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-])c1ccc(NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC[P@](=O)([O-])O)cc1 ZINC000001534882 562920597 /nfs/dbraw/zinc/92/05/97/562920597.db2.gz JDKUZYYBXRCCFM-NRFANRHFSA-N -2 0 454.419 3.326 1 0 JGAFRL O=C([O-])CC[C@@H](NC(=O)c1ccc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc1)C(=O)[O-] ZINC000001650385 562922386 /nfs/dbraw/zinc/92/23/86/562922386.db2.gz JEHXUBMCFSZBMA-OAHLLOKOSA-N -2 0 462.384 3.440 1 0 JGAFRL CCN(Cc1ccc2nc(CO)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000013726093 562984864 /nfs/dbraw/zinc/98/48/64/562984864.db2.gz XTMZVZPWKJRHTQ-QFIPXVFZSA-N -2 0 499.951 3.455 1 0 JGAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)NCc1nc(CC2CCCCC2)cs1 ZINC000026404381 563027742 /nfs/dbraw/zinc/02/77/42/563027742.db2.gz FQTHMIWOOAGILS-FQEVSTJZSA-N -2 0 495.538 3.101 1 0 JGAFRL COc1ccc(Cn2[n-]c(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)c(OCC(=O)[O-])c1 ZINC000028768112 563078859 /nfs/dbraw/zinc/07/88/59/563078859.db2.gz PAIUNZQVDFIRBG-UHFFFAOYSA-N -2 0 480.395 3.035 1 0 JGAFRL CC(C)C[C@H](O[P@](=O)([O-])[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000029328705 563100508 /nfs/dbraw/zinc/10/05/08/563100508.db2.gz KUUHEZDFPLMXFM-WDSOQIARSA-N -2 0 486.502 3.491 1 0 JGAFRL C[C@H](O[P@](=O)([O-])[C@@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000040475147 563144381 /nfs/dbraw/zinc/14/43/81/563144381.db2.gz MEDACFPWUJRLOU-YYWHXJBOSA-N -2 0 488.477 3.041 1 0 JGAFRL O=C([O-])C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1)C(=O)[O-] ZINC000045228696 563180553 /nfs/dbraw/zinc/18/05/53/563180553.db2.gz WKTZIJRBTOOKKA-ROUUACIJSA-N -2 0 479.316 3.309 1 0 JGAFRL NC(=O)c1cc(CNC(=O)c2ccc(OP(=O)([O-])[O-])cc2)ccc1OCC1CCCCC1 ZINC000026180894 563023748 /nfs/dbraw/zinc/02/37/48/563023748.db2.gz ZJCVHWSYYIBAPQ-UHFFFAOYSA-N -2 0 462.439 3.146 1 0 JGAFRL COc1ccc2c(ccc(Br)c2C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])c1C(F)(F)F ZINC000028376169 563062690 /nfs/dbraw/zinc/06/26/90/563062690.db2.gz VRJCTMWMFYEYOM-SNVBAGLBSA-N -2 0 464.190 3.287 1 0 JGAFRL CC(C)C[C@@H](O[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000029340943 563101015 /nfs/dbraw/zinc/10/10/15/563101015.db2.gz WPUXZWKBJRFUJC-ZWKOTPCHSA-N -2 0 472.475 3.103 1 0 JGAFRL C/C(=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)CN1C(=O)c2ccccc2C1=O ZINC000036330522 563125977 /nfs/dbraw/zinc/12/59/77/563125977.db2.gz QGRDFFXXOTYLEH-KIYZNAMYSA-N -3 0 459.328 3.182 1 0 in-vivo JGAFRL Nc1ncnc2c1nc(-c1ccc(P(=O)([O-])[O-])o1)n2CC(c1ccccc1)c1ccccc1 