smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(Oc2ccc(N(C[C@H](Nc3cccc(Cl)c3)C(=O)N[O-])S(C)(=O)=O)cc2)cc1 ZINC000029039772 563091166 /nfs/dbraw/zinc/09/11/66/563091166.db2.gz ROZSKUGTEUMAMI-QFIPXVFZSA-N -1 3 489.981 4.193 1 30 JIEFHM CC(C)Cc1cc(COc2ccc(N3CCN([C@@H](C)C(=O)N[O-])C3=O)cc2)c2ccccc2n1 ZINC000040875535 563152307 /nfs/dbraw/zinc/15/23/07/563152307.db2.gz GLIVYUJJIWSFBP-SFHVURJKSA-N -1 3 462.550 4.148 1 30 JIEFHM O=C1C=C[C@]2(O)c3cc4c5c(ccc([O-])c5C(=O)C=C4)c3C3(Oc4cccc5cccc(c54)O3)[C@H]12 ZINC000048998316 563196599 /nfs/dbraw/zinc/19/65/99/563196599.db2.gz FILDGUAQQYKJCM-IZLXSDGUSA-N -1 3 460.441 4.489 1 30 JIEFHM O=C1C=C[C@]2(O)c3cc4ccc([O-])c5c4c(c3C3(Oc4cccc6cccc(c64)O3)[C@H]12)C=CC5=O ZINC000048998316 563196600 /nfs/dbraw/zinc/19/66/00/563196600.db2.gz FILDGUAQQYKJCM-IZLXSDGUSA-N -1 3 460.441 4.489 1 30 JIEFHM COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)N[O-])OC/C=C\2 ZINC000059151448 563208892 /nfs/dbraw/zinc/20/88/92/563208892.db2.gz LMOIMHSPFQECJG-XBKFQHLESA-N -1 3 454.523 4.081 1 30 JIEFHM CC(C)(C)OC(=O)n1cc([C@@H]2CN([O-])C(=O)[C@]23CCC(=O)N3Cc2ccccc2)c2ccccc21 ZINC000005579684 562934262 /nfs/dbraw/zinc/93/42/62/562934262.db2.gz DNTZMDPLXXVPOG-IDISGSTGSA-N -1 3 475.545 4.301 1 30 JIEFHM CC(C)c1cccc(C2CCN(C(=O)[C@H]3CC[C@@H](CC(=O)N4CCCCC4)C[C@@H]3C(=O)N[O-])CC2)c1 ZINC000040976536 563162153 /nfs/dbraw/zinc/16/21/53/563162153.db2.gz ZABUEZYWKJKVJI-NYMACZPPSA-N -1 3 497.680 4.457 1 30 JIEFHM O=C1C=C[C@@]2(O)c3cc4c5c(ccc([O-])c5C(=O)C=C4)c3C3(Oc4cccc5cccc(c54)O3)[C@@H]12 ZINC000048998315 563196548 /nfs/dbraw/zinc/19/65/48/563196548.db2.gz FILDGUAQQYKJCM-WUFINQPMSA-N -1 3 460.441 4.489 1 30 JIEFHM O=C1C=C[C@@]2(O)c3cc4ccc([O-])c5c4c(c3C3(Oc4cccc6cccc(c64)O3)[C@@H]12)C=CC5=O ZINC000048998315 563196550 /nfs/dbraw/zinc/19/65/50/563196550.db2.gz FILDGUAQQYKJCM-WUFINQPMSA-N -1 3 460.441 4.489 1 30 JIEFHM C=CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832260 562999644 /nfs/dbraw/zinc/99/96/44/562999644.db2.gz WNVYCORBTMOUJU-UHFFFAOYSA-N -1 3 466.501 4.283 1 30 JIEFHM C=CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832260 562999645 /nfs/dbraw/zinc/99/96/45/562999645.db2.gz WNVYCORBTMOUJU-UHFFFAOYSA-N -1 3 466.501 4.283 1 30 JIEFHM CSc1ccccc1NC(=O)N(CCCc1ccccc1)CC(=O)N(CC(=O)N[O-])C(C)(C)C ZINC000026718087 563033691 /nfs/dbraw/zinc/03/36/91/563033691.db2.gz AMAQUKTXJPWLRL-UHFFFAOYSA-N -1 3 486.638 4.008 1 30 JIEFHM Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)N[O-])CCCN3CC3CC3)cc2)c2ccccc2n1 ZINC000013587732 562977267 /nfs/dbraw/zinc/97/72/67/562977267.db2.gz XORDSICOUVZNCB-AHWVRZQESA-N -1 3 488.588 4.057 1 30 JIEFHM CCCC[C@H](CC(=O)N[O-])C(=O)N[C@H](c1nc2cc(C(=O)NC3CCCCC3)ccc2[nH]1)C(C)C ZINC000045497425 563196139 /nfs/dbraw/zinc/19/61/39/563196139.db2.gz