smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cnn(-c2cc(Cl)c(Oc3ccc([O-])c(S(=O)(=O)NC4CCCCC4)c3)c(Cl)c2)c(=O)[n-]1 ZINC000001550626 561677427 /nfs/dbraw/zinc/67/74/27/561677427.db2.gz PRIYYGPQKYVTFA-UHFFFAOYSA-N -2 0 527.386 3.337 1 0 KGAFRL Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(OCC(=O)[O-])c(P(=O)([O-])[O-])c3)nc21 ZINC000001554112 561677677 /nfs/dbraw/zinc/67/76/77/561677677.db2.gz XHHPUQMHNMMJCE-UHFFFAOYSA-N -3 0 551.279 3.312 1 0 KGAFRL Cc1cc(Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c2ccccc2[nH+]1 ZINC000001649348 561678341 /nfs/dbraw/zinc/67/83/41/561678341.db2.gz HKPYHWIELLOOGJ-UHFFFAOYSA-N -2 0 524.554 3.180 1 0 KGAFRL O=C([O-])CC[C@H](NC(=O)c1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)[O-])cc1)C(=O)[O-] ZINC000001651369 561678643 /nfs/dbraw/zinc/67/86/43/561678643.db2.gz BZUKCYDBVVLSEX-HNNXBMFYSA-N -3 0 520.420 3.007 1 0 KGAFRL O=C([O-])CC[C@@H](NC(=O)c1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2C(=O)[O-])cc1)C(=O)[O-] ZINC000001857436 561679635 /nfs/dbraw/zinc/67/96/35/561679635.db2.gz XVAXMBMHVWFMKJ-CQSZACIVSA-N -3 0 506.393 3.138 1 0 KGAFRL O=C([O-])CC[C@@H](NC(=O)c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)[O-])cc1)C(=O)[O-] ZINC000001857772 561679588 /nfs/dbraw/zinc/67/95/88/561679588.db2.gz QRESJFSMNUVOBN-CQSZACIVSA-N -3 0 506.393 3.138 1 0 KGAFRL CC(C)C[C@H]([NH2+][C@@H](CCc1ccccc1)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000003795596 561682499 /nfs/dbraw/zinc/68/24/99/561682499.db2.gz BGHPOLZHWXBMGO-KMDXXIMOSA-N -2 0 515.547 3.421 1 0 KGAFRL O=C([O-])c1ccc(NC(=O)OCc2cn(-c3cc4nc(C(=O)[O-])c(=O)[nH]c4cc3C(F)(F)F)cn2)cc1 ZINC000003922786 561686060 /nfs/dbraw/zinc/68/60/60/561686060.db2.gz AEFZZVQZPBFFPN-UHFFFAOYSA-N -2 0 517.376 3.273 1 0 KGAFRL CC(C)C[C@H]([NH2+][C@@H](CCc1ccc(O)cc1)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000003931920 561687620 /nfs/dbraw/zinc/68/76/20/561687620.db2.gz VPYRQVBWFJEUQC-KMDXXIMOSA-N -2 0 531.546 3.126 1 0 KGAFRL CCCCCN(CCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O)C(C)C ZINC000003978755 561692158 /nfs/dbraw/zinc/69/21/58/561692158.db2.gz CIABKNUIMXQZSP-MZBJOSPHSA-N -2 0 612.705 3.060 1 0 KGAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])c(C=O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000003979519 561692251 /nfs/dbraw/zinc/69/22/51/561692251.db2.gz SAFPHFWYRLLBFO-NSOVKSMOSA-N -2 0 607.600 3.382 1 0 in-vivo KGAFRL CC(=O)N[C@@H](Cc1ccc(C(C(=O)[O-])C(=O)[O-])c(C(=O)[O-])c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000003979523 561692212 /nfs/dbraw/zinc/69/22/12/561692212.db2.gz CGOGPQNYHFBUEF-NSOVKSMOSA-N -3 0 629.666 3.049 1 0 in-vitro KGAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000003981533 561692520 /nfs/dbraw/zinc/69/25/20/561692520.db2.gz KVCLASFFEYSLKL-DJJJIMSYSA-N -2 0 556.434 3.075 1 0 KGAFRL CCOc1ccc(OCC(=O)[O-])cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc1c(F)cccc1Cl)C(C)C ZINC000003993753 561693681 /nfs/dbraw/zinc/69/36/81/561693681.db2.gz