smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1CC(=O)[O-] ZINC000006678538 178348758 /nfs/dbraw/zinc/34/87/58/178348758.db2.gz MAMSKCKWPPRTFZ-UHFFFAOYSA-N -1 1 246.266 1.822 50 0 BDAAMM Cc1ccc2nc(COCC(=O)[O-])[nH]c2c1 ZINC000004384338 342747487 /nfs/dbraw/zinc/74/74/87/342747487.db2.gz LUAQWCRZVCGWMT-UHFFFAOYSA-N -1 1 220.228 1.473 50 0 BDAAMM CSCC[C@H](NCc1ccc(C)o1)C(=O)[O-] ZINC000002509935 342721832 /nfs/dbraw/zinc/72/18/32/342721832.db2.gz IWVXMWGWOPMVLA-JTQLQIEISA-N -1 1 243.328 1.884 50 0 BDAAMM O=C([O-])[C@@H]1CS[C@@H]([C@@H]2CC=CCC2)N1 ZINC000004647177 342749903 /nfs/dbraw/zinc/74/99/03/342749903.db2.gz KORGWTQUZHJROE-VGMNWLOBSA-N -1 1 213.302 1.458 50 0 BDAAMM Nc1n[nH]c2nc(-c3ccccc3)[n-]c(=O)c12 ZINC000016920429 398294623 /nfs/dbraw/zinc/29/46/23/398294623.db2.gz HTTMXXNJOHMNDV-UHFFFAOYSA-N -1 1 227.227 1.308 50 0 BDAAMM CCOc1ccccc1/C=C1\NC(=S)[N-]C1=O ZINC000012403070 342851593 /nfs/dbraw/zinc/85/15/93/342851593.db2.gz VYXUVUXUCMEILA-CLFYSBASSA-N -1 1 248.307 1.431 50 0 BDAAMM O=C(O)c1c[n-]c2cc(F)cc(F)c2c1=O ZINC000012422106 342852060 /nfs/dbraw/zinc/85/20/60/342852060.db2.gz ZFQCYTCLVOIKAS-UHFFFAOYSA-N -1 1 225.150 1.917 50 0 BDAAMM CC[C@@H](C)Sc1nc([O-])cc(=O)n1C ZINC000013957273 342875163 /nfs/dbraw/zinc/87/51/63/342875163.db2.gz PZAKLTIDZDOPIG-ZCFIWIBFSA-N -1 1 214.290 1.377 50 0 BDAAMM Cc1cc(=O)[n-]c(Nc2ccccc2)n1 ZINC000017782157 342928370 /nfs/dbraw/zinc/92/83/70/342928370.db2.gz ZQASUEBEKLHMME-UHFFFAOYSA-N -1 1 201.229 1.822 50 0 BDAAMM CC[C@H](Oc1ccccc1)C(=O)Nc1ncn[n-]1 ZINC000018194097 342934393 /nfs/dbraw/zinc/93/43/93/342934393.db2.gz SQVZQJUUHCTTGC-JTQLQIEISA-N -1 1 246.270 1.023 50 0 BDAAMM COc1ccc(Cc2n[n-]c(=O)o2)cc1OC ZINC000004323870 187247350 /nfs/dbraw/zinc/24/73/50/187247350.db2.gz XVOFMHUGNUEKLL-UHFFFAOYSA-N -1 1 236.227 1.383 50 0 BDAAMM Nc1ccc2nc(CCC(=O)[O-])[nH]c2c1 ZINC000005448562 187248105 /nfs/dbraw/zinc/24/81/05/187248105.db2.gz XBFRVNBBCXFFBI-UHFFFAOYSA-N -1 1 205.217 1.162 50 0 BDAAMM O=c1c(-c2ccccc2)c([O-])nc2cnccn21 ZINC000031560184 343220504 /nfs/dbraw/zinc/22/05/04/343220504.db2.gz BHBLOBRJLDMUNP-UHFFFAOYSA-N -1 1 239.234 1.462 50 0 BDAAMM CCc1cc(=O)[n-]c(Nc2ccc(O)cc2)n1 ZINC000011991404 345102867 /nfs/dbraw/zinc/10/28/67/345102867.db2.gz DOIPJNKGAJRDDN-UHFFFAOYSA-N -1 1 231.255 1.782 50 0 BDAAMM CCOc1cnc(-c2ccccc2)[n-]c1=O ZINC000005489368 346241270 /nfs/dbraw/zinc/24/12/70/346241270.db2.gz PGJSUZXAMPPQPL-UHFFFAOYSA-N -1 1 216.240 1.836 50 0 BDAAMM Cc1ccccc1CSCc1nn(C)c(=O)[n-]1 ZINC000095468082 179287141 /nfs/dbraw/zinc/28/71/41/179287141.db2.gz ZDWOSXHXHVMNLX-UHFFFAOYSA-N -1 1 249.339 1.850 50 0 BDAAMM CN(C)c1cnc(-c2ccccc2)[n-]c1=O ZINC000032250766 348626106 /nfs/dbraw/zinc/62/61/06/348626106.db2.gz TZGUMBMSTTYOSC-UHFFFAOYSA-N -1 1 215.256 1.503 50 0 BDAAMM Cc1nc2ccc(N3CCCC3)cn2c1C(=O)[O-] ZINC000020275250 180092517 /nfs/dbraw/zinc/09/25/17/180092517.db2.gz YTOKAHPWZQNNRI-UHFFFAOYSA-N -1 1 245.282 1.941 50 0 BDAAMM CC1=NN(C(=O)c2ccccc2[O-])[C@](C)(O)C1 ZINC000059381704 188012579 /nfs/dbraw/zinc/01/25/79/188012579.db2.gz KPWSKZRFMRAIDN-GFCCVEGCSA-N -1 1 234.255 1.323 50 0 BDAAMM NC(=O)Nc1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000016884329 181264106 /nfs/dbraw/zinc/26/41/06/181264106.db2.gz ZQNYGFDQIIKAIS-UHFFFAOYSA-N -1 1 230.227 1.340 50 0 BDAAMM O=c1ccnc(Nc2ccc3c(c2)OCCO3)[n-]1 ZINC000013659296 183004688 /nfs/dbraw/zinc/00/46/88/183004688.db2.gz AGSYTLRIJJLEOI-UHFFFAOYSA-N -1 1 245.238 1.285 50 0 BDAAMM [O-][C@@]1(C(F)(F)F)ON=C2CCCC[C@H]21 ZINC000004290207 183215009 /nfs/dbraw/zinc/21/50/09/183215009.db2.gz JQNKEFXTOKUFER-IYSWYEEDSA-N -1 1 209.167 1.814 50 0 BDAAMM O=C1[N-]c2c(c(Br)ccc2F)C1=O ZINC000036751615 383911187 /nfs/dbraw/zinc/91/11/87/383911187.db2.gz GEILBCZHJGIPBQ-UHFFFAOYSA-N -1 1 244.019 1.723 50 0 BDAAMM O=Cc1ccc(Br)cc1[O-] ZINC000004290769 384053118 /nfs/dbraw/zinc/05/31/18/384053118.db2.gz HXTWKHXDFATMSP-UHFFFAOYSA-N -1 1 201.019 1.967 50 0 in-vitro BDAAMM C[C@H]1OCC[C@H]1NC(=O)c1ccc([O-])cc1F ZINC000097100823 384357894 /nfs/dbraw/zinc/35/78/94/384357894.db2.gz MNYGERJWWZGLGV-RDDDGLTNSA-N -1 1 239.246 1.439 50 0 BDAAMM O=C([O-])[C@H]1CCN(Cc2cc(F)ccc2F)C1 ZINC000062133355 385067240 /nfs/dbraw/zinc/06/72/40/385067240.db2.gz QCPFYIXYCLLCJT-QMMMGPOBSA-N -1 1 241.237 1.871 50 0 BDAAMM CC[C@@H](C)Sc1nc(O)cc(=O)[n-]1 ZINC000018227436 385038097 /nfs/dbraw/zinc/03/80/97/385038097.db2.gz WWGZKYNFFKZCFX-RXMQYKEDSA-N -1 1 200.263 1.366 50 0 BDAAMM CN(C)c1ccc(N=Nc2nn[n-]n2)cc1 ZINC000254448704 385692154 /nfs/dbraw/zinc/69/21/54/385692154.db2.gz GMOFNOXLIAJMDU-UHFFFAOYSA-N -1 1 217.236 1.681 50 0 BDAAMM O=C(c1cc(F)ccc1[O-])N1CCOCC1 ZINC000131791018 388351398 /nfs/dbraw/zinc/35/13/98/388351398.db2.gz WBNULGVKDRHEAT-UHFFFAOYSA-N -1 1 225.219 1.004 50 0 BDAAMM CC(C)OC(=O)[C@H](CC(=O)[O-])N1CCCCC1 ZINC000002240425 167169466 /nfs/dbraw/zinc/16/94/66/167169466.db2.gz CVOAKDWYHKHWOE-JTQLQIEISA-N -1 1 243.303 1.267 50 0 BDAAMM CCOC(=O)c1cnc(-c2ccncc2)[n-]c1=O ZINC000050103049 170301337 /nfs/dbraw/zinc/30/13/37/170301337.db2.gz DOVJMJFNYVNXQZ-UHFFFAOYSA-N -1 1 245.238 1.421 50 0 BDAAMM CC(C)CCS(=O)(=O)[N-]c1ccccn1 ZINC000096416291 412266406 /nfs/dbraw/zinc/26/64/06/412266406.db2.gz HAMVLNWRCLNNJS-UHFFFAOYSA-N -1 1 228.317 1.869 50 0 BDAAMM