ZINC000040404662 563139865 /nfs/dbraw/zinc/13/98/65/563139865.db2.gz CGZUQSDENZNRGW-UHFFFAOYSA-N -2 0 461.418 3.304 1 0 JGAFRL O=C([O-])C[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(F)cccc1F)C(=O)[O-] ZINC000040892111 563153283 /nfs/dbraw/zinc/15/32/83/563153283.db2.gz WEEHEEVZOFHCHH-KRWDZBQOSA-N -2 0 457.389 3.420 1 0 JGAFRL O=C([O-])c1ccc(NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC[P@](=O)([O-])O)cc1 ZINC000013900386 563004410 /nfs/dbraw/zinc/00/44/10/563004410.db2.gz JDKUZYYBXRCCFM-OAQYLSRUSA-N -2 0 454.419 3.326 1 0 JGAFRL O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]([NH2+]CP(=O)([O-])[O-])C1CCCCC1 ZINC000026655401 563032356 /nfs/dbraw/zinc/03/23/56/563032356.db2.gz PLBVLVOORHYKJM-VXKWHMMOSA-N -2 0 474.494 3.139 1 0 JGAFRL COc1ccc2c(c1)c(CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000028252713 563059001 /nfs/dbraw/zinc/05/90/01/563059001.db2.gz ZKMNAPYWOHUOQI-IBGZPJMESA-N -2 0 486.908 3.277 1 0 JGAFRL Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])CCCC3)cc2)c1 ZINC000040505186 563144913 /nfs/dbraw/zinc/14/49/13/563144913.db2.gz YPLDNNZUGUEAPO-OAQYLSRUSA-N -2 0 482.533 3.220 1 0 JGAFRL O=[P@@]([O-])(O)[C@H](Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026006181 563021637 /nfs/dbraw/zinc/02/16/37/563021637.db2.gz XVTHDQIYTRAPLI-RBBKRZOGSA-N -2 0 493.460 3.215 1 0 JGAFRL CNC(=O)c1cc(CNC(=O)c2ccc(OP(=O)([O-])[O-])cc2)ccc1OCC1CCCCC1 ZINC000026173498 563023406 /nfs/dbraw/zinc/02/34/06/563023406.db2.gz JQDLIUWVBJSBOB-UHFFFAOYSA-N -2 0 476.466 3.407 1 0 JGAFRL C[C@H](CSC[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)[O-])C(=O)N1c2ccccc2C[C@H]1C(=O)[O-] ZINC000027318032 563042715 /nfs/dbraw/zinc/04/27/15/563042715.db2.gz USWJFSOJIQRNLK-DJDZNOHASA-N -2 0 496.585 3.077 1 0 JGAFRL CCN(Cc1ccc2ncnc(SC)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000028108676 563056385 /nfs/dbraw/zinc/05/63/85/563056385.db2.gz JOFMQBUKIHBPLY-HXUWFJFHSA-N -2 0 482.562 3.426 1 0 JGAFRL C/C(=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-])COC(=O)c1cccc(C(=O)c2ccccc2)c1 ZINC000036330527 563126039 /nfs/dbraw/zinc/12/60/39/563126039.db2.gz TVKJCTARWUXOGZ-GXDHUFHOSA-N -3 0 470.307 3.247 1 0 in-vivo JGAFRL O=C([O-])C[C@H](NC(=O)CCCNC(=O)c1cccc(-c2ccc(Cl)c(Cl)c2)c1)C(=O)[O-] ZINC000045169072 563174028 /nfs/dbraw/zinc/17/40/28/563174028.db2.gz IYNPMEGGYAIRCL-KRWDZBQOSA-N -2 0 467.305 3.215 1 0 JGAFRL O=[P@@]([O-])(O)[C@@H](Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026006176 563021593 /nfs/dbraw/zinc/02/15/93/563021593.db2.gz XVTHDQIYTRAPLI-UNMCSNQZSA-N -2 0 