NQNOSUGXDKSHRE-DWACAAAGSA-N -2 0 641.114 3.487 1 0 KGAFRL Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@H](C(=O)[O-])c2cccc(C(=O)[O-])c2)cc1 ZINC000009633569 561709215 /nfs/dbraw/zinc/70/92/15/561709215.db2.gz GIFFWSDYGJJIDU-IBGZPJMESA-N -2 0 504.524 3.219 1 0 KGAFRL O=C([O-])c1cccc([O-])c1C(=O)c1ccc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000013474180 561714411 /nfs/dbraw/zinc/71/44/11/561714411.db2.gz AOKOQPGMOAIBCE-DENIHFKCSA-N -3 0 505.479 3.241 1 0 KGAFRL CCCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c(CC)c1)NC(C)=O ZINC000013490038 561716112 /nfs/dbraw/zinc/71/61/12/561716112.db2.gz NXIFQDCSZVPVLT-OAQYLSRUSA-N -2 0 511.575 3.050 1 0 KGAFRL CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c(CC)c1)NC(C)=O ZINC000013490039 561716111 /nfs/dbraw/zinc/71/61/11/561716111.db2.gz NXIFQDCSZVPVLT-NRFANRHFSA-N -2 0 511.575 3.050 1 0 KGAFRL Nc1ncnc2c1c(-c1cccc(O)c1)cn2-c1ccc(CCO[P@](=O)([O-])C[P@@](=O)([O-])O)cc1 ZINC000013538667 561718005 /nfs/dbraw/zinc/71/80/05/561718005.db2.gz OCMKLNMSJRFUHF-UHFFFAOYSA-N -2 0 504.376 3.255 1 0 KGAFRL C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NCC(=O)[O-])C(C)(C)c1ccccc1)C(C)(C)C)C(=O)[O-] ZINC000013583024 561720170 /nfs/dbraw/zinc/72/01/70/561720170.db2.gz DLINNWJKFFMORL-UVRPGCFWSA-N -2 0 517.667 3.052 1 0 KGAFRL CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)[O-])NC(=O)NCc1ccc(OP(=O)([O-])[O-])cc1 ZINC000013606489 561721725 /nfs/dbraw/zinc/72/17/25/561721725.db2.gz OJGGZVLDGHDLDX-FQEVSTJZSA-N -3 0 513.528 3.010 1 0 KGAFRL CC(C)C[C@H](O[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000013651490 561723134 /nfs/dbraw/zinc/72/31/34/561723134.db2.gz PYXYCBMAOSXARX-SFTDATJTSA-N -2 0 506.492 3.299 1 0 KGAFRL O=C([O-])CCCCCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c21 ZINC000013731283 561725163 /nfs/dbraw/zinc/72/51/63/561725163.db2.gz XEGNAKUUGFDEDS-UHFFFAOYSA-N -3 0 503.551 3.183 1 0 KGAFRL COCCOCCCc1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000013756562 561727298 /nfs/dbraw/zinc/72/72/98/561727298.db2.gz MEMPZWYMKIENFT-QHCPKHFHSA-N -2 0 517.604 3.017 1 0 KGAFRL COCCOCCCc1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)c(=O)o1 ZINC000013756564 561727296 /nfs/dbraw/zinc/72/72/96/561727296.db2.gz MEMPZWYMKIENFT-HSZRJFAPSA-N -2 0 517.604 3.017 1 0 KGAFRL C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC(CC(=O)[O-])CC(=O)[O-] ZINC000013776489 561728536 /nfs/dbraw/zinc/72/85/36/561728536.db2.gz WZDWKOSZCATPMK-UZBYRKPDSA-N -2 0 525.602 3.454 1 0 KGAFRL Cc1nc(N)nc2c1c(CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)cn2Cc1ccccc1 ZINC000013814088 561731993 /nfs/dbraw/zinc/73/19/93/561731993.db2.gz XYVUDAYNSCLZJK-QFIPXVFZSA-N -2 0 515.570 3.203 1 0 KGAFRL CC(C)C[C@H]([NH2+][C@H](CCc1ccccc1)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000013903154 561735632 /nfs/dbraw/zinc/73/56/32/561735632.db2.gz BGHPOLZHWXBMGO-HJOGWXRNSA-N -2 0 515.547 3.421 1 0 KGAFRL CC(C)C[C@H]([NH2+][C@H](CCc1ccc(O)cc1)P(=O)([O-])[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000013903158 