COCCNC(=O)c1cc2ccccc2cc1[O-] ZINC000009953118 174328335 /nfs/dbraw/zinc/32/83/35/174328335.db2.gz XMKXSYWXZHEGOT-UHFFFAOYSA-N -1 1 245.278 1.922 50 0 BDAAMM C[C@@H](c1ccccc1)n1c(=O)cc([O-])[nH]c1=O ZINC000106119991 176020361 /nfs/dbraw/zinc/02/03/61/176020361.db2.gz KCWHBIDDXMOGPH-QMMMGPOBSA-N -1 1 232.239 1.216 50 0 BDAAMM C[C@@H]1CN(CCC(=O)[O-])C[C@@H](c2ccccc2)O1 ZINC000237500613 176286776 /nfs/dbraw/zinc/28/67/76/176286776.db2.gz ZDOQLPSDKYFVPM-YPMHNXCESA-N -1 1 249.310 1.923 50 0 BDAAMM Cc1cc2c(c(Br)c1[O-])C(=O)NC2 ZINC000072137449 178282698 /nfs/dbraw/zinc/28/26/98/178282698.db2.gz FRSIBNMXFNLVIK-UHFFFAOYSA-N -1 1 242.072 1.707 50 0 BDAAMM Cc1ccc(-c2n[n-]c(=S)n2N)cc1 ZINC000000058202 178331327 /nfs/dbraw/zinc/33/13/27/178331327.db2.gz MXONMXJEHNDQPJ-UHFFFAOYSA-N -1 1 206.274 1.630 50 0 BDAAMM O=C([O-])[C@H]1CS[C@@H](Cc2ccccc2)N1 ZINC000006344339 342776773 /nfs/dbraw/zinc/77/67/73/342776773.db2.gz SNFSDSLKMQQXDU-ZJUUUORDSA-N -1 1 223.297 1.345 50 0 BDAAMM O=C1[N-]C(=O)C(=Cc2ccncc2)S1 ZINC000009013237 342807049 /nfs/dbraw/zinc/80/70/49/342807049.db2.gz SNBCHQYHZKXQQY-ALCCZGGFSA-N -1 1 206.226 1.406 50 0 BDAAMM COCc1nc(-c2ccccn2)[n-]c(=O)c1C ZINC000018156120 342932752 /nfs/dbraw/zinc/93/27/52/342932752.db2.gz RDMXHFPISUDSKC-UHFFFAOYSA-N -1 1 231.255 1.287 50 0 BDAAMM O=C1[N-]C(=O)C(=Cc2cccc(O)c2)S1 ZINC000012341775 187250854 /nfs/dbraw/zinc/25/08/54/187250854.db2.gz IKLKVFXCODJJRX-VMPITWQZSA-N -1 1 221.237 1.716 50 0 BDAAMM Cc1cccc2nc(S(=O)(=O)[O-])[nH]c21 ZINC000034925141 187257391 /nfs/dbraw/zinc/25/73/91/187257391.db2.gz BKHHQZSDBCGKCD-UHFFFAOYSA-N -1 1 212.230 1.118 50 0 BDAAMM CCCc1nc(C(=O)OCC)c(C(C)=O)[n-]1 ZINC000038975879 343380785 /nfs/dbraw/zinc/38/07/85/343380785.db2.gz VZPSJLSTXDBKLC-UHFFFAOYSA-N -1 1 224.260 1.742 50 0 BDAAMM O=C([O-])Cc1ccnc(C(F)(F)F)c1O ZINC000238695660 345111557 /nfs/dbraw/zinc/11/15/57/345111557.db2.gz PSLAVWXGSBPIAT-UHFFFAOYSA-N -1 1 221.134 1.433 50 0 BDAAMM Fc1ccc2[nH]c3nc(=S)[n-]nc3c2c1 ZINC000005997796 346633663 /nfs/dbraw/zinc/63/36/63/346633663.db2.gz IZYMSMZCQKQKLB-UHFFFAOYSA-N -1 1 220.232 1.934 50 0 BDAAMM C[C@@]1(O)Cc2[n-][nH]c(=O)c2[C@@H](c2ccccc2)C1 ZINC000035326978 357170622 /nfs/dbraw/zinc/17/06/22/357170622.db2.gz UXNHNQWNKCHOIN-YGRLFVJLSA-N -1 1 244.294 1.944 50 0 BDAAMM COc1cccc(C(C)N=Nc2nn[n-]n2)c1 ZINC000252597074 363982372 /nfs/dbraw/zinc/98/23/72/363982372.db2.gz COVSQXMIXGZBHM-UHFFFAOYSA-N -1 1 232.247 1.044 50 0 BDAAMM Cc1nc(N)[n-]c(=O)c1Oc1ccccc1 ZINC000008716691 370359997 /nfs/dbraw/zinc/35/99/97/370359997.db2.gz WIHUNEIESRQDTE-UHFFFAOYSA-N -1 1 217.228 1.453 50 0 BDAAMM Nc1cc(=O)[n-]c(=S)n1Cc1ccccc1 ZINC000001708253 181676355 /nfs/dbraw/zinc/67/63/55/181676355.db2.gz DBXNPCRFCBVMNP-UHFFFAOYSA-N -1 1 233.296 1.536 50 0 BDAAMM Cn1cc(C=C2SC(=S)[N-]C2=O)cn1 ZINC000002787488 371660949 /nfs/dbraw/zinc/66/09/49/371660949.db2.gz NXOZOGKECYYNHH-QHHAFSJGSA-N -1 1 225.298 1.749 50 0 BDAAMM COC(=O)c1nn(-c2ccccc2)cc1[O-] ZINC000008378137 372596936 /nfs/dbraw/zinc/59/69/36/372596936.db2.gz WTCMVJNUGSOACI-UHFFFAOYSA-N -1 1 218.212 1.365 50 0 BDAAMM OCCCn1c(=S)[n-]nc1-c1ccccc1 ZINC000017791123 183064811 /nfs/dbraw/zinc/06/48/11/183064811.db2.gz DUAIEIANMPZQLI-UHFFFAOYSA-N -1 1 235.312 1.990 50 0 BDAAMM [O-]c1cc(CO)ccc1Br ZINC000034087503 183163407 /nfs/dbraw/zinc/16/34/07/183163407.db2.gz JYYCVESONPFMEW-UHFFFAOYSA-N -1 1 203.035 1.647 50 0 BDAAMM O=c1cc(-c2ccccc2)[n-]n2cnnc12 ZINC000013396728 183256167 /nfs/dbraw/zinc/25/61/67/183256167.db2.gz LPYBXVBBYFEGEL-UHFFFAOYSA-N -1 1 212.212 1.497 50 0 BDAAMM O=c1cc([O-])n(Cc2ccco2)c(=S)[nH]1 ZINC000100312329 183261110 /nfs/dbraw/zinc/26/11/10/183261110.db2.gz PEWMVNQUOKSVGP-UHFFFAOYSA-N -1 1 224.241 1.665 50 0 BDAAMM c1ccc(-c2nc(-c3cnccn3)n[nH]2)nc1 ZINC000026507848 183381668 /nfs/dbraw/zinc/38/16/68/183381668.db2.gz DEIZSPUMKHDKTA-UHFFFAOYSA-N -1 1 224.227 1.324 50 0 BDAAMM O=C([O-])Cc1[nH]nc2ccc(Cl)cc21 ZINC000035569844 383859556 /nfs/dbraw/zinc/85/95/56/383859556.db2.gz OIQMRQZOCUNAIN-UHFFFAOYSA-N -1 1 210.620 1.843 50 0 BDAAMM CCCCS(=O)(=O)[N-]c1n[nH]c(CC)c1C ZINC000408514775 384271159 /nfs/dbraw/zinc/27/11/59/384271159.db2.gz GVMCHBUZDRWCOR-UHFFFAOYSA-N -1 1 245.348 1.822 50 0 BDAAMM Cn1ccc(CNC(=O)c2ccc([O-])cc2F)c1 ZINC000097100838 384358759 /nfs/dbraw/zinc/35/87/59/384358759.db2.gz JUQXADRRUBTRER-UHFFFAOYSA-N -1 1 248.257 1.800 50 0 BDAAMM Cn1c(=S)[n-]nc1-c1ccc2c(c1)OCCO2 ZINC000077427033 384407575 /nfs/dbraw/zinc/40/75/75/384407575.db2.gz UGTUEJGOKQHLAG-UHFFFAOYSA-N -1 1 249.295 1.916 50 0 BDAAMM O=C([O-])c1cc2c(s1)CN(C1CC1)C2 ZINC000085347654 384937395 /nfs/dbraw/zinc/93/73/95/384937395.db2.gz OGKKTKJMFUTPIA-UHFFFAOYSA-N -1 1 209.270 1.924 50 0 BDAAMM Cc1n[nH]c(-c2ccncc2)c1C(=O)[O-] ZINC000020444133 385298121 /nfs/dbraw/zinc/29/81/21/385298121.db2.gz RULQLNSBLQCHLE-UHFFFAOYSA-N -1 1 203.201 1.478 50 0 BDAAMM C[C@]1(C(=O)[N-]OCCO)[C@@H]2Cc3ccccc3[C@@H]21 ZINC000368186663 386948545 /nfs/dbraw/zinc/94/85/45/386948545.db2.gz UXSFVWNCSVZAPQ-DYEKYZERSA-N -1 1 247.294 1.003 50 0 BDAAMM CCC[C@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O ZINC000013545636 398089049 /nfs/dbraw/zinc/08/90/49/398089049.db2.gz WEXRUCMBJFQVBZ-ZETCQYMHSA-N -1 1 226.276 1.185 50 0 fda BDAAMM CCc1[n-]n(C)c(=N)c1-c1ccc2c(c1)OCO2 ZINC000102937611 