QZQPJVCROFKYTG-HXOBKFHXSA-N -1 3 485.629 4.141 1 30 JIEFHM COc1ccc([P@](=O)(OCC2CCCCC2)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1 ZINC000013472479 562965893 /nfs/dbraw/zinc/96/58/93/562965893.db2.gz KMYAHTGTYRRWEK-HEIROHQZSA-N -1 3 458.495 4.043 1 30 JIEFHM CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCCCCCCCCCC(=O)N[O-])n1 ZINC000028457548 563064177 /nfs/dbraw/zinc/06/41/77/563064177.db2.gz CTHANOOVFUWOTA-UHFFFAOYSA-N -1 3 499.608 4.487 1 30 JIEFHM CC(C)Cc1cc(COc2ccc(N3CCN([C@H](C)C(=O)N[O-])C3=O)cc2)c2ccccc2n1 ZINC000040875538 563152332 /nfs/dbraw/zinc/15/23/32/563152332.db2.gz GLIVYUJJIWSFBP-GOSISDBHSA-N -1 3 462.550 4.148 1 30 JIEFHM CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)N[O-])ccc2C[C@H]1C(=O)Nc1cccc2ccccc21 ZINC000045356504 563192414 /nfs/dbraw/zinc/19/24/14/563192414.db2.gz FJHLPNIMFHUWIS-QHCPKHFHSA-N -1 3 491.544 4.025 1 30 JIEFHM C[C@H](C#Cc1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)o1)N([O-])C(N)=O ZINC000026378472 563026476 /nfs/dbraw/zinc/02/64/76/563026476.db2.gz FJXRDARXFNFHEP-FQRUVTKNSA-N -1 3 493.007 4.350 1 30 JIEFHM O=C(CC/C=C/CN1C(=O)c2ccccc2N(Cc2ccccc2)C(=O)[C@@H]1Cc1ccccc1)N[O-] ZINC000028824360 563081891 /nfs/dbraw/zinc/08/18/91/563081891.db2.gz OKPARGXCYPOKBU-VWKUWHCXSA-N -1 3 483.568 4.129 1 30 JIEFHM O=C(N[O-])[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000035271211 563119680 /nfs/dbraw/zinc/11/96/80/563119680.db2.gz INCUDSXJGYOOBU-NRFANRHFSA-N -1 3 458.436 4.478 1 30 JIEFHM CS(=O)(=O)[N-]c1ccc(CNC(=O)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F ZINC000040429168 563143259 /nfs/dbraw/zinc/14/32/59/563143259.db2.gz RXQASHLVXHNCAN-UHFFFAOYSA-N -1 3 486.409 4.484 1 30 JIEFHM O=C1C=C[C@@]2(O)c3cc4c5c(ccc([O-])c5C(=O)C=C4)c3C3(Oc4cccc5cccc(c54)O3)[C@H]12 ZINC000048998317 563196535 /nfs/dbraw/zinc/19/65/35/563196535.db2.gz FILDGUAQQYKJCM-VSGBNLITSA-N -1 3 460.441 4.489 1 30 JIEFHM O=C1C=C[C@@]2(O)c3cc4ccc([O-])c5c4c(c3C3(Oc4cccc6cccc(c64)O3)[C@H]12)C=CC5=O ZINC000048998317 563196537 /nfs/dbraw/zinc/19/65/37/563196537.db2.gz FILDGUAQQYKJCM-VSGBNLITSA-N -1 3 460.441 4.489 1 30 JIEFHM O=C1C=C[C@]2(O)c3cc4c5c(ccc([O-])c5C(=O)C=C4)c3C3(Oc4cccc5cccc(c54)O3)[C@@H]12 ZINC000048998314 563196569 /nfs/dbraw/zinc/19/65/69/563196569.db2.gz FILDGUAQQYKJCM-NSOVKSMOSA-N -1 3 460.441 4.489 1 30 JIEFHM O=C1C=C[C@]2(O)c3cc4ccc([O-])c5c4c(c3C3(Oc4cccc6cccc(c64)O3)[C@@H]12)C=CC5=O ZINC000048998314 563196571 /nfs/dbraw/zinc/19/65/71/563196571.db2.gz FILDGUAQQYKJCM-NSOVKSMOSA-N -1 3 460.441 4.489 1 30 JIEFHM O=C(CCCCCCC(=O)N[C@@H](Cc1cccc2ccccc21)C(=O)NCCc1ccccc1)N[O-] ZINC000013475082 562966894 /nfs/dbraw/zinc/96/68/94/562966894.db2.gz RWQSGGBAXMOKTH-SANMLTNESA-N -1 3 489.616 4.072 1 30 JIEFHM