561735603 /nfs/dbraw/zinc/73/56/03/561735603.db2.gz VPYRQVBWFJEUQC-HJOGWXRNSA-N -2 0 531.546 3.126 1 0 KGAFRL CC(=O)N[C@@H](Cc1ccc(CC(=O)[O-])c(C(=O)[O-])c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000014880878 561740092 /nfs/dbraw/zinc/74/00/92/561740092.db2.gz CEKLBQMULVLLTD-VMPREFPWSA-N -2 0 585.657 3.424 1 0 in-vivo KGAFRL CC(=O)Nc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000014944157 561742278 /nfs/dbraw/zinc/74/22/78/561742278.db2.gz FOQPSCIFUCJARS-WZONZLPQSA-N -2 0 534.521 3.206 1 0 KGAFRL COC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000014944185 561742347 /nfs/dbraw/zinc/74/23/47/561742347.db2.gz JOOTZGPUMCZHLH-XMSQKQJNSA-N -2 0 535.505 3.035 1 0 KGAFRL CCOC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000014944191 561742304 /nfs/dbraw/zinc/74/23/04/561742304.db2.gz MGLBGUZLARZAOR-AUSIDOKSSA-N -2 0 549.532 3.425 1 0 KGAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](C)c1nc(Cc2cccc(C(F)(F)F)c2)no1 ZINC000014944798 561742524 /nfs/dbraw/zinc/74/25/24/561742524.db2.gz LTKNHLFBZVXJTB-DJJJIMSYSA-N -2 0 556.434 3.075 1 0 KGAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Cl)c(Br)c2)no1 ZINC000014944806 561742712 /nfs/dbraw/zinc/74/27/12/561742712.db2.gz OGLXRPDNTVQARA-BUXKBTBVSA-N -2 0 601.778 3.472 1 0 KGAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)NC(C)(C)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000014944808 561742739 /nfs/dbraw/zinc/74/27/39/561742739.db2.gz LMGAVKSWOBWZTJ-IBGZPJMESA-N -2 0 570.461 3.249 1 0 KGAFRL CC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000014944817 561742751 /nfs/dbraw/zinc/74/27/51/561742751.db2.gz NCNFOMVSWVEWQY-PMACEKPBSA-N -2 0 570.461 3.465 1 0 KGAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000014944830 561742768 /nfs/dbraw/zinc/74/27/68/561742768.db2.gz CBNCEXIXRUFMGU-BUXKBTBVSA-N -2 0 557.327 3.363 1 0 KGAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc3ccccc3c2)no1 ZINC000014944832 561742667 /nfs/dbraw/zinc/74/26/67/561742667.db2.gz BOPDYYROOJKDMG-HJPURHCSSA-N -2 0 538.497 3.210 1 0 KGAFRL CCCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c(N2CCCCC2)c1)NC(C)=O ZINC000014954160 561746865 /nfs/dbraw/zinc/74/68/65/561746865.db2.gz ANBLGAMPSRITEJ-HSZRJFAPSA-N -2 0 566.655 3.478 1 0 KGAFRL CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c(N2CCCCC2)c1)NC(C)=O ZINC000014954164 561746916 /nfs/dbraw/zinc/74/69/16/561746916.db2.gz ANBLGAMPSRITEJ-QHCPKHFHSA-N -2 0 566.655 3.478 1 0 KGAFRL CCc1cc(C[C@@H](NC(C)=O)C(=O)NCc2ccc(OC)cc2)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000014959593 561748259 /nfs/dbraw/zinc/74/82/59/561748259.db2.gz BDYPBMLRCYCFPU-XMMPIXPASA-N -2 0 561.591 3.069 1 0 KGAFRL CCc1cc(C[C@H](NC(C)=O)C(=O)NCc2ccc(OC)cc2)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000014959598 561748238 /nfs/dbraw/zinc/74/82/38/561748238.db2.gz BDYPBMLRCYCFPU-DEOSSOPVSA-N -2 0 561.591 3.069 1 0 KGAFRL CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000014976273 561752245 /nfs/dbraw/zinc/75/22/45/561752245.db2.gz GRMCSCYPDCPNRA-SGNDLWITSA-N -2 0 502.548 3.436 1 0 KGAFRL CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1[P@](=O)([O-])C[C@@H](Cc1cc(-c2ccccc2)no1)C(=O)[O-] ZINC000014976291 561752275 /nfs/dbraw/zinc/75/22/75/561752275.db2.gz WGESVKBYQDDGKV-OIBXWCBGSA-N -2 0 519.535 3.355 1 0 KGAFRL CC(C)c1nc(Nc2cc(C(=O)[O-])nn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000014978044 561752552 /nfs/dbraw/zinc/75/25/52/561752552.db2.gz FHALQUHVYPUUQM-PIIXRYACSA-N -2 0 513.526 3.181 1 0 KGAFRL COc1ccc(CNC(=O)c2cc([O-])c3c(=O)cc(OCCc4ccc(NC(=O)C(=O)[O-])cc4)cc-3o2)cc1 ZINC000014980334 561752818 /nfs/dbraw/zinc/75/28/18/561752818.db2.gz PEWNPFQOJLWZAH-UHFFFAOYSA-N -2 0 532.505 3.082 1 0 KGAFRL COc1ccc(CNC(=O)c2cc([O-])c3c(=O)cc(OCCc4ccc(NC(=O)C(=O)[O-])c(OC)c4)cc-3o2)cc1 ZINC000014980340 561752879 /nfs/dbraw/zinc/75/28/79/561752879.db2.gz MLDHFNNJFGENAK-UHFFFAOYSA-N -2 0 562.531 3.090 1 0 KGAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000015615216 561752966 /nfs/dbraw/zinc/75/29/66/561752966.db2.gz CTJOSIBQHYWWDA-ZEQRLZLVSA-N -2 0 599.681 3.318 1 0 KGAFRL COC(=O)c1cc(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(F)(C(=O)[O-])C(=O)[O-] ZINC000024662085 561762329 /nfs/dbraw/zinc/76/23/29/561762329.db2.gz RLLAUERCSKPFGD-VMPREFPWSA-N -2 0 661.683 3.219 1 0 in-vivo KGAFRL COC(=O)C(Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)(Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(=O)[O-] ZINC000025990755 561764745 /nfs/dbraw/zinc/76/47/45/561764745.db2.gz LZXTZCBHFMWPFD-UHFFFAOYSA-N -5 0 558.310 3.170 1 0 KGAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/CNC(=O)[C@@H](CCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)[O-])C(C)C)C(=O)[O-] ZINC000026249236 561773804 /nfs/dbraw/zinc/77/38/04/561773804.db2.gz JILXFUQMUGLWJK-UGUVCCSPSA-N -2 0 678.868 3.236 1 0 KGAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C/CNC(=O)[C@H](CCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)[O-])C(C)C)C(=O)[O-] ZINC000026249240 561773819 /nfs/dbraw/zinc/77/38/19/561773819.db2.gz JILXFUQMUGLWJK-BWJGENNKSA-N -2 0 678.868 3.236 1 0 KGAFRL CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc32)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)[O-])[C@H](C)CC)C(C)C)C(=O)[O-] ZINC000026380438 561783366 /nfs/dbraw/zinc/78/33/66/561783366.db2.gz NUMHLMDPIDXFMR-LMMUJCSDSA-N -2 0 682.815 3.232 1 0 KGAFRL CC(C)(NC(=O)CCc1ccc(O)c(P(=O)([O-])[O-])c1)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000026397008 561787289 /nfs/dbraw/zinc/78/72/89/561787289.db2.gz JBUDQDMQINLEDE-UHFFFAOYSA-N -2 0 518.547 3.237 1 0 KGAFRL CC(=O)N[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000026398085 561787558 /nfs/dbraw/zinc/78/75/58/561787558.db2.gz OLJMSXRNFOUYJF-BXKMTCNYSA-N -2 0 561.572 3.141 1 0 KGAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000026398089 561787686 /nfs/dbraw/zinc/78/76/86/561787686.db2.gz OLJMSXRNFOUYJF-XDHUDOTRSA-N -2 0 561.572 3.141 1 0 KGAFRL