410867173 /nfs/dbraw/zinc/86/71/73/410867173.db2.gz MMRJVUAHQFZZBV-UHFFFAOYSA-N -1 1 245.282 1.791 50 0 BDAAMM CCOC(=O)c1cc(=O)c2c([O-])cccc2o1 ZINC000000132951 170290777 /nfs/dbraw/zinc/29/07/77/170290777.db2.gz ORCWNDBOHDDRSM-UHFFFAOYSA-N -1 1 234.207 1.675 50 0 BDAAMM COc1ccc2nc(CCC(=O)[O-])[nH]c2c1 ZINC000013471225 175228663 /nfs/dbraw/zinc/22/86/63/175228663.db2.gz BERQTZASCMALML-UHFFFAOYSA-N -1 1 220.228 1.589 50 0 BDAAMM COc1cccc(-n2c(N)cc(=O)[n-]c2=S)c1 ZINC000003881122 175238210 /nfs/dbraw/zinc/23/82/10/175238210.db2.gz IYPKKLHCXPSRRI-UHFFFAOYSA-N -1 1 249.295 1.486 50 0 BDAAMM C[C@@H](c1ccccc1)[C@H]1N[C@H](C(=O)[O-])CS1 ZINC000003913334 176022678 /nfs/dbraw/zinc/02/26/78/176022678.db2.gz XTLKRSWKWLNJDS-LSJOCFKGSA-N -1 1 237.324 1.906 50 0 BDAAMM CCCc1c([O-])n2nc(C)cc2[nH]c1=O ZINC000129037737 584907396 /nfs/dbraw/zinc/90/73/96/584907396.db2.gz NYBCLDCUWJZRFO-ZETCQYMHSA-N -1 1 207.233 1.200 50 0 BDAAMM COc1cccc(Oc2cc(=O)[n-]c(N)n2)c1 ZINC000005072959 635201702 /nfs/dbraw/zinc/20/17/02/635201702.db2.gz HIJAKWFIEDAKQD-UHFFFAOYSA-N -1 1 233.227 1.153 50 0 BDAAMM Cc1cc([O-])c2c(=O)n(-c3ccccc3)nc-2[nH]1 ZINC001505840759 988718599 /nfs/dbraw/zinc/71/85/99/988718599.db2.gz ZOUUXYZEAIABBS-UHFFFAOYSA-N -1 1 241.250 1.679 50 0 BDAAMM O=C([O-])[C@H]1CS[C@@H](CCc2ccccc2)N1 ZINC000000252557 342681286 /nfs/dbraw/zinc/68/12/86/342681286.db2.gz OFMACPNNROAUSV-MNOVXSKESA-N -1 1 237.324 1.735 50 0 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/nfs/dbraw/zinc/25/51/50/183255150.db2.gz GGJKUZNPSYCMGS-UHFFFAOYSA-N -1 1 230.202 1.636 50 0 BDAAMM O=C1[N-]C(=S)NC1=Cc1ccc(F)cc1 ZINC000000039973 383819978 /nfs/dbraw/zinc/81/99/78/383819978.db2.gz ISEWJUFUPBFYNZ-VMPITWQZSA-N -1 1 222.244 1.171 50 0 BDAAMM CC(C)Cn1c(CCC(N)=O)n[n-]c1=S ZINC000004206601 384045068 /nfs/dbraw/zinc/04/50/68/384045068.db2.gz NJMQNUGLZQFAQY-UHFFFAOYSA-N -1 1 228.321 1.015 50 0 BDAAMM CC(=O)Nc1cc2ccc([O-])cc2oc1=O ZINC000039076053 384100302 /nfs/dbraw/zinc/10/03/02/384100302.db2.gz MHTUDHYNPZOXPW-UHFFFAOYSA-N -1 1 219.196 1.457 50 0 BDAAMM CNc1nc(-c2ccc([O-])c(C(N)=O)c2)cs1 ZINC000005156810 384615073 /nfs/dbraw/zinc/61/50/73/384615073.db2.gz QGOVHIARDBZUFU-UHFFFAOYSA-N -1 1 249.295 1.656 50 0 BDAAMM O=C1c2ccc([O-])cc2C(=O)N1C[C@@H]1CCCO1 ZINC000021005490 386724080 /nfs/dbraw/zinc/72/40/80/386724080.db2.gz MHNWMCQTCQCGNY-VIFPVBQESA-N -1 1 247.250 1.167 50 0 BDAAMM C[C@@H](C(=O)[O-])N1CCOc2ccc(F)cc2C1 ZINC000263580148 135361187 /nfs/dbraw/zinc/36/11/87/135361187.db2.gz VPEPUMJSWOZLJH-QMMMGPOBSA-N -1 1 239.246 1.493 50 0 BDAAMM CC1CCC2(CC1)N[C@H](C(=O)[O-])CS2 ZINC000004837825 168169224 /nfs/dbraw/zinc/16/92/24/168169224.db2.gz OSGSVPRXIZFUFN-ZCUBBSJVSA-N -1 1 215.318 1.682 50 0 BDAAMM CCOC(=O)C(C(C)=O)=C([O-])c1cccs1 ZINC000100021927 170263785 /nfs/dbraw/zinc/26/37/85/170263785.db2.gz GURISBRCVITOPA-SECBINFHSA-N -1 1 240.280 1.699 50 0 BDAAMM COc1ccc(-n2c(N)cc(=O)[n-]c2=S)cc1 ZINC000003881121 175043746 /nfs/dbraw/zinc/04/37/46/175043746.db2.gz VSTCCVWZTADGQN-UHFFFAOYSA-N -1 1 249.295 1.486 50 0 BDAAMM COc1cccc(Nc2nc(C)cc(=O)[n-]2)c1 ZINC000000113449 175280875 /nfs/dbraw/zinc/28/08/75/175280875.db2.gz NSQFNQSUGAOPLI-UHFFFAOYSA-N -1 1 231.255 1.831 50 0 BDAAMM CC(C)CCc1c([O-])nc2ccccn2c1=O ZINC000012654624 645859543 /nfs/dbraw/zinc/85/95/43/645859543.db2.gz JWKOTQVTCXZDLZ-UHFFFAOYSA-N -1 1 232.283 1.989 50 0 BDAAMM CC(C)(C)OC(=O)N1CCc2[n-][nH]c(=O)c2C1 ZINC000001857104 342713076 /nfs/dbraw/zinc/71/30/76/342713076.db2.gz DTLXVAXCKABFRY-UHFFFAOYSA-N -1 1 239.275 1.409 50 0 BDAAMM O=C([O-])c1cccc(SCc2nn[nH]n2)c1 ZINC000095221692 342763124 /nfs/dbraw/zinc/76/31/24/342763124.db2.gz XVWNYBJRYYKFFK-UHFFFAOYSA-N -1 1 236.256 1.190 50 0 BDAAMM COc1cccc(-c2[n-][nH]c(=O)c2C)c1 ZINC000634583342 342801374 /nfs/dbraw/zinc/80/13/74/342801374.db2.gz RMYDUFTYZPIAAN-SSDOTTSWSA-N -1 1 204.229 1.165 50 0 BDAAMM Cn1c([C@H](O)c2ccccc2)n[n-]c1=S ZINC000006557188 342779364 /nfs/dbraw/zinc/77/93/64/342779364.db2.gz PUHARJNOBAHWFF-MRVPVSSYSA-N -1 1 221.285 1.559 50 0 BDAAMM Cn1cc(CNCc2ccc(C(=O)[O-])cc2)cn1 ZINC000012395490 342851071 /nfs/dbraw/zinc/85/10/71/342851071.db2.gz UJYHYXBJWYORGO-UHFFFAOYSA-N -1 1 245.282 1.408 50 0 BDAAMM Cc1cc(=O)[n-]c(Nc2nc3ccccc3o2)n1 ZINC000017747472 342927793 /nfs/dbraw/zinc/92/77/93/342927793.db2.gz BADDFHACWSMNTE-UHFFFAOYSA-N -1 1 242.238 1.963 50 0 BDAAMM O=c1cc([O-])nc(Cc2ccccc2)[nH]1 ZINC000016857314 342916434 /nfs/dbraw/zinc/91/64/34/342916434.db2.gz GOLXNPRSAZFLNL-UHFFFAOYSA-N -1 1 202.213 1.066 50 0 BDAAMM O=C([O-])c1cccc(NC(=O)CN2CCCC2)c1 ZINC000022688412 343052774 /nfs/dbraw/zinc/05/27/74/343052774.db2.gz ZXDULTRXPQLUDO-UHFFFAOYSA-N -1 1 248.282 1.419 50 0 BDAAMM COC(=O)Cc1cc(=O)oc2cc([O-])ccc12 ZINC000000079405 344243358 /nfs/dbraw/zinc/24/33/58/344243358.db2.gz YRNMDWOVAZLMDY-UHFFFAOYSA-N -1 1 234.207 1.214 50 0 biogenic BDAAMM CCCCC[C@@H](C)CC(=O)Nc1nnn[n-]1 ZINC000072302901 344403631 /nfs/dbraw/zinc/40/36/31/344403631.db2.gz XOIBSXWRFXEOQH-MRVPVSSYSA-N -1 1 225.296 1.745 50 0 BDAAMM CCCCC[C@@H](C)CC(=O)Nc1nn[n-]n1 ZINC000072302901 344403632 /nfs/dbraw/zinc/40/36/32/344403632.db2.gz XOIBSXWRFXEOQH-MRVPVSSYSA-N -1 1 225.296 1.745 50 0 BDAAMM CC[C@@H](NC(=O)c1ccccc1)c1nn[n-]n1 ZINC000095161849 345682406 /nfs/dbraw/zinc/68/24/06/345682406.db2.gz