COc1ccc(-n2nc(C#C[C@@H](C)N([O-])C(=O)N3CCOCC3)cc2-c2ccc(Cl)cc2)cc1 ZINC000028100086 563055991 /nfs/dbraw/zinc/05/59/91/563055991.db2.gz BRTBFGMBOCIGLD-GOSISDBHSA-N -1 3 480.952 4.085 1 30 JIEFHM O=C(CCCCC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1)N[O-] ZINC000035079639 563118864 /nfs/dbraw/zinc/11/88/64/563118864.db2.gz AELFQJXRGNXTKF-SANMLTNESA-N -1 3 487.600 4.153 1 30 JIEFHM COc1cc(C(N=Nc2ccc(Cl)cc2)c2nc(-c3ccccc3)n[n-]c2=O)cc(OC)c1OC ZINC000040915659 563155586 /nfs/dbraw/zinc/15/55/86/563155586.db2.gz LUTVKXUNMFITKL-XHLNEMQHSA-N -1 3 491.935 4.376 1 30 JIEFHM CCO[P@@](=O)(c1ccc(Oc2ccccc2)cc1)N1Cc2ccccc2C[C@H]1C(=O)N[O-] ZINC000058648794 563208602 /nfs/dbraw/zinc/20/86/02/563208602.db2.gz QSFJZGINKPYVRC-UDNBHOFDSA-N -1 3 452.447 4.266 1 30 JIEFHM COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](CCCCCC(=O)N[O-])OCCC2 ZINC000059151456 563208862 /nfs/dbraw/zinc/20/88/62/563208862.db2.gz HIEFOIISQBSAEQ-HSZRJFAPSA-N -1 3 456.539 4.000 1 30 JIEFHM O=C(N[O-])[C@H](CCn1nnc2ccccc2c1=O)CSc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000011688391 562957568 /nfs/dbraw/zinc/95/75/68/562957568.db2.gz NOCFVGZKPITVEY-GOSISDBHSA-N -1 3 480.977 4.416 1 30 JIEFHM C=CC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cn(C)c2ccccc12 ZINC000026971140 563038373 /nfs/dbraw/zinc/03/83/73/563038373.db2.gz SGQBRJNZCHCINW-ARNLJNQMSA-N -1 3 489.616 4.449 1 30 JIEFHM C=CC[C@](C)(C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1 ZINC000029226469 563098942 /nfs/dbraw/zinc/09/89/42/563098942.db2.gz JKTJOHWXAHGOJM-WCYRKSIYSA-N -1 3 465.594 4.103 1 30 JIEFHM C=C[C@]1(C)C[C@@H](OC(=O)c2n[n-]c3ccccc3c2=O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000038473670 563134755 /nfs/dbraw/zinc/13/47/55/563134755.db2.gz WTKXKGGYBDYYPM-HIJSCTEZSA-N -1 3 492.616 4.443 1 30 JIEFHM CC(C)c1cccc(C2CCN(C(=O)[C@H]3CC[C@H](CC(=O)N4CCCCC4)C[C@@H]3C(=O)N[O-])CC2)c1 ZINC000040425004 563143064 /nfs/dbraw/zinc/14/30/64/563143064.db2.gz ZABUEZYWKJKVJI-MZBJOSPHSA-N -1 3 497.680 4.457 1 30 JIEFHM CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)[C@]2(O)C=CC(=O)C3=C([O-])c4ccccc4C(=O)[C@@]132 ZINC000005801302 562934788 /nfs/dbraw/zinc/93/47/88/562934788.db2.gz RTBOMKWEXBKWIQ-IZZNHLLZSA-N -1 3 477.900 4.133 1 30 JIEFHM CCO[P@@](=O)(c1ccc(Oc2ccccc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)N[O-] ZINC000013472494 562965897 /nfs/dbraw/zinc/96/58/97/562965897.db2.gz QSFJZGINKPYVRC-HEIROHQZSA-N -1 3 452.447 4.266 1 30 JIEFHM CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)N[O-])C(C)(C)C)c1ccccc1 ZINC000027650819 563048589 /nfs/dbraw/zinc/04/85/89/563048589.db2.gz URGYPDKRIKINRO-VDKIKQQVSA-N -1 3 481.637 4.319 1 30 JIEFHM CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)[N-]c2sc(Br)cc2C#N)c1 ZINC000029133045 