493.460 3.215 1 0 JGAFRL CC(=O)Nc1ccc(NC(=O)CCCCC(=O)Nc2ccc(NC(C)=O)cc2C(=O)[O-])c(C(=O)[O-])c1 ZINC000026579713 563031308 /nfs/dbraw/zinc/03/13/08/563031308.db2.gz JBGDRCSZUVDZBW-UHFFFAOYSA-N -2 0 498.492 3.137 1 0 JGAFRL Cc1ccccc1C[C@H]([NH2+]CP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000026651101 563032051 /nfs/dbraw/zinc/03/20/51/563032051.db2.gz OYOZJKFWWAKHED-ZEQRLZLVSA-N -2 0 496.500 3.110 1 0 JGAFRL CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(CC(C)C)[C@@H](C)C(=O)[O-])cc1OC(C)C)C(=O)[O-] ZINC000028770715 563079164 /nfs/dbraw/zinc/07/91/64/563079164.db2.gz WNHAFNGMVCOVIA-LPHOPBHVSA-N -2 0 464.559 3.274 1 0 JGAFRL C/C(=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-])COC(=O)c1ccc(C(=O)c2ccccc2)cc1 ZINC000034074950 563112104 /nfs/dbraw/zinc/11/21/04/563112104.db2.gz VYOANQROSOQCCL-SDNWHVSQSA-N -3 0 470.307 3.247 1 0 JGAFRL CC(C)C[C@H](C[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000013651502 562981559 /nfs/dbraw/zinc/98/15/59/562981559.db2.gz HGEVDUZPUUOAEB-MOPGFXCFSA-N -2 0 470.503 3.419 1 0 JGAFRL Cc1nn(Cc2cccc(OP(=O)([O-])[O-])c2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12 ZINC000028522608 563066600 /nfs/dbraw/zinc/06/66/00/563066600.db2.gz SMDXSXGPYSEANZ-UHFFFAOYSA-N -2 0 477.417 3.243 1 0 JGAFRL COC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OCCCc2ccc(O)cc2)cc1O ZINC000013760684 562989519 /nfs/dbraw/zinc/98/95/19/562989519.db2.gz PEHFMYWGWHPKOC-UHFFFAOYSA-N -2 0 466.442 3.316 1 0 JGAFRL O=C([O-])COc1cccc(Cn2[n-]c(C(F)(F)F)c(Cc3ccc4c(c3)OCO4)c2=O)c1 ZINC000028766543 563078697 /nfs/dbraw/zinc/07/86/97/563078697.db2.gz UNKKHWFRHNYMRO-UHFFFAOYSA-N -2 0 450.369 3.026 1 0 JGAFRL Cc1ccc(CCC[C@H](CC(=O)[O-])C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)[O-])cc1 ZINC000013558498 562974358 /nfs/dbraw/zinc/97/43/58/562974358.db2.gz KLIVJDFDIVVAGE-YADHBBJMSA-N -2 0 474.598 3.455 1 0 JGAFRL CC(C)C[C@H](N[P@@](=O)([O-])Oc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000013861240 563002463 /nfs/dbraw/zinc/00/24/63/563002463.db2.gz NURXNUNRGNGGAB-SFTDATJTSA-N -2 0 473.466 3.464 1 0 JGAFRL O=[P@@]([O-])(O)[C@H](Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026010640 563021722 /nfs/dbraw/zinc/02/17/22/563021722.db2.gz VICZFKNTXNDQOA-NZQKXSOJSA-N -2 0 493.460 3.215 1 0 JGAFRL CC(C)C[C@H](NC(=O)c1ccc(C(=O)N(CC(C)C)[C@H](C)C(=O)[O-])cc1OC(C)C)C(=O)[O-] ZINC000028770716 563079140 /nfs/dbraw/zinc/07/91/40/563079140.db2.gz WNHAFNGMVCOVIA-APWZRJJASA-N -2 0 464.559 3.274 1 0 JGAFRL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4N)c3O)nc2c1 ZINC000006061812 