COC(=O)c1cc(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(C(=O)[O-])C(=O)[O-] ZINC000026404442 561789601 /nfs/dbraw/zinc/78/96/01/561789601.db2.gz SOWAJUYOOCWKBH-VMPREFPWSA-N -2 0 643.693 3.138 1 0 KGAFRL COC(=O)c1cc(C[C@@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(-c4ccccc4)cc3)C2=O)ccc1C(C(=O)[O-])C(=O)[O-] ZINC000026404445 561789619 /nfs/dbraw/zinc/78/96/19/561789619.db2.gz SOWAJUYOOCWKBH-URLMMPGGSA-N -2 0 643.693 3.138 1 0 KGAFRL O=C([O-])[C@H]1CSC(c2cc(CCCOCCCOCCCc3cc(C4=N[C@@H](C(=O)[O-])CS4)c(O)cc3O)c(O)cc2O)=N1 ZINC000026481343 561791779 /nfs/dbraw/zinc/79/17/79/561791779.db2.gz FPYOVOWSMPJELV-NHCUHLMSSA-N -2 0 634.729 3.391 1 0 KGAFRL O=C([O-])CCCCCCC(=O)Nc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[n-]c2=O)cc1 ZINC000026576511 561800359 /nfs/dbraw/zinc/80/03/59/561800359.db2.gz ACGGZTKDDKCUTM-GJEUYDLNSA-N -2 0 586.670 3.398 1 0 KGAFRL O=C([O-])c1cccc([O-])c1C(=O)c1ccc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026578275 561803098 /nfs/dbraw/zinc/80/30/98/561803098.db2.gz AOKOQPGMOAIBCE-SIKLNZKXSA-N -3 0 505.479 3.241 1 0 KGAFRL O=C([O-])c1cccc([O-])c1C(=O)c1ccc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026578276 561803153 /nfs/dbraw/zinc/80/31/53/561803153.db2.gz AOKOQPGMOAIBCE-UGKGYDQZSA-N -3 0 505.479 3.241 1 0 KGAFRL O=C([O-])c1cccc([O-])c1C(=O)c1ccc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1[O-] ZINC000026578277 561803118 /nfs/dbraw/zinc/80/31/18/561803118.db2.gz AOKOQPGMOAIBCE-KNQAVFIVSA-N -3 0 505.479 3.241 1 0 KGAFRL O=C([O-])c1cc(Br)ccc1NC(=O)COCC(=O)Nc1ccc(Br)cc1C(=O)[O-] ZINC000026579161 561804137 /nfs/dbraw/zinc/80/41/37/561804137.db2.gz HUIDHROYJBZAET-UHFFFAOYSA-N -2 0 530.125 3.202 1 0 KGAFRL CN(CC(=O)Nc1ccc(Br)cc1C(=O)[O-])CC(=O)Nc1ccc(Br)cc1C(=O)[O-] ZINC000026579162 561804193 /nfs/dbraw/zinc/80/41/93/561804193.db2.gz GRACOZZKTDYBBH-UHFFFAOYSA-N -2 0 543.168 3.117 1 0 KGAFRL CC(=O)Nc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000026641887 561806818 /nfs/dbraw/zinc/80/68/18/561806818.db2.gz FOQPSCIFUCJARS-FDDCHVKYSA-N -2 0 534.521 3.206 1 0 KGAFRL CC(=O)Nc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000026641893 561806736 /nfs/dbraw/zinc/80/67/36/561806736.db2.gz FOQPSCIFUCJARS-MBSDFSHPSA-N -2 0 534.521 3.206 1 0 KGAFRL CC(=O)Nc1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000026641899 561806830 /nfs/dbraw/zinc/80/68/30/561806830.db2.gz FOQPSCIFUCJARS-JPYJTQIMSA-N -2 0 534.521 3.206 1 0 KGAFRL O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)[NH2+]CP(=O)([O-])[O-] ZINC000026654407 561808943 /nfs/dbraw/zinc/80/89/43/561808943.db2.gz VMBLGPAYYKVWDU-GOTSBHOMSA-N -2 0 516.918 3.455 1 0 KGAFRL NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)[O-])Cc2ccc(C[P@@](=O)([O-])O)cc2)CCCCC1)C(=O)NCCCc1cccc2ccccc21 ZINC000026663353 561810642 /nfs/dbraw/zinc/81/06/42/561810642.db2.gz AYRBFDFQLSQIBI-DGPALRBDSA-N -2 0 708.749 3.079 1 0 KGAFRL CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1[C@@H](C(=O)[O-])CC[C@H]1C(=O)[O-] ZINC000026733017 561816945 /nfs/dbraw/zinc/81/69/45/561816945.db2.gz