIEARM CCCCCCCOc1ccc(C(=O)CCCC(=O)[O-])cc1 ZINC000002579995 563309938 /nfs/dbraw/zinc/30/99/38/563309938.db2.gz FSKCXSYGBLWGTC-UHFFFAOYSA-N -1 0 306.402 4.473 50 30 DIEARM [O-]c1c(Cl)cc(Cl)cc1C=Nc1ccc2n[nH]cc2c1 ZINC000000298435 563586651 /nfs/dbraw/zinc/58/66/51/563586651.db2.gz FFPXHFXSGTUHLH-UBKPWBPPSA-N -1 0 306.152 4.326 50 30 DIEARM N#CCCN(C(=O)c1ccc2[n-]c(=S)oc2c1)c1ccccc1 ZINC000073284738 563600791 /nfs/dbraw/zinc/60/07/91/563600791.db2.gz UAEYOGWRGQULNT-UHFFFAOYSA-N -1 0 323.377 4.051 50 30 DIEARM C#CCc1c(C)[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O ZINC000001391374 563816786 /nfs/dbraw/zinc/81/67/86/563816786.db2.gz PUWMBSOKFMRYHE-SECBINFHSA-N -1 0 315.587 4.009 50 30 DIEARM Cc1ccc(N=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])c(C)c1 ZINC000252611350 563917923 /nfs/dbraw/zinc/91/79/23/563917923.db2.gz IJCRUPTZMAFAIM-UHFFFAOYSA-N -1 0 304.733 4.321 50 30 DIEARM C[C@]12C[C@@]3(C/C1=N/O)CC[C@H]1[C@@H](CCC[C@@]1(C)C(=O)[O-])[C@@H]3CC2 ZINC000013370715 563929519 /nfs/dbraw/zinc/92/95/19/563929519.db2.gz URBNUDAKGSSGTA-HQQHWPCCSA-N -1 0 319.445 4.314 50 30 biogenic DIEARM CC(=NNc1ccc(C(=O)[O-])cc1)c1ccc2ccccc2c1O ZINC000254485274 1047213684 /nfs/dbraw/zinc/21/36/84/1047213684.db2.gz NTXHMWPTSWKUBL-UHFFFAOYSA-N -1 0 320.348 4.080 50 30 DIEARM C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3 ZINC000006491272 181344963 /nfs/dbraw/zinc/34/49/63/181344963.db2.gz QFVOYBUQQBFCRH-VQSWZGCSSA-N -1 0 318.457 4.155 50 30 biogenic,in-vitro DIEARM CC1(C)CC(=O)C=C(NCCCCCCCCCCC(=O)[O-])C1 ZINC000020841028 182248606 /nfs/dbraw/zinc/24/86/06/182248606.db2.gz KBYZZJICOUNMSC-UHFFFAOYSA-N -1 0 323.477 4.445 50 30 DIEARM Cc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)cc1 ZINC000001241985 563280309 /nfs/dbraw/zinc/28/03/09/563280309.db2.gz JPVYOZLLRQKPTQ-WOJGMQOQSA-N -1 0 308.410 4.107 50 30 DIEARM Cc1c(C(=O)[O-])oc2c1C(=NNc1ccccc1)CC(C)(C)C2 ZINC000100746455 563600036 /nfs/dbraw/zinc/60/00/36/563600036.db2.gz YTWZIGPOLZFHSK-MOSHPQCFSA-N -1 0 312.369 4.075 50 30 DIEARM O=C1c2ccccc2O/C1=C\c1cc(Cl)c([O-])c(Cl)c1 ZINC000215253933 563927440 /nfs/dbraw/zinc/92/74/40/563927440.db2.gz OUPUDXCUARWKFA-QPEQYQDCSA-N -1 0 307.132 4.315 50 30 DIEARM N#Cc1ccc(/C=C(/CC(=O)[O-])c2nc3ccccc3s2)cc1 ZINC000028495910 563939378 /nfs/dbraw/zinc/93/93/78/563939378.db2.gz LAVUHGXOUFKXCZ-ZROIWOOFSA-N -1 0 320.373 4.183 50 30 DIEARM