562936734 /nfs/dbraw/zinc/93/67/34/562936734.db2.gz KLIWSPNZLMZLEF-CQSZACIVSA-N -2 0 459.462 3.112 1 0 in-vitro JGAFRL O=C([N-]S(=O)(=O)Cc1ccccc1)c1ccc2cc(C(F)(F)P(=O)([O-])[O-])ccc2c1 ZINC000013538396 562972922 /nfs/dbraw/zinc/97/29/22/562972922.db2.gz DCYOPQUMFFTNAV-UHFFFAOYSA-N -3 0 455.375 3.327 1 0 JGAFRL C[C@H](c1ccccc1)[C@H]([NH2+]CP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000026657219 563032549 /nfs/dbraw/zinc/03/25/49/563032549.db2.gz CVTQKTZYWUYCJJ-DKLXNKCPSA-N -2 0 496.500 3.363 1 0 JGAFRL CC(C)C[C@H](NC(=O)OCc1ccccc1)[P@@](=O)([O-])O[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)[O-] ZINC000058532979 563206901 /nfs/dbraw/zinc/20/69/01/563206901.db2.gz KUUHEZDFPLMXFM-NZSAHSFTSA-N -2 0 486.502 3.491 1 0 JGAFRL [NH3+][C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC(=O)[O-])[C@@H](O)CCCC(=O)[O-])C(=O)[O-] ZINC000085589056 571784246 /nfs/dbraw/zinc/78/42/46/571784246.db2.gz HVLRBLGTGJGVCX-RHSCJZQUSA-N -2 0 469.600 3.376 1 0 endogenous,in-man JGAFRL Cc1nc(C(=O)[O-])c2n1-c1ccccc1[C@@](c1ccccc1)([C@H](Oc1nc(C)cc(C)n1)C(=O)[O-])NC2 ZINC000013561031 562975505 /nfs/dbraw/zinc/97/55/05/562975505.db2.gz JGCMJLQTOLPTCY-KCWPFWIISA-N -2 0 499.527 3.165 1 0 JGAFRL O=C([O-])c1ccc2c(c1)/C(=C\c1cccc(/C=C3/C(=O)Nc4ccc(C(=O)[O-])cc43)n1)C(=O)N2 ZINC000040404092 563139836 /nfs/dbraw/zinc/13/98/36/563139836.db2.gz AFBRJXCPYJFKQD-XOBNHNQQSA-N -2 0 453.410 3.463 1 0 JGAFRL O=[P@@]([O-])(O)[C@@H](Cc1ccc2c(c1)OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026006419 563021619 /nfs/dbraw/zinc/02/16/19/563021619.db2.gz VICZFKNTXNDQOA-OFNKIYASSA-N -2 0 493.460 3.215 1 0 JGAFRL C[C@H](O[P@](=O)([O-])[C@@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000026939713 563037637 /nfs/dbraw/zinc/03/76/37/563037637.db2.gz MEDACFPWUJRLOU-WMQCIHAUSA-N -2 0 488.477 3.041 1 0 JGAFRL C[C@H](O[P@](=O)([O-])[C@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000253636471 581095533 /nfs/dbraw/zinc/09/55/33/581095533.db2.gz MEDACFPWUJRLOU-DZFGPLHGSA-N -2 0 488.477 3.041 1 0 JGAFRL O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)[NH2+]CP(=O)([O-])[O-] ZINC000013805016 562995106 /nfs/dbraw/zinc/99/51/06/562995106.db2.gz HGHPDYKGLTVDPS-SFTDATJTSA-N -2 0 496.456 3.034 1 0 JGAFRL O=[P@@]([O-])(O)[C@H](Cc1ccc2c(c1)OCO2)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026006425 563021607 /nfs/dbraw/zinc/02/16/07/563021607.db2.gz VICZFKNTXNDQOA-NFBKMPQASA-N -2 0 493.460 3.215 1 0 JGAFRL O=C([O-])CC[C@H](NC(=O)c1ccc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc1)C(=O)[O-] ZINC000031871841 563108746 /nfs/dbraw/zinc/10/87/46/563108746.db2.gz JEHXUBMCFSZBMA-HNNXBMFYSA-N -2 0 462.384 3.440 1 0 JGAFRL O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1ccccc1[N-]S(=O)(=O)c1cc2ccccc2[nH]1 ZINC000035065003 563118747 /nfs/dbraw/zinc/11/87/47/563118747.db2.gz KATIJIWRKCQFSC-NRFANRHFSA-N -2 0 463.515 3.394 1 0 JGAFRL CS(=O)(=O)[N-]n1c(=O)c2cc(-c3ccccc3)sc2nc1Sc1ccccc1C(=O)[O-] ZINC000038515444 563134954 /nfs/dbraw/zinc/13/49/54/563134954.db2.gz CWSHIEMMFHSFMA-UHFFFAOYSA-N -2 0 473.557 3.478 1 0 JGAFRL COc1c(-c2c[nH]cn2)ccc([N-]S(=O)(=O)c2ccc(F)cc2Br)c1C(=O)[O-] ZINC000014965075 563009062 /nfs/dbraw/zinc/00/90/62/563009062.db2.gz XRCWLPZDFKGZCV-UHFFFAOYSA-N -2 0 470.276 3.486 1 0 JGAFRL O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)[NH2+]CP(=O)([O-])[O-] ZINC000027555278 563046421 /nfs/dbraw/zinc/04/64/21/563046421.db2.gz HGHPDYKGLTVDPS-LEWJYISDSA-N -2 0 496.456 3.034 1 0 JGAFRL O=C([O-])CNC(=O)[C@@H](C[C@H](COc1ccccc1)C(=O)[O-])Oc1ccc(-c2ccccc2)cc1 ZINC000027754608 563051330 /nfs/dbraw/zinc/05/13/30/563051330.db2.gz KEBNPMOYHMNBOJ-NFBKMPQASA-N -2 0 463.486 3.472 1 0 JGAFRL O=C([O-])c1nn2c(c1C(=O)[O-])c1cc(NC(=O)NCCc3ccccc3)c(Cl)cc1[nH]c2=O ZINC000029060953 563093883 /nfs/dbraw/zinc/09/38/83/563093883.db2.gz XLQVMWYDKDWWBO-UHFFFAOYSA-N -2 0 469.841 3.002 1 0 JGAFRL O=C([O-])CC[C@@H](NS(=O)(=O)c1ccc2cc(OCCCc3ccccc3)ccc2c1)C(=O)[O-] ZINC000040848186 563149525 /nfs/dbraw/zinc/14/95/25/563149525.db2.gz HYGXSIARDUDLTA-JOCHJYFZSA-N -2 0 471.531 3.448 1 0 JGAFRL C[C@H](O[P@](=O)([O-])[C@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000253636474 581095413 /nfs/dbraw/zinc/09/54/13/581095413.db2.gz MEDACFPWUJRLOU-IOMROCGXSA-N -2 0 488.477 3.041 1 0 JGAFRL O=C([C@@H](O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(OP(=O)([O-])[O-])c1 ZINC000006718131 562938157 /nfs/dbraw/zinc/93/81/57/562938157.db2.gz IEIFUEKLMPCTMH-PMACEKPBSA-N -2 0 451.362 3.174 1 0 JGAFRL O=[P@@]([O-])(O)[C@@H](Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[n-]1 ZINC000026010634 563021700 /nfs/dbraw/zinc/02/17/00/563021700.db2.gz VICZFKNTXNDQOA-REWPJTCUSA-N -2 0 493.460 3.215 1 0 JGAFRL C[C@H]([NH2+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-])P(=O)([O-])[O-] ZINC000026660455 563032742 /nfs/dbraw/zinc/03/27/42/563032742.db2.gz BNGVWMNLGADUIP-DKLXNKCPSA-N -2 0 496.500 3.190 1 0 JGAFRL CCCCc1ccc(C(=O)NCC(=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000028254402 563059155 /nfs/dbraw/zinc/05/91/55/563059155.db2.gz FXXYBMSBOZFDKV-UHFFFAOYSA-N -2 0 462.502 3.419 1 0 JGAFRL O=C([O-])CCC(=O)N/C(=C\c1ccc(Oc2ccccc2I)cc1)C(=O)[O-] ZINC000028477617 