MMDIKOPVRPYPJW-ROTHAIHRSA-N -2 0 514.619 3.052 1 0 KGAFRL O=C([O-])C(Oc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccc(OC(C(=O)[O-])C(=O)[O-])cc2)cc1)C(=O)[O-] ZINC000026735751 561817411 /nfs/dbraw/zinc/81/74/11/561817411.db2.gz SPBBORVXOFHIHB-HHHXNRCGSA-N -4 0 706.657 3.081 1 0 KGAFRL O=C([O-])C(Oc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)[C@H](C(=O)NC2CCCCC2)c2ccc(OC(C(=O)[O-])C(=O)[O-])cc2)cc1)C(=O)[O-] ZINC000026735756 561817342 /nfs/dbraw/zinc/81/73/42/561817342.db2.gz SPBBORVXOFHIHB-MHZLTWQESA-N -4 0 706.657 3.081 1 0 KGAFRL CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1[C@H](C(=O)[O-])CC[C@H]1C(=O)[O-] ZINC000026740544 561818021 /nfs/dbraw/zinc/81/80/21/561818021.db2.gz MMDIKOPVRPYPJW-FSDTYISRSA-N -2 0 514.619 3.052 1 0 KGAFRL CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2I)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000026750020 561819448 /nfs/dbraw/zinc/81/94/48/561819448.db2.gz NWQAJABKOGMVNQ-FXSPECFOSA-N -2 0 723.565 3.194 1 0 KGAFRL COc1cccc(-c2cn(-c3cccc(C(=O)NCCC[P@](=O)([O-])C[P@@](=O)([O-])O)c3)c3ncnc(N)c23)c1 ZINC000026827883 561822268 /nfs/dbraw/zinc/82/22/68/561822268.db2.gz WPHZYJBOBGWCTR-UHFFFAOYSA-N -2 0 559.456 3.204 1 0 KGAFRL COc1cccc(-c2cn(-c3ccc(C(=O)NCCC[P@](=O)([O-])C[P@@](=O)([O-])O)cc3)c3ncnc(N)c23)c1 ZINC000026835180 561824116 /nfs/dbraw/zinc/82/41/16/561824116.db2.gz ZCZUEGQEDAZTFU-UHFFFAOYSA-N -2 0 559.456 3.204 1 0 KGAFRL CC[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])c(C=O)c1)NC(C)=O)C(=O)N(C)CCCC1CCCCC1 ZINC000026838949 561825215 /nfs/dbraw/zinc/82/52/15/561825215.db2.gz OOYDBOFMYXUEHO-ZEQRLZLVSA-N -2 0 587.601 3.487 1 0 KGAFRL CC[C@@H](CN(C(=O)C(=O)[O-])c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)[O-] ZINC000026840494 561825603 /nfs/dbraw/zinc/82/56/03/561825603.db2.gz YMFKPQJFMJWDRV-GMAHTHKFSA-N -2 0 673.716 3.118 1 0 KGAFRL CC[C@H](CN(C(=O)C(=O)[O-])c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)[O-] ZINC000026840498 561825679 /nfs/dbraw/zinc/82/56/79/561825679.db2.gz YMFKPQJFMJWDRV-GGAORHGYSA-N -2 0 673.716 3.118 1 0 KGAFRL CC[C@@H](CC(=O)[O-])N(C(=O)C(=O)[O-])c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1 ZINC000026843365 561826129 /nfs/dbraw/zinc/82/61/29/561826129.db2.gz FSLOOOOENSTQRF-GMAHTHKFSA-N -2 0 673.716 3.261 1 0 KGAFRL CC[C@H](CC(=O)[O-])N(C(=O)C(=O)[O-])c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1 ZINC000026843371 561826149 /nfs/dbraw/zinc/82/61/49/561826149.db2.gz FSLOOOOENSTQRF-GGAORHGYSA-N -2 0 673.716 3.261 1 0 KGAFRL COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(O[C@@H](C)C(=O)[O-])c(C(=O)[O-])c1)NC(=O)OC(C)(C)C ZINC000026845099 561826381 /nfs/dbraw/zinc/82/63/81/561826381.db2.gz MSBXLJNHWCDEEW-PXNSSMCTSA-N -2 0 618.636 3.140 1 0 KGAFRL COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(O[C@H](C)C(=O)[O-])c(C(=O)[O-])c1)NC(=O)OC(C)(C)C ZINC000026845106 561826394 /nfs/dbraw/zinc/82/63/94/561826394.db2.gz MSBXLJNHWCDEEW-XLIONFOSSA-N -2 0 618.636 3.140 1 0 KGAFRL CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000027086578 561836435 /nfs/dbraw/zinc/83/64/35/561836435.db2.gz IQYFRRLUZSIOTL-XMMPIXPASA-N -2 0 663.680 3.211 1 0 KGAFRL CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000027091840 561837294 /nfs/dbraw/zinc/83/72/94/561837294.db2.gz HMUGMCSGKHKDGY-HSZRJFAPSA-N -3 0 649.653 3.123 1 0 KGAFRL CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000027091847 561837343 /nfs/dbraw/zinc/83/73/43/561837343.db2.gz HMUGMCSGKHKDGY-QHCPKHFHSA-N -3 0 649.653 3.123 1 0 KGAFRL COc1cccc2nc(C(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c3ccc(O)c(C(=O)[O-])c3)c3ccccc3)oc21 ZINC000027199066 561844857 /nfs/dbraw/zinc/84/48/57/561844857.db2.gz DRIYGXGXJAEILB-REWPJTCUSA-N -2 0 653.666 3.315 1 0 KGAFRL COc1cccc2nc(C(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c3ccc(O)c(C(=O)[O-])c3)c3ccccc3)oc21 ZINC000027199070 561844793 /nfs/dbraw/zinc/84/47/93/561844793.db2.gz DRIYGXGXJAEILB-OFNKIYASSA-N -2 0 653.666 3.315 1 0 KGAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000027214904 561848003 /nfs/dbraw/zinc/84/80/03/561848003.db2.gz OLJMSXRNFOUYJF-OSPHWJPCSA-N -2 0 561.572 3.141 1 0 KGAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H]1CCCOc2cc(OCC3CCCCC3)c(C(N)=O)cc21 ZINC000027215178 561848125 /nfs/dbraw/zinc/84/81/25/561848125.db2.gz ZDJWKTTYZGYBCB-RPBOFIJWSA-N -2 0 603.609 3.293 1 0 KGAFRL O=C([O-])CN(CC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)[O-])S(=O)(=O)c1ccccc1 ZINC000027300786 561848966 /nfs/dbraw/zinc/84/89/66/561848966.db2.gz VPJJESVGYJPWNF-QHCPKHFHSA-N -2 0 595.457 3.460 1 0 KGAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(I)c(Br)c2)no1 ZINC000027329076 561854450 /nfs/dbraw/zinc/85/44/50/561854450.db2.gz SNNBVQCDFCRWJX-BUXKBTBVSA-N -2 0 693.229 3.424 1 0 KGAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(I)c(Cl)c2)no1 ZINC000027329090 561854444 /nfs/dbraw/zinc/85/44/44/561854444.db2.gz HHPAPZPVHPJYFW-BUXKBTBVSA-N -2 0 648.778 3.315 1 0 KGAFRL O=C(Cc1ccccc1)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000027408391 561856010 /nfs/dbraw/zinc/85/60/10/561856010.db2.gz ZZBVBSSABXAMFR-ZEQRLZLVSA-N -2 0 648.531 3.271 1 0 KGAFRL O=C(Cc1ccccc1)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc3ccccc3c2)no1 ZINC000027408697 561856030 /nfs/dbraw/zinc/85/60/30/561856030.db2.gz RRNYTUGEKKWGTI-NSOVKSMOSA-N -2 0 630.594 3.405 1 0 KGAFRL CCC(CC)NC(=O)N[C@H](C(=O)C[C@@H](CC(=O)C(C)(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000027416018 561857044 /nfs/dbraw/zinc/85/70/44/561857044.db2.gz ZNVYUVZJDGFHLU-XZNRUFCYSA-N -2 0 626.792 3.045 1 0 KGAFRL CCCCCN(CCCCC)C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O)C(C)C ZINC000027433829 561859751 /nfs/dbraw/zinc/85/97/51/561859751.db2.gz CIABKNUIMXQZSP-NYMACZPPSA-N -2 0 612.705 3.060 1 0 KGAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2cccnc2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027520604 561863690 /nfs/dbraw/zinc/86/36/90/561863690.db2.gz STEXZQRAIVKSIB-WWNPGLIZSA-N -2 0 599.666 3.422 1 