563097485 /nfs/dbraw/zinc/09/74/85/563097485.db2.gz PKSAHJUXKIDOGK-UHFFFAOYSA-N -1 3 476.805 4.318 1 30 JIEFHM CC(C)(C)OC(=O)n1cc([C@H]2CN([O-])C(=O)[C@]23CCC(=O)N3Cc2ccccc2)c2ccccc21 ZINC000031908509 563109146 /nfs/dbraw/zinc/10/91/46/563109146.db2.gz DNTZMDPLXXVPOG-ZBLYBZFDSA-N -1 3 475.545 4.301 1 30 JIEFHM O=C(NCCCCCC/N=C/c1cc(I)ccc1O)c1ccccc1[O-] ZINC000045352395 563192061 /nfs/dbraw/zinc/19/20/61/563192061.db2.gz BTEPPRQIJRMYPG-HYARGMPZSA-N -1 3 466.319 4.112 1 30 JIEFHM NC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)N[O-] ZINC000040862219 563150314 /nfs/dbraw/zinc/15/03/14/563150314.db2.gz ZVRPHGZPZLMEPV-PIKZIKFNSA-N -1 3 485.515 4.159 1 30 JIEFHM O=C(CCCCCC(C(=O)Nc1ccc2ncccc2c1)C(=O)Nc1ccc2ncccc2c1)N[O-] ZINC000027085568 563039275 /nfs/dbraw/zinc/03/92/75/563039275.db2.gz RMLTYADWPTYXJV-UHFFFAOYSA-N -1 3 485.544 4.432 1 30 JIEFHM CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1ccccn1)C(C)(C)C)[C@@H](C(=O)N[O-])C1CCC(C)CC1 ZINC000028767409 563078905 /nfs/dbraw/zinc/07/89/05/563078905.db2.gz HMQSTUIDQZFHHO-GRHQJALTSA-N -1 3 474.646 4.161 1 30 JIEFHM N#Cc1c[n-]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4cnc[nH]4)CC3)cc2C2=CCCCC2)n1 ZINC000035923469 563121300 /nfs/dbraw/zinc/12/13/00/563121300.db2.gz ZDZWIYNKACEWQC-UHFFFAOYSA-N -1 3 483.576 4.163 1 30 JIEFHM O=C(N[O-])C1(S(=O)(=O)c2ccc(N3CCC(c4cccc5ccccc54)CC3)cc2)CCOCC1 ZINC000049034575 563198429 /nfs/dbraw/zinc/19/84/29/563198429.db2.gz XZDDXHHQKBWEQB-UHFFFAOYSA-N -1 3 494.613 4.052 1 30 JIEFHM Cc1cc(COc2cccc([C@@]3(C(=O)NC4CCCCC4)C[C@H]3C(=O)N[O-])c2)c2ccccc2n1 ZINC000029135455 563098110 /nfs/dbraw/zinc/09/81/10/563098110.db2.gz ZXMMRYGLIUZGFD-CUBQBAPOSA-N -1 3 473.573 4.334 1 30 JIEFHM CC(C)c1cccc(-c2ccc(C[C@H](CC(=O)N[O-])C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1 ZINC000013436311 562962390 /nfs/dbraw/zinc/96/23/90/562962390.db2.gz TVIRTWMMZYUJOB-INOCPDNRSA-N -1 3 472.585 4.306 1 30 JIEFHM C[C@@H](C#Cc1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)o1)N([O-])C(N)=O ZINC000026378470 563026359 /nfs/dbraw/zinc/02/63/59/563026359.db2.gz FJXRDARXFNFHEP-RXFWQSSRSA-N -1 3 493.007 4.350 1 30 JIEFHM CC[C@H](C)[C@@H](Nc1cccc(C(F)(F)F)c1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)N[O-] ZINC000026502903 563029225 /nfs/dbraw/zinc/02/92/25/563029225.db2.gz OYCCNMPHDDSKDL-LVXYXVKQSA-N -1 3 476.499 4.246 1 30 JIEFHM CS(=O)(=O)c1ccc(-c2cc(/C(CCCCCO[N+](=O)[O-])=N\[O-])nn2C2CCCCC2)cc1 ZINC000013560543 562975402 /nfs/dbraw/zinc/97/54/02/562975402.db2.gz OFKOBXZLWFADST-GFMRDNFCSA-N -1 3 478.571 4.406 1 30 JIEFHM CCCCN(CC(=O)N(CC(=O)N[O-])[C@@H](C)CC)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000026722157 563033844 /nfs/dbraw/zinc/03/38/44/563033844.db2.gz OHBUDNXYSLNZHZ-IBGZPJMESA-N -1 3 470.570 