BNWOKUDNXYXJPC-SECBINFHSA-N -1 1 231.259 1.081 50 0 BDAAMM O=C([O-])c1ccc([C@@H]2NCCS2)cc1 ZINC000096170748 188147985 /nfs/dbraw/zinc/14/79/85/188147985.db2.gz UTTIYBPPXHPJEA-SECBINFHSA-N -1 1 209.270 1.720 50 0 BDAAMM NC(=O)c1cc(-c2csc(N)n2)ccc1[O-] ZINC000003878852 181287199 /nfs/dbraw/zinc/28/71/99/181287199.db2.gz ICWYTLUIOHVZIR-UHFFFAOYSA-N -1 1 235.268 1.197 50 0 BDAAMM NC(=S)c1cc2ccc([O-])cc2oc1=O ZINC000000349032 181320717 /nfs/dbraw/zinc/32/07/17/181320717.db2.gz QRYYSXMCHMIEIJ-UHFFFAOYSA-N -1 1 221.237 1.133 50 0 biogenic BDAAMM Nc1cc(=O)[n-]c(=S)n1C1CCCC1 ZINC000012428330 181676299 /nfs/dbraw/zinc/67/62/99/181676299.db2.gz BNMFFKSMNKMBTL-UHFFFAOYSA-N -1 1 211.290 1.603 50 0 BDAAMM O=C(Cc1ccccn1)c1ccc([O-])cc1O ZINC000000407265 182046544 /nfs/dbraw/zinc/04/65/44/182046544.db2.gz VUQBDXYELPPNIE-UHFFFAOYSA-N -1 1 229.235 1.918 50 0 biogenic BDAAMM CCc1c(C)[nH]n(-c2ccc(C(=O)[O-])cc2)c1=O ZINC000040415125 373249841 /nfs/dbraw/zinc/24/98/41/373249841.db2.gz XFCKZWHAZBREHU-UHFFFAOYSA-N -1 1 246.266 1.735 50 0 BDAAMM [O-][C@]1(C(F)(F)F)ON=C2CCCC[C@@H]21 ZINC000004290208 183250553 /nfs/dbraw/zinc/25/05/53/183250553.db2.gz JQNKEFXTOKUFER-FSPLSTOPSA-N -1 1 209.167 1.814 50 0 BDAAMM [O-][C@@]1(C(F)(F)F)CC(c2ccccc2O)=NO1 ZINC000000061009 183301888 /nfs/dbraw/zinc/30/18/88/183301888.db2.gz ARIYIZUTUBXKHZ-VIFPVBQESA-N -1 1 247.172 1.768 50 0 BDAAMM Cc1nc(-n2nc(C3CC3)cc2N)[n-]c(=O)c1C ZINC000038486282 384084207 /nfs/dbraw/zinc/08/42/07/384084207.db2.gz TWEXCUAYJCHVTA-UHFFFAOYSA-N -1 1 245.286 1.444 50 0 BDAAMM O=Cc1c([O-])cccc1Br ZINC000040442708 384151613 /nfs/dbraw/zinc/15/16/13/384151613.db2.gz LQTXMBDCLHZDAM-UHFFFAOYSA-N -1 1 201.019 1.967 50 0 BDAAMM O=C(Nc1nnn[n-]1)[C@H]1CCCc2ccccc21 ZINC000071911470 384167045 /nfs/dbraw/zinc/16/70/45/384167045.db2.gz KBNPBALUGNGQEP-JTQLQIEISA-N -1 1 243.270 1.258 50 0 BDAAMM O=C(Nc1nn[n-]n1)[C@H]1CCCc2ccccc21 ZINC000071911470 384167048 /nfs/dbraw/zinc/16/70/48/384167048.db2.gz KBNPBALUGNGQEP-JTQLQIEISA-N -1 1 243.270 1.258 50 0 BDAAMM C[C@H]1OCC[C@@H]1NC(=O)c1ccc([O-])cc1F ZINC000097100826 384357837 /nfs/dbraw/zinc/35/78/37/384357837.db2.gz MNYGERJWWZGLGV-HQJQHLMTSA-N -1 1 239.246 1.439 50 0 BDAAMM O=C([O-])CSC1=N[C@@H]2CCCC[C@@H]2N1 ZINC000019735423 384534261 /nfs/dbraw/zinc/53/42/61/384534261.db2.gz PSGCOWVFMMHSBP-KNVOCYPGSA-N -1 1 214.290 1.075 50 0 BDAAMM O=C([O-])c1ccc2nc3c(nc2c1)C(=O)C3O ZINC000032219972 385137271 /nfs/dbraw/zinc/13/72/71/385137271.db2.gz LGPJVOZPQKPIIC-UHFFFAOYSA-N -1 1 230.179 1.583 50 0 BDAAMM O=C1[N-]C(=O)C(=C2C(=O)Nc3ccccc32)S1 ZINC000038169127 388401374 /nfs/dbraw/zinc/40/13/74/388401374.db2.gz SKRVRVSQHUZLBW-BQYQJAHWSA-N -1 1 246.247 1.333 50 0 BDAAMM CN1CCN(c2ccccc2C(=O)[O-])CC1 ZINC000000857677 132313864 /nfs/dbraw/zinc/31/38/64/132313864.db2.gz WKGFDTBUUBBWJZ-UHFFFAOYSA-N -1 1 220.272 1.137 50 0 BDAAMM CN1CCN(c2cccc(C(=O)[O-])c2)CC1 ZINC000004271693 132316283 /nfs/dbraw/zinc/31/62/83/132316283.db2.gz HALATUFUWLWCQV-UHFFFAOYSA-N -1 1 220.272 1.137 50 0 BDAAMM Cc1cccc(-n2c(O)cc(=O)[n-]c2=S)c1C ZINC000000170702 132312963 /nfs/dbraw/zinc/31/29/63/132312963.db2.gz OBPGXLVTIMDYRA-UHFFFAOYSA-N -1 1 248.307 1.441 50 0 BDAAMM Cc1cc(=O)n2nc(Nc3ccccc3)[n-]c2n1 ZINC000100757106 398016357 /nfs/dbraw/zinc/01/63/57/398016357.db2.gz WXHGAYVTIJSJGD-UHFFFAOYSA-N -1 1 241.254 1.470 50 0 BDAAMM CCOC(=O)c1ccc2[nH]c([O-])c(C)c(=O)c2c1 ZINC000004632301 170298013 /nfs/dbraw/zinc/29/80/13/170298013.db2.gz FEDDLCOMYQAPDG-UHFFFAOYSA-N -1 1 247.250 1.719 50 0 biogenic,in-vitro BDAAMM CCOC(=O)c1cnc(-c2ccccc2)[n-]c1=O ZINC000008619744 170301590 /nfs/dbraw/zinc/30/15/90/170301590.db2.gz JSIHCFJCICVJHJ-UHFFFAOYSA-N -1 1 244.250 1.614 50 0 BDAAMM CN(C)C(=O)c1cc(Br)ccc1[O-] ZINC000032719944 172387451 /nfs/dbraw/zinc/38/74/51/172387451.db2.gz NRJKISHYVYHGAK-UHFFFAOYSA-N -1 1 244.088 1.857 50 0 BDAAMM C[C@@H]1CN(CCC(=O)[O-])C[C@H](c2ccccc2)O1 ZINC000265289689 176285852 /nfs/dbraw/zinc/28/58/52/176285852.db2.gz ZDOQLPSDKYFVPM-DGCLKSJQSA-N -1 1 249.310 1.923 50 0 BDAAMM C[C@H]1OCC[C@H]1NC(=O)c1c([O-])cccc1F ZINC000130983263 177406107 /nfs/dbraw/zinc/40/61/07/177406107.db2.gz JEOFZBCBOWLDKE-VXNVDRBHSA-N -1 1 239.246 1.439 50 0 BDAAMM O=[P@]([O-])(O)CCCc1ccccc1 ZINC000034768564 323235756 /nfs/dbraw/zinc/23/57/56/323235756.db2.gz KAHDGZROTZTIJZ-UHFFFAOYSA-N -1 1 200.174 1.797 50 0 BDAAMM Cc1noc(C)c1[N-]S(=O)(=O)C(C)C ZINC000084025601 490363448 /nfs/dbraw/zinc/36/34/48/490363448.db2.gz WDGFXJZMGYMQDO-UHFFFAOYSA-N -1 1 218.278 1.442 50 0 BDAAMM CCC[C@H](NC(=O)[C@H]1[C@@H]2CCC[C@@H]21)c1nn[n-]n1 ZINC000242047843 521141789 /nfs/dbraw/zinc/14/17/89/521141789.db2.gz VQORVLYIYKGCQJ-QCLAVDOMSA-N -1 1 249.318 1.203 50 0 BDAAMM O=C([O-])CNCc1csc(-c2ccco2)n1 ZINC000035384769 711463904 /nfs/dbraw/zinc/46/39/04/711463904.db2.gz WHOZWLKMXNRNQK-UHFFFAOYSA-N -1 1 238.268 1.577 50 0 BDAAMM CSC[C@@H](C)C(=O)N[C@H](C)c1cc(=O)[nH][n-]1 ZINC000585131550 972166655 /nfs/dbraw/zinc/16/66/55/972166655.db2.gz YXTQOAUWRBZRAH-RNFRBKRXSA-N -1 1 243.332 1.292 50 0 BDAAMM Cc1cc(=O)[n-]c(SCC(=O)C2CC2)n1 ZINC000013372482 178202307 /nfs/dbraw/zinc/20/23/07/178202307.db2.gz QRKDJFLWQRMHRC-UHFFFAOYSA-N -1 1 224.285 1.562 50 0 BDAAMM O=C(O)c1c[n-]c2c(F)cccc2c1=O ZINC000004136850 342743113 /nfs/dbraw/zinc/74/31/13/342743113.db2.gz IZUDOGPKKWBGKI-UHFFFAOYSA-N -1 1 207.160 1.365 50 0 BDAAMM O=C([O-])c1c[nH]c2c(F)cccc2c1=O ZINC000004136850 342743114 /nfs/dbraw/zinc/74/31/14/342743114.db2.gz IZUDOGPKKWBGKI-UHFFFAOYSA-N -1 1 207.160 1.365 50 0 BDAAMM Cc1c(C)c2c([O-])cc(O)cc2oc1=O ZINC000005955841 342772105 /nfs/dbraw/zinc/77/21/05/342772105.db2.gz YWBBXTBWPUJUMI-UHFFFAOYSA-N -1 1 206.197 1.821 50 0 biogenic BDAAMM Cc1ccc(CS(=O)(=O)c2ncn[n-]2)cc1 ZINC000006064362 342773322 /nfs/dbraw/zinc/77/33/22/342773322.db2.gz YYQTWXHTIYSIRV-UHFFFAOYSA-N -1 1 237.284 1.087 50 0 BDAAMM Cc1ccc(CS(=O)(=O)c2nc[n-]n2)cc1 ZINC000006064362 342773323 /nfs/dbraw/zinc/77/33/23/342773323.db2.gz YYQTWXHTIYSIRV-UHFFFAOYSA-N -1 1 237.284 1.087 50 0 BDAAMM Nc1cc(=O)[n-]c(Nc2ccccc2)n1 ZINC000007495885 342791692 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/nfs/dbraw/zinc/36/77/09/384367709.db2.gz YRQAQDHVPQVIML-UHFFFAOYSA-N -1 1 215.212 1.602 50 0 BDAAMM CCONC(=O)c1ccc(OC)cc1[O-] ZINC000042003630 385726938 /nfs/dbraw/zinc/72/69/38/385726938.db2.gz GWGONLSMZCHZBB-UHFFFAOYSA-N -1 1 211.217 1.082 50 0 BDAAMM O=C([O-])CCCCCNc1ncnc2[nH]cnc21 ZINC000002010754 387954379 /nfs/dbraw/zinc/95/43/79/387954379.db2.gz OAMAZZRKJZQBMP-UHFFFAOYSA-N -1 1 249.274 1.410 50 0 biogenic BDAAMM CCc1ccccc1-n1c([O-])cc(=O)[nH]c1=O ZINC000004119826 132316076 /nfs/dbraw/zinc/31/60/76/132316076.db2.gz TYBRNGGSYFYIRM-UHFFFAOYSA-N -1 1 232.239 1.222 50 0 BDAAMM CCc1c([O-])nc(N2CCCCC2)[nH]c1=O ZINC000010035341 132319440 /nfs/dbraw/zinc/31/94/40/132319440.db2.gz CDCIZNJEWKXASI-UHFFFAOYSA-N -1 1 223.276 1.028 50 0 BDAAMM CCOC(=O)c1n[n-]c(-c2ccc(OC)cc2)n1 ZINC000085385641 170305504 /nfs/dbraw/zinc/30/55/04/170305504.db2.gz MKXAPKYEPDRRCT-UHFFFAOYSA-N -1 1 247.254 1.657 50 0 BDAAMM CCOC(=O)c1nc(-c2ccccn2)n[n-]1 ZINC000000105964 170305953 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/nfs/dbraw/zinc/20/58/46/175205846.db2.gz QROPNBKULZRDMD-UHFFFAOYSA-N -1 1 219.196 1.647 50 0 biogenic BDAAMM COc1ccccc1-c1cc(=O)n2nc[n-]c2n1 ZINC000100650232 175308035 /nfs/dbraw/zinc/30/80/35/175308035.db2.gz UUYZEJQSPHIACR-UHFFFAOYSA-N -1 1 242.238 1.093 50 0 BDAAMM CC1(C)CCC[N@H+]([C@H](CCC(=O)[O-])C(=O)[O-])C1 ZINC000952847862 974052040 /nfs/dbraw/zinc/05/20/40/974052040.db2.gz PFJIBIBGWLQXPX-SECBINFHSA-N -1 1 243.303 1.426 50 0 BDAAMM O=C1[N-]C(=O)C(=C2C(=O)Nc3ccccc32)S1 ZINC000001909793 342713431 /nfs/dbraw/zinc/71/34/31/342713431.db2.gz SKRVRVSQHUZLBW-FPLPWBNLSA-N -1 1 246.247 1.333 50 0 BDAAMM Cc1cc(C)cc(C[P@](=O)([O-])O)c1 ZINC000002178966 342716664 /nfs/dbraw/zinc/71/66/64/342716664.db2.gz HMGKACHCJFWEEX-UHFFFAOYSA-N -1 1 200.174 1.981 50 0 BDAAMM O=C([O-])c1cc(CN2CCCCC2)on1 ZINC000004237835 342745214 /nfs/dbraw/zinc/74/52/14/342745214.db2.gz NARCGKIHGJYFGP-UHFFFAOYSA-N -1 1 210.233 1.359 50 0 BDAAMM CCc1ccsc1C(=O)Nc1nnn[n-]1 ZINC000072288577 343146594 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SRSSFJRAKHITND-ZETCQYMHSA-N -1 1 240.328 1.958 50 0 BDAAMM O=C1CSC(C=C([O-])c2ccccc2)=N1 ZINC000101408117 387469492 /nfs/dbraw/zinc/46/94/92/387469492.db2.gz AQOWNZQKQKKMPZ-UHFFFAOYSA-N -1 1 219.265 1.931 50 0 BDAAMM O=c1cc(O)nc(SCc2ccccc2)[n-]1 ZINC000012341240 322819341 /nfs/dbraw/zinc/81/93/41/322819341.db2.gz WKGDMRROXRKTCE-UHFFFAOYSA-N -1 1 234.280 1.322 50 0 BDAAMM Cc1ccc(-n2c([O-])cc(=O)[nH]c2=O)c(C)c1 ZINC000008764095 132319276 /nfs/dbraw/zinc/31/92/76/132319276.db2.gz ACDUXFLNNGLJKA-UHFFFAOYSA-N -1 1 232.239 1.276 50 0 BDAAMM CC1=C(c2nn[n-]n2)C(=O)OC12CCCCC2 ZINC000033821637 168090026 /nfs/dbraw/zinc/09/00/26/168090026.db2.gz RYCQNGSPGNVJEO-UHFFFAOYSA-N -1 1 234.259 1.233 50 0 BDAAMM COc1ccc(Cc2c([O-])nc[nH]c2=O)cc1 ZINC000008829114 175118016 /nfs/dbraw/zinc/11/80/16/175118016.db2.gz BZOYUGBBHFLYKE-UHFFFAOYSA-N -1 1 232.239 1.075 50 0 BDAAMM C[C@@H]1CN(Cc2ccc(C(=O)[O-])cc2)C[C@@H](C)O1 ZINC000011993496 176302956 /nfs/dbraw/zinc/30/29/56/176302956.db2.gz 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225.219 1.105 50 0 BDAAMM Cc1cc(=O)[n-]c(Nc2ccc(O)cc2C)n1 ZINC000005625889 346286076 /nfs/dbraw/zinc/28/60/76/346286076.db2.gz PIISNYKALUBYDS-UHFFFAOYSA-N -1 1 231.255 1.836 50 0 BDAAMM CC(=O)SCc1n[n-]c(=S)n1C(C)=O ZINC000004744430 191121146 /nfs/dbraw/zinc/12/11/46/191121146.db2.gz PPUUDWLQPIIYOT-UHFFFAOYSA-N -1 1 231.302 1.380 50 0 BDAAMM CCSCc1ccnc([N-]S(C)(=O)=O)c1 ZINC000130227463 325026324 /nfs/dbraw/zinc/02/63/24/325026324.db2.gz CIRRKLNSCWLBJK-UHFFFAOYSA-N -1 1 246.357 1.706 50 0 BDAAMM Cc1ccc([O-])c(C(=O)c2cnn(C)c2)c1 ZINC000048601330 358644631 /nfs/dbraw/zinc/64/46/31/358644631.db2.gz WFOUZWYBHOTIRN-UHFFFAOYSA-N -1 1 216.240 1.665 50 0 BDAAMM O=C(NCC1CC1)c1nc2ccccc2c(=O)[n-]1 ZINC000020536453 182141663 /nfs/dbraw/zinc/14/16/63/182141663.db2.gz LRLOQEHPOZBBDA-UHFFFAOYSA-N -1 1 243.266 1.063 50 0 BDAAMM O=C(NCc1ccncn1)c1ccc(F)c([O-])c1 ZINC000215310120 182265461 /nfs/dbraw/zinc/26/54/61/182265461.db2.gz PSPYOHXEKCZCDC-UHFFFAOYSA-N -1 1 247.229 1.251 50 0 BDAAMM OCc1n[n-]c(=S)n1-c1ccccc1 ZINC000085346226 183171632 /nfs/dbraw/zinc/17/16/32/183171632.db2.gz YUZVWNIORUFOKG-UHFFFAOYSA-N -1 1 207.258 1.048 50 0 BDAAMM O=c1[n-]c(=S)[nH]nc1Cc1ccc(F)cc1 ZINC000082721054 183252813 /nfs/dbraw/zinc/25/28/13/183252813.db2.gz MFZHVBZTPRMFOK-UHFFFAOYSA-N -1 1 237.259 1.970 