smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C(F)(F)CN1CCC2(C1)OCCO2 ZINC000685955655 538901225 /nfs/dbraw/zinc/90/12/25/538901225.db2.gz NFFVJRVCUUXSGS-UHFFFAOYSA-N -1 0 237.202 0.155 10 0 BCAERM CC[S@](=O)CCNCC(F)(F)C(=O)[O-] ZINC000685956869 538901241 /nfs/dbraw/zinc/90/12/41/538901241.db2.gz HVUICVBDKUUSTA-AWEZNQCLSA-N -1 0 229.248 0.065 10 0 BCAERM Nc1nnc(SCC(F)(F)C(=O)[O-])s1 ZINC000685955769 538901745 /nfs/dbraw/zinc/90/17/45/538901745.db2.gz ADFBNEHKSRBVSX-UHFFFAOYSA-N -1 0 241.244 0.932 10 0 BCAERM O=C([O-])C(F)(F)CN[C@@H]1CCC[C@@H]1O ZINC000685956225 538902056 /nfs/dbraw/zinc/90/20/56/538902056.db2.gz OHWWZCJZSHILQT-RITPCOANSA-N -1 0 209.192 0.209 10 0 BCAERM C[C@H](O)CCCNCC(F)(F)C(=O)[O-] ZINC000685956404 538902742 /nfs/dbraw/zinc/90/27/42/538902742.db2.gz ANMOVDUHBMIDTO-LURJTMIESA-N -1 0 211.208 0.457 10 0 BCAERM C[C@@H](CCCO)NCC(F)(F)C(=O)[O-] ZINC000685956436 538903012 /nfs/dbraw/zinc/90/30/12/538903012.db2.gz BEINJYJPMLBDLZ-LURJTMIESA-N -1 0 211.208 0.457 10 0 BCAERM C[C@H](C[S@@](C)=O)NCC(F)(F)C(=O)[O-] ZINC000685956438 538903089 /nfs/dbraw/zinc/90/30/89/538903089.db2.gz BFELRBNUYSRYIF-FPHPLZIGSA-N -1 0 229.248 0.063 10 0 BCAERM C[C@H]1C[C@@H](O)CN1CC(F)(F)C(=O)[O-] ZINC000685956403 538903214 /nfs/dbraw/zinc/90/32/14/538903214.db2.gz UCMQRAHAUYXIEB-NTSWFWBYSA-N -1 0 209.192 0.161 10 0 BCAERM CN(CC(F)(F)C(=O)[O-])[C@@H]1CCOC1 ZINC000685957045 538903676 /nfs/dbraw/zinc/90/36/76/538903676.db2.gz KVFYRKLKYDTEOE-ZCFIWIBFSA-N -1 0 209.192 0.427 10 0 BCAERM O=C([O-])C(F)(F)CN1CCSC1=O ZINC000685957484 538904310 /nfs/dbraw/zinc/90/43/10/538904310.db2.gz SVKWTYDADWOXQK-UHFFFAOYSA-N -1 0 211.189 0.875 10 0 BCAERM O=C([O-])C(F)(F)CN1CC[C@H](CO)C1 ZINC000685957263 538904348 /nfs/dbraw/zinc/90/43/48/538904348.db2.gz PAGKMIWLLBJTOX-LURJTMIESA-N -1 0 209.192 0.021 10 0 BCAERM O=C([O-])C(F)(F)CN[C@H]1CCCOC1 ZINC000685957444 538904357 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-1 0 226.232 0.594 10 0 BCAERM C[C@H]1COCCN1C(=O)C1(C(=O)[O-])CC1 ZINC000050290953 177289024 /nfs/dbraw/zinc/28/90/24/177289024.db2.gz RYXRXQFWIOZMFH-ZETCQYMHSA-N -1 0 213.233 0.099 10 0 BCAERM C[C@H]1COCCN1C(=O)NC(C)(C)C(=O)[O-] ZINC000040912224 177290238 /nfs/dbraw/zinc/29/02/38/177290238.db2.gz YSXJHUBUJNMODV-ZETCQYMHSA-N -1 0 230.264 0.280 10 0 BCAERM C[C@H]1C[C@@H]1NC(=O)N(C)C(C)(C)C(=O)[O-] ZINC000061177552 177347389 /nfs/dbraw/zinc/34/73/89/177347389.db2.gz BJFLHZNJNHGFEX-BQBZGAKWSA-N -1 0 214.265 0.899 10 0 BCAERM C[C@@H]1CCN(C(=O)NCC(=O)[O-])[C@@H](C)C1 ZINC000051749450 177355211 /nfs/dbraw/zinc/35/52/11/177355211.db2.gz OCAUNRHAWZBZNH-SFYZADRCSA-N -1 0 214.265 0.901 10 0 BCAERM C[C@H]1C[C@H]1NC(=O)N(CC(=O)[O-])C1CC1 ZINC000052297364 177383139 /nfs/dbraw/zinc/38/31/39/177383139.db2.gz PBASURVKUIZNTG-POYBYMJQSA-N -1 0 212.249 0.653 10 0 BCAERM C[C@H]1OCC[C@@H]1Nc1cnc(C(=O)[O-])cn1 ZINC000134592202 177403399 /nfs/dbraw/zinc/40/33/99/177403399.db2.gz DKRKZBRVSIYTOV-RQJHMYQMSA-N -1 0 223.232 0.764 10 0 BCAERM C[C@H]1OCC[C@H]1NC(=O)C1(C(=O)[O-])CC1 ZINC000134268358 177405448 /nfs/dbraw/zinc/40/54/48/177405448.db2.gz PIIIUYMGFMBTBR-RNFRBKRXSA-N -1 0 213.233 0.145 10 0 BCAERM C[C@](CC(N)=O)(C(=O)[O-])c1ccccc1 ZINC000035721656 177441570 /nfs/dbraw/zinc/44/15/70/177441570.db2.gz IEKHQJFKWNYLSU-LLVKDONJSA-N -1 0 207.229 0.904 10 0 BCAERM CCCC[C@@H](NC(=O)c1ncn[nH]1)C(=O)[O-] ZINC000082504691 487649665 /nfs/dbraw/zinc/64/96/65/487649665.db2.gz YZYDUFIWTPYXQB-ZCFIWIBFSA-N -1 0 226.236 0.178 10 0 BCAERM COCCc1cc(=O)[nH]c(SC)n1 ZINC000033359346 487664955 /nfs/dbraw/zinc/66/49/55/487664955.db2.gz PNCNBMKRSUMJOV-UHFFFAOYSA-N -1 0 200.263 0.681 10 0 BCAERM O=C([O-])c1cnc(N2CCO[C@@H](CO)C2)s1 ZINC000088099060 487703509 /nfs/dbraw/zinc/70/35/09/487703509.db2.gz BQXZMMNHMRDFIA-ZCFIWIBFSA-N -1 0 244.272 0.039 10 0 BCAERM C[C@@H](C(=O)[O-])N(C)C(=O)N[C@@H]1CCO[C@H]1C ZINC000134580737 487711772 /nfs/dbraw/zinc/71/17/72/487711772.db2.gz AHORIQUHULDGHC-BIIVOSGPSA-N -1 0 230.264 0.278 10 0 BCAERM O=C([O-])COCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250624133 487736484 /nfs/dbraw/zinc/73/64/84/487736484.db2.gz AUENEOYKTCVKSM-AYMMMOKOSA-N -1 0 227.260 0.250 10 0 BCAERM C[C@H](CC(=O)[O-])CC(=O)N[C@@H]1CCO[C@@H]1C ZINC000226443095 487747146 /nfs/dbraw/zinc/74/71/46/487747146.db2.gz XDGTZXVWOBDFQG-DJLDLDEBSA-N -1 0 229.276 0.781 10 0 BCAERM C[C@@H]1CN(C(=O)[C@H]2[C@@H]3COC[C@@H]32)C[C@H]1C(=O)[O-] ZINC000385575359 487789977 /nfs/dbraw/zinc/78/99/77/487789977.db2.gz ROFNQZGMBQJJLR-VFCFLDTKSA-N -1 0 239.271 0.058 10 0 BCAERM CN(C)C(=O)N1CCC[C@H]1CCC(=O)[O-] ZINC000211587922 487811281 /nfs/dbraw/zinc/81/12/81/487811281.db2.gz DBOALUQGGLPDQK-QMMMGPOBSA-N -1 0 214.265 0.997 10 0 BCAERM C[C@@H]1OCC[C@@H]1NC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000252743056 487832917 /nfs/dbraw/zinc/83/29/17/487832917.db2.gz LENDTVYDSYJQIT-OSMVPFSASA-N -1 0 213.233 0.001 10 0 BCAERM CO[C@@H](C)CNC(=O)N(C)C[C@H](C)C(=O)[O-] ZINC000224428133 487840417 /nfs/dbraw/zinc/84/04/17/487840417.db2.gz AZYCKXDNIWLAIP-YUMQZZPRSA-N -1 0 232.280 0.383 10 0 BCAERM COCCC(C)(C)CNC(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC000234596359 487843079 /nfs/dbraw/zinc/84/30/79/487843079.db2.gz VIMATMLMHGANSD-IUCAKERBSA-N -1 0 243.303 0.886 10 0 BCAERM C[C@@H]1CN(C(=O)C(C)(F)F)C[C@H]1C(=O)[O-] ZINC000307061776 643402589 /nfs/dbraw/zinc/40/25/89/643402589.db2.gz LOEUENMHBJJDRJ-PHDIDXHHSA-N -1 0 221.203 0.821 10 0 BCAERM CN(C(=O)NC[C@@H](O)C(=O)[O-])C1CCCCC1 ZINC000090263625 487925390 /nfs/dbraw/zinc/92/53/90/487925390.db2.gz YMMVVVCBHZSVPN-SECBINFHSA-N -1 0 244.291 0.406 10 0 BCAERM C[C@H]1O[C@@H](C)[C@@H](C)[C@@H]1NC(=O)N(C)CC(=O)[O-] ZINC000529226173 324263140 /nfs/dbraw/zinc/26/31/40/324263140.db2.gz GWYWUBBBLDZRIM-JIOCBJNQSA-N -1 0 244.291 0.524 10 0 BCAERM C[C@H]1CCN(C(=O)[C@H]2CCCO2)C[C@H]1C(=O)[O-] ZINC000567502139 326205792 /nfs/dbraw/zinc/20/57/92/326205792.db2.gz YVQHQUIAQSGXKQ-IVZWLZJFSA-N -1 0 241.287 0.735 10 0 BCAERM C[C@@H](C(=O)[O-])C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000165403822 487975383 /nfs/dbraw/zinc/97/53/83/487975383.db2.gz XEXCWUZDQHOHDK-BWZBUEFSSA-N -1 0 215.249 0.343 10 0 BCAERM CCN(C[C@@H](C)C(=O)[O-])C(=O)N(C)C ZINC000061223664 487980135 /nfs/dbraw/zinc/98/01/35/487980135.db2.gz TXPXWHGFLRVYRO-SSDOTTSWSA-N -1 0 202.254 0.711 10 0 BCAERM Nc1ccc(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])cn1 ZINC000309538273 487983398 /nfs/dbraw/zinc/98/33/98/487983398.db2.gz FVPMJUOYTJQALV-RNFRBKRXSA-N -1 0 221.216 0.323 10 0 BCAERM C[C@H]1OCC[C@H]1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C ZINC000235596187 487987066 /nfs/dbraw/zinc/98/70/66/487987066.db2.gz BMVPBISXEXMDJC-BGZDPUMWSA-N -1 0 241.287 0.637 10 0 BCAERM C[C@@H](O)CCNc1nc(C(=O)[O-])co1 ZINC000165904409 488048126 /nfs/dbraw/zinc/04/81/26/488048126.db2.gz JWZGQFJDVIFFCD-RXMQYKEDSA-N -1 0 200.194 0.556 10 0 BCAERM CS(=O)(=O)N1CCC[C@H]1CCC(=O)[O-] ZINC000084494700 488054280 /nfs/dbraw/zinc/05/42/80/488054280.db2.gz OOVBAVQWBPUCCF-ZETCQYMHSA-N -1 0 221.278 0.275 10 0 BCAERM Cc1cnc([C@H](C)NC(=O)[C@@H](C)C(=O)[O-])o1 ZINC000231757669 487474216 /nfs/dbraw/zinc/47/42/16/487474216.db2.gz XZFGMRMCZBBTHC-RQJHMYQMSA-N -1 0 226.232 0.881 10 0 BCAERM C[C@H](CNC(=O)Nc1cncnc1)C(=O)[O-] ZINC000232091725 487511198 /nfs/dbraw/zinc/51/11/98/487511198.db2.gz KHWVDZRQRPBELD-ZCFIWIBFSA-N -1 0 224.220 0.319 10 0 BCAERM O=C([O-])CCCCC(=O)N[C@H]1CCCNC1=O ZINC000050397449 487511379 /nfs/dbraw/zinc/51/13/79/487511379.db2.gz SZPBCOSFBZOBEA-QMMMGPOBSA-N -1 0 242.275 0.026 10 0 BCAERM Cc1nnc(NC(=O)N2CC(C(=O)[O-])C2)s1 ZINC000129921279 490177288 /nfs/dbraw/zinc/17/72/88/490177288.db2.gz AHMDJKWNDOCFTH-UHFFFAOYSA-N -1 0 242.260 0.395 10 0 BCAERM NC(=O)c1ccc(-n2nccn2)c(C(=O)[O-])c1 ZINC000584645374 490182685 /nfs/dbraw/zinc/18/26/85/490182685.db2.gz MNBTUPMUDNFXBH-UHFFFAOYSA-N -1 0 232.199 0.064 10 0 BCAERM C[C@H](CNC(=O)N1CC[C@@H](CCO)C1)C(=O)[O-] ZINC000123981782 490271114 /nfs/dbraw/zinc/27/11/14/490271114.db2.gz VMRIUFGGTGMNIO-BDAKNGLRSA-N -1 0 244.291 0.121 10 0 BCAERM CCC[C@@H](NC(=O)[C@@H](N)C(F)(F)F)C(=O)[O-] ZINC000650781524 490539229 /nfs/dbraw/zinc/53/92/29/490539229.db2.gz CHMSHRIYUFCKOB-RFZPGFLSSA-N -1 0 242.197 0.246 10 0 BCAERM CCC[C@H](C(=O)[O-])N1C(=O)c2cccnc2C1=O ZINC000037974365 517605913 /nfs/dbraw/zinc/60/59/13/517605913.db2.gz RRSBMGVOYBWQAY-MRVPVSSYSA-N -1 0 248.238 0.931 10 0 BCAERM CCN1C(=O)C[C@@H](C(=O)[O-])[C@H]1c1nccn1C ZINC000334163760 521522125 /nfs/dbraw/zinc/52/21/25/521522125.db2.gz CXTHRFCRYAAKIC-APPZFPTMSA-N -1 0 237.259 0.414 10 0 BCAERM CCN1C(=O)C[C@H](C(=O)[O-])[C@@H]1c1nccn1C ZINC000334163762 521522314 /nfs/dbraw/zinc/52/23/14/521522314.db2.gz CXTHRFCRYAAKIC-IONNQARKSA-N -1 0 237.259 0.414 10 0 BCAERM CCc1noc(-c2cccn(CC(=O)[O-])c2=O)n1 ZINC000229003795 522823852 /nfs/dbraw/zinc/82/38/52/522823852.db2.gz DDVDOATVKUBNCI-UHFFFAOYSA-N -1 0 249.226 0.545 10 0 BCAERM CN(C)C(=O)CSc1c(C(=O)[O-])cnn1C ZINC000072226709 523997119 /nfs/dbraw/zinc/99/71/19/523997119.db2.gz QVIXLSHGGQQHHC-UHFFFAOYSA-N -1 0 243.288 0.299 10 0 BCAERM O=C([O-])[C@@H]1Oc2ccc(F)cc2C[C@H]1CO ZINC000057348941 526293495 /nfs/dbraw/zinc/29/34/95/526293495.db2.gz FMDGCWZUNDWEJV-OIBJUYFYSA-N -1 0 226.203 0.822 10 0 BCAERM O=C([O-])c1nn(Cn2ccnc2)cc1Cl ZINC000062701504 526411414 /nfs/dbraw/zinc/41/14/14/526411414.db2.gz NHCRPKUWHBCFBY-UHFFFAOYSA-N -1 0 226.623 0.937 10 0 BCAERM COCCCN(C)C(=O)[C@H]1CC[C@@H]1C(=O)[O-] ZINC000261594791 536495323 /nfs/dbraw/zinc/49/53/23/536495323.db2.gz XRVGHWZMLAQFHQ-IUCAKERBSA-N -1 0 229.276 0.592 10 0 BCAERM Nc1cc(F)cc2c1O[C@@H](C(=O)[O-])CC2=O ZINC000011804100 527455256 /nfs/dbraw/zinc/45/52/56/527455256.db2.gz ZFMHYRQNTVQLFN-MRVPVSSYSA-N -1 0 225.175 0.826 10 0 BCAERM O=C([O-])Cn1cnc2c1ncnc2Cl ZINC000079552641 527643084 /nfs/dbraw/zinc/64/30/84/527643084.db2.gz CNINCNIHGAUYEM-UHFFFAOYSA-N -1 0 212.596 0.564 10 0 BCAERM CC[C@]1(C)C[C@@H]1C(=O)NC[C@](C)(O)C(=O)[O-] ZINC000261568074 535932006 /nfs/dbraw/zinc/93/20/06/535932006.db2.gz FGTIIBSOQYTOIJ-ONOSFVFSSA-N -1 0 229.276 0.374 10 0 BCAERM CN(CCC(=O)[O-])C(=O)N[C@H]1COCC1(C)C ZINC000263222393 536310740 /nfs/dbraw/zinc/31/07/40/536310740.db2.gz ZDNGQHWGACEVKK-QMMMGPOBSA-N -1 0 244.291 0.528 10 0 BCAERM CC(C)(C)NS(=O)(=O)C1(C(=O)[O-])CC1 ZINC000166605424 537905340 /nfs/dbraw/zinc/90/53/40/537905340.db2.gz RONKKZAYZJXVCZ-UHFFFAOYSA-N -1 0 221.278 0.322 10 0 BCAERM Cn1nccc1-c1cc(=O)n(-c2ccncn2)[n-]1 ZINC000725256999 538061836 /nfs/dbraw/zinc/06/18/36/538061836.db2.gz FJPHMDKFDJHYCY-UHFFFAOYSA-N -1 0 242.242 0.351 10 0 BCAERM CCn1nnc(C(=O)[O-])c1-c1ccnn1C ZINC000725257508 538063975 /nfs/dbraw/zinc/06/39/75/538063975.db2.gz RSCBXNRBCVCPLC-UHFFFAOYSA-N -1 0 221.220 0.397 10 0 BCAERM Cn1nccc1-c1cc(=O)n(-c2cccnc2)[n-]1 ZINC000725257880 538069493 /nfs/dbraw/zinc/06/94/93/538069493.db2.gz YXAASDBPAQRXJC-UHFFFAOYSA-N -1 0 241.254 0.956 10 0 BCAERM CC(C)(C(=O)[O-])[C@@H]1CCCS1(=O)=O ZINC000215331068 566299116 /nfs/dbraw/zinc/29/91/16/566299116.db2.gz MCBVNXLPUPQCNE-LURJTMIESA-N -1 0 206.263 0.674 10 0 BCAERM O=C([O-])[C@H]1C[C@@H]1C(=O)NCCOCC(F)F ZINC000236446967 566436138 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CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC ZINC000034173950 571749535 /nfs/dbraw/zinc/74/95/35/571749535.db2.gz BCVIOZZGJNOEQS-RGOKHQFPSA-N -1 0 244.335 0.975 10 0 endogenous,in-man BCAERM O=Cc1cnc(-c2ncccn2)nc1C(=O)[O-] ZINC000757121407 582497190 /nfs/dbraw/zinc/49/71/90/582497190.db2.gz NLJYKVYNVTYBIL-UHFFFAOYSA-N -1 0 230.183 0.444 10 0 BCAERM C[C@@H](O)Cc1ncc(Br)c(=O)[n-]1 ZINC000757122830 582497798 /nfs/dbraw/zinc/49/77/98/582497798.db2.gz XKRCVOIQHWKAJR-SCSAIBSYSA-N -1 0 233.065 0.868 10 0 BCAERM Nc1nc2c(C(=O)[O-])ccc(Cl)n2n1 ZINC000757132960 582508439 /nfs/dbraw/zinc/50/84/39/582508439.db2.gz RMXJAYHLIAWYNC-UHFFFAOYSA-N -1 0 212.596 0.663 10 0 BCAERM Cc1nc2ccccn2c1C[C@H](O)C(=O)[O-] ZINC000757178679 582552983 /nfs/dbraw/zinc/55/29/83/582552983.db2.gz CZUKKKCRTTYCTC-VIFPVBQESA-N -1 0 220.228 0.631 10 0 BCAERM O=C([O-])c1nn(CC(F)(F)F)cc1O ZINC000074153773 582653244 /nfs/dbraw/zinc/65/32/44/582653244.db2.gz YFYFNJJKMFTZHC-UHFFFAOYSA-N -1 0 210.111 0.849 10 0 BCAERM 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350854657 /nfs/dbraw/zinc/85/46/57/350854657.db2.gz QPMSXZJKNAVQJC-YFKPBYRVSA-N -1 0 200.267 0.702 10 0 BCAERM C[C@@H]1CSC[C@@H]1N1CCOC[C@@H]1C(=O)[O-] ZINC000306734325 350904930 /nfs/dbraw/zinc/90/49/30/350904930.db2.gz USOBQYJSUQARRW-HLTSFMKQSA-N -1 0 231.317 0.523 10 0 BCAERM Cn1nncc1-c1ccnc(C(=O)[O-])c1 ZINC000306715429 350876754 /nfs/dbraw/zinc/87/67/54/350876754.db2.gz YWMPZXSVIOCZIP-UHFFFAOYSA-N -1 0 204.189 0.575 10 0 BCAERM O=C([O-])[C@]1([C@H]2CCC[C@@H]2O)CCOC1 ZINC000222312290 350886635 /nfs/dbraw/zinc/88/66/35/350886635.db2.gz ZETWWQKPDMMDNG-OYNCUSHFSA-N -1 0 200.234 0.639 10 0 BCAERM C[C@@H]1CN([S@](C)=O)CC[C@@H]1C(=O)[O-] ZINC000306753752 350966211 /nfs/dbraw/zinc/96/62/11/350966211.db2.gz MJRZIAHIFZPPDG-HHSDFAELSA-N -1 0 205.279 0.323 10 0 BCAERM O=C([O-])CC(=O)N1C[C@@H]2CC=CC[C@@H]2C1 ZINC000306762845 350993045 /nfs/dbraw/zinc/99/30/45/350993045.db2.gz HVBKGUIGDLOWFK-DTORHVGOSA-N -1 0 209.245 0.886 10 0 BCAERM Cn1cc([C@@H]2CC[C@@](C)(C(=O)[O-])O2)nn1 ZINC000306806757 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0.907 10 0 BCAERM C[C@H](O)[C@H](NC(=O)Oc1ccccc1)C(=O)[O-] ZINC000019815823 177013747 /nfs/dbraw/zinc/01/37/47/177013747.db2.gz PLSGVQCROYMWJK-CBAPKCEASA-N -1 0 239.227 0.609 10 0 BCAERM C[C@H]1CCCC[C@@]1(NS(C)(=O)=O)C(=O)[O-] ZINC000041038233 177085308 /nfs/dbraw/zinc/08/53/08/177085308.db2.gz XEQJXDLPHJIRLM-CBAPKCEASA-N -1 0 235.305 0.569 10 0 BCAERM C[C@H]1CCCC[C@]1(NS(C)(=O)=O)C(=O)[O-] ZINC000041038231 177090623 /nfs/dbraw/zinc/09/06/23/177090623.db2.gz XEQJXDLPHJIRLM-IONNQARKSA-N -1 0 235.305 0.569 10 0 BCAERM C[C@H]1CCCC[C@]1(NC(N)=O)C(=O)[O-] ZINC000041038069 177090745 /nfs/dbraw/zinc/09/07/45/177090745.db2.gz FVYVTJWOKVBCGY-IMTBSYHQSA-N -1 0 200.238 0.688 10 0 BCAERM C[C@H]1CCC[C@](NC(N)=O)(C(=O)[O-])C1 ZINC000041034713 177143335 /nfs/dbraw/zinc/14/33/35/177143335.db2.gz BFXBPOVKSXWTQE-IMTBSYHQSA-N -1 0 200.238 0.688 10 0 BCAERM C[C@H](NC(=O)N1C[C@@H](C)O[C@@H](C)C1)C(=O)[O-] ZINC000000543681 177220408 /nfs/dbraw/zinc/22/04/08/177220408.db2.gz PCOZWCUDEGSHFU-RNJXMRFFSA-N -1 0 230.264 0.278 10 0 BCAERM C[C@H](CNC(=O)N1C[C@H](C)O[C@@H](C)C1)C(=O)[O-] ZINC000054335496 177220892 /nfs/dbraw/zinc/22/08/92/177220892.db2.gz TVUUDOOAODELCM-VGMNWLOBSA-N -1 0 244.291 0.526 10 0 BCAERM C[C@H]1CN(C(=O)Nc2cn[nH]c2)C[C@H]1C(=O)[O-] ZINC000104211300 177221273 /nfs/dbraw/zinc/22/12/73/177221273.db2.gz JWEBFHNNYRZHFN-POYBYMJQSA-N -1 0 238.247 0.594 10 0 BCAERM C[C@H]1C[C@H]1NC(=O)N(C)C(C)(C)C(=O)[O-] ZINC000061177555 177383230 /nfs/dbraw/zinc/38/32/30/177383230.db2.gz BJFLHZNJNHGFEX-NKWVEPMBSA-N -1 0 214.265 0.899 10 0 BCAERM C[C@]([NH3+])(CCCCCC(=O)[O-])C(=O)[O-] ZINC000256002727 177445040 /nfs/dbraw/zinc/44/50/40/177445040.db2.gz SYHHIAPIIQEINC-VIFPVBQESA-N -1 0 203.238 0.824 10 0 BCAERM C[C@](O)(C(=O)[O-])c1ccc(O)c(F)c1 ZINC000075867504 177447165 /nfs/dbraw/zinc/44/71/65/177447165.db2.gz QEQFOSNNHHALFW-SECBINFHSA-N -1 0 200.165 0.823 10 0 BCAERM C[C@](O)(C(=O)[O-])c1ccc(S(C)(=O)=O)cc1 ZINC000040733658 177447384 /nfs/dbraw/zinc/44/73/84/177447384.db2.gz 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/nfs/dbraw/zinc/86/15/11/591861511.db2.gz DJDMNCDIBHSMCC-JGVFFNPUSA-N -1 0 203.238 0.106 10 0 BCAERM CC[C@]1(C(=O)[O-])C[NH2+][C@](C)(C(=O)[O-])[C@@H]1C ZINC000221259098 487851773 /nfs/dbraw/zinc/85/17/73/487851773.db2.gz HZWBKTHQYGRXQI-JUWDTYFHSA-N -1 0 215.249 0.550 10 0 BCAERM CC(C)(C)[C@@H](O)CNC(=O)CCC(=O)[O-] ZINC000324557902 487877116 /nfs/dbraw/zinc/87/71/16/487877116.db2.gz XPHPRELXBYECJR-ZETCQYMHSA-N -1 0 217.265 0.374 10 0 BCAERM CCn1cc(NC(=O)N2CC(C(=O)[O-])C2)cn1 ZINC000090033916 487897077 /nfs/dbraw/zinc/89/70/77/487897077.db2.gz RPGJASPRDUUXGA-UHFFFAOYSA-N -1 0 238.247 0.451 10 0 BCAERM C[C@@H](NC(=O)C1(C(=O)[O-])CCC1)[C@H]1CCCO1 ZINC000050290905 487919551 /nfs/dbraw/zinc/91/95/51/487919551.db2.gz AQNUKISCHRYUBV-RKDXNWHRSA-N -1 0 241.287 0.925 10 0 BCAERM C[C@@H]1CC[C@H](C(=O)N(CC(=O)[O-])CC2CC2)O1 ZINC000157883638 487927674 /nfs/dbraw/zinc/92/76/74/487927674.db2.gz DIVIIPQVTNOLEK-PSASIEDQSA-N -1 0 241.287 0.877 10 0 BCAERM O=C([O-])c1c2[nH]c(=O)[nH]c(=O)c2c2ccccn21 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COC[C@H](NC(=O)N1CCCC[C@H]1C)C(=O)[O-] ZINC000159381889 488023936 /nfs/dbraw/zinc/02/39/36/488023936.db2.gz APMHVMYUKZGLMU-BDAKNGLRSA-N -1 0 244.291 0.670 10 0 BCAERM O=C([O-])CCC(=O)NC[C@@H]1CCC[C@@H]1O ZINC000084235829 488040629 /nfs/dbraw/zinc/04/06/29/488040629.db2.gz GUCVFXAIUHSGQS-YUMQZZPRSA-N -1 0 215.249 0.128 10 0 BCAERM CC1(C)C[C@H](NC(=O)[C@H]2C[C@@H]2C(=O)[O-])CO1 ZINC000396985055 488069261 /nfs/dbraw/zinc/06/92/61/488069261.db2.gz VRPVDPOWAQRJPQ-FXQIFTODSA-N -1 0 227.260 0.391 10 0 BCAERM COCC1(CNC(=O)[C@H]2C[C@@H]2C(=O)[O-])CC1 ZINC000656246808 488072086 /nfs/dbraw/zinc/07/20/86/488072086.db2.gz YCWCMYCGHXAEPU-YUMQZZPRSA-N -1 0 227.260 0.250 10 0 BCAERM CCC[C@H]1C[C@H]1NC(=O)NCCOCC(=O)[O-] ZINC000233375453 488126232 /nfs/dbraw/zinc/12/62/32/488126232.db2.gz VUUOXXYJTCODBA-DTWKUNHWSA-N -1 0 244.291 0.575 10 0 BCAERM CCn1ccc(NC(=O)N2CC(C(=O)[O-])C2)n1 ZINC000304222950 487482018 /nfs/dbraw/zinc/48/20/18/487482018.db2.gz WMRXMYHAZLAFMC-UHFFFAOYSA-N -1 0 238.247 0.451 10 0 BCAERM O=C([O-])C1(CNC(=O)Nc2cncnc2)CC1 ZINC000232091201 487511293 /nfs/dbraw/zinc/51/12/93/487511293.db2.gz QMVZECYIFQWMOO-UHFFFAOYSA-N -1 0 236.231 0.463 10 0 BCAERM CCCc1nccnc1NCCOCC(=O)[O-] ZINC000634964799 488094868 /nfs/dbraw/zinc/09/48/68/488094868.db2.gz NBLWKXKUPOPMOY-UHFFFAOYSA-N -1 0 239.275 0.942 10 0 BCAERM C[C@H](CNC(=O)N[C@H]1C[C@@H]1C)C(=O)[O-] ZINC000054337267 488250093 /nfs/dbraw/zinc/25/00/93/488250093.db2.gz ORSLFRNAQUWTCI-XVMARJQXSA-N -1 0 200.238 0.415 10 0 BCAERM Cc1cnc2c(c1)cc(C(=O)[O-])n(C)c2=O ZINC000584645369 490182579 /nfs/dbraw/zinc/18/25/79/490182579.db2.gz LADWWZDMRNCUHX-UHFFFAOYSA-N -1 0 218.212 0.940 10 0 BCAERM C[C@@H](CNC(=O)N1CC[C@@H](CCO)C1)C(=O)[O-] ZINC000123981570 490271217 /nfs/dbraw/zinc/27/12/17/490271217.db2.gz VMRIUFGGTGMNIO-IUCAKERBSA-N -1 0 244.291 0.121 10 0 BCAERM CO[C@@H]1C[C@H](NC(=O)N(C)CC(=O)[O-])C1(C)C ZINC000227453777 491061169 /nfs/dbraw/zinc/06/11/69/491061169.db2.gz MKXOWWNFLVMWLD-JGVFFNPUSA-N -1 0 244.291 0.526 10 0 BCAERM O=C([O-])C1(C(=O)N[C@H]2CCC[C@H](O)C2)CC1 ZINC000649458954 491089588 /nfs/dbraw/zinc/08/95/88/491089588.db2.gz SNSOPRYASLABFC-YUMQZZPRSA-N -1 0 227.260 0.271 10 0 BCAERM C[C@H](CN(C)C(=O)N[C@@H]1C[C@H]1C)C(=O)[O-] ZINC000052297679 491099003 /nfs/dbraw/zinc/09/90/03/491099003.db2.gz UCGXLTYVDVNGMJ-BWZBUEFSSA-N -1 0 214.265 0.757 10 0 BCAERM C[C@H]1CC[C@@H](C(=O)[O-])N1C(=O)N(C)C ZINC000307408001 491133510 /nfs/dbraw/zinc/13/35/10/491133510.db2.gz FRGBAUWGDHOOMM-BQBZGAKWSA-N -1 0 200.238 0.606 10 0 BCAERM COCCC(=O)C=C([O-])c1nccn1C ZINC000379005500 582676848 /nfs/dbraw/zinc/67/68/48/582676848.db2.gz FNVFVOCVSLFOLR-UHFFFAOYSA-N -1 0 210.233 0.599 10 0 BCAERM Cn1cc(C([O-])=CC(=O)C2CCC2)nn1 ZINC000382290949 582701088 /nfs/dbraw/zinc/70/10/88/582701088.db2.gz QXJVUHGAUPEEII-UHFFFAOYSA-N -1 0 207.233 0.757 10 0 BCAERM CC(C)(C)NS(=O)(=O)C(C)(C)C(=O)[O-] ZINC000072206693 518770354 /nfs/dbraw/zinc/77/03/54/518770354.db2.gz WUPBAZDDXFJFPP-UHFFFAOYSA-N -1 0 223.294 0.568 10 0 BCAERM 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/nfs/dbraw/zinc/04/06/44/488040644.db2.gz GUCVFXAIUHSGQS-HTQZYQBOSA-N -1 0 215.249 0.128 10 0 BCAERM