4.245 1 30 JIEFHM CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)N[O-])C(=O)NC(C)(C)c1ccccc1 ZINC000027642512 563048132 /nfs/dbraw/zinc/04/81/32/563048132.db2.gz XJTUBPYIIOWNPG-ZJSXRUAMSA-N -1 3 481.637 4.103 1 30 JIEFHM N=C(N)NC([O-])=Cn1c(-c2ccc(C(F)(F)F)cc2)ccc1-c1cccc(Br)c1 ZINC000029040033 563091333 /nfs/dbraw/zinc/09/13/33/563091333.db2.gz GCCNCEUYONRXCQ-UHFFFAOYSA-N -1 3 465.273 4.403 1 30 JIEFHM COc1ccc(S(=O)(=O)[C@@H](CCCCc2ccccc2)CC(=O)N[O-])cc1OC1CCCC1 ZINC000029391958 563101779 /nfs/dbraw/zinc/10/17/79/563101779.db2.gz IOOPRDTXOWLHHO-NRFANRHFSA-N -1 3 475.607 4.467 1 30 JIEFHM CCCCCCCCCCCC[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NC ZINC000034801727 563115655 /nfs/dbraw/zinc/11/56/55/563115655.db2.gz KCPCRNOCKZPKFZ-PKTZIBPZSA-N -1 3 461.647 4.283 1 30 JIEFHM Cn1c(=O)[n-]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043078772 563166909 /nfs/dbraw/zinc/16/69/09/563166909.db2.gz LRBCZKVFBXFUBX-AWEZNQCLSA-N -1 3 493.363 4.276 1 30 JIEFHM COC(=O)c1c(O)cc([O-])cc1OC1=C(OC)C(=O)C(=CC=C(C)C)C(CC=C(C)C)C1=O ZINC000044386238 563172307 /nfs/dbraw/zinc/17/23/07/563172307.db2.gz AATISISCRVORPT-UHFFFAOYSA-N -1 3 456.491 4.282 1 30 endogenous,in-man JIEFHM COC(=O)c1c(O)cc([O-])cc1OC1=C(OC)C(=O)C(CC=C(C)C)C(=CC=C(C)C)C1=O ZINC000044386238 563172309 /nfs/dbraw/zinc/17/23/09/563172309.db2.gz AATISISCRVORPT-UHFFFAOYSA-N -1 3 456.491 4.282 1 30 endogenous,in-man JIEFHM COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)N[O-])OCCC2 ZINC000059151451 563208873 /nfs/dbraw/zinc/20/88/73/563208873.db2.gz HIEFOIISQBSAEQ-QHCPKHFHSA-N -1 3 456.539 4.000 1 30 JIEFHM O=C(N(Cc1ccccc1)c1cccc(Cc2nnn[n-]2)c1)C(F)(F)C(F)(F)C(F)(F)F ZINC000028092070 563055692 /nfs/dbraw/zinc/05/56/92/563055692.db2.gz VGHGHTPQIUGVQE-UHFFFAOYSA-N -1 3 461.341 4.157 1 30 JIEFHM O=C(N(Cc1ccccc1)c1cccc(Cc2nn[n-]n2)c1)C(F)(F)C(F)(F)C(F)(F)F ZINC000028092070 563055693 /nfs/dbraw/zinc/05/56/93/563055693.db2.gz VGHGHTPQIUGVQE-UHFFFAOYSA-N -1 3 461.341 4.157 1 30 JIEFHM 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C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](O)C(C)(C)OCC)ccc([O-])c4c(=O)c3c2[C@@H]1O ZINC000049032595 563197983 /nfs/dbraw/zinc/19/79/83/563197983.db2.gz OHGILYFGAZVMFG-BVZALQNUSA-N -1 3 468.546 4.297 1 30 JIEFHM CNCC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3[O-])nc(NC(=O)c3ccco3)c2C#N)c1 ZINC000053295207 563205616 /nfs/dbraw/zinc/20/56/16/563205616.db2.gz ZRGNHLVJDQJHPA-UHFFFAOYSA-N -1 3 485.475 4.135 1 30 JIEFHM O=C(N[O-])[C@@H](CCn1nnc2ccccc2c1=O)CSc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000001494448 562920416 /nfs/dbraw/zinc/92/04/16/562920416.db2.gz NOCFVGZKPITVEY-SFHVURJKSA-N -1 3 480.977 4.416 1 30 JIEFHM C=CC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1c[nH]c2ccccc12 