50 0 BDAAMM O=C1[N-]C(=S)NC1=Cc1ccsc1 ZINC000000208624 383844544 /nfs/dbraw/zinc/84/45/44/383844544.db2.gz BOKKBYFFNHWOJO-ZZXKWVIFSA-N -1 1 210.283 1.093 50 0 BDAAMM COC(=O)c1cc2ccc([O-])cc2oc1=O ZINC000000487431 383872582 /nfs/dbraw/zinc/87/25/82/383872582.db2.gz UDRWUSXZHQTTEN-UHFFFAOYSA-N -1 1 220.180 1.285 50 0 biogenic BDAAMM CC(C)Oc1ccccc1[N-]S(C)(=O)=O ZINC000070263142 383901121 /nfs/dbraw/zinc/90/11/21/383901121.db2.gz DJZTWORKNOBBAA-UHFFFAOYSA-N -1 1 229.301 1.845 50 0 BDAAMM O=C1[N-]C(=S)NC1=Cc1cccc(F)c1 ZINC000002912510 383992668 /nfs/dbraw/zinc/99/26/68/383992668.db2.gz YMYVIWBTAQANRD-YVMONPNESA-N -1 1 222.244 1.171 50 0 BDAAMM Cc1ccn(Cc2n[n-]c(=S)n2C2CC2)n1 ZINC000002788292 384184821 /nfs/dbraw/zinc/18/48/21/384184821.db2.gz USFJJXUFFDDGGQ-UHFFFAOYSA-N -1 1 235.316 1.829 50 0 BDAAMM O=C1[N-]C(=S)NC1=Cc1ccc(F)cc1 ZINC000012403089 384316673 /nfs/dbraw/zinc/31/66/73/384316673.db2.gz ISEWJUFUPBFYNZ-YVMONPNESA-N -1 1 222.244 1.171 50 0 BDAAMM Cc1cccc2nc(CCC(=O)[O-])[nH]c21 ZINC000019737055 384535707 /nfs/dbraw/zinc/53/57/07/384535707.db2.gz HPIQKIKYAJGDAX-UHFFFAOYSA-N -1 1 204.229 1.889 50 0 BDAAMM CCCCc1c(C)nc2[n-]cnn2c1=O ZINC000100096807 384616549 /nfs/dbraw/zinc/61/65/49/384616549.db2.gz FPELJAWVDAAZKA-UHFFFAOYSA-N -1 1 206.249 1.069 50 0 BDAAMM O=C([O-])c1cc(=O)n(-c2ccc(Cl)cc2)[nH]1 ZINC000100010326 386811417 /nfs/dbraw/zinc/81/14/17/386811417.db2.gz KTMYXXQWWSANLJ-UHFFFAOYSA-N -1 1 238.630 1.930 50 0 BDAAMM CC(C)(C(=O)Nc1nnn[n-]1)c1ccc(F)cc1 ZINC000075142332 387020349 /nfs/dbraw/zinc/02/03/49/387020349.db2.gz YGCBKKZDWGNHBK-UHFFFAOYSA-N -1 1 249.249 1.255 50 0 BDAAMM CC(C)(C(=O)Nc1nn[n-]n1)c1ccc(F)cc1 ZINC000075142332 387020353 /nfs/dbraw/zinc/02/03/53/387020353.db2.gz YGCBKKZDWGNHBK-UHFFFAOYSA-N -1 1 249.249 1.255 50 0 BDAAMM O=c1cc([O-])nc2c3ccccc3ccn12 ZINC000103663573 387498108 /nfs/dbraw/zinc/49/81/08/387498108.db2.gz CXVRMPOHUTZDKO-UHFFFAOYSA-N -1 1 212.208 1.176 50 0 BDAAMM CSc1nc2c(C)n(C)nc2c(=O)[n-]1 ZINC000057355749 388357882 /nfs/dbraw/zinc/35/78/82/388357882.db2.gz ATQZOUQSBJWMTA-UHFFFAOYSA-N -1 1 210.262 1.099 50 0 BDAAMM CCOP(=O)(CC[P@H](=O)[O-])OCC ZINC000002261573 388573049 /nfs/dbraw/zinc/57/30/49/388573049.db2.gz PYHVWWICWTVPRR-UHFFFAOYSA-N -1 1 230.137 1.720 50 0 BDAAMM C[C@H](CCO)CNC(=O)c1c([O-])cccc1F ZINC000225402606 388681057 /nfs/dbraw/zinc/68/10/57/388681057.db2.gz IYKBSEZIDNNJQX-MRVPVSSYSA-N -1 1 241.262 1.280 50 0 BDAAMM Cc1cc(C)c(/C=C2\NC(=S)[N-]C2=O)c(C)c1 ZINC000012341327 388716667 /nfs/dbraw/zinc/71/66/67/388716667.db2.gz ONWABNJYXGXMOX-WDZFZDKYSA-N -1 1 246.335 1.957 50 0 BDAAMM CCOc1ccccc1-n1c([O-])cc(=O)[nH]c1=O ZINC000002455758 132314770 /nfs/dbraw/zinc/31/47/70/132314770.db2.gz YMFBSELPKUMNJN-UHFFFAOYSA-N -1 1 248.238 1.058 50 0 BDAAMM CN1CCC(=C([O-])c2ccccc2)C1=O ZINC000006658265 173110728 /nfs/dbraw/zinc/11/07/28/173110728.db2.gz NDJLOYXZPKXSAR-JTQLQIEISA-N -1 1 203.241 1.348 50 0 BDAAMM COc1cc2ccc(=O)oc2c(OC)c1[O-] ZINC000001573299 175027045 /nfs/dbraw/zinc/02/70/45/175027045.db2.gz HOEVRHHMDJKUMZ-UHFFFAOYSA-N -1 1 222.196 1.516 50 0 biogenic,in-vitro BDAAMM COc1cc2[nH]cc(C(=O)[O-])c(=O)c2cc1OC ZINC000032500187 175028407 /nfs/dbraw/zinc/02/84/07/175028407.db2.gz OHEYCDPOWKNXLX-UHFFFAOYSA-N -1 1 249.222 1.656 50 0 biogenic BDAAMM COc1ccc(Nc2nccc(=O)[n-]2)c(OC)c1 ZINC000001281277 175156651 /nfs/dbraw/zinc/15/66/51/175156651.db2.gz GTQPIAFMNTVBNC-UHFFFAOYSA-N -1 1 247.254 1.531 50 0 BDAAMM Cc1[nH]nc([N-]S(C)(=O)=O)c1CC(C)C ZINC000097103845 490317593 /nfs/dbraw/zinc/31/75/93/490317593.db2.gz YJKCGNBDGOOTGM-UHFFFAOYSA-N -1 1 231.321 1.288 50 0 BDAAMM CCn1nccc1C=Cc1ncc(OC)c(=O)[n-]1 ZINC000821012085 587088696 /nfs/dbraw/zinc/08/86/96/587088696.db2.gz CHHWWEIRVMXIFK-PLNGDYQASA-N -1 1 246.270 1.578 50 0 BDAAMM C[C@@H]1C[C@@H]1c1ccc(/C=C2/NC(=S)[N-]C2=O)o1 ZINC000105026095 592662944 /nfs/dbraw/zinc/66/29/44/592662944.db2.gz JVNZIWJHDVMTDO-YPPBTNBRSA-N -1 1 248.307 1.748 50 0 BDAAMM Cc1cc(=O)[n-]c(NN=Cc2ccccc2F)n1 ZINC000011691707 592740250 /nfs/dbraw/zinc/74/02/50/592740250.db2.gz KTWHSCZCEKSURX-UHFFFAOYSA-N -1 1 246.245 1.663 50 0 BDAAMM CCC1(CC)C(=O)[N-]C(=S)NC1=S ZINC000004955365 635169799 /nfs/dbraw/zinc/16/97/99/635169799.db2.gz FTRPHMVLPJCLLJ-UHFFFAOYSA-N -1 1 216.331 1.125 50 0 BDAAMM CC1(C)CCC[N@H+]([C@@H](CCC(=O)[O-])C(=O)[O-])C1 ZINC000952847863 974049613 /nfs/dbraw/zinc/04/96/13/974049613.db2.gz PFJIBIBGWLQXPX-VIFPVBQESA-N -1 1 243.303 1.426 50 0 BDAAMM Cn1c2ccccc2n2c(=S)[n-]nc12 ZINC000000105761 342674744 /nfs/dbraw/zinc/67/47/44/342674744.db2.gz KKRXWMLLDAIWCO-UHFFFAOYSA-N -1 1 204.258 1.884 50 0 BDAAMM CN1C(=O)[N-]C(=O)[C@](C)(C2=CCCCC2)C1=O ZINC000003830910 342737844 /nfs/dbraw/zinc/73/78/44/342737844.db2.gz UYXAWHWODHRRMR-LBPRGKRZSA-N -1 1 236.271 1.201 50 0 world BDAAMM Cc1ccc([O-])c(C(=O)c2cnn(C(N)=O)c2)c1 ZINC000014248970 342878656 /nfs/dbraw/zinc/87/86/56/342878656.db2.gz FROWKCPFUDLUDL-UHFFFAOYSA-N -1 1 245.238 1.055 50 0 BDAAMM O=c1[nH]c2n[n-]c(=S)n2c2c1CCCC2 ZINC000017128963 342921122 /nfs/dbraw/zinc/92/11/22/342921122.db2.gz MSNCCSRVUGAEPX-UHFFFAOYSA-N -1 1 222.273 1.371 50 0 BDAAMM O=C(c1cc(Cl)ccc1[O-])N1CCOCC1 ZINC000019837002 342959052 /nfs/dbraw/zinc/95/90/52/342959052.db2.gz NGQGPXMGVUOHTG-UHFFFAOYSA-N -1 1 241.674 1.518 50 0 BDAAMM