O=C1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2[O-])c2ccccc21 ZINC000002848694 1038658266 /nfs/dbraw/zinc/65/82/66/1038658266.db2.gz SJRRNOFEMNRXDD-SDQBBNPISA-N -1 0 319.143 4.005 50 30 DIEARM COc1cc(C(=O)/C=C/c2ccccc2C(F)(F)F)ccc1O ZINC000013137626 1040565443 /nfs/dbraw/zinc/56/54/43/1040565443.db2.gz JCUUPHQAQRSOQF-SOFGYWHQSA-N -1 0 322.282 4.316 50 30 DIEARM O=C(/C=C/c1ccccc1F)c1cc(Br)ccc1[O-] ZINC000004865563 181165049 /nfs/dbraw/zinc/16/50/49/181165049.db2.gz NGHHOVXLDNNIGE-FNORWQNLSA-N -1 0 321.145 4.190 50 30 DIEARM O=C([O-])c1cccc2c1-c1ccccc1C2=NNc1ccccc1 ZINC000005195397 181215676 /nfs/dbraw/zinc/21/56/76/181215676.db2.gz FAVGPSBLSVEABF-ZBJSNUHESA-N -1 0 314.344 4.230 50 30 DIEARM CCc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1 ZINC000006519622 181348580 /nfs/dbraw/zinc/34/85/80/181348580.db2.gz OIFSSVFEOYXIIW-LDADJPATSA-N -1 0 308.410 4.052 50 30 DIEARM COc1ccc(C/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000000145111 563223806 /nfs/dbraw/zinc/22/38/06/563223806.db2.gz MLNWBYMLDBYZHG-GIJQJNRQSA-N -1 0 310.180 4.327 50 30 DIEARM CC[C@H](C)c1ccc(O)c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000102896127 563560174 /nfs/dbraw/zinc/56/01/74/563560174.db2.gz AUECHMFWNGNVHN-HPAYWCODSA-N -1 0 314.341 4.270 50 30 DIEARM N#CC(C(=O)c1coc2ccccc12)=C([O-])c1ccc(Cl)cc1 ZINC000101112036 563654026 /nfs/dbraw/zinc/65/40/26/563654026.db2.gz DZVFNOLCJNHWBK-AWEZNQCLSA-N -1 0 323.735 4.292 50 30 DIEARM N#Cc1c(=O)[n-]c(-c2cccs2)cc1-c1ccccc1Cl ZINC000001421377 563823118 /nfs/dbraw/zinc/82/31/18/563823118.db2.gz NSKZQFFPFBKDEN-UHFFFAOYSA-N -1 0 312.781 4.295 50 30 DIEARM CCCCCCCC[P@@](=O)([O-])COc1ccccc1O ZINC000001899737 563882911 /nfs/dbraw/zinc/88/29/11/563882911.db2.gz WEQGWYBVABXKPO-UHFFFAOYSA-N -1 0 300.335 4.359 50 30 DIEARM S=c1[n-]nc(-c2ccccc2)n1N=Cc1ccc(Cl)cc1 ZINC000252625453 563919287 /nfs/dbraw/zinc/91/92/87/563919287.db2.gz QKKLUASVVJOQNW-UHFFFAOYSA-N -1 0 314.801 4.143 50 30 DIEARM Cc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c(C)c1 ZINC000014920403 1042094448 /nfs/dbraw/zinc/09/44/48/1042094448.db2.gz IJCRUPTZMAFAIM-CAOOACKPSA-N -1 0 304.733 4.321 50 30 DIEARM N#Cc1c(=O)[n-]cc(C=Nc2ccccc2)c1Nc1ccccc1 ZINC000253531458 1056326910 /nfs/dbraw/zinc/32/69/10/1056326910.db2.gz ROJFBHANMIRHQG-UHFFFAOYSA-N -1 0 314.348 4.153 50 30 DIEARM N#Cc1cccc(/C=C/c2nc3ccc(C(=O)[O-])cc3s2)c1 ZINC000225458343 201713510 /nfs/dbraw/zinc/71/35/10/201713510.db2.gz DSQNDNSUCPKOBO-QPJJXVBHSA-N -1 0 306.346 4.037 50 30 DIEARM C=CCn1c(=O)c2c(-c3ccc(F)cc3)csc2[n-]c1=S ZINC000003316227 181004408 /nfs/dbraw/zinc/00/44/08/181004408.db2.gz FDCXRUNDCJPKBD-UHFFFAOYSA-N -1 0 318.398 4.113 50 30 DIEARM Cc1ccc([O-])c(C(=O)/C=C/c2coc3ccc(C)cc3c2=O)c1 ZINC000004348899 181101137 /nfs/dbraw/zinc/10/11/37/181101137.db2.gz IZIAXGBLRZLCTR-FNORWQNLSA-N -1 0 320.344 4.012 50 30 DIEARM C=CCn1c(COc2ccc(C(C)(C)C)cc2)n[nH]c1=S ZINC000005855930 181289798 /nfs/dbraw/zinc/28/97/98/181289798.db2.gz ZBNQAVLTRRBXIL-UHFFFAOYSA-N -1 0 303.431 4.003 50 30 DIEARM Cc1cccc(C=Nn2c(=S)[n-]nc2-c2cccc(C)c2)c1 ZINC000005969751 181302211 /nfs/dbraw/zinc/30/22/11/181302211.db2.gz VSULKKGGVULQSM-WOJGMQOQSA-N -1 0 308.410 4.107 50 30 DIEARM CC(=O)Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000018283659 182101540 /nfs/dbraw/zinc/10/15/40/182101540.db2.gz RATQMDBHQOHFMZ-QGMBQPNBSA-N -1 0 323.179 4.408 50 30 DIEARM Cc1cc([N+](=O)[O-])cc(/N=C/c2c(O)ccc3ccccc32)c1[O-] ZINC000102417419 256572379 /nfs/dbraw/zinc/57/23/79/256572379.db2.gz DIARDWDCKLZBHS-VXLYETTFSA-N -1 0 322.320 4.218 50 30 DIEARM O=C([O-])CC/C(=N\O)c1ccc(-c2ccc(Cl)cc2)cc1 ZINC000000007324 563211080 /nfs/dbraw/zinc/21/10/80/563211080.db2.gz RQJMLGGTENDEFM-OBGWFSINSA-N -1 0 303.745 4.050 50 30 DIEARM COc1cc([N+](=O)[O-])cc(/C=N/c2cc(Cl)ccc2C)c1[O-] ZINC000003068824 563347618 /nfs/dbraw/zinc/34/76/18/563347618.db2.gz ZLFAOXXLKCXFFX-CAOOACKPSA-N -1 0 320.732 4.021 50 30 DIEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2c(c1)OCCO2 ZINC000100024603 563544953 /nfs/dbraw/zinc/54/49/53/563544953.db2.gz UTLHGWVXKFNAMM-QGMBQPNBSA-N -1 0 324.163 4.221 50 30 DIEARM N#CC(C(=O)c1coc2ccccc12)=C([O-])c1ccc(Cl)cc1 ZINC000101112041 563654105 /nfs/dbraw/zinc/65/41/05/563654105.db2.gz DZVFNOLCJNHWBK-CQSZACIVSA-N -1 0 323.735 4.292 50 30 DIEARM C=CCc1c(C)nc2c(-c3cccc(Cl)c3)c(C)[n-]n2c1=O ZINC000101328614 563655048 /nfs/dbraw/zinc/65/50/48/563655048.db2.gz XRGWENXEULGDBI-UHFFFAOYSA-N -1 0 313.788 4.101 50 30 DIEARM N#Cc1ccc(NC(=O)Nc2cc(Cl)c([O-])c(Cl)c2)cc1 ZINC000095980383 563933819 /nfs/dbraw/zinc/93/38/19/563933819.db2.gz ASMUUVDSBGVARE-UHFFFAOYSA-N -1 0 322.151 4.215 50 30 DIEARM N#Cc1c(=O)[n-]c(-c2ccc3ccccc3c2)cc1-c1cccnc1 ZINC000013920373 1038065154 /nfs/dbraw/zinc/06/51/54/1038065154.db2.gz UUWUOTLMBPSTAN-UHFFFAOYSA-N -1 0 323.355 4.129 50 30 DIEARM