ZINC000003821593 562929323 /nfs/dbraw/zinc/92/93/23/562929323.db2.gz PJKWYBIJVPNFJI-FBLLAGFSSA-N -1 3 475.589 4.438 1 30 JIEFHM CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=N)NCCC(=O)[O-])cc1 ZINC000029129230 563096740 /nfs/dbraw/zinc/09/67/40/563096740.db2.gz SNKKIRHQIJPOAM-UHFFFAOYSA-N -1 3 482.968 4.170 1 30 JIEFHM C=C(C)[C@H]1COc2c(C)cc3oc4c([C@H](OC)[C@@H]5OC5(C)C)ccc(=O)c-4c([O-])c3c2[C@@H]1O ZINC000040863253 563150492 /nfs/dbraw/zinc/15/04/92/563150492.db2.gz GHOFXWXPHPERFR-HYWGBUEBSA-N -1 3 452.503 4.443 1 30 JIEFHM C=C(C)[C@H]1COc2c(C)cc3oc4c([C@H](OC)[C@@H]5OC5(C)C)ccc([O-])c4c(=O)c3c2[C@@H]1O ZINC000040863253 563150494 /nfs/dbraw/zinc/15/04/94/563150494.db2.gz GHOFXWXPHPERFR-HYWGBUEBSA-N -1 3 452.503 4.443 1 30 JIEFHM CC(C)(C)OC(=O)n1cc([C@@H]2CN([O-])C(=O)[C@@]23CCC(=O)N3Cc2ccccc2)c2ccccc21 ZINC000005579680 562934238 /nfs/dbraw/zinc/93/42/38/562934238.db2.gz DNTZMDPLXXVPOG-KDYSTLNUSA-N -1 3 475.545 4.301 1 30 JIEFHM CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)[C@@]2(O)C=CC(=O)C3=C([O-])c4ccccc4C(=O)[C@]132 ZINC000005801299 562934804 /nfs/dbraw/zinc/93/48/04/562934804.db2.gz RTBOMKWEXBKWIQ-FTJBHMTQSA-N -1 3 477.900 4.133 1 30 JIEFHM CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)N[O-])C(C)(C)C)c1ccccc1 ZINC000027652881 563048847 /nfs/dbraw/zinc/04/88/47/563048847.db2.gz URGYPDKRIKINRO-GIFXNVAJSA-N 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CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)c1ccccc1 ZINC000026290776 563025697 /nfs/dbraw/zinc/02/56/97/563025697.db2.gz FWNRCECLAVXIOV-GKBBYZSKSA-N -1 3 489.616 4.302 1 30 JIEFHM N#Cc1ccccc1-c1ccc(N2CC[C@@H]([N-]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979632 563090444 /nfs/dbraw/zinc/09/04/44/563090444.db2.gz DRSCUEUJYYKHLG-FMAYLGMYSA-N -1 3 484.990 4.031 1 30 JIEFHM CC(C)=CC[C@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000013328131 562962052 /nfs/dbraw/zinc/96/20/52/562962052.db2.gz ZRQNGEMSRIKRHE-JOCSGSGBSA-N -1 3 462.454 4.113 1 30 JIEFHM CC(C)=CC[C@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000013328131 562962053 /nfs/dbraw/zinc/96/20/53/562962053.db2.gz ZRQNGEMSRIKRHE-JOCSGSGBSA-N -1 3 462.454 4.113 1 30 JIEFHM O=C(N[O-])C1(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCN(CCc2ccccc2)CC1 ZINC000013674616 562983059 /nfs/dbraw/zinc/98/30/59/562983059.db2.gz PUHDBKGWNNZTBP-UHFFFAOYSA-N -1 3 494.613 4.083 1 30 JIEFHM COc1cc(Cn2c(CCc3ccccc3)nc3cc(CCC(=O)N[O-])ccc32)cc(OC)c1OC ZINC000040393437 563138480 /nfs/dbraw/zinc/13/84/80/563138480.db2.gz PUOYVRKIQWZKMS-UHFFFAOYSA-N -1 3 489.572 4.334 1 30 JIEFHM COc1cc(C(N=Nc2ccccc2)c2nc(-c3ccc(Cl)cc3)n[n-]c2=O)cc(OC)c1OC ZINC000040917175 563155807 /nfs/dbraw/zinc/15/58/07/563155807.db2.gz