Cc1cc(=O)[n-]c(-n2nc(C(C)(C)C)cc2N)n1 ZINC000022699169 343052837 /nfs/dbraw/zinc/05/28/37/343052837.db2.gz ITIBRFCQENNQPR-UHFFFAOYSA-N -1 1 247.302 1.144 50 0 BDAAMM O=C1[N-]C(=O)[C@H](Cc2ccc(O)cc2)S1 ZINC000026575565 343107178 /nfs/dbraw/zinc/10/71/78/343107178.db2.gz NKOHRVBBQISBSB-QMMMGPOBSA-N -1 1 223.253 1.286 50 0 in-vitro BDAAMM CC(C)c1ccccc1[P@@](=O)([O-])O ZINC000003086396 343214893 /nfs/dbraw/zinc/21/48/93/343214893.db2.gz OLNXBQUOWIYBEV-UHFFFAOYSA-N -1 1 200.174 1.613 50 0 BDAAMM CC(C)c1ccccc1[P@](=O)([O-])O ZINC000003086396 343214897 /nfs/dbraw/zinc/21/48/97/343214897.db2.gz OLNXBQUOWIYBEV-UHFFFAOYSA-N -1 1 200.174 1.613 50 0 BDAAMM O=C([N-]C(=O)[C@H]1CCCCC1=O)c1ccccc1 ZINC000001463395 346208555 /nfs/dbraw/zinc/20/85/55/346208555.db2.gz MEHLKZCCDKLFJV-NSHDSACASA-N -1 1 245.278 1.702 50 0 BDAAMM CCCC1(CCC)C(=O)[N-]C(=S)NC1=O ZINC000000477950 346426438 /nfs/dbraw/zinc/42/64/38/346426438.db2.gz AEMNVHRTQIEXRG-UHFFFAOYSA-N -1 1 228.317 1.104 50 0 BDAAMM Nc1ncc(Oc2ccccc2)c(=O)[n-]1 ZINC000008466923 346677412 /nfs/dbraw/zinc/67/74/12/346677412.db2.gz HSTJPDNRLDGHJI-UHFFFAOYSA-N -1 1 203.201 1.144 50 0 BDAAMM O=C1[N-]C(=O)C(=Cc2ccncc2)S1 ZINC000001269289 353120858 /nfs/dbraw/zinc/12/08/58/353120858.db2.gz SNBCHQYHZKXQQY-FNORWQNLSA-N -1 1 206.226 1.406 50 0 BDAAMM O=C(c1cc(F)ccc1[O-])N1CC(CF)C1 ZINC000335214911 355053599 /nfs/dbraw/zinc/05/35/99/355053599.db2.gz IHJMNAANKPKBCV-UHFFFAOYSA-N -1 1 227.210 1.573 50 0 BDAAMM CCSC(SCC)c1nn[n-]n1 ZINC000020405502 371278788 /nfs/dbraw/zinc/27/87/88/371278788.db2.gz HAXQWXBTQRYVII-UHFFFAOYSA-N -1 1 204.324 1.705 50 0 BDAAMM O=C(Nc1n[n-]c(C(F)(F)F)n1)c1ccco1 ZINC000006192179 182396635 /nfs/dbraw/zinc/39/66/35/182396635.db2.gz HKOOQYPNAZMXSQ-UHFFFAOYSA-N -1 1 246.148 1.669 50 0 BDAAMM O=C1[N-]C(=S)NC1=Cc1cccc(O)c1 ZINC000018119672 182795679 /nfs/dbraw/zinc/79/56/79/182795679.db2.gz TUUSMEPEGIXSAQ-YVMONPNESA-N -1 1 220.253 1.149 50 0 BDAAMM CCCNC(=O)c1cc2ccc([O-])cc2oc1=O ZINC000001914806 169251047 /nfs/dbraw/zinc/25/10/47/169251047.db2.gz AWNVMBJMWLGPEA-UHFFFAOYSA-N -1 1 247.250 1.638 50 0 BDAAMM CC(C)C[C@H](Nc1ncnc2[nH]cnc21)C(=O)[O-] ZINC000000517324 383874479 /nfs/dbraw/zinc/87/44/79/383874479.db2.gz CHFPMAUBZFXAIO-ZETCQYMHSA-N -1 1 249.274 1.264 50 0 biogenic BDAAMM O=c1oc2cc([O-])ccc2c2c1CCC2 ZINC000001801074 383936397 /nfs/dbraw/zinc/93/63/97/383936397.db2.gz HLHZQJPJPNQANY-UHFFFAOYSA-N -1 1 202.209 1.987 50 0 biogenic BDAAMM O=C([O-])Cc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000040162977 384128274 /nfs/dbraw/zinc/12/82/74/384128274.db2.gz BEGCNOZUQFIXOD-UHFFFAOYSA-N -1 1 237.646 1.752 50 0 BDAAMM O=C([O-])Cc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000040162977 384128278 /nfs/dbraw/zinc/12/82/78/384128278.db2.gz BEGCNOZUQFIXOD-UHFFFAOYSA-N -1 1 237.646 1.752 50 0 BDAAMM c1ccc2sc(Cc3nnn[n-]3)nc2c1 ZINC000006823850 384169138 /nfs/dbraw/zinc/16/91/38/384169138.db2.gz IFYAJXBCHOYODN-UHFFFAOYSA-N -1 1 217.257 1.400 50 0 BDAAMM c1ccc2sc(Cc3nn[n-]n3)nc2c1 ZINC000006823850 384169142 /nfs/dbraw/zinc/16/91/42/384169142.db2.gz IFYAJXBCHOYODN-UHFFFAOYSA-N -1 1 217.257 1.400 50 0 BDAAMM Cc1c(Cl)nc(CC(C)C)[n-]c1=O ZINC000071790422 384180074 /nfs/dbraw/zinc/18/00/74/384180074.db2.gz OHFJLPCWMHOLNM-UHFFFAOYSA-N -1 1 200.669 1.930 50 0 BDAAMM Cc1noc(C)c1C(=O)[N-]c1nncs1 ZINC000013329632 384355802 /nfs/dbraw/zinc/35/58/02/384355802.db2.gz ODACIVZCLDQKEE-UHFFFAOYSA-N -1 1 224.245 1.395 50 0 BDAAMM CC(=O)Oc1c([O-])c2ccccc2n1C(C)=O ZINC000100318833 384633321 /nfs/dbraw/zinc/63/33/21/384633321.db2.gz BZEUOXSSWJAGHL-GFCCVEGCSA-N -1 1 233.223 1.125 50 0 BDAAMM O=C([O-])Cc1csc(Nc2ccncc2)n1 ZINC000061957854 385148058 /nfs/dbraw/zinc/14/80/58/385148058.db2.gz ARCAIWITXSVINV-UHFFFAOYSA-N -1 1 235.268 1.909 50 0 BDAAMM C[C@]1(O)Cc2[n-][nH]c(=O)c2[C@@H](c2ccccc2)C1 ZINC000035326973 387501350 /nfs/dbraw/zinc/50/13/50/387501350.db2.gz UXNHNQWNKCHOIN-QMTHXVAHSA-N -1 1 244.294 1.944 50 0 BDAAMM O=C([O-])[C@H]1CC[N@@H+](Cc2ccc(F)c(F)c2)C1 ZINC000084056664 388069797 /nfs/dbraw/zinc/06/97/97/388069797.db2.gz VVWGVDKQEDXDEX-VIFPVBQESA-N -1 1 241.237 1.871 50 0 BDAAMM O=C([O-])[C@@H](CCN1CCOCC1)c1ccccc1 ZINC000016698176 397959257 /nfs/dbraw/zinc/95/92/57/397959257.db2.gz YXZMZIVJODDPQY-ZDUSSCGKSA-N -1 1 249.310 1.577 50 0 BDAAMM Cc1[n-][nH]c(=O)c1Cc1cccc(C)c1 ZINC000100127813 168137059 /nfs/dbraw/zinc/13/70/59/168137059.db2.gz QTCCPVGNTDVCCQ-LLVKDONJSA-N -1 1 202.257 1.659 50 0 BDAAMM CCOC(=O)Cc1cc(=O)oc2cc([O-])ccc12 ZINC000001642472 170235062 /nfs/dbraw/zinc/23/50/62/170235062.db2.gz ROOCNULMRLQKSC-UHFFFAOYSA-N -1 1 248.234 1.604 50 0 BDAAMM CC[C@@](C)(CCO)NC(=O)c1ncccc1[O-] ZINC000152832224 171165261 /nfs/dbraw/zinc/16/52/61/171165261.db2.gz PLQMLSJFOGPNQV-LBPRGKRZSA-N -1 1 238.287 1.068 50 0 BDAAMM CCn1c(=S)[n-]nc1-c1cc(C)nn1C ZINC000006519998 172130748 /nfs/dbraw/zinc/13/07/48/172130748.db2.gz WUCCJSHJCCYRHA-UHFFFAOYSA-N -1 1 223.305 1.670 50 0 BDAAMM C[C@@H]1CO[C@H](c2ccccc2)CN1CCC(=O)[O-] ZINC000265291360 176347995 /nfs/dbraw/zinc/34/79/95/176347995.db2.gz ZQZXGWUMKGAXPI-YPMHNXCESA-N -1 1 249.310 1.923 50 0 BDAAMM Cc1cc2c([nH]c(=O)c3c(=O)[n-]c(C)nc23)s1 ZINC000016475385 642976718 /nfs/dbraw/zinc/97/67/18/642976718.db2.gz OVMPQGDFWLPUFH-UHFFFAOYSA-N -1 1 247.279 1.443 50 0 