C[C@@H]1CN(c2nc(C(=O)[O-])co2)C[C@@H](C)O1 ZINC000165839247 488046024 /nfs/dbraw/zinc/04/60/24/488046024.db2.gz DYVOMVSLBHDGMM-RNFRBKRXSA-N -1 0 226.232 0.986 10 0 BCAERM C[C@@H](O)[C@H](NC(=O)N1CCCC[C@@H]1C)C(=O)[O-] ZINC000040524438 488049202 /nfs/dbraw/zinc/04/92/02/488049202.db2.gz JUPPZTDJILSGGX-YIZRAAEISA-N -1 0 244.291 0.404 10 0 BCAERM CC1(C)C[C@H](NC(=O)[C@H]2C[C@H]2C(=O)[O-])CO1 ZINC000396985052 488069140 /nfs/dbraw/zinc/06/91/40/488069140.db2.gz VRPVDPOWAQRJPQ-BIIVOSGPSA-N -1 0 227.260 0.391 10 0 BCAERM COCC1(CNC(=O)[C@H]2C[C@@H]2C(=O)[O-])CCC1 ZINC000310222538 488107504 /nfs/dbraw/zinc/10/75/04/488107504.db2.gz HNQTWTVDVOWOKV-IUCAKERBSA-N -1 0 241.287 0.640 10 0 BCAERM O=C([O-])[C@H]1C[C@H]1C(=O)NC[C@@H]1CCCO1 ZINC000037461421 488168159 /nfs/dbraw/zinc/16/81/59/488168159.db2.gz PEZFGGAMVCLUEA-RNJXMRFFSA-N -1 0 213.233 0.002 10 0 BCAERM C[C@@H]1CSCCN(C(=O)[C@H]2C[C@@H]2C(=O)[O-])C1 ZINC000379462466 488138296 /nfs/dbraw/zinc/13/82/96/488138296.db2.gz CWBSBZGRPDDAPU-CIUDSAMLSA-N -1 0 243.328 0.919 10 0 BCAERM CC(C)(C(=O)[O-])S(=O)(=O)NC1CCCC1 ZINC000072206699 518539414 /nfs/dbraw/zinc/53/94/14/518539414.db2.gz HKBYBMHREYODJG-UHFFFAOYSA-N -1 0 235.305 0.712 10 0 BCAERM NC1=C([O-])C(=O)c2c(O)ccc(O)c2C1=O ZINC000381102630 490396132 /nfs/dbraw/zinc/39/61/32/490396132.db2.gz YCCYUHGGTQAHMC-UHFFFAOYSA-N -1 0 221.168 0.205 10 0 BCAERM CCC[C@H](NC(=O)[C@H](N)C(F)(F)F)C(=O)[O-] ZINC000650781526 490539065 /nfs/dbraw/zinc/53/90/65/490539065.db2.gz CHMSHRIYUFCKOB-WHFBIAKZSA-N -1 0 242.197 0.246 10 0 BCAERM CC(C)[C@H](C)NC(=O)[C@@H]1CC[C@@H](C(=O)[O-])O1 ZINC000222423915 490638111 /nfs/dbraw/zinc/63/81/11/490638111.db2.gz OBTBTIOUFHNKPX-CIUDSAMLSA-N -1 0 229.276 0.779 10 0 BCAERM CO[C@@H]1C[C@@H](NC(=O)N(C)CC(=O)[O-])C1(C)C ZINC000227453761 491061160 /nfs/dbraw/zinc/06/11/60/491061160.db2.gz MKXOWWNFLVMWLD-HTQZYQBOSA-N -1 0 244.291 0.526 10 0 BCAERM C[C@@H]1CCC[C@H]1C(=O)NCc1nnn[n-]1 ZINC000230172158 491127920 /nfs/dbraw/zinc/12/79/20/491127920.db2.gz QGDYALVDDHGTIL-RNFRBKRXSA-N -1 0 209.253 0.252 10 0 BCAERM CCc1nc(-n2ccc(C(=O)[O-])n2)[nH]c(=O)c1C ZINC000057329981 522153275 /nfs/dbraw/zinc/15/32/75/522153275.db2.gz LGUOCUTUEXPOSZ-UHFFFAOYSA-N -1 0 248.242 0.937 10 0 BCAERM O=C([O-])[C@@H]1CCc2nnc(C(F)(F)F)n21 ZINC000057354424 526283408 /nfs/dbraw/zinc/28/34/08/526283408.db2.gz JIJRXIBRUQRICN-VKHMYHEASA-N -1 0 221.138 0.869 10 0 BCAERM CC[C@@H]1COCCN1C(=O)[C@H]1CC[C@@H]1C(=O)[O-] ZINC000262216663 535831041 /nfs/dbraw/zinc/83/10/41/535831041.db2.gz UETXSTCFSPDDOI-UTLUCORTSA-N -1 0 241.287 0.735 10 0 BCAERM COC[C@H](C)C(=O)N[C@@H](CC1CC1)C(=O)[O-] ZINC000261573152 536830052 /nfs/dbraw/zinc/83/00/52/536830052.db2.gz IQKNGVWSNODNOH-CBAPKCEASA-N -1 0 229.276 0.638 10 0 BCAERM CCCOCCc1nc(C(=O)[O-])no1 ZINC000071047726 537886553 /nfs/dbraw/zinc/88/65/53/537886553.db2.gz PNMVGRIYVLFQAE-UHFFFAOYSA-N -1 0 200.194 0.737 10 0 BCAERM CS(=O)(=O)c1cnn([C@H]2CC[C@H]2C(=O)[O-])c1 ZINC000725250671 538028778 /nfs/dbraw/zinc/02/87/78/538028778.db2.gz LAIOQUMLOWEXKJ-SFYZADRCSA-N -1 0 244.272 0.322 10 0 BCAERM C[C@H](CC(=O)[O-])n1cc(S(C)(=O)=O)cn1 ZINC000725250978 538028491 /nfs/dbraw/zinc/02/84/91/538028491.db2.gz RXYVYDGWCVKJFR-ZCFIWIBFSA-N -1 0 232.261 0.322 10 0 BCAERM Cn1nccc1-c1cc(=O)n([C@@H]2CCC[C@@H]2O)[n-]1 ZINC000725257075 538061337 /nfs/dbraw/zinc/06/13/37/538061337.db2.gz GHZBZBZCADVZNT-MNOVXSKESA-N -1 0 248.286 0.270 10 0 BCAERM C/C(=C\C(=O)[O-])CC[C@H](O)C(C)(C)O ZINC000033965940 560087603 /nfs/dbraw/zinc/08/76/03/560087603.db2.gz MUEMUGYSVXBBRL-CZEYKFRCSA-N -1 0 202.250 0.929 10 0 biogenic,in-vitro BCAERM O=C([O-])C[C@]1(O)C(=O)Nc2ccccc21 ZINC000013462234 560217153 /nfs/dbraw/zinc/21/71/53/560217153.db2.gz MHLHEINWUCSPTL-SNVBAGLBSA-N -1 0 207.185 0.301 10 0 in-vitro BCAERM Cn1ccnc1[C@H]1OCCC[C@H]1C(=O)[O-] ZINC000399807934 583207661 /nfs/dbraw/zinc/20/76/61/583207661.db2.gz ZXIAJBNMKHBFHL-SFYZADRCSA-N -1 0 210.233 0.972 10 0 BCAERM CC(C)ONCc1cc(C(=O)[O-])nn1C ZINC000757180147 582553672 /nfs/dbraw/zinc/55/36/72/582553672.db2.gz VEUJFAVYQOMZCM-UHFFFAOYSA-N -1 0 213.237 0.548 10 0 BCAERM O=C([O-])c1noc(-c2c[nH]ccc2=O)n1 ZINC000236468739 582750277 /nfs/dbraw/zinc/75/02/77/582750277.db2.gz YCVFTJDKLSWWKP-UHFFFAOYSA-N -1 0 207.145 0.123 10 0 BCAERM CCNS(=O)(=O)c1ccccc1C(=O)[O-] ZINC000060316140 583326234 /nfs/dbraw/zinc/32/62/34/583326234.db2.gz YYOJQGJHQWBTCW-UHFFFAOYSA-N -1 0 229.257 0.683 10 0 BCAERM COCc1cnc(C(=O)[O-])c(C(=O)OC)c1 ZINC000206453240 583906086 /nfs/dbraw/zinc/90/60/86/583906086.db2.gz UBTGRTPATYPMRC-UHFFFAOYSA-N -1 0 225.200 0.713 10 0 BCAERM O=C([O-])c1cccnc1N1CC[C@H](CCO)C1 ZINC000123478615 583976428 /nfs/dbraw/zinc/97/64/28/583976428.db2.gz XSRLSUYXJJBDDN-SECBINFHSA-N -1 0 236.271 0.989 10 0 BCAERM Cc1cc[nH]c1C(=O)N1CCC[C@@H]1c1nnn[n-]1 ZINC000900397422 584302152 /nfs/dbraw/zinc/30/21/52/584302152.db2.gz VDPJURPVZRAIMQ-MRVPVSSYSA-N -1 0 246.274 0.814 10 0 BCAERM O=c1nc2[nH]cnn2c2c1CCCCC2 ZINC000129030973 584907427 /nfs/dbraw/zinc/90/74/27/584907427.db2.gz POTIEWOMLZCODJ-UHFFFAOYSA-N -1 0 204.233 0.687 10 0 BCAERM CCn1[n-]nnc1=NC(=O)N[C@@H](C)C(C)C ZINC000888345189 585012611 /nfs/dbraw/zinc/01/26/11/585012611.db2.gz SCMNZYPIMXZHBP-ZETCQYMHSA-N -1 0 226.284 0.281 10 0 BCAERM CNC(=O)CSCc1ccc(C(=O)[O-])o1 ZINC000300851332 585699001 /nfs/dbraw/zinc/69/90/01/585699001.db2.gz STQVHMIQLPEVTJ-UHFFFAOYSA-N -1 0 229.257 0.957 10 0 BCAERM O=C([O-])C(F)(F)c1ncnn1C1CC1 ZINC000757175995 586432924 /nfs/dbraw/zinc/43/29/24/586432924.db2.gz UBBQXGBSARBUPD-UHFFFAOYSA-N -1 0 203.148 0.789 10 0 BCAERM C[C@@H]1CCO[C@H]1C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000122353834 589582472 /nfs/dbraw/zinc/58/24/72/589582472.db2.gz GXPKAGHBWCMEDQ-IWSPIJDZSA-N -1 0 227.260 0.487 10 0 BCAERM C[C@H]1CCO[C@H]1C(=O)NCCCC(=O)[O-] ZINC000122350355 589582683 /nfs/dbraw/zinc/58/26/83/589582683.db2.gz GWJVXVTYPBHRCS-IONNQARKSA-N -1 0 215.249 0.392 10 0 BCAERM C[C@@H]1CCO[C@@H]1C(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000122360201 589582827 /nfs/dbraw/zinc/58/28/27/589582827.db2.gz LPODZGPTBKEESX-BBBLOLIVSA-N -1 0 241.287 0.877 10 0 BCAERM C[C@H]1CCO[C@H]1C(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000122360797 589584409 /nfs/dbraw/zinc/58/44/09/589584409.db2.gz LPODZGPTBKEESX-IVZWLZJFSA-N -1 0 241.287 0.877 10 0 BCAERM C[C@@H]1CCO[C@H]1C(=O)N(CCC(=O)[O-])C1CC1 ZINC000122439536 589589354 /nfs/dbraw/zinc/58/93/54/589589354.db2.gz BZRMQRYPCMJEOK-LDYMZIIASA-N -1 0 241.287 0.877 10 0 BCAERM C[C@@H]1CCO[C@@H]1C(=O)NC(C)(C)C(=O)[O-] ZINC000122503957 589595460 /nfs/dbraw/zinc/59/54/60/589595460.db2.gz ZJVBLTDKMIPOKV-RQJHMYQMSA-N -1 0 215.249 0.391 10 0 BCAERM C[C@@H](C(=O)[O-])N(C)C(=O)[C@@H]1OCC[C@H]1C ZINC000122540929 589599345 /nfs/dbraw/zinc/59/93/45/589599345.db2.gz JTGVLBZQRFTUBO-GJMOJQLCSA-N -1 0 215.249 0.343 10 0 BCAERM C[C@@H]1CCO[C@H]1C(=O)NC(C)(C)CC(=O)[O-] ZINC000122636121 589611107 /nfs/dbraw/zinc/61/11/07/589611107.db2.gz QJNATBPZOIVEIW-VXNVDRBHSA-N -1 0 229.276 0.781 10 0 BCAERM C[C@@H]1CCO[C@@H]1C(=O)NC1(C(=O)[O-])CCC1 ZINC000122729411 589625018 /nfs/dbraw/zinc/62/50/18/589625018.db2.gz OIRLLQWVXGLOSZ-SFYZADRCSA-N -1 0 227.260 0.535 10 0 BCAERM O=C([O-])[C@@H](O)Cc1ccc2c(c1)CCCO2 ZINC000221612572 592434033 /nfs/dbraw/zinc/43/40/33/592434033.db2.gz ZXYMPBQOTRFQKT-JTQLQIEISA-N -1 0 222.240 1.000 10 0 BCAERM O=C([O-])C1(C(=O)N2CC[C@@H](CCO)C2)CCC1 ZINC000124102485 634393923 /nfs/dbraw/zinc/39/39/23/634393923.db2.gz SFZMUCNKYSISEO-VIFPVBQESA-N -1 0 241.287 0.472 10 0 BCAERM CCCC(=O)NCC(=O)N[C@H](CCC)C(=O)[O-] ZINC000236838844 635434029 /nfs/dbraw/zinc/43/40/29/635434029.db2.gz RKVGRIIDPYYSMW-MRVPVSSYSA-N -1 0 244.291 0.272 10 0 BCAERM Cc1cc(C(=O)N2CCC[C@H]2c2nnn[n-]2)on1 ZINC000095321272 635446732 /nfs/dbraw/zinc/44/67/32/635446732.db2.gz QXUQCVJNIFVDNM-ZETCQYMHSA-N -1 0 248.246 0.473 10 0 BCAERM Cc1cnn(C)c1[C@@]1(C(=O)[O-])CCCO1 ZINC000725262309 631791800 /nfs/dbraw/zinc/79/18/00/631791800.db2.gz SFPWQWKIHLXURK-SNVBAGLBSA-N -1 0 210.233 0.819 10 0 BCAERM Cc1cnn(C)c1[C@]1(C(=O)[O-])CCCO1 ZINC000725262308 631792396 /nfs/dbraw/zinc/79/23/96/631792396.db2.gz SFPWQWKIHLXURK-JTQLQIEISA-N -1 0 210.233 0.819 10 0 BCAERM COCCN(CC(=O)[O-])C(=O)OC(C)C ZINC000044239453 631814432 /nfs/dbraw/zinc/81/44/32/631814432.db2.gz OFIVOQFUSHOAKW-UHFFFAOYSA-N -1 0 219.237 0.564 10 0 BCAERM CC(C)(C)OC(=O)CC[C@@H](O)C(=O)[O-] ZINC000225561985 631918753 /nfs/dbraw/zinc/91/87/53/631918753.db2.gz JLTOLIZBLFILQF-ZCFIWIBFSA-N -1 0 204.222 0.554 10 0 BCAERM COCC[C@H](C)c1nc(C(=O)[O-])no1 ZINC000386274027 631935900 /nfs/dbraw/zinc/93/59/00/631935900.db2.gz PMNJRXIASXHPMV-YFKPBYRVSA-N -1 0 200.194 0.908 10 0 BCAERM C[C@H]1CCO[C@@H]1C(=O)NCC1(C(=O)[O-])CC1 ZINC000168576110 632478877 /nfs/dbraw/zinc/47/88/77/632478877.db2.gz AQWTUUOUYXHRIF-YUMQZZPRSA-N -1 0 227.260 0.392 10 0 BCAERM C[C@H]1OCC[C@@H]1NC(=O)N(C)C(C)(C)C(=O)[O-] ZINC000156534478 632886599 /nfs/dbraw/zinc/88/65/99/632886599.db2.gz CDXATENZZFIMCO-SFYZADRCSA-N -1 0 244.291 0.668 10 0 BCAERM C[C@@H]1OCC[C@H]1Nc1cc(C(=O)[O-])ncn1 ZINC000309433627 633066568 /nfs/dbraw/zinc/06/65/68/633066568.db2.gz MHKFAZHXBCIVHO-NKWVEPMBSA-N -1 0 223.232 0.764 10 0 BCAERM C[C@@H](NC(=O)CCCC(=O)[O-])[C@H]1CCCO1 ZINC000035734727 634076793 /nfs/dbraw/zinc/07/67/93/634076793.db2.gz GZLPKUOSIRHUOF-RKDXNWHRSA-N -1 0 229.276 0.925 10 0 BCAERM C[C@@H](C(=O)[O-])N(C)C(=O)c1ccc(N)cc1 ZINC000054071222 635341538 /nfs/dbraw/zinc/34/15/38/635341538.db2.gz PVTFWRDAPINMIJ-ZETCQYMHSA-N -1 0 222.244 0.814 10 0 BCAERM C[C@H](C(=O)[O-])N(C)C(=O)NCC[C@@H]1CCCO1 ZINC000054067630 635342483 /nfs/dbraw/zinc/34/24/83/635342483.db2.gz DDBWJVWSASLJMS-BDAKNGLRSA-N -1 0 244.291 0.670 10 0 BCAERM COC(=O)N1CCC[C@H](C(=O)[O-])[C@H]1C ZINC000107240574 635376717 /nfs/dbraw/zinc/37/67/17/635376717.db2.gz