NJSMLVAUHOLHTH-XHLNEMQHSA-N -1 3 491.935 4.376 1 30 JIEFHM CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4cccnc4)nc4ccccc34)cc2)C[C@@H]1C(=O)N[O-] ZINC000040974529 563161756 /nfs/dbraw/zinc/16/17/56/563161756.db2.gz BDVFOWBSUKDWDA-GIGWZHCTSA-N -1 3 497.551 4.493 1 30 JIEFHM CC(C)ON(CC(=O)N[O-])S(=O)(=O)c1ccc(/C=C/c2ccc(-c3ccccc3)cc2)cc1 ZINC000043014802 563164425 /nfs/dbraw/zinc/16/44/25/563164425.db2.gz ZQBRASLBYJYZLM-CMDGGOBGSA-N -1 3 466.559 4.360 1 30 JIEFHM COc1cc2cc(c1)COc1ccccc1NC(=O)[C@H](CCCCCC(=O)N[O-])OC/C=C\2 ZINC000059151445 563208888 /nfs/dbraw/zinc/20/88/88/563208888.db2.gz LMOIMHSPFQECJG-YLNCNTMDSA-N -1 3 454.523 4.081 1 30 JIEFHM N#Cc1ccccc1-c1ccc(N2CC[C@H]([N-]S(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979639 563090453 /nfs/dbraw/zinc/09/04/53/563090453.db2.gz DRSCUEUJYYKHLG-RDELFYGPSA-N -1 3 484.990 4.031 1 30 JIEFHM Cn1c(=O)[n-]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043078770 563166892 /nfs/dbraw/zinc/16/68/92/563166892.db2.gz LRBCZKVFBXFUBX-CQSZACIVSA-N -1 3 493.363 4.276 1 30 JIEFHM CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)[N-]C1=NN=C(c2ccc(Cl)cc2)CS1 ZINC000013864148 563003858 /nfs/dbraw/zinc/00/38/58/563003858.db2.gz JOKZNFFZUNYVMR-SFHVURJKSA-N -1 3 465.000 4.107 1 30 JIEFHM COc1cc(CNC(=S)NCc2ccc(Cl)cc2)cc(I)c1[O-] ZINC000022309196 563016723 /nfs/dbraw/zinc/01/67/23/563016723.db2.gz PTOWLMLOPOFEIW-UHFFFAOYSA-N -1 3 462.740 4.234 1 30 JIEFHM CC[C@@H](C)N(CC(=O)N[O-])C(=O)CN(Cc1ccccc1)C(=O)Nc1cccc2ccccc21 ZINC000026729250 563034136 /nfs/dbraw/zinc/03/41/36/563034136.db2.gz RFVDXPXDUMYMOB-LJQANCHMSA-N -1 3 462.550 4.006 1 30 JIEFHM CCCCCCCOc1c(Br)cc(C[NH2+]CCCP(=O)([O-])[O-])cc1OC ZINC000036178312 563123415 /nfs/dbraw/zinc/12/34/15/563123415.db2.gz DQXSYKMXKITFAL-UHFFFAOYSA-N -1 3 452.326 4.464 1 30 JIEFHM CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)[C@@]2(O)C=CC(=O)C3=C([O-])c4ccccc4C(=O)[C@@]132 ZINC000005801301 562934815 /nfs/dbraw/zinc/93/48/15/562934815.db2.gz RTBOMKWEXBKWIQ-CLJLJLNGSA-N -1 3 477.900 4.133 1 30 JIEFHM C[C@@](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)(NCc1ccc2ccccc2c1)C(=O)N[O-] ZINC000013918071 563004702 /nfs/dbraw/zinc/00/47/02/563004702.db2.gz MHIFGXNSNUWQOT-MHZLTWQESA-N -1 3 490.581 4.460 1 30 JIEFHM C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)N[O-])cc32)ccc1F ZINC000045355527 563192363 /nfs/dbraw/zinc/19/23/63/563192363.db2.gz ISCACOSJZYPVNU-UHFFFAOYSA-N -1 3 452.486 4.337 1 30 JIEFHM CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)[N-]C1=NN=C(c2ccc(Cl)cc2)CS1 ZINC000013864149 563003801 /nfs/dbraw/zinc/00/38/01/563003801.db2.gz JOKZNFFZUNYVMR-GOSISDBHSA-N -1 3 465.000 4.107 1 30 JIEFHM COc1ccc2c(c1)c1c3c(c4c5cc(OC)ccc5n(CCC#N)c4c1n2C)C(=O)[N-]C3=O ZINC000014944034 