BDAAMM Cc1ccc(C=C2SC(=O)[N-]C2=O)o1 ZINC000005417588 178355705 /nfs/dbraw/zinc/35/57/05/178355705.db2.gz GZPRRPGHPPEHIO-DAXSKMNVSA-N -1 1 209.226 1.912 50 0 BDAAMM O=C([O-])[C@@H]1CS[C@H]([C@@H]2CC=CCC2)N1 ZINC000000138353 342676715 /nfs/dbraw/zinc/67/67/15/342676715.db2.gz KORGWTQUZHJROE-HRDYMLBCSA-N -1 1 213.302 1.458 50 0 BDAAMM Cc1ccc(C)n1[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000000335667 342683845 /nfs/dbraw/zinc/68/38/45/342683845.db2.gz GCJOIMVYIJUXHG-NSHDSACASA-N -1 1 233.271 1.696 50 0 BDAAMM CCOc1ccccc1[N-]S(C)(=O)=O ZINC000000029505 342669972 /nfs/dbraw/zinc/66/99/72/342669972.db2.gz HIKCSKLXYWTBOT-UHFFFAOYSA-N -1 1 215.274 1.457 50 0 BDAAMM Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000006858670 342784750 /nfs/dbraw/zinc/78/47/50/342784750.db2.gz ZLXWFOCBHASDIJ-UHFFFAOYSA-N -1 1 249.295 1.465 50 0 BDAAMM CCCCCc1c([O-])nc2n(c1=O)CCS2 ZINC000013591784 342868405 /nfs/dbraw/zinc/86/84/05/342868405.db2.gz KMJCGBWHVTUMQH-UHFFFAOYSA-N -1 1 240.328 1.787 50 0 BDAAMM Cc1cc(-c2n[n-]c(=S)n2N)c(C)o1 ZINC000034972179 343281890 /nfs/dbraw/zinc/28/18/90/343281890.db2.gz WXRZASCOMCCEDE-UHFFFAOYSA-N -1 1 210.262 1.531 50 0 BDAAMM O=c1[n-]c(Nc2ccccc2O)nc2c1CCC2 ZINC000011991348 345102827 /nfs/dbraw/zinc/10/28/27/345102827.db2.gz CYPKVWBKDQJBOX-UHFFFAOYSA-N -1 1 243.266 1.708 50 0 BDAAMM CCCC[C@@]1(CC)C(=O)NC(=O)[N-]C1=S ZINC000033882759 345785975 /nfs/dbraw/zinc/78/59/75/345785975.db2.gz VVROUEAPZBUNQW-JTQLQIEISA-N -1 1 228.317 1.740 50 0 BDAAMM CC(C)c1ccc(CN=Nc2nn[n-]n2)cc1 ZINC000005847826 351263126 /nfs/dbraw/zinc/26/31/26/351263126.db2.gz ZWNHKKXTBZGNLD-UHFFFAOYSA-N -1 1 230.275 1.769 50 0 BDAAMM CCCC[C@@H](CC)CC(=O)Nc1nnn[n-]1 ZINC000075140462 356876927 /nfs/dbraw/zinc/87/69/27/356876927.db2.gz DNCZNYJRBPGZRM-MRVPVSSYSA-N -1 1 225.296 1.745 50 0 BDAAMM CCCC[C@@H](CC)CC(=O)Nc1nn[n-]n1 ZINC000075140462 356876928 /nfs/dbraw/zinc/87/69/28/356876928.db2.gz DNCZNYJRBPGZRM-MRVPVSSYSA-N -1 1 225.296 1.745 50 0 BDAAMM O=C([N-]C[C@H]1CCCO1)C(Cl)(Cl)Cl ZINC000005494901 182238090 /nfs/dbraw/zinc/23/80/90/182238090.db2.gz BYQNTQKJMWQRBO-RXMQYKEDSA-N -1 1 246.521 1.652 50 0 BDAAMM O=c1[n-]c(-c2ncccn2)nc2ccc(F)cc21 ZINC000048623161 183307231 /nfs/dbraw/zinc/30/72/31/183307231.db2.gz KOLHBOGVEFKNTM-UHFFFAOYSA-N -1 1 242.213 1.932 50 0 BDAAMM COCc1cc(=O)oc2cc([O-])ccc12 ZINC000000057928 383821368 /nfs/dbraw/zinc/82/13/68/383821368.db2.gz PRVOZGKAZHXKMM-UHFFFAOYSA-N -1 1 206.197 1.645 50 0 biogenic BDAAMM O=C([O-])[C@@H]1Cc2nc[nH]c2[C@H](c2cccs2)N1 ZINC000005819054 384132193 /nfs/dbraw/zinc/13/21/93/384132193.db2.gz AOYPUEQTXLZQGC-XVKPBYJWSA-N -1 1 249.295 1.160 50 0 BDAAMM O=C([O-])CCc1nc2ccc(O)cc2[nH]1 ZINC000000447102 384990314 /nfs/dbraw/zinc/99/03/14/384990314.db2.gz VFFHEDKMDWOTBJ-UHFFFAOYSA-N -1 1 206.201 1.286 50 0 BDAAMM C[N-]S(=O)(=O)c1cc(F)c(F)cc1F ZINC000105616974 386599556 /nfs/dbraw/zinc/59/95/56/386599556.db2.gz OYEZCCZPOTZNMG-UHFFFAOYSA-N -1 1 225.191 1.012 50 0 BDAAMM CC1=NN(C(=O)c2ccccc2[O-])[C@@](C)(O)C1 ZINC000059381703 388395174 /nfs/dbraw/zinc/39/51/74/388395174.db2.gz KPWSKZRFMRAIDN-LBPRGKRZSA-N -1 1 234.255 1.323 50 0 BDAAMM C[C@H](C(=O)[O-])N1CCOc2ccc(F)cc2C1 ZINC000263580147 135361153 /nfs/dbraw/zinc/36/11/53/135361153.db2.gz VPEPUMJSWOZLJH-MRVPVSSYSA-N -1 1 239.246 1.493 50 0 BDAAMM CC(C)CNC(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000012296604 167001454 /nfs/dbraw/zinc/00/14/54/167001454.db2.gz KUQIBJZDPQHJGQ-UHFFFAOYSA-N -1 1 245.282 1.309 50 0 biogenic BDAAMM CC(C)NC(=O)c1cc2ccc([O-])cc2oc1=O ZINC000000147903 167086350 /nfs/dbraw/zinc/08/63/50/167086350.db2.gz DPIYMRXOOAIJKE-UHFFFAOYSA-N -1 1 247.250 1.637 50 0 BDAAMM CCOC(=O)c1nc(Br)c[n-]1 ZINC000040448715 170306622 /nfs/dbraw/zinc/30/66/22/170306622.db2.gz ZCIMIBOKGAGKRV-UHFFFAOYSA-N -1 1 219.038 1.349 50 0 BDAAMM CCn1c(Cn2ccc(C)n2)n[n-]c1=S ZINC000002521317 172145965 /nfs/dbraw/zinc/14/59/65/172145965.db2.gz AYJOFKMXNRVXNU-UHFFFAOYSA-N -1 1 223.305 1.514 50 0 BDAAMM COc1ccccc1-c1cc(=O)n2nc[n-]c2n1 ZINC000018223188 175309459 /nfs/dbraw/zinc/30/94/59/175309459.db2.gz LLOZOCBQPJPILO-UHFFFAOYSA-N -1 1 242.238 1.506 50 0 BDAAMM COc1ccc(C([O-])=CC2=NC(=O)CS2)cc1 ZINC000108805441 487842293 /nfs/dbraw/zinc/84/22/93/487842293.db2.gz VILMZSZRBKKBTE-UHFFFAOYSA-N -1 1 249.291 1.940 50 0 BDAAMM Cc1ccc(CN[C@H](C(=O)[O-])C(C)C)o1 ZINC000035390943 597088676 /nfs/dbraw/zinc/08/86/76/597088676.db2.gz SOLFKNMFPBFBFS-JTQLQIEISA-N -1 1 211.261 1.787 50 0 BDAAMM CSC[C@@H](C)C(=O)N[C@@H](C)c1cc(=O)[nH][n-]1 ZINC000585131551 972165895 /nfs/dbraw/zinc/16/58/95/972165895.db2.gz YXTQOAUWRBZRAH-RQJHMYQMSA-N -1 1 243.332 1.292 50 0 BDAAMM CSC[C@H](C)C(=O)N[C@H](C)c1cc(=O)[nH][n-]1 ZINC000585131549 972166791 /nfs/dbraw/zinc/16/67/91/972166791.db2.gz YXTQOAUWRBZRAH-NKWVEPMBSA-N -1 1 243.332 1.292 50 0 BDAAMM Cc1cc(C)n(-c2nc(C)cc(=O)[n-]2)n1 ZINC000008628137 178201902 /nfs/dbraw/zinc/20/19/02/178201902.db2.gz XIFVEJXUSTTZKD-UHFFFAOYSA-N -1 1 204.233 1.293 50 0 BDAAMM CCCc1c([O-])nc2ccccn2c1=O ZINC000000163497 342678786 /nfs/dbraw/zinc/67/87/86/342678786.db2.gz WBQSWXOYAJNINZ-UHFFFAOYSA-N -1 1 204.229 1.353 50 0 BDAAMM CC[C@@H](C)[C@H](Nc1ncnc2[nH]cnc21)C(=O)[O-] ZINC000001683947 342709113 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