CFIPLIHUGHWTHL-RQJHMYQMSA-N -1 0 201.222 0.938 10 0 BCAERM CCC[C@H](NC(=O)c1cc(OC)no1)C(=O)[O-] ZINC000431794455 636648912 /nfs/dbraw/zinc/64/89/12/636648912.db2.gz LPRCMVFGVPEPIA-LURJTMIESA-N -1 0 242.231 0.666 10 0 BCAERM CCC[C@@H](NC(=O)[C@@H]1CC[C@@H](C)O1)C(=O)[O-] ZINC000222252295 640472402 /nfs/dbraw/zinc/47/24/02/640472402.db2.gz YGXXMBYHGGZOPI-HLTSFMKQSA-N -1 0 229.276 0.923 10 0 BCAERM CC[C@H](CNC(=O)[C@@H]1CC[C@@H](C)O1)C(=O)[O-] ZINC000222261520 640472690 /nfs/dbraw/zinc/47/26/90/640472690.db2.gz BMYNZAWWDASYSS-HLTSFMKQSA-N -1 0 229.276 0.781 10 0 BCAERM COC[C@@H](C)CNC(=O)N(C)C[C@H](C)C(=O)[O-] ZINC000045648977 640618013 /nfs/dbraw/zinc/61/80/13/640618013.db2.gz WNLNBHZMBNLOSA-IUCAKERBSA-N -1 0 246.307 0.631 10 0 BCAERM CO[C@@H](C)CCc1nc(C(=O)[O-])no1 ZINC000166808921 640678787 /nfs/dbraw/zinc/67/87/87/640678787.db2.gz MHAPHNQYJRWUNJ-YFKPBYRVSA-N -1 0 200.194 0.735 10 0 BCAERM C[C@H]1CCO[C@@H]1C(=O)NCC(C)(C)C(=O)[O-] ZINC000167886988 640761304 /nfs/dbraw/zinc/76/13/04/640761304.db2.gz DQSUNVHUJVFTCC-YUMQZZPRSA-N -1 0 229.276 0.638 10 0 BCAERM CC[C@H](CNC(=O)[C@@H]1OCC[C@@H]1C)C(=O)[O-] ZINC000226695722 640789502 /nfs/dbraw/zinc/78/95/02/640789502.db2.gz XMVCMNGIUIZCMF-DJLDLDEBSA-N -1 0 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343046715 /nfs/dbraw/zinc/04/67/15/343046715.db2.gz RNVQDGQDOAVLCI-UHFFFAOYSA-N -1 0 248.242 0.708 10 0 BCAERM Cc1cnn(CCNC(=O)CCC(=O)[O-])c1 ZINC000235802919 343064035 /nfs/dbraw/zinc/06/40/35/343064035.db2.gz KDGCOHMYVULBMV-UHFFFAOYSA-N -1 0 225.248 0.173 10 0 BCAERM Cc1cnn(CCNC(=O)C2(C(=O)[O-])CC2)c1 ZINC000235936187 343067484 /nfs/dbraw/zinc/06/74/84/343067484.db2.gz LOKWDZKUGNCBIC-UHFFFAOYSA-N -1 0 237.259 0.173 10 0 BCAERM COC(=O)[C@H]1CC[C@H](CCC(=O)[O-])O1 ZINC000584883138 343085770 /nfs/dbraw/zinc/08/57/70/343085770.db2.gz IAYDRZOJLGJUMJ-RNFRBKRXSA-N -1 0 202.206 0.572 10 0 BCAERM Cn1c(C=O)nc(C(=O)[O-])c1C(F)(F)F ZINC000584883303 343086325 /nfs/dbraw/zinc/08/63/25/343086325.db2.gz LVBFYNVLHWJVRV-UHFFFAOYSA-N -1 0 222.122 0.950 10 0 BCAERM CCOC(=O)C1(CC(=O)[O-])CCOCC1 ZINC000260277058 343076912 /nfs/dbraw/zinc/07/69/12/343076912.db2.gz BRPAOBTWWVIRKN-UHFFFAOYSA-N -1 0 216.233 0.821 10 0 BCAERM C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)N1CCOCC1 ZINC000092920734 343148436 /nfs/dbraw/zinc/14/84/36/343148436.db2.gz DYJVMEGTCGJJQV-IUCAKERBSA-N -1 0 242.275 0.234 10 0 BCAERM CCCSC1=NC(=O)C(N)C([O-])=N1 ZINC000143815675 343127659 /nfs/dbraw/zinc/12/76/59/343127659.db2.gz SDELXXNSXQVIOO-UHFFFAOYSA-N -1 0 201.251 0.972 10 0 BCAERM Cc1ccc(C[C@H](NC=O)C(=O)[O-])cc1 ZINC000034175720 343266010 /nfs/dbraw/zinc/26/60/10/343266010.db2.gz HVSPROPSVKEWIY-JTQLQIEISA-N -1 0 207.229 0.737 10 0 BCAERM Cc1ccc(C[C@@H](NC=O)C(=O)[O-])cc1 ZINC000034175721 343266093 /nfs/dbraw/zinc/26/60/93/343266093.db2.gz HVSPROPSVKEWIY-SNVBAGLBSA-N -1 0 207.229 0.737 10 0 BCAERM C/C=C/CNC(=O)N(C)C[C@@H](C)C(=O)[O-] ZINC000395084549 362234257 /nfs/dbraw/zinc/23/42/57/362234257.db2.gz VCONUNCZPQKKER-WTSVBCDHSA-N -1 0 214.265 0.925 10 0 BCAERM COc1nn2c([n-]1)nc(=O)cc2C(F)F ZINC000712054227 537784008 /nfs/dbraw/zinc/78/40/08/537784008.db2.gz CCWIKNDLQWFFFP-UHFFFAOYSA-N -1 0 216.147 0.776 10 0 BCAERM Nc1cccc(F)c1C(=O)NCC(=O)[O-] ZINC000205640218 343637637 /nfs/dbraw/zinc/63/76/37/343637637.db2.gz QWMQJOXTKVRSDR-UHFFFAOYSA-N -1 0 212.180 0.222 10 0 BCAERM O=C([O-])c1ccc(-n2cnc(Cl)c2)c(=O)[nH]1 ZINC000205295237 343622656 /nfs/dbraw/zinc/62/26/56/343622656.db2.gz OMOUHUMNALTHFN-UHFFFAOYSA-N -1 0 239.618 0.912 10 0 BCAERM Cn1nc([C@H]2CCC[C@H]2C(=O)[O-])nc1N ZINC000128391628 346983038 /nfs/dbraw/zinc/98/30/38/346983038.db2.gz OPDRCNGOOBTCTQ-NTSWFWBYSA-N -1 0 210.237 0.366 10 0 BCAERM CSC[C@H](C)n1c([O-])cc(=O)[nH]c1=O ZINC000128413748 346997794 /nfs/dbraw/zinc/99/77/94/346997794.db2.gz MCBAEJHJZSWWIS-YFKPBYRVSA-N -1 0 216.262 0.166 10 0 BCAERM CC(C)C(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000019428321 537830093 /nfs/dbraw/zinc/83/00/93/537830093.db2.gz YYXVWLDUSNATDZ-ZCFIWIBFSA-N -1 0 203.263 0.629 10 0 BCAERM CN1CCSC[C@@H]1c1noc(=NN)[n-]1 ZINC000234333878 343941427 /nfs/dbraw/zinc/94/14/27/343941427.db2.gz CQOWUELJRUBWGQ-RXMQYKEDSA-N -1 0 215.282 0.075 10 0 BCAERM C[C@@H]1C(=O)N([C@@H](F)C(=O)[O-])C(=O)[C@H]1C ZINC000227303966 343914760 /nfs/dbraw/zinc/91/47/60/343914760.db2.gz FDPAONJNGXGMFJ-VAYJURFESA-N -1 0 203.169 0.008 10 0 BCAERM CC1(C)CN(C(=O)C(=O)[O-])CCS1 ZINC000135100401 343933941 /nfs/dbraw/zinc/93/39/41/343933941.db2.gz STMRCSZSXYUXNZ-UHFFFAOYSA-N -1 0 203.263 0.425 10 0 BCAERM Nc1cc(OC2COC2)ccc1C(=O)[O-] ZINC000165592213 343935620 /nfs/dbraw/zinc/93/56/20/343935620.db2.gz YIIHAIAEEHJOHC-UHFFFAOYSA-N -1 0 209.201 0.745 10 0 BCAERM C[C@H](NC(=O)C(=O)[O-])c1nccs1 ZINC000070734411 343954767 /nfs/dbraw/zinc/95/47/67/343954767.db2.gz IXPRXKRDQYVWCL-BYPYZUCNSA-N -1 0 200.219 0.405 10 0 BCAERM CNS(=O)(=O)c1cc(N)ccc1[S-] ZINC000234451659 343969500 /nfs/dbraw/zinc/96/95/00/343969500.db2.gz AMFADUCLSPSXPR-UHFFFAOYSA-N -1 0 218.303 0.466 10 0 BCAERM Cc1nn(C)c(C)c1CN/C=C/C(=O)[O-] ZINC000235825644 344140946 /nfs/dbraw/zinc/14/09/46/344140946.db2.gz DBAPPRBFYJLTRZ-SNAWJCMRSA-N -1 0 209.249 0.725 10 0 BCAERM O=C([O-])[C@@H]1CCCN1C(=O)c1ncco1 ZINC000082242999 344153030 /nfs/dbraw/zinc/15/30/30/344153030.db2.gz SDUNFDSDUXXZHY-LURJTMIESA-N -1 0 210.189 0.364 10 0 BCAERM O=C([O-])c1coc(NN2CCOCC2)n1 ZINC000165922940 344231836 /nfs/dbraw/zinc/23/18/36/344231836.db2.gz FFYGPDSGWRAAIW-UHFFFAOYSA-N -1 0 213.193 0.032 10 0 BCAERM CCc1nc(C(=O)[O-])c(N2CCOCC2)o1 ZINC000616574717 344188885 /nfs/dbraw/zinc/18/88/85/344188885.db2.gz WMLPCHWPSDUORR-UHFFFAOYSA-N -1 0 226.232 0.772 10 0 BCAERM COC1CC2(C1)N[C@@H](C(=O)[O-])CCS2 ZINC000234680209 344189117 /nfs/dbraw/zinc/18/91/17/344189117.db2.gz UHMGIHGJZGTTGT-KDIYEYIXSA-N -1 0 217.290 0.671 10 0 BCAERM N/C(=N/O)c1cc(F)c(C(=O)[O-])c(F)c1 ZINC000143008427 344331019 /nfs/dbraw/zinc/33/10/19/344331019.db2.gz YNHLYGOKCLJTTI-UHFFFAOYSA-N -1 0 216.143 0.758 10 0 BCAERM Nc1nc(C(=O)[O-])c([C@@H]2CCOC2)s1 ZINC000236384790 344366481 /nfs/dbraw/zinc/36/64/81/344366481.db2.gz FOOASHRMSXUGCL-SCSAIBSYSA-N -1 0 214.246 0.927 10 0 BCAERM Cc1c(CC(=O)[O-])cccc1-n1cnnn1 ZINC000220007431 344307971 /nfs/dbraw/zinc/30/79/71/344307971.db2.gz RKQVATRMWICHNW-UHFFFAOYSA-N -1 0 218.216 0.598 10 0 BCAERM CCn1c(=O)[nH]c(=O)c2c(C(=O)[O-])cc(C)nc21 ZINC000011567489 344375556 /nfs/dbraw/zinc/37/55/56/344375556.db2.gz BLPRNAMBLZGZSD-UHFFFAOYSA-N -1 0 249.226 0.111 10 0 BCAERM O=C([O-])c1nc2n(n1)[C@H](C1CC1)CCN2 ZINC000236470204 344391728 /nfs/dbraw/zinc/39/17/28/344391728.db2.gz BOUMVWVURLJAHP-LURJTMIESA-N -1 0 208.221 0.743 10 0 BCAERM C[C@@H](NC(=O)N1C[C@H](C)C[C@H]1C)C(=O)[O-] ZINC000158078908 344400894 /nfs/dbraw/zinc/40/08/94/344400894.db2.gz VOHDBVVLRGSBLP-BWZBUEFSSA-N -1 0 214.265 0.899 10 0 BCAERM O=S(=O)([N-]c1cnns1)c1cc[nH]n1 ZINC000223532903 344403742 /nfs/dbraw/zinc/40/37/42/344403742.db2.gz RJBFBIRNSRFIOE-UHFFFAOYSA-N -1 0 231.262 0.062 10 0 BCAERM CCN1C(=O)/C(=C\C(=O)[O-])SC1=S ZINC000044154235 344506481 /nfs/dbraw/zinc/50/64/81/344506481.db2.gz IMMJYXOYIJGHFJ-ONEGZZNKSA-N -1 0 217.271 0.835 10 0 BCAERM COc1cccc2c1C[NH2+][C@@H](C(=O)[O-])C2 ZINC000145822569 344575828 /nfs/dbraw/zinc/57/58/28/344575828.db2.gz BVGCAFWAYVZXAR-SECBINFHSA-N -1 0 207.229 0.794 10 0 BCAERM COc1cc(F)c(OC)c([C@@H](O)C(=O)[O-])c1 ZINC000396126403 344609870 /nfs/dbraw/zinc/60/98/70/344609870.db2.gz LTXJHZHIHPZSQX-MRVPVSSYSA-N -1 0 230.191 0.961 10 0 BCAERM COC(=O)c1cc([O-])cc(C#N)c1C=O ZINC000396137081 344613730 /nfs/dbraw/zinc/61/37/30/344613730.db2.gz MYIOVBJQJNAIRM-UHFFFAOYSA-N -1 0 205.169 0.863 10 0 BCAERM COC(=O)c1cc([O-])c(C#N)c(C=O)c1 ZINC000396138680 344614572 /nfs/dbraw/zinc/61/45/72/344614572.db2.gz SALATFBPDWFQIA-UHFFFAOYSA-N -1 0 205.169 0.863 10 0 BCAERM N#Cc1cc(F)cc(F)c1[C@@H](O)C(=O)[O-] ZINC000396141472 344615929 /nfs/dbraw/zinc/61/59/29/344615929.db2.gz DOHRFXXGQGJUPE-MRVPVSSYSA-N -1 0 213.139 0.954 10 0 BCAERM N#Cc1cc(F)c(F)cc1[C@H](O)C(=O)[O-] ZINC000396142207 344616345 /nfs/dbraw/zinc/61/63/45/344616345.db2.gz HVCQAOSDJTXUCO-QMMMGPOBSA-N -1 0 213.139 0.954 10 0 BCAERM O=C([O-])[C@H](O)c1ccc(F)c(F)c1[N+](=O)[O-] ZINC000396111251 344605302 /nfs/dbraw/zinc/60/53/02/344605302.db2.gz JAEQSIQBFQRWIR-SSDOTTSWSA-N -1 0 233.126 0.991 10 0 BCAERM N#Cc1cc(C(=O)[O-])cc(C=O)c1[N+](=O)[O-] ZINC000396151850 344624254 /nfs/dbraw/zinc/62/42/54/344624254.db2.gz BCVWFRUNMJZJBC-UHFFFAOYSA-N -1 0 220.140 0.977 10 0 BCAERM N#Cc1ccc(C=O)c(CC(=O)[O-])c1O ZINC000396152295 344625158 /nfs/dbraw/zinc/62/51/58/344625158.db2.gz RPJRZZOYCRVGAZ-UHFFFAOYSA-N -1 0 205.169 0.703 10 0 BCAERM Cc1ccc(C#N)c(CC(=O)[O-])c1CO ZINC000396157059 344628403 /nfs/dbraw/zinc/62/84/03/344628403.db2.gz JSKDLBKGLKVHBS-UHFFFAOYSA-N -1 0 205.213 0.986 10 0 BCAERM Cc1cc(CO)c(C#N)c(CC(=O)[O-])c1 ZINC000396159334 344632477 /nfs/dbraw/zinc/63/24/77/344632477.db2.gz LLLSHCKHIAAVOX-UHFFFAOYSA-N -1 0 205.213 0.986 10 0 BCAERM N#Cc1ccc([N+](=O)[O-])c(C(=O)[O-])c1O ZINC000396163877 344635171 /nfs/dbraw/zinc/63/51/71/344635171.db2.gz SLBAQNPPPKJXCK-UHFFFAOYSA-N -1 0 208.129 0.870 10 0 BCAERM N#Cc1ccc(C=O)c(C(=O)[O-])c1[N+](=O)[O-] ZINC000396164575 344635493 /nfs/dbraw/zinc/63/54/93/344635493.db2.gz UPOHUGOLPLFKIE-UHFFFAOYSA-N -1 0 220.140 0.977 10 0 BCAERM COC(=O)Cc1c([O-])ccc(C=O)c1C#N ZINC000396165451 344636019 /nfs/dbraw/zinc/63/60/19/344636019.db2.gz VOCIGJBORKLWEU-UHFFFAOYSA-N -1 0 219.196 0.792 10 0 BCAERM CC(C)(C)[C@@H](O)CN1CCOC[C@@H]1C(=O)[O-] ZINC000076027958 344788642 /nfs/dbraw/zinc/78/86/42/344788642.db2.gz KUGGTLLGSWHTSW-BDAKNGLRSA-N -1 0 231.292 0.179 10 0 BCAERM C[C@@H]1C[C@@H]1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C ZINC000235293508 344875186 /nfs/dbraw/zinc/87/51/86/344875186.db2.gz WLADHEKUWQGFQM-CWKFCGSDSA-N -1 0 211.261 0.868 10 0 BCAERM C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)N(C)C ZINC000235316568 344882354 /nfs/dbraw/zinc/88/23/54/344882354.db2.gz NSCPSTBSMDDQPE-HTQZYQBOSA-N -1 0 214.265 0.853 10 0 BCAERM O=C([O-])CCNC(=O)Nc1cnns1 ZINC000166394996 344887837 /nfs/dbraw/zinc/88/78/37/344887837.db2.gz KNYVIIKILFNCHP-UHFFFAOYSA-N -1 0 216.222 0.134 10 0 BCAERM CC(=O)N[C@@]1(C(=O)[O-])CCS[C@H]1C ZINC000235342732 344890375 /nfs/dbraw/zinc/89/03/75/344890375.db2.gz ILHFQGXBSDPIBL-XNCJUZBTSA-N -1 0 203.263 0.471 10 0 BCAERM Cc1cnc([C@@H](C)S(C)(=O)=O)nc1C(=O)[O-] ZINC000300946113 537871363 /nfs/dbraw/zinc/87/13/63/537871363.db2.gz OJAUQJIHWDMYTM-ZCFIWIBFSA-N -1 0 244.272 0.589 10 0 BCAERM CC(C)NS(=O)(=O)c1ccc(C(=O)[O-])cn1 ZINC000082661542 537871929 /nfs/dbraw/zinc/87/19/29/537871929.db2.gz NSBWFIYWJWTNAE-UHFFFAOYSA-N -1 0 244.272 0.467 10 0 BCAERM CC(C)(C)OC(=O)NN1CC[C@@H]1C(=O)[O-] ZINC000198403370 344926474 /nfs/dbraw/zinc/92/64/74/344926474.db2.gz NETOQZYTYHUQLV-ZCFIWIBFSA-N -1 0 216.237 0.585 10 0 BCAERM Cn1ncnc1C[C@@]1(C(=O)[O-])CCCS1 ZINC000166576688 344930994 /nfs/dbraw/zinc/93/09/94/344930994.db2.gz FLKZFPRVFMSTLB-SECBINFHSA-N -1 0 227.289 0.708 10 0 BCAERM CC(C)(C)OC(=O)N[C@]1(C(=O)[O-])C[C@H]1CO ZINC000033796395 344947779 /nfs/dbraw/zinc/94/77/79/344947779.db2.gz LMOAIDWYIARVJX-QUBYGPBYSA-N -1 0 231.248 0.347 10 0 BCAERM CCC(F)(F)CNC(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC000634848308 345005133 /nfs/dbraw/zinc/00/51/33/345005133.db2.gz BEGXXQYDDDAQLI-NTSWFWBYSA-N -1 0 221.203 0.869 10 0 BCAERM O=C([O-])c1noc(Cc2cccnc2)n1 ZINC000720861527 537887883 /nfs/dbraw/zinc/88/78/83/537887883.db2.gz MAFNVJPNSZTVLH-UHFFFAOYSA-N -1 0 205.173 0.754 10 0 BCAERM O=C([O-])[C@H](O)c1c(F)cc(O)cc1F ZINC000238718885 345116845 /nfs/dbraw/zinc/11/68/45/345116845.db2.gz WGTFJHKOFMTLGV-SSDOTTSWSA-N -1 0 204.128 0.788 10 0 BCAERM O=C([O-])[C@@H](O)c1c(F)ccc(F)c1O ZINC000238679898 345108251 /nfs/dbraw/zinc/10/82/51/345108251.db2.gz XCZQOFGGBFEQGS-ZETCQYMHSA-N -1 0 204.128 0.788 10 0 BCAERM O=C([O-])[C@@H](O)c1c(O)cc(F)cc1F ZINC000238680046 345108459 /nfs/dbraw/zinc/10/84/59/345108459.db2.gz BNGKRGHFFBOKSU-ZETCQYMHSA-N -1 0 204.128 0.788 10 0 BCAERM O=C([O-])c1nccnc1NCC(F)F ZINC000148075082 345228518 /nfs/dbraw/zinc/22/85/18/345228518.db2.gz NLYLITRNHVUIFJ-UHFFFAOYSA-N -1 0 203.148 0.852 10 0 BCAERM O=C([O-])C1(CNC(=O)c2cnccn2)CC1 ZINC000168573330 345352088 /nfs/dbraw/zinc/35/20/88/345352088.db2.gz ZFIJFFRHRORCTC-UHFFFAOYSA-N -1 0 221.216 0.071 10 0 BCAERM CS(=O)(=O)C=C([O-])c1ccc(O)cc1 ZINC000054929952 345562885 /nfs/dbraw/zinc/56/28/85/345562885.db2.gz GXUYCMYIZAQEPE-UHFFFAOYSA-N -1 0 214.242 0.620 10 0 BCAERM Cc1cccc(C(=O)[O-])c1S(=O)(=O)N(C)C ZINC000071783195 537900507 /nfs/dbraw/zinc/90/05/07/537900507.db2.gz OTYBKEMMWIBKLI-UHFFFAOYSA-N -1 0 243.284 0.944 10 0 BCAERM CCOC(=O)C1=C([O-])c2ncccc2C1 ZINC000114771202 537901329 /nfs/dbraw/zinc/90/13/29/537901329.db2.gz WTQKKXYLLWGVST-QMMMGPOBSA-N -1 0 205.213 1.000 10 0 BCAERM CC[C@H](NCc1cc(C(=O)[O-])no1)C(=O)OC ZINC000304366306 537902177 /nfs/dbraw/zinc/90/21/77/537902177.db2.gz FJWUAEJYSBTOSV-ZETCQYMHSA-N -1 0 242.231 0.414 10 0 BCAERM O=c1cc(Cc2cccc(F)c2)[n-]nc1O ZINC000205764986 345757372 /nfs/dbraw/zinc/75/73/72/345757372.db2.gz CUPIWKUHGMMZRU-UHFFFAOYSA-N -1 0 220.203 0.793 10 0 BCAERM O=C([O-])[C@@H](O)[C@@H]1CCc2sccc2C1=O ZINC000034236466 345819692 /nfs/dbraw/zinc/81/96/92/345819692.db2.gz WJPLLFKXQOAWET-MUWHJKNJSA-N -1 0 226.253 0.939 10 0 BCAERM NC(=O)CC[C@H](Nc1cccc(O)c1)C(=O)[O-] ZINC000219670276 345859318 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C[C@H]1NC(=O)CC[C@H]1Nc1ccc(C(=O)[O-])cn1 ZINC000392854966 398335671 /nfs/dbraw/zinc/33/56/71/398335671.db2.gz AQRHPWJLGVQCJO-VXNVDRBHSA-N -1 0 249.270 0.859 10 0 BCAERM Cc1ccc(C)c(C(=O)N[C@H](CO)C(=O)[O-])c1 ZINC000019507874 178467575 /nfs/dbraw/zinc/46/75/75/178467575.db2.gz GDDRQBHZJRBGNR-SNVBAGLBSA-N -1 0 237.255 0.479 10 0 BCAERM CC(C)(C)OC(=O)NN1CC(C(=O)[O-])C1 ZINC000020286024 342980713 /nfs/dbraw/zinc/98/07/13/342980713.db2.gz GNQHSNHVWQKJLT-UHFFFAOYSA-N -1 0 216.237 0.443 10 0 BCAERM Cc1cc(-n2cc(C(=O)[O-])cn2)ncn1 ZINC000043299478 343040967 /nfs/dbraw/zinc/04/09/67/343040967.db2.gz WJHCXAACSLVPPS-UHFFFAOYSA-N -1 0 204.189 0.669 10 0 BCAERM C[C@H](O)C1CCN(C(=O)[C@H](C)C(=O)[O-])CC1 ZINC000235524524 343048007 /nfs/dbraw/zinc/04/80/07/343048007.db2.gz BKIXESTZPUGRSC-YUMQZZPRSA-N -1 0 229.276 0.327 10 0 BCAERM CC(C)(C)[C@H](O)CN1CCOC[C@@H]1C(=O)[O-] ZINC000076027957 343052346 /nfs/dbraw/zinc/05/23/46/343052346.db2.gz KUGGTLLGSWHTSW-RKDXNWHRSA-N -1 0 231.292 0.179 10 0 BCAERM Nc1nn2cc(Cl)cnc2c1C(=O)[O-] ZINC000144977779 343062720 /nfs/dbraw/zinc/06/27/20/343062720.db2.gz HTJFUIVQIDJTQZ-UHFFFAOYSA-N -1 0 212.596 0.663 10 0 BCAERM O=C([O-])[C@H]1C[C@@H](c2ccco2)CNC1=O ZINC000584880805 343081614 /nfs/dbraw/zinc/08/16/14/343081614.db2.gz FZKOQTGGQBTPFD-RQJHMYQMSA-N -1 0 209.201 0.584 10 0 BCAERM C[C@@H]1CC[C@H](CNC(=O)N(C)CC(=O)[O-])O1 ZINC000398196078 343086294 /nfs/dbraw/zinc/08/62/94/343086294.db2.gz ZGMPGTAFJOXVOR-HTQZYQBOSA-N -1 0 230.264 0.280 10 0 BCAERM O=C1[N-]S(=O)(=O)c2ccc(F)cc2N1 ZINC000238621384 343076703 /nfs/dbraw/zinc/07/67/03/343076703.db2.gz OMTQATYHUSFNOQ-UHFFFAOYSA-N -1 0 216.193 0.650 10 0 BCAERM CO[C@H]1CCCCN(CC(=O)[O-])C1=O ZINC000307574904 343077444 /nfs/dbraw/zinc/07/74/44/343077444.db2.gz ISYSCSBKYZLJOI-ZETCQYMHSA-N -1 0 201.222 0.099 10 0 BCAERM CC(C)(CC(=O)[O-])NC(=O)N1CCSCC1 ZINC000082771273 362151499 /nfs/dbraw/zinc/15/14/99/362151499.db2.gz FDBZTAVGZNKESQ-UHFFFAOYSA-N -1 0 246.332 0.998 10 0 BCAERM COc1ccc([O-])c(-c2nc(N)nc(N)n2)c1 ZINC000036387975 343317309 /nfs/dbraw/zinc/31/73/09/343317309.db2.gz OQGZVJIFCDXDFS-UHFFFAOYSA-N -1 0 233.231 0.417 10 0 in-vitro BCAERM O=S(=O)([N-]c1ncno1)c1ccccc1 ZINC000039121804 343385966 /nfs/dbraw/zinc/38/59/66/343385966.db2.gz WWLHTCDDCGWOAL-UHFFFAOYSA-N -1 0 225.229 0.870 10 0 BCAERM CCc1nc(C)c(O)c(C(N)=O)c1C(=O)[O-] ZINC000039136279 343386371 /nfs/dbraw/zinc/38/63/71/343386371.db2.gz PSCZENYAMBWONI-UHFFFAOYSA-N -1 0 224.216 0.455 10 0 BCAERM O=C([O-])c1ccc2c(c1)=N[C@H](c1ccncc1)N=2 ZINC000039564241 343390343 /nfs/dbraw/zinc/39/03/43/343390343.db2.gz XAYXGBQOFJFJQM-GFCCVEGCSA-N -1 0 239.234 0.731 10 0 BCAERM CCS(=O)(=O)NC1(CC(=O)[O-])CCCC1 ZINC000082771004 343466746 /nfs/dbraw/zinc/46/67/46/343466746.db2.gz NFDXHMDKLWDDDK-UHFFFAOYSA-N -1 0 235.305 0.713 10 0 BCAERM O=C([O-])c1nc2c(cc1Cl)CC(=O)N2 ZINC000044713367 343512682 /nfs/dbraw/zinc/51/26/82/343512682.db2.gz CWNKRIPIGRTZKK-UHFFFAOYSA-N -1 0 212.592 0.928 10 0 BCAERM Nc1ccccc1[C@@H]1CN(C(=O)[O-])CCN1 ZINC000616632400 343528029 /nfs/dbraw/zinc/52/80/29/343528029.db2.gz OFMZDHJYEXOMSH-JTQLQIEISA-N -1 0 221.260 0.893 10 0 BCAERM O=C([O-])N1CCOCC[C@@H]1c1ncccn1 ZINC000616659366 343532465 /nfs/dbraw/zinc/53/24/65/343532465.db2.gz QEESPOACZCZMTC-MRVPVSSYSA-N -1 0 223.232 0.918 10 0 BCAERM O=C([O-])N1CCOCC[C@@H]1c1ncc[nH]1 ZINC000616660308 343532638 /nfs/dbraw/zinc/53/26/38/343532638.db2.gz WDZAFJGMAUSYRQ-SSDOTTSWSA-N -1 0 211.221 0.851 10 0 BCAERM O=C([O-])N1CCOC[C@H](c2ncco2)C1 ZINC000616660315 343532822 /nfs/dbraw/zinc/53/28/22/343532822.db2.gz VMECIOZHKAKMDS-SSDOTTSWSA-N -1 0 212.205 0.768 10 0 BCAERM C[C@H](Nc1ccc(C(=O)[O-])cc1)C(N)=O ZINC000050913117 343619937 /nfs/dbraw/zinc/61/99/37/343619937.db2.gz SXXUORPJRNZMSZ-LURJTMIESA-N -1 0 208.217 0.671 10 0 BCAERM O=C([O-])c1ccc(=O)n(CC2(O)CC2)c1 ZINC000205730089 343646563 /nfs/dbraw/zinc/64/65/63/343646563.db2.gz ANBUJUZYQIVMFQ-UHFFFAOYSA-N -1 0 209.201 0.071 10 0 BCAERM C[C@]1(C(=O)[O-])CCN(C(=O)NC2CC2)C1 ZINC000062922458 343746198 /nfs/dbraw/zinc/74/61/98/343746198.db2.gz GUCNLDCMERFZFC-JTQLQIEISA-N -1 0 212.249 0.655 10 0 BCAERM C[C@H]([C@H](C)C(=O)[O-])N1C(=O)C[C@@H](C)C1=O ZINC000221736565 346987270 /nfs/dbraw/zinc/98/72/70/346987270.db2.gz ICHZNTSKMUASDQ-DSYKOEDSSA-N -1 0 213.233 0.491 10 0 BCAERM CC[C@]1(C(=O)[O-])CCCN1C(=O)NC ZINC000215436121 349880560 /nfs/dbraw/zinc/88/05/60/349880560.db2.gz BIEOHRSCFZEJNZ-SECBINFHSA-N -1 0 200.238 0.655 10 0 BCAERM CCCCn1c(=O)[nH]c([O-])c(F)c1=O ZINC000159072079 347009192 /nfs/dbraw/zinc/00/91/92/347009192.db2.gz WTAUWXOQHHPTFT-UHFFFAOYSA-N -1 0 202.185 0.181 10 0 BCAERM Nc1cc(Br)cnc1NCC(=O)[O-] ZINC000036226280 343972837 /nfs/dbraw/zinc/97/28/37/343972837.db2.gz FMTKZODNNXJPIR-UHFFFAOYSA-N -1 0 246.064 0.923 10 0 BCAERM CC(C)(C)CS(=O)(=O)[N-]c1nc[nH]n1 ZINC000070712580 343954856 /nfs/dbraw/zinc/95/48/56/343954856.db2.gz JTFKXHDGXBTNBI-UHFFFAOYSA-N -1 0 218.282 0.593 10 0 BCAERM C[C@@H](NC(=O)C(=O)[O-])c1nccs1 ZINC000070734413 343954861 /nfs/dbraw/zinc/95/48/61/343954861.db2.gz IXPRXKRDQYVWCL-SCSAIBSYSA-N -1 0 200.219 0.405 10 0 BCAERM C[C@]1(C(=O)[O-])CC[N@H+](Cc2ncno2)C1 ZINC000070798249 343955820 /nfs/dbraw/zinc/95/58/20/343955820.db2.gz UXCGOULMNCEXRO-VIFPVBQESA-N -1 0 211.221 0.366 10 0 BCAERM O=c1[nH][nH]c(=S)n1[C@H]1CCCOC1 ZINC000071024430 343959442 /nfs/dbraw/zinc/95/94/42/343959442.db2.gz ITZLMHXWQZFGIR-YFKPBYRVSA-N -1 0 201.251 0.585 10 0 BCAERM C/C=C/CNC(=O)N(C)CCC(=O)[O-] ZINC000384781083 344133201 /nfs/dbraw/zinc/13/32/01/344133201.db2.gz UCKQXLLPELGKPQ-ONEGZZNKSA-N -1 0 200.238 0.679 10 0 BCAERM COC1CC2(C1)N[C@H](C(=O)[O-])CCS2 ZINC000234680392 344188813 /nfs/dbraw/zinc/18/88/13/344188813.db2.gz UHMGIHGJZGTTGT-CRMOQAEOSA-N -1 0 217.290 0.671 10 0 BCAERM O=C([O-])/C=C/C(=O)N[C@H]1CCCSC1 ZINC000135385956 344247538 /nfs/dbraw/zinc/24/75/38/344247538.db2.gz MLFZITSODNOXAU-SDLBARTOSA-N -1 0 215.274 0.639 10 0 BCAERM C[C@@H]1CN(C(=O)/C=C/C(=O)[O-])CCS1 ZINC000135386959 344248657 /nfs/dbraw/zinc/24/86/57/344248657.db2.gz QFWSCWAEXVAOAZ-TYWZFMJISA-N -1 0 215.274 0.591 10 0 BCAERM COCC(C)(C)c1nc(C(=O)[O-])cc(=O)[nH]1 ZINC000395378808 344249822 /nfs/dbraw/zinc/24/98/22/344249822.db2.gz BJNAYWPIXOSOIU-UHFFFAOYSA-N -1 0 226.232 0.804 10 0 BCAERM CC1(NC(=O)NC(=O)/C=C/C(=O)[O-])CC1 ZINC000135375688 344242522 /nfs/dbraw/zinc/24/25/22/344242522.db2.gz VRJTYLROQSIZER-NSCUHMNNSA-N -1 0 212.205 0.006 10 0 BCAERM COC(=O)c1cc([O-])c(C=O)cc1C#N ZINC000396136130 344613163 /nfs/dbraw/zinc/61/31/63/344613163.db2.gz KJNGUMTXXQGMSP-UHFFFAOYSA-N -1 0 205.169 0.863 10 0 BCAERM N#Cc1cc(CC(=O)[O-])c(F)cc1CO ZINC000396142559 344616312 /nfs/dbraw/zinc/61/63/12/344616312.db2.gz IQOUKZKGKDMWOS-UHFFFAOYSA-N -1 0 209.176 0.817 10 0 BCAERM N#Cc1cc(C(=O)[O-])c([N+](=O)[O-])cc1CO ZINC000396143666 344617022 /nfs/dbraw/zinc/61/70/22/344617022.db2.gz NGMCYNBTDSDFFT-UHFFFAOYSA-N -1 0 222.156 0.657 10 0 BCAERM N#Cc1ccc([N+](=O)[O-])c(CO)c1C(=O)[O-] ZINC000396143630 344617064 /nfs/dbraw/zinc/61/70/64/344617064.db2.gz MVTZNFLLVUIXAY-UHFFFAOYSA-N -1 0 222.156 0.657 10 0 BCAERM N#Cc1c(F)ccc(CC(=O)[O-])c1CO ZINC000396143387 344617229 /nfs/dbraw/zinc/61/72/29/344617229.db2.gz MMAVWBORWQXQMA-UHFFFAOYSA-N -1 0 209.176 0.817 10 0 BCAERM N#Cc1cc(F)c(F)c([C@@H](O)C(=O)[O-])c1 ZINC000396144031 344617526 /nfs/dbraw/zinc/61/75/26/344617526.db2.gz NXIKAMOYOZCTCP-MRVPVSSYSA-N -1 0 213.139 0.954 10 0 BCAERM N#Cc1cc(O)c(CC(=O)[O-])c(C=O)c1 ZINC000396144526 344617936 /nfs/dbraw/zinc/61/79/36/344617936.db2.gz DESADPXUURLQGF-UHFFFAOYSA-N -1 0 205.169 0.703 10 0 BCAERM Cc1nc([N-]S(=O)(=O)CC2CC2)n[nH]1 ZINC000127858247 344666181 /nfs/dbraw/zinc/66/61/81/344666181.db2.gz ZZLTYOCQPBCFHS-UHFFFAOYSA-N -1 0 216.266 0.265 10 0 BCAERM Cc1nc([N-]S(=O)(=O)CC(C)C)n[nH]1 ZINC000127869661 344670171 /nfs/dbraw/zinc/67/01/71/344670171.db2.gz NAYDTVBBQOFDFJ-UHFFFAOYSA-N -1 0 218.282 0.511 10 0 BCAERM N#Cc1cc(CO)cc(CC(=O)[O-])c1F ZINC000396147236 344621156 /nfs/dbraw/zinc/62/11/56/344621156.db2.gz XVAZGWDDADOIPZ-UHFFFAOYSA-N -1 0 209.176 0.817 10 0 BCAERM Cc1cc(CC(=O)[O-])cc(C#N)c1CO ZINC000396151021 344623777 /nfs/dbraw/zinc/62/37/77/344623777.db2.gz BEUAIBMOVQEHJI-UHFFFAOYSA-N -1 0 205.213 0.986 10 0 BCAERM Cc1c(CO)ccc(CC(=O)[O-])c1C#N ZINC000396168651 344630543 /nfs/dbraw/zinc/63/05/43/344630543.db2.gz XMUXVNLJPCFTGW-UHFFFAOYSA-N -1 0 205.213 0.986 10 0 BCAERM COC(=O)Cc1ccc(C#N)c([O-])c1C=O ZINC000396158372 344631998 /nfs/dbraw/zinc/63/19/98/344631998.db2.gz JWMZRGHSHSMCLS-UHFFFAOYSA-N -1 0 219.196 0.792 10 0 BCAERM CO[C@H]1CCC[C@@H]1n1nn[n-]c1=S ZINC000050375903 344679109 /nfs/dbraw/zinc/67/91/09/344679109.db2.gz PPIQIWAEJQSLLY-WDSKDSINSA-N -1 0 200.267 0.702 10 0 BCAERM COC(=O)Cc1cc([O-])c(C=O)cc1C#N ZINC000396163791 344635066 /nfs/dbraw/zinc/63/50/66/344635066.db2.gz RXZZCAMFVNKADV-UHFFFAOYSA-N -1 0 219.196 0.792 10 0 BCAERM N#Cc1ccc([N+](=O)[O-])c(C(=O)[O-])c1C=O ZINC000396165431 344635916 /nfs/dbraw/zinc/63/59/16/344635916.db2.gz VHEUAGBOGIBVCU-UHFFFAOYSA-N -1 0 220.140 0.977 10 0 BCAERM N#Cc1ccc(F)c(F)c1[C@H](O)C(=O)[O-] ZINC000396166457 344636315 /nfs/dbraw/zinc/63/63/15/344636315.db2.gz WSPKCUAVVYRIKF-QMMMGPOBSA-N -1 0 213.139 0.954 10 0 BCAERM Cc1cc(CO)c(C#N)cc1CC(=O)[O-] ZINC000396166956 344636430 /nfs/dbraw/zinc/63/64/30/344636430.db2.gz UUDQVEJKDIJTNU-UHFFFAOYSA-N -1 0 205.213 0.986 10 0 BCAERM O=C([O-])c1ccnnc1N1CC=CCC1 ZINC000166289238 344842672 /nfs/dbraw/zinc/84/26/72/344842672.db2.gz HBVWDJPIOGAFOM-UHFFFAOYSA-N -1 0 205.217 0.941 10 0 BCAERM C=CCO[C@H](C)[C@H](NC(=O)OC)C(=O)[O-] ZINC000114732314 344962128 /nfs/dbraw/zinc/96/21/28/344962128.db2.gz KYFGZQXPHRYFSL-RQJHMYQMSA-N -1 0 217.221 0.387 10 0 BCAERM O=C([O-])c1nnn2c1[nH]c(=O)c1cc(F)ccc12 ZINC000011730320 344984692 /nfs/dbraw/zinc/98/46/92/344984692.db2.gz FOHHNVLBRFUTTF-UHFFFAOYSA-N -1 0 248.173 0.408 10 0 BCAERM CS(=O)(=O)[C@@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000011920583 345071245 /nfs/dbraw/zinc/07/12/45/345071245.db2.gz KLWDKSKWEGYMKV-RNFRBKRXSA-N -1 0 206.263 0.674 10 0 BCAERM NC(=S)NC1CCC(C(=O)[O-])CC1 ZINC000238572719 345080483 /nfs/dbraw/zinc/08/04/83/345080483.db2.gz LMFVUMHQKBXCSD-UHFFFAOYSA-N -1 0 202.279 0.463 10 0 BCAERM O=C([O-])c1cc(Br)cnn1 ZINC000238627115 345097852 /nfs/dbraw/zinc/09/78/52/345097852.db2.gz GVYJXHPHEMTKMK-UHFFFAOYSA-N -1 0 202.995 0.937 10 0 BCAERM O=C([O-])c1noc(CCc2ccccn2)n1 ZINC000720861867 537888833 /nfs/dbraw/zinc/88/88/33/537888833.db2.gz SMPVBDFKBWZMAN-UHFFFAOYSA-N -1 0 219.200 0.948 10 0 BCAERM S=c1[n-]nnn1CC[C@@H]1CCCO1 ZINC000044510491 345103605 /nfs/dbraw/zinc/10/36/05/345103605.db2.gz DFRWCMPEIXJDOY-LURJTMIESA-N -1 0 200.267 0.531 10 0 BCAERM CCO[C@@]1(c2nc(C(=O)[O-])no2)CCOC1 ZINC000402092988 537889924 /nfs/dbraw/zinc/88/99/24/537889924.db2.gz UXCRJHAZZGDLTP-VIFPVBQESA-N -1 0 228.204 0.420 10 0 BCAERM O=C([O-])c1noc(CCc2cccnc2)n1 ZINC000720860063 537890531 /nfs/dbraw/zinc/89/05/31/537890531.db2.gz DLGSMJYRNPBVGK-UHFFFAOYSA-N -1 0 219.200 0.948 10 0 BCAERM CCOC(=O)C=C([O-])c1cn(CC)nn1 ZINC000715858169 537892700 /nfs/dbraw/zinc/89/27/00/537892700.db2.gz KNDLNQLMESAWOZ-UHFFFAOYSA-N -1 0 211.221 0.434 10 0 BCAERM COC(=O)N1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)[O-] ZINC000229033398 345429870 /nfs/dbraw/zinc/42/98/70/345429870.db2.gz SKBJCDKGYJLNBQ-XLPZGREQSA-N -1 0 213.233 0.938 10 0 BCAERM O=C([O-])CC(=O)Nc1nnc(C2CC2)o1 ZINC000050918946 345622617 /nfs/dbraw/zinc/62/26/17/345622617.db2.gz PPEQEYZYBJOPOR-UHFFFAOYSA-N -1 0 211.177 0.360 10 0 BCAERM CC1(C)CN(C(=O)CC(=O)[O-])CCO1 ZINC000050913893 345629801 /nfs/dbraw/zinc/62/98/01/345629801.db2.gz KWOFFISYRFKUOE-UHFFFAOYSA-N -1 0 201.222 0.099 10 0 BCAERM Cc1[nH]nc(-c2nc(C(=O)[O-])no2)c1C ZINC000716675485 537902316 /nfs/dbraw/zinc/90/23/16/537902316.db2.gz ROFQJBYXOCOPRX-UHFFFAOYSA-N -1 0 208.177 0.775 10 0 BCAERM C[C@@H]1NC(=O)[C@@H](C(=O)[O-])[C@H]1c1ccccc1 ZINC000196294082 345757186 /nfs/dbraw/zinc/75/71/86/345757186.db2.gz FPUIMUBIGILNNL-SFGNSQDASA-N -1 0 219.240 0.989 10 0 BCAERM O=C1[N-]S(=O)(=O)c2c(F)cc(F)cc2N1 ZINC000150335445 345757248 /nfs/dbraw/zinc/75/72/48/345757248.db2.gz QQLNDYVTCBHQLC-UHFFFAOYSA-N -1 0 234.183 0.789 10 0 BCAERM COC[C@@H](C(=O)[O-])N1CCC(F)(F)C1 ZINC000206136524 345757329 /nfs/dbraw/zinc/75/73/29/345757329.db2.gz WTBVRYPZNRJPSE-LURJTMIESA-N -1 0 209.192 0.427 10 0 BCAERM CC(C)n1cc(-n2nn[n-]c2=S)cn1 ZINC000061683893 345823107 /nfs/dbraw/zinc/82/31/07/345823107.db2.gz CUVJHGNTVKEXGY-UHFFFAOYSA-N -1 0 210.266 0.728 10 0 BCAERM C[C@]1(n2nn[n-]c2=S)CCCOC1 ZINC000235731933 345817003 /nfs/dbraw/zinc/81/70/03/345817003.db2.gz QSNMDYALLUGKBN-ZETCQYMHSA-N -1 0 200.267 0.487 10 0 BCAERM Cc1cc(CNC(=O)[C@H]2C[C@@H]2C(=O)[O-])n(C)n1 ZINC000390372691 345773178 /nfs/dbraw/zinc/77/31/78/345773178.db2.gz QVANAGAZXCOODM-IUCAKERBSA-N -1 0 237.259 0.065 10 0 BCAERM O=C([O-])CCCNC(=O)N1CCCC1=O ZINC000218436168 345852131 /nfs/dbraw/zinc/85/21/31/345852131.db2.gz WWTZKPFZCWPQEM-UHFFFAOYSA-N -1 0 214.221 0.183 10 0 BCAERM Cn1c(=O)oc2cc(CC(=O)[O-])ccc21 ZINC000034552185 345831591 /nfs/dbraw/zinc/83/15/91/345831591.db2.gz NPTGGTNDIVBPMB-UHFFFAOYSA-N -1 0 207.185 0.759 10 0 BCAERM COC(=O)CCOCCOCCC(=O)[O-] ZINC000145816889 345944212 /nfs/dbraw/zinc/94/42/12/345944212.db2.gz QNHNJMBVDKGEEJ-UHFFFAOYSA-N -1 0 220.221 0.057 10 0 BCAERM Cc1cc(Cl)nc([N-]S(C)(=O)=O)n1 ZINC000235845889 345947325 /nfs/dbraw/zinc/94/73/25/345947325.db2.gz JMKBZAGOFXFNKP-UHFFFAOYSA-N -1 0 221.669 0.810 10 0 BCAERM Cc1ccc(-c2n[nH]nc2C(=O)[O-])nn1 ZINC000075614334 537928973 /nfs/dbraw/zinc/92/89/73/537928973.db2.gz ZWECXJHXVGKYOE-UHFFFAOYSA-N -1 0 205.177 0.268 10 0 BCAERM O=C([O-])C[N@@H+]1CC[C@]2(CC[C@@H](C(=O)[O-])C2)C1 ZINC000095078199 346022128 /nfs/dbraw/zinc/02/21/28/346022128.db2.gz DCLIAMKPPYMOSM-KCJUWKMLSA-N -1 0 227.260 0.648 10 0 BCAERM c1cn2cc(Cc3nnn[n-]3)nc2s1 ZINC000148786431 346049663 /nfs/dbraw/zinc/04/96/63/346049663.db2.gz RJMBWILEJLNZOD-UHFFFAOYSA-N -1 0 206.234 0.500 10 0 BCAERM COc1ccc2[nH]c(=O)c(C(=O)[O-])c-2[nH]1 ZINC000096321375 346112994 /nfs/dbraw/zinc/11/29/94/346112994.db2.gz ASROTSFIOBXNDI-ZCFIWIBFSA-N -1 0 208.173 0.211 10 0 BCAERM Cc1ccc2nnc(CCCC(=O)[O-])n2n1 ZINC000058021701 178986498 /nfs/dbraw/zinc/98/64/98/178986498.db2.gz VTJXJRZQFGEAMP-UHFFFAOYSA-N -1 0 220.232 0.840 10 0 BCAERM Cc1ncnc(N2CC(C(=O)[O-])C2)c1F ZINC000235950204 346174163 /nfs/dbraw/zinc/17/41/63/346174163.db2.gz TVPJSKMWRZTLHO-UHFFFAOYSA-N -1 0 211.196 0.445 10 0 BCAERM Nc1nccnc1S[C@H](F)C(=O)[O-] ZINC000236358732 346229740 /nfs/dbraw/zinc/22/97/40/346229740.db2.gz RMCRXZFGMIDEBK-VKHMYHEASA-N -1 0 203.198 0.531 10 0 BCAERM NS(=O)(=O)Nc1ccc(C(=O)[O-])s1 ZINC000167416937 346245938 /nfs/dbraw/zinc/24/59/38/346245938.db2.gz HDIYYZNCABCYJK-UHFFFAOYSA-N -1 0 222.247 0.062 10 0 BCAERM Cc1cc(NS(N)(=O)=O)ccc1C(=O)[O-] ZINC000167425256 346247371 /nfs/dbraw/zinc/24/73/71/346247371.db2.gz YWULPTZOKOAPLO-UHFFFAOYSA-N -1 0 230.245 0.309 10 0 BCAERM O=S(=O)([O-])[C@H](O)c1cc(O)cc(F)c1 ZINC000236581358 346254328 /nfs/dbraw/zinc/25/43/28/346254328.db2.gz 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IBCVKVLBJSKGLY-QMMMGPOBSA-N -1 0 226.619 0.637 10 0 BCAERM O=C([O-])C1(CN2CCCNC2=O)CCC1 ZINC000168425688 346735362 /nfs/dbraw/zinc/73/53/62/346735362.db2.gz WNPBBDRNTVXIDS-UHFFFAOYSA-N -1 0 212.249 0.657 10 0 BCAERM C[C@H](C(=O)[O-])N(C)C(=O)Cc1cccc(N)c1 ZINC000087846001 362797597 /nfs/dbraw/zinc/79/75/97/362797597.db2.gz MJIJISZREUQWJX-MRVPVSSYSA-N -1 0 236.271 0.743 10 0 BCAERM CN(c1ncns1)[C@H]1COC[C@H]1C(=O)[O-] ZINC000250552142 362809703 /nfs/dbraw/zinc/80/97/03/362809703.db2.gz AKJQVCKOJZDVLH-RITPCOANSA-N -1 0 229.261 0.074 10 0 BCAERM O=C([O-])c1ncoc1[C@H]1CSCN1 ZINC000616568531 347447528 /nfs/dbraw/zinc/44/75/28/347447528.db2.gz JZPHIZFJJFPSCX-SCSAIBSYSA-N -1 0 200.219 0.708 10 0 BCAERM Cn1cc(Cn2cc(C(=O)[O-])cn2)cn1 ZINC000036777923 347463648 /nfs/dbraw/zinc/46/36/48/347463648.db2.gz WKJQOYUKQYOEFR-UHFFFAOYSA-N -1 0 206.205 0.363 10 0 BCAERM