563006541 /nfs/dbraw/zinc/00/65/41/563006541.db2.gz KDSNLSHGOJHLPI-UHFFFAOYSA-N -1 3 452.470 4.254 1 30 JIEFHM Cc1ccccc1[C@@H]1CCN(Cc2cccnc2)[C@@H](c2ccccc2)[C@H]1C(=O)N[C@H](CS)C(=O)[O-] ZINC000028713142 563077314 /nfs/dbraw/zinc/07/73/14/563077314.db2.gz LYPFZFHVEADHAK-QYOOZWMWSA-N -1 3 489.641 4.236 1 30 JIEFHM Cc1cc(COc2cccc([C@@]3(C(=O)NCc4ccccc4)C[C@H]3C(=O)N[O-])c2)c2ccccc2n1 ZINC000029135539 563098104 /nfs/dbraw/zinc/09/81/04/563098104.db2.gz MNWRESBWEYCTLP-SVEHJYQDSA-N -1 3 481.552 4.202 1 30 JIEFHM O=C(N[O-])[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000035271215 563119683 /nfs/dbraw/zinc/11/96/83/563119683.db2.gz INCUDSXJGYOOBU-OAQYLSRUSA-N -1 3 458.436 4.478 1 30 JIEFHM COc1c([O-])cc2c(c1CO)C(=O)C=C1[C@@]2(C)CC[C@]2(C)[C@@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C ZINC000040847438 563149357 /nfs/dbraw/zinc/14/93/57/563149357.db2.gz IZDJSAJVSZKIGM-UXFWJREPSA-N -1 3 482.617 4.466 1 30 JIEFHM CC[C@H](C)N(CC(=O)N[O-])C(=O)CN(Cc1ccccc1)C(=O)Nc1cccc2ccccc21 ZINC000026729255 563034172 /nfs/dbraw/zinc/03/41/72/563034172.db2.gz RFVDXPXDUMYMOB-IBGZPJMESA-N -1 3 462.550 4.006 1 30 JIEFHM O=C(Nc1nc([C@@H](Cc2ccccc2)C(=O)N[O-])cs1)c1cccc(COc2ccccc2)n1 ZINC000028459629 563064550 /nfs/dbraw/zinc/06/45/50/563064550.db2.gz SHGKPNDEAARIND-HXUWFJFHSA-N -1 3 474.542 4.201 1 30 JIEFHM O=C(CCCCCN1C(=O)c2ccccc2N(Cc2ccccc2)C(=O)[C@@H]1Cc1ccccc1)N[O-] ZINC000028824356 563081880 /nfs/dbraw/zinc/08/18/80/563081880.db2.gz CUNOJANIIITWOQ-SANMLTNESA-N -1 3 485.584 4.353 1 30 JIEFHM CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2ccccc2)Cc2ccc(cc2)OCCCCC[C@@H]1C(=O)N[O-] ZINC000003821630 562929336 /nfs/dbraw/zinc/92/93/36/562929336.db2.gz VYGKNAIULXUTGK-GVAUOCQISA-N -1 3 480.605 4.334 1 30 JIEFHM CCCCN(CC(=O)N(CC(=O)N[O-])[C@H](C)CC)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000026722164 563033854 /nfs/dbraw/zinc/03/38/54/563033854.db2.gz OHBUDNXYSLNZHZ-LJQANCHMSA-N -1 3 470.570 4.245 1 30 JIEFHM O=C1c2ccccc2C2=C1[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000042967230 563163865 /nfs/dbraw/zinc/16/38/65/563163865.db2.gz FXGCRHYNPRQYMK-CYBMUJFWSA-N -1 3 479.336 4.266 1 30 JIEFHM CC(C)(C)OC(=O)n1cc([C@H]2CN([O-])C(=O)[C@@]23CCC(=O)N3Cc2ccccc2)c2ccccc21 ZINC000005579682 562934264 /nfs/dbraw/zinc/93/42/64/562934264.db2.gz DNTZMDPLXXVPOG-JIPXPUAJSA-N -1 3 475.545 4.301 1 30 JIEFHM O=C(Nc1nc([C@H](Cc2ccccc2)C(=O)N[O-])cs1)c1cccc(COc2ccccc2)n1 ZINC000028459626 563064522 /nfs/dbraw/zinc/06/45/22/563064522.db2.gz SHGKPNDEAARIND-FQEVSTJZSA-N -1 3 474.542 4.201 1 30 JIEFHM CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)c(Cl)c2)C[C@@H]1C(=O)N[O-] ZINC000040973767 563161563 /nfs/dbraw/zinc/16/15/63/563161563.db2.gz QDNVXUBEGWVOKL-CLOONOSVSA-N -1 3 468.937 4.393 1 30 JIEFHM