563066196 /nfs/dbraw/zinc/06/61/96/563066196.db2.gz XDKQTRIIZQKNSG-PTNGSMBKSA-N -2 0 481.242 3.490 1 0 JGAFRL CCC(c1c([O-])c(C(C)=O)c([O-])c(C(C)=O)c1O)c1c(O)c(C(C)=O)c([O-])c(C(C)=O)c1O ZINC000045373104 563193929 /nfs/dbraw/zinc/19/39/29/563193929.db2.gz FIPKKWGUZOAROR-UHFFFAOYSA-N -3 0 460.435 3.273 1 0 JGAFRL C[C@@H](O[P@](=O)([O-])[C@@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000040475148 581095497 /nfs/dbraw/zinc/09/54/97/581095497.db2.gz MEDACFPWUJRLOU-QMMLZNLJSA-N -2 0 488.477 3.041 1 0 JGAFRL CC(C)C[C@H](NC(=O)[C@H](CC(C)C)O[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-] ZINC000013651476 562981574 /nfs/dbraw/zinc/98/15/74/562981574.db2.gz WPUXZWKBJRFUJC-ROUUACIJSA-N -2 0 472.475 3.103 1 0 JGAFRL CC1(C)CC2(CC(C)(C)c3cc(S(=O)(=O)[O-])c(O)cc32)c2cc(O)c(S(=O)(=O)[O-])cc21 ZINC000026154845 563022532 /nfs/dbraw/zinc/02/25/32/563022532.db2.gz KCRHWRGGABYXEI-UHFFFAOYSA-N -2 0 468.549 3.240 1 0 JGAFRL CCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1 ZINC000029337038 563100873 /nfs/dbraw/zinc/10/08/73/563100873.db2.gz BYKXWUVZFQIAHX-QGZVFWFLSA-N -2 0 486.550 3.170 1 0 JGAFRL COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)s2)cc1 ZINC000034801793 563115689 /nfs/dbraw/zinc/11/56/89/563115689.db2.gz BDLOAWYPUGHWAJ-KRWDZBQOSA-N -2 0 476.532 3.082 1 0 JGAFRL CCN(Cc1ccc2ncnc(SC)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000013820647 562997557 /nfs/dbraw/zinc/99/75/57/562997557.db2.gz JOFMQBUKIHBPLY-FQEVSTJZSA-N -2 0 482.562 3.426 1 0 JGAFRL COc1ccc2c(ccc(Br)c2C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c1C(F)(F)F ZINC000028376162 563062725 /nfs/dbraw/zinc/06/27/25/563062725.db2.gz VRJCTMWMFYEYOM-JTQLQIEISA-N -2 0 464.190 3.287 1 0 JGAFRL COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)s2)cc1 ZINC000034801794 563115688 /nfs/dbraw/zinc/11/56/88/563115688.db2.gz BDLOAWYPUGHWAJ-QGZVFWFLSA-N -2 0 476.532 3.082 1 0 JGAFRL CC(C)C[C@H](O[P@](=O)([O-])[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)[O-] ZINC000040785948 563148518 /nfs/dbraw/zinc/14/85/18/563148518.db2.gz KUUHEZDFPLMXFM-NEWSRXKRSA-N -2 0 486.502 3.491 1 0 JGAFRL O=C([O-])c1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)[O-])cc3C2=O)cc1O ZINC000049037156 563199149 /nfs/dbraw/zinc/19/91/49/563199149.db2.gz VQFJDXWGHIQLGD-UHFFFAOYSA-N -2 0 480.816 3.495 1 0 JGAFRL C[C@@H](O[P@](=O)([O-])[C@@H](CCc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000026939708 581095462 /nfs/dbraw/zinc/09/54/62/581095462.db2.gz MEDACFPWUJRLOU-UIFIKXQLSA-N -2 0 488.477 3.041 1 0 JGAFRL