Cc1ccccc1C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000021957811 179248299 /nfs/dbraw/zinc/24/82/99/179248299.db2.gz BMTHNUKFAWJQIN-ONGXEEELSA-N -1 0 249.266 0.655 10 0 BCAERM Cc1ccccc1C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000021957807 179248487 /nfs/dbraw/zinc/24/84/87/179248487.db2.gz BMTHNUKFAWJQIN-MWLCHTKSSA-N -1 0 249.266 0.655 10 0 BCAERM O=C([O-])c1cnc([C@H]2CCS(=O)(=O)C2)s1 ZINC000149841928 347533928 /nfs/dbraw/zinc/53/39/28/347533928.db2.gz YYHPWWWQRTTYJM-YFKPBYRVSA-N -1 0 247.297 0.743 10 0 BCAERM CN(C)Nc1cc(C(=O)[O-])c(N)cc1F ZINC000149946907 347573771 /nfs/dbraw/zinc/57/37/71/347573771.db2.gz KMNAYAGDMWQTPC-UHFFFAOYSA-N -1 0 213.212 0.995 10 0 BCAERM O=c1ccc(=O)n(Cc2nnsc2Cl)[n-]1 ZINC000036820300 347823556 /nfs/dbraw/zinc/82/35/56/347823556.db2.gz PSJBQTKGRKCRFM-UHFFFAOYSA-N -1 0 244.663 0.502 10 0 BCAERM CCCc1ncn(CC)c(=O)c1C(=O)[O-] ZINC000725243603 537994194 /nfs/dbraw/zinc/99/41/94/537994194.db2.gz WGQPXXVXBVOXGF-UHFFFAOYSA-N -1 0 210.233 0.914 10 0 BCAERM O=C([O-])c1ccc(O)c(N2CCOCC2=O)c1 ZINC000725244199 537995525 /nfs/dbraw/zinc/99/55/25/537995525.db2.gz JODRZZINYSPHBA-UHFFFAOYSA-N -1 0 237.211 0.454 10 0 BCAERM C[S@@](=O)Nc1ccc(C(=O)[O-])c(O)c1 ZINC000307385256 352536566 /nfs/dbraw/zinc/53/65/66/352536566.db2.gz JZLMNHCLRCEGLF-CQSZACIVSA-N -1 0 215.230 0.796 10 0 BCAERM CC1=CC2=NC(=O)C[C@H](C(=O)[O-])N2C=C1 ZINC000026509550 187391516 /nfs/dbraw/zinc/39/15/16/187391516.db2.gz FWORWDUMTNZCQJ-SSDOTTSWSA-N -1 0 206.201 0.544 10 0 BCAERM CC(=O)c1ccc([O-])c(N2CCOCC2=O)c1 ZINC000725245872 538004099 /nfs/dbraw/zinc/00/40/99/538004099.db2.gz MBSXWOFCDHQCAY-UHFFFAOYSA-N -1 0 235.239 0.958 10 0 BCAERM C[C@H](C(=O)[O-])n1nc(N)nc1Br ZINC000725247426 538011119 /nfs/dbraw/zinc/01/11/19/538011119.db2.gz VVUCSBQEMMZBIP-UWTATZPHSA-N -1 0 235.041 0.268 10 0 BCAERM COc1cccc2c1[C@]1(C[C@@H]1C(=O)[O-])C(=O)N2 ZINC000725246970 538010780 /nfs/dbraw/zinc/01/07/80/538010780.db2.gz BUIMRGFYWUILOH-SREIQFSDSA-N -1 0 233.223 0.990 10 0 BCAERM O=C([O-])c1nnc([C@H]2CCSC2)o1 ZINC000159304527 350001122 /nfs/dbraw/zinc/00/11/22/350001122.db2.gz CSWJBYFPLLYJOR-BYPYZUCNSA-N -1 0 200.219 0.988 10 0 BCAERM C[C@@]1(C(=O)[O-])CCN(S(=O)(=O)C(F)F)C1 ZINC000062924508 348981975 /nfs/dbraw/zinc/98/19/75/348981975.db2.gz BDZXOAJQPXFQKR-SSDOTTSWSA-N -1 0 243.231 0.335 10 0 BCAERM CC(=O)NCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000019515444 187417638 /nfs/dbraw/zinc/41/76/38/187417638.db2.gz ACCAIAFISAYZGV-UHFFFAOYSA-N -1 0 236.227 0.459 10 0 BCAERM Nc1cn(Cc2cscn2)nc1C(=O)[O-] ZINC000725250008 538022338 /nfs/dbraw/zinc/02/23/38/538022338.db2.gz PYANNMJEOZNVQJ-UHFFFAOYSA-N -1 0 224.245 0.668 10 0 BCAERM COCc1nc(C(=O)[O-])c(N(C)C)o1 ZINC000616574085 349076389 /nfs/dbraw/zinc/07/63/89/349076389.db2.gz OOFCMXBUERLQSV-UHFFFAOYSA-N -1 0 200.194 0.585 10 0 BCAERM COCc1nc(C(=O)[O-])c(N2CCOCC2)o1 ZINC000616574776 349081391 /nfs/dbraw/zinc/08/13/91/349081391.db2.gz XTDWPJXHBODREJ-UHFFFAOYSA-N -1 0 242.231 0.356 10 0 BCAERM C[C@H](CN(C)C(=O)N[C@@H]1CO[C@H](C)C1)C(=O)[O-] ZINC000402015678 349146392 /nfs/dbraw/zinc/14/63/92/349146392.db2.gz CNWLJDZZGJTKMU-HLTSFMKQSA-N -1 0 244.291 0.526 10 0 BCAERM CC1=CCCN(C(=O)N[C@H](C)C(=O)[O-])C1 ZINC000230868262 349294742 /nfs/dbraw/zinc/29/47/42/349294742.db2.gz QCRNMJMLFOSHAD-MRVPVSSYSA-N -1 0 212.249 0.821 10 0 BCAERM O=C([O-])CNC(=O)c1c(F)cccc1[N+](=O)[O-] ZINC000216808095 350016695 /nfs/dbraw/zinc/01/66/95/350016695.db2.gz HFNKODUUCUPYHO-UHFFFAOYSA-N -1 0 242.162 0.548 10 0 BCAERM O=C([O-])c1noc([C@@H]2C[C@H]3CC[C@@H]2O3)n1 ZINC000725254485 538047038 /nfs/dbraw/zinc/04/70/38/538047038.db2.gz BZMOHTVBKVPRLM-PBXRRBTRSA-N -1 0 210.189 0.803 10 0 BCAERM CC#C[C@H](C)Oc1cnc(C(=O)[O-])cn1 ZINC000218272834 350088211 /nfs/dbraw/zinc/08/82/11/350088211.db2.gz REHBLWNAZMWOIG-ZETCQYMHSA-N -1 0 206.201 0.965 10 0 BCAERM Cc1nc([C@H]2CCOC2)[nH]c(=O)c1C(=O)[O-] ZINC000048626961 180056980 /nfs/dbraw/zinc/05/69/80/180056980.db2.gz ZUMMEZTYLTXSFB-LURJTMIESA-N -1 0 224.216 0.280 10 0 BCAERM Cc1nc([C@H]2CCCO2)[nH]c(=O)c1C(=O)[O-] ZINC000019441000 180058441 /nfs/dbraw/zinc/05/84/41/180058441.db2.gz NJKYMNCVRFVTSV-ZCFIWIBFSA-N -1 0 224.216 0.628 10 0 BCAERM Cc1nc2nc(C)c3c(ccn([O-])c3=O)n2n1 ZINC000072416027 180114958 /nfs/dbraw/zinc/11/49/58/180114958.db2.gz OCWYMESDEXPPPR-UHFFFAOYSA-N -1 0 231.215 0.293 10 0 BCAERM COc1nn2c([n-]1)nc(=O)cc2-c1ccnn1C ZINC000725257288 538064917 /nfs/dbraw/zinc/06/49/17/538064917.db2.gz JPHZTLJPYAHPLC-UHFFFAOYSA-N -1 0 246.230 0.239 10 0 BCAERM Cc1nc2nnnn2c(C)c1[C@@H](C)C(=O)[O-] ZINC000050289383 180115305 /nfs/dbraw/zinc/11/53/05/180115305.db2.gz CIQMBSPUEALKNW-SCSAIBSYSA-N -1 0 221.220 0.324 10 0 BCAERM Cc1nc2ncnn2c(C)c1[C@H](C)C(=O)[O-] ZINC000050289374 180115670 /nfs/dbraw/zinc/11/56/70/180115670.db2.gz XXIMLPKQCAPDPE-YFKPBYRVSA-N -1 0 220.232 0.929 10 0 BCAERM Cc1nc[nH]c1CN[C@H](C)c1nn[n-]n1 ZINC000054797375 180121416 /nfs/dbraw/zinc/12/14/16/180121416.db2.gz LXPGJLURUVDVPE-ZCFIWIBFSA-N -1 0 207.241 0.082 10 0 BCAERM CO[C@@H](C)C([O-])=C1C(=O)CCCCC1=O ZINC000725257737 538067029 /nfs/dbraw/zinc/06/70/29/538067029.db2.gz WSKDPLGGZNEFRV-ZETCQYMHSA-N -1 0 212.245 0.919 10 0 BCAERM 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/nfs/dbraw/zinc/81/69/64/487816964.db2.gz JUPPZTDJILSGGX-HRDYMLBCSA-N -1 0 244.291 0.404 10 0 BCAERM C[C@H](C(=O)[O-])C(=O)N[C@@H]1CCO[C@H]1C ZINC000253247596 487858942 /nfs/dbraw/zinc/85/89/42/487858942.db2.gz SXWJSDKOXBIOJF-LYFYHCNISA-N -1 0 201.222 0.001 10 0 BCAERM C[C@H]1CN(c2ncncc2C(=O)[O-])C[C@H](C)O1 ZINC000304146618 487873388 /nfs/dbraw/zinc/87/33/88/487873388.db2.gz DYODZCKQNIPFNM-YUMQZZPRSA-N -1 0 237.259 0.788 10 0 BCAERM C[C@@H](O)C1CCN(C(=O)C(C)(C)C(=O)[O-])CC1 ZINC000235231845 487937329 /nfs/dbraw/zinc/93/73/29/487937329.db2.gz PQEOPIVSFMTOHX-MRVPVSSYSA-N -1 0 243.303 0.717 10 0 BCAERM O=C([O-])c1coc(N2CC[C@@H](CCO)C2)n1 ZINC000159699122 323044094 /nfs/dbraw/zinc/04/40/94/323044094.db2.gz RYJRSZAGOSPSGG-ZETCQYMHSA-N -1 0 226.232 0.582 10 0 BCAERM C[C@H]1[C@H](C(=O)[O-])CCCN1S(C)(=O)=O ZINC000307362618 323178088 /nfs/dbraw/zinc/17/80/88/323178088.db2.gz GJXOLQIFKDGWPD-NKWVEPMBSA-N -1 0 221.278 0.131 10 0 BCAERM CCOC(=O)[C@]1(C(=O)[O-])CCCOC1 ZINC000536949906 323951989 /nfs/dbraw/zinc/95/19/89/323951989.db2.gz HKFVJELOYJZVMB-SECBINFHSA-N -1 0 202.206 0.431 10 0 BCAERM O=C([O-])C1CN(C(=O)Nc2cnns2)C1 ZINC000166390070 488079142 /nfs/dbraw/zinc/07/91/42/488079142.db2.gz IIGOBUGFEHPBSC-UHFFFAOYSA-N -1 0 228.233 0.086 10 0 BCAERM C[C@@H]1CCCCN1C(=O)NC[C@H](O)C(=O)[O-] ZINC000085227629 488141096 /nfs/dbraw/zinc/14/10/96/488141096.db2.gz QOJHXPBPTOHAES-SFYZADRCSA-N -1 0 230.264 0.016 10 0 BCAERM C[C@@H](CNC(=O)Nc1cncnc1)C(=O)[O-] ZINC000232091723 487511375 /nfs/dbraw/zinc/51/13/75/487511375.db2.gz KHWVDZRQRPBELD-LURJTMIESA-N -1 0 224.220 0.319 10 0 BCAERM C[C@@H]1OCC[C@H]1NC(=O)C1(C(=O)[O-])CCC1 ZINC000134586691 487521297 /nfs/dbraw/zinc/52/12/97/487521297.db2.gz ZQCVCQGWYDTKPH-JGVFFNPUSA-N -1 0 227.260 0.535 10 0 BCAERM C[C@@H]1C[C@H](C(=O)N2CCC[C@H]2C(=O)[O-])CO1 ZINC000161930712 487526572 /nfs/dbraw/zinc/52/65/72/487526572.db2.gz LZVCGHCXAYWESL-VGMNWLOBSA-N -1 0 227.260 0.487 10 0 BCAERM C[C@@H]1OCC[C@H]1NC(=O)[C@@H]1CC[C@H](C(=O)[O-])C1 ZINC000235334768 487943932 /nfs/dbraw/zinc/94/39/32/487943932.db2.gz RXBUNUYUIYHCQQ-QCLAVDOMSA-N -1 0 241.287 0.781 10 0 BCAERM Cc1ccc(CCNC(=O)N(C)CC(=O)[O-])o1 ZINC000679548009 488358139 /nfs/dbraw/zinc/35/81/39/488358139.db2.gz ISSBPNLFBZUFEF-UHFFFAOYSA-N -1 0 240.259 0.857 10 0 BCAERM CC(C)(C)OC(=O)NNC(=O)CCCC(=O)[O-] ZINC000212616319 490265616 /nfs/dbraw/zinc/26/56/16/490265616.db2.gz AGXZUICIJMQPCV-UHFFFAOYSA-N -1 0 246.263 0.797 10 0 BCAERM C[C@H](CNC(=O)N1CC[C@H](CCO)C1)C(=O)[O-] ZINC000123981364 490270869 /nfs/dbraw/zinc/27/08/69/490270869.db2.gz VMRIUFGGTGMNIO-RKDXNWHRSA-N -1 0 244.291 0.121 10 0 BCAERM CN(CC(=O)[O-])C(=O)NCC1(C)CCOCC1 ZINC000227457497 491061244 /nfs/dbraw/zinc/06/12/44/491061244.db2.gz ZEJMHCGCZSWEIB-UHFFFAOYSA-N -1 0 244.291 0.529 10 0 BCAERM CC(C)[C@@H](NC(=O)CC(C)(C)C(=O)[O-])C(N)=O ZINC000231034915 491131565 /nfs/dbraw/zinc/13/15/65/491131565.db2.gz MQSBGPFBAOVXKK-MRVPVSSYSA-N -1 0 244.291 0.113 10 0 BCAERM CSC[C@](C)(CC(=O)[O-])NC(C)=O ZINC000757153130 582536664 /nfs/dbraw/zinc/53/66/64/582536664.db2.gz PATAWEAFUBRGEE-QMMMGPOBSA-N -1 0 205.279 0.719 10 0 BCAERM COc1ccc(C[C@@](C)(NN)C(=O)[O-])cc1O ZINC000504066027 533766077 /nfs/dbraw/zinc/76/60/77/533766077.db2.gz ZNEMNEYYTAHRJU-LLVKDONJSA-N -1 0 240.259 0.250 10 0 BCAERM Cc1cc(=O)c(-c2nc(C(=O)[O-])no2)c[nH]1 ZINC000235899425 582619954 /nfs/dbraw/zinc/61/99/54/582619954.db2.gz NANXGPSIPRILOT-UHFFFAOYSA-N -1 0 221.172 0.432 10 0 BCAERM CC(=O)N1CCC(c2cc(C(=O)[O-])n[nH]2)CC1 ZINC000229018727 519518520 /nfs/dbraw/zinc/51/85/20/519518520.db2.gz SSAPQVBDKMHXNK-UHFFFAOYSA-N -1 0 237.259 0.834 10 0 BCAERM O=C([O-])c1n[nH]c2c1CN(C(=O)C1CCC1)CC2 ZINC000229018464 526340096 /nfs/dbraw/zinc/34/00/96/526340096.db2.gz OJHGBSPIJWPZLI-UHFFFAOYSA-N -1 0 249.270 0.793 10 0 BCAERM CN(C[C@@H]1CCOC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-] ZINC000262164317 536436404 /nfs/dbraw/zinc/43/64/04/536436404.db2.gz PZPWSESMJNIFNF-LPEHRKFASA-N -1 0 241.287 0.592 10 0 BCAERM CCO[C@@H]1C[C@H]1C(=O)N([C@H](C)C(=O)[O-])C1CC1 ZINC000262625841 535524886 /nfs/dbraw/zinc/52/48/86/535524886.db2.gz NOPGNXWAZTUDLM-SZEHBUNVSA-N -1 0 241.287 0.876 10 0 BCAERM CC[C@@H](C)OCC(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1 ZINC000263001517 535611347 /nfs/dbraw/zinc/61/13/47/535611347.db2.gz WKDOJRUDKZJQOU-OPRDCNLKSA-N -1 0 243.303 0.981 10 0 BCAERM CO[C@H](CNC(=O)[C@H](C)C(C)(C)C)C(=O)[O-] ZINC000261566394 536631684 /nfs/dbraw/zinc/63/16/84/536631684.db2.gz DLHAFOQFVHDVDN-JGVFFNPUSA-N -1 0 231.292 0.884 10 0 BCAERM CS(=O)(=O)c1cnn([C@@H]2CC[C@@H]2C(=O)[O-])c1 ZINC000725250669 538028155 /nfs/dbraw/zinc/02/81/55/538028155.db2.gz LAIOQUMLOWEXKJ-JGVFFNPUSA-N -1 0 244.272 0.322 10 0 BCAERM COCc1n[n-]c(=N[C@H]2CCC[C@@H](O)C2)s1 ZINC000381978417 566340264 /nfs/dbraw/zinc/34/02/64/566340264.db2.gz DPXAKSLKKGZKFS-JGVFFNPUSA-N -1 0 243.332 0.822 10 0 BCAERM Cc1nc(C)c(Cn2cc(C(=O)[O-])nn2)o1 ZINC000669381483 566427061 /nfs/dbraw/zinc/42/70/61/566427061.db2.gz KZKSLXGPQXJXJT-UHFFFAOYSA-N -1 0 222.204 0.629 10 0 BCAERM O=c1cc(CO)oc2cc([O-])cc(O)c12 ZINC000013327880 560214363 /nfs/dbraw/zinc/21/43/63/560214363.db2.gz YFSVMSTWCJUXNI-UHFFFAOYSA-N -1 0 208.169 0.697 10 0 biogenic,in-vitro BCAERM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)CNC1=O ZINC000034364908 574414255 /nfs/dbraw/zinc/41/42/55/574414255.db2.gz PROXOBMKEGWCEW-VIFPVBQESA-N -1 0 248.238 0.234 10 0 endogenous,in-vitro BCAERM Nc1nc2nc(C3CCC3)cc(=O)n2[n-]1 ZINC000757124167 582499389 /nfs/dbraw/zinc/49/93/89/582499389.db2.gz XTUNNABKIDRGMO-UHFFFAOYSA-N -1 0 205.221 0.267 10 0 BCAERM CC(C)C[C@@H](C(=O)[O-])N1CC[C@@H]1C(N)=O ZINC000757139303 582519082 /nfs/dbraw/zinc/51/90/82/582519082.db2.gz AQQNRLGCMKVXKR-SFYZADRCSA-N -1 0 214.265 0.045 10 0 BCAERM COc1nsc(OC)c1C[C@@H](O)C(=O)[O-] ZINC000757178681 582552973 /nfs/dbraw/zinc/55/29/73/582552973.db2.gz DQYHOLHQOPDYQR-RXMQYKEDSA-N -1 0 233.245 0.148 10 0 BCAERM O=C([O-])[C@H](O)Cc1ccnn1C1CCC1 ZINC000757178743 582552979 /nfs/dbraw/zinc/55/29/79/582552979.db2.gz KMRDHGAFIJVTKZ-SECBINFHSA-N -1 0 210.233 0.596 10 0 BCAERM Cn1nccc1C([O-])=CC(=O)C(F)F ZINC000236099953 582638886 /nfs/dbraw/zinc/63/88/86/582638886.db2.gz VRQPALCTPHVSCY-UHFFFAOYSA-N -1 0 202.160 0.827 10 0 BCAERM CC(C)OCc1nc(C(=O)[O-])cc(=O)[nH]1 ZINC000395448747 583058033 /nfs/dbraw/zinc/05/80/33/583058033.db2.gz WMCRAIOMCCMYSQ-UHFFFAOYSA-N -1 0 212.205 0.805 10 0 BCAERM O=C([O-])c1cc(=O)[nH]c(Cn2ccnc2)n1 ZINC000395581995 583062238 /nfs/dbraw/zinc/06/22/38/583062238.db2.gz ZULCXPYDGHPIEO-UHFFFAOYSA-N -1 0 220.188 0.125 10 0 BCAERM COCCC(=O)C=C([O-])c1ccncn1 ZINC000395840422 583069988 /nfs/dbraw/zinc/06/99/88/583069988.db2.gz CLNMYBNKYCFSNV-UHFFFAOYSA-N -1 0 208.217 0.655 10 0 BCAERM CC[C@H](NC(=O)N[C@H](C)[C@H]1CCCO1)C(=O)[O-] ZINC000147417981 583170716 /nfs/dbraw/zinc/17/07/16/583170716.db2.gz BARNLWPAFOXTSB-HRDYMLBCSA-N -1 0 244.291 0.716 10 0 BCAERM CNS(=O)(=O)c1cc(C)ccc1C(=O)[O-] ZINC000148703089 583381095 /nfs/dbraw/zinc/38/10/95/583381095.db2.gz CSCIPOYOCZTZBR-UHFFFAOYSA-N -1 0 229.257 0.601 10 0 BCAERM CC(C)(C)OC(=O)CC[C@H](O)C(=O)[O-] ZINC000202121421 583953041 /nfs/dbraw/zinc/95/30/41/583953041.db2.gz JLTOLIZBLFILQF-LURJTMIESA-N -1 0 204.222 0.554 10 0 BCAERM Cc1nc(-c2cnnn2C)c(C(=O)[O-])o1 ZINC000757569630 586366692 /nfs/dbraw/zinc/36/66/92/586366692.db2.gz YRCRFILACYOITD-UHFFFAOYSA-N -1 0 208.177 0.477 10 0 BCAERM Cn1nc(C(=O)[O-])cc1CNCCF ZINC000757180079 586433450 /nfs/dbraw/zinc/43/34/50/586433450.db2.gz UDUOFGRZDYDFFG-UHFFFAOYSA-N -1 0 201.201 0.177 10 0 BCAERM C[C@H](C(=O)[O-])C(=O)N[C@@H]1COc2ccccc21 ZINC000122165005 589560509 /nfs/dbraw/zinc/56/05/09/589560509.db2.gz ZKSXWHYHPCJGOI-IONNQARKSA-N -1 0 235.239 0.957 10 0 BCAERM C[C@H]1CCO[C@@H]1C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000122353631 589582576 /nfs/dbraw/zinc/58/25/76/589582576.db2.gz GXPKAGHBWCMEDQ-YIZRAAEISA-N -1 0 227.260 0.487 10 0 BCAERM C[C@H]1CCO[C@H]1C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000122354009 589582583 /nfs/dbraw/zinc/58/25/83/589582583.db2.gz GXPKAGHBWCMEDQ-DJLDLDEBSA-N -1 0 227.260 0.487 10 0 BCAERM C[C@H]1CCO[C@@H]1C(=O)NCCCC(=O)[O-] ZINC000122349952 589582585 /nfs/dbraw/zinc/58/25/85/589582585.db2.gz GWJVXVTYPBHRCS-CBAPKCEASA-N -1 0 215.249 0.392 10 0 BCAERM C[C@@H]1CCO[C@H]1C(=O)N[C@](C)(C(=O)[O-])C1CC1 ZINC000122413681 589587553 /nfs/dbraw/zinc/58/75/53/589587553.db2.gz GXLQASXTLGCYLT-GMEUVTARSA-N -1 0 241.287 0.781 10 0 BCAERM CC[C@H](NC(=O)[C@@H]1OCC[C@H]1C)C(=O)[O-] ZINC000122423660 589588982 /nfs/dbraw/zinc/58/89/82/589588982.db2.gz NQUHOVYTAXVUHX-GJMOJQLCSA-N -1 0 215.249 0.391 10 0 BCAERM C[C@H]1CCO[C@H]1C(=O)NC(C)(C)C(=O)[O-] ZINC000122504632 589595585 /nfs/dbraw/zinc/59/55/85/589595585.db2.gz ZJVBLTDKMIPOKV-NKWVEPMBSA-N -1 0 215.249 0.391 10 0 BCAERM C[C@H](CNC(=O)[C@H]1OCC[C@H]1C)C(=O)[O-] ZINC000122542495 589600426 /nfs/dbraw/zinc/60/04/26/589600426.db2.gz BALKQQBNRXGASE-PRJMDXOYSA-N -1 0 215.249 0.248 10 0 BCAERM C[C@H]1CCO[C@@H]1C(=O)NCCCCC(=O)[O-] ZINC000122610578 589609407 /nfs/dbraw/zinc/60/94/07/589609407.db2.gz UPEBYABRQFWNCF-WPRPVWTQSA-N -1 0 229.276 0.783 10 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CC[NH2+][C@@]1(C(=O)[O-])COc2cc(O)ccc21 ZINC000037181426 170155133 /nfs/dbraw/zinc/15/51/33/170155133.db2.gz TYOCLQDGZXKOID-NSHDSACASA-N -1 0 223.228 0.674 10 0 BCAERM CCNc1cc(Cn2[n-]c(=O)ccc2=O)ccn1 ZINC000052732431 170173100 /nfs/dbraw/zinc/17/31/00/170173100.db2.gz XOLXVXTVGZXNPP-UHFFFAOYSA-N -1 0 246.270 0.824 10 0 BCAERM CCNc1nc(=O)[n-]c(N[C@@H](C)CC)n1 ZINC000223462476 170176246 /nfs/dbraw/zinc/17/62/46/170176246.db2.gz GHMWKBVKZOMBOZ-LURJTMIESA-N -1 0 211.269 0.807 10 0 BCAERM CCOC(=O)CN(C(=O)NCC(=O)[O-])C(C)C ZINC000042710872 170212663 /nfs/dbraw/zinc/21/26/63/170212663.db2.gz MFACWHUUYYUAIF-UHFFFAOYSA-N -1 0 246.263 0.054 10 0 BCAERM CCOC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000019273712 170243291 /nfs/dbraw/zinc/24/32/91/170243291.db2.gz XSDVNQZWTFDETM-SSDOTTSWSA-N -1 0 227.220 0.152 10 0 BCAERM CCOC(=O)[C@H]1CCCN1C(=O)/C=C/C(=O)[O-] ZINC000042712523 170280200 /nfs/dbraw/zinc/28/02/00/170280200.db2.gz GDSFIYUSNQCEGA-HQZHTGGTSA-N -1 0 241.243 0.181 10 0 BCAERM CCOC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)[O-] ZINC000201248658 170282866 /nfs/dbraw/zinc/28/28/66/170282866.db2.gz CKZCYKLWSCUMOQ-WDSKDSINSA-N -1 0 218.205 0.154 10 0 BCAERM CCOC(=O)c1c[n-]c2c[nH]nc2c1=O ZINC000089219900 170302878 /nfs/dbraw/zinc/30/28/78/170302878.db2.gz JPGQRFNJZZBKJQ-UHFFFAOYSA-N -1 0 207.189 0.840 10 0 BCAERM O=C([O-])N1CCOC[C@H](Nc2cc[nH]n2)C1 ZINC000616658279 411664608 /nfs/dbraw/zinc/66/46/08/411664608.db2.gz KYLLTAXHSFKXDB-SSDOTTSWSA-N -1 0 226.236 0.200 10 0 BCAERM CC[C@@H](C)N(C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000040563618 170720453 /nfs/dbraw/zinc/72/04/53/170720453.db2.gz RXWXPGLXXYKBEN-RQJHMYQMSA-N -1 0 202.254 0.899 10 0 BCAERM CC[C@@H](C)[C@H](C)NC(=O)N[C@@H](CCO)C(=O)[O-] ZINC000042575434 170789048 /nfs/dbraw/zinc/78/90/48/170789048.db2.gz UIGUHURWTZLPRH-VGMNWLOBSA-N -1 0 246.307 0.556 10 0 BCAERM CS[C@H]1CC[C@H]1N=c1[n-]nc(N)o1 ZINC000575460717 411875101 /nfs/dbraw/zinc/87/51/01/411875101.db2.gz WGBUPKDKQVECTO-UHNVWZDZSA-N -1 0 200.267 0.380 10 0 BCAERM 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CC[C@@]1(C(=O)[O-])CCCN(C(=O)COC)C1 ZINC000062869586 171198160 /nfs/dbraw/zinc/19/81/60/171198160.db2.gz XZDKOYMUGDQGHC-LLVKDONJSA-N -1 0 229.276 0.736 10 0 BCAERM CC[C@@]1(C)NC(=O)N(C/C=C/C(=O)[O-])C1=O ZINC000051859086 171208416 /nfs/dbraw/zinc/20/84/16/171208416.db2.gz FDZYSHSREHSKIW-ORAHPGNNSA-N -1 0 226.232 0.348 10 0 BCAERM CC[C@H](C(=O)[O-])N(C)C(=O)NC[C@@H]1CCOC1 ZINC000061148005 171236651 /nfs/dbraw/zinc/23/66/51/171236651.db2.gz IBLMOMFYDSWMBI-DTWKUNHWSA-N -1 0 244.291 0.528 10 0 BCAERM CC[C@H](C(=O)[O-])N(C)c1nccn(C)c1=O ZINC000061714873 171236892 /nfs/dbraw/zinc/23/68/92/171236892.db2.gz JMRLDGDZIADXTB-SSDOTTSWSA-N -1 0 225.248 0.080 10 0 BCAERM CC[C@H](C(=O)[O-])S(=O)(=O)CC(C)C ZINC000037374258 171237331 /nfs/dbraw/zinc/23/73/31/171237331.db2.gz LHNKQSSSHYSKNH-SSDOTTSWSA-N -1 0 208.279 0.920 10 0 BCAERM CC[C@H](C)CC(=O)NC[C@H](OC)C(=O)[O-] ZINC000227268400 171259766 /nfs/dbraw/zinc/25/97/66/171259766.db2.gz DHVLWBHMWXYQEN-YUMQZZPRSA-N -1 0 217.265 0.638 10 0 BCAERM CC[C@H](C)CNC(=O)Cn1cc(C(=O)[O-])nn1 ZINC000090717110 171282551 /nfs/dbraw/zinc/28/25/51/171282551.db2.gz AHPNCLLYOKLKRI-ZETCQYMHSA-N -1 0 240.263 0.139 10 0 BCAERM CC[C@H](C)N(CC(=O)[O-])C(=O)N1CC[C@@H](O)C1 ZINC000061713178 171311176 /nfs/dbraw/zinc/31/11/76/171311176.db2.gz UQYFDUULXNVRRQ-DTWKUNHWSA-N -1 0 244.291 0.358 10 0 BCAERM CC[C@H](C)[C@@H](NC(=O)[C@@H]1CCOC1)C(=O)[O-] ZINC000040929204 171373404 /nfs/dbraw/zinc/37/34/04/171373404.db2.gz DXDQCEXJTNCSRH-DJLDLDEBSA-N -1 0 229.276 0.638 10 0 BCAERM CC[C@H](C)[C@@H](NC(=O)[C@@H]1CSCN1)C(=O)[O-] ZINC000032025718 171373478 /nfs/dbraw/zinc/37/34/78/171373478.db2.gz GVEMKJPGSQQARQ-BIIVOSGPSA-N -1 0 246.332 0.264 10 0 BCAERM C[C@H](O)CCNc1ncc(C(=O)[O-])s1 ZINC000381627540 412249257 /nfs/dbraw/zinc/24/92/57/412249257.db2.gz BQKHWVIHYVLMSL-YFKPBYRVSA-N -1 0 216.262 1.024 10 0 BCAERM CCc1occc1C(=O)N[C@@H](CF)C(=O)[O-] ZINC000262821042 172118620 /nfs/dbraw/zinc/11/86/20/172118620.db2.gz ANHUWJGIMJPQIB-ZETCQYMHSA-N -1 0 229.207 0.995 10 0 BCAERM CCn1ccc(=O)nc1SCC(=O)[O-] ZINC000052329760 172200371 /nfs/dbraw/zinc/20/03/71/172200371.db2.gz OXZHFVSQMAEWAB-UHFFFAOYSA-N -1 0 214.246 0.440 10 0 BCAERM CCn1ccnc(N[C@@H](C)C(=O)[O-])c1=O ZINC000061754024 172212329 /nfs/dbraw/zinc/21/23/29/172212329.db2.gz AADKGSZPBUXTCR-LURJTMIESA-N -1 0 211.221 0.148 10 0 BCAERM CCn1ccnc1N1CCO[C@@H](C(=O)[O-])C1 ZINC000050607832 172226167 /nfs/dbraw/zinc/22/61/67/172226167.db2.gz FBTOTHRMJFXPIH-MRVPVSSYSA-N -1 0 225.248 0.193 10 0 BCAERM CCn1ncc2c1ncc(C(=O)[O-])c2N ZINC000039086964 172256468 /nfs/dbraw/zinc/25/64/68/172256468.db2.gz SZNLVZZBOHEBQK-UHFFFAOYSA-N -1 0 206.205 0.732 10 0 BCAERM CN(C(=O)N1CSC[C@H]1C(=O)[O-])C1CC1 ZINC000040560966 172318003 /nfs/dbraw/zinc/31/80/03/172318003.db2.gz PWBWKMAHNUIVGO-ZETCQYMHSA-N -1 0 230.289 0.660 10 0 BCAERM CN(C)C(=O)N[C@@H](C(=O)[O-])C1CCC1 ZINC000308552383 172381348 /nfs/dbraw/zinc/38/13/48/172381348.db2.gz YBRJBKWEBLHNTC-SSDOTTSWSA-N -1 0 200.238 0.511 10 0 BCAERM 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