0 KGAFRL CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccno2)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000027522734 561864590 /nfs/dbraw/zinc/86/45/90/561864590.db2.gz ONOGPWSNNKPDPI-SXLOBPIMSA-N -2 0 589.627 3.015 1 0 KGAFRL O=C([O-])C[C@H](NC(=O)c1ccc(S(=O)(=O)NCc2ccc(O)c(C(=O)[O-])c2)s1)C(=O)CSCc1ccccc1Cl ZINC000027553268 561868633 /nfs/dbraw/zinc/86/86/33/561868633.db2.gz MTYPWYNHRRSEAM-SFHVURJKSA-N -2 0 627.118 3.359 1 0 KGAFRL O=C([O-])C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)nc1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1 ZINC000027553986 561868800 /nfs/dbraw/zinc/86/88/00/561868800.db2.gz VANHQTOUHVZHHF-IBGZPJMESA-N -2 0 663.448 3.382 1 0 KGAFRL O=C([O-])C[C@H](NC(=O)c1csc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)c1)C(=O)CSCc1ccccc1Cl ZINC000027554430 561869096 /nfs/dbraw/zinc/86/90/96/561869096.db2.gz GLQGBIUHNGLPEY-FQEVSTJZSA-N -2 0 627.118 3.359 1 0 KGAFRL O=C([O-])C[C@H](NC(=O)c1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)cs1)C(=O)CSCc1ccccc1Cl ZINC000027557336 561869906 /nfs/dbraw/zinc/86/99/06/561869906.db2.gz UVOJEXKUDHCDHQ-IBGZPJMESA-N -2 0 627.118 3.359 1 0 KGAFRL O=C([O-])C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)s1)C(=O)CSCc1ccccc1Cl ZINC000027557896 561870051 /nfs/dbraw/zinc/87/00/51/561870051.db2.gz ZOVHWLRITDMPBF-IBGZPJMESA-N -2 0 627.118 3.359 1 0 KGAFRL Nc1nc(N)c2c(ccc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)c2Cl)n1 ZINC000027562541 561871060 /nfs/dbraw/zinc/87/10/60/561871060.db2.gz SBMURNDVYPIYGE-NRFANRHFSA-N -2 0 606.039 3.151 1 0 KGAFRL Nc1nc(N)c2c(ccc(CNc3ccc(C(=O)N[C@H](CCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)c2Cl)n1 ZINC000027562545 561871053 /nfs/dbraw/zinc/87/10/53/561871053.db2.gz SBMURNDVYPIYGE-OAQYLSRUSA-N -2 0 606.039 3.151 1 0 KGAFRL COC(=O)c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OC[C@@H](Cc2ccc(O)cc2)NS(=O)(=O)c2ccccc2)cc1O ZINC000027563020 561871146 /nfs/dbraw/zinc/87/11/46/561871146.db2.gz QYEKPILGAVXHQH-HXUWFJFHSA-N -2 0 621.620 3.273 1 0 KGAFRL CN(C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027626376 561873147 /nfs/dbraw/zinc/87/31/47/561873147.db2.gz JRMALWSMSWLAHG-UWNKZCSISA-N -2 0 712.796 3.188 1 0 KGAFRL CN(C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)[O-])[C@H](Cc1ccccc1)C(=O)[O-] ZINC000027626382 561873053 /nfs/dbraw/zinc/87/30/53/561873053.db2.gz JRMALWSMSWLAHG-IJZVLDMGSA-N -2 0 712.796 3.188 1 0 KGAFRL CN(C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)[O-])[C@H](Cc1ccccc1)C(=O)[O-] ZINC000027626392 561873095 /nfs/dbraw/zinc/87/30/95/561873095.db2.gz JRMALWSMSWLAHG-HLPCWDLKSA-N -2 0 712.796 3.188 1 0 KGAFRL CC(C)[C@H](C(=O)[O-])N(C)C(=O)[C@@H](C[C@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@H](C(=O)[O-])C(C)C)OCc1ccccc1 ZINC000027626801 561873174 /nfs/dbraw/zinc/87/31/74/561873174.db2.gz GJPVONFLVJBXNU-RKJAVHAZSA-N -2 0 600.709 3.043 1 0 KGAFRL CC(C)[C@@H](C(=O)[O-])N(C)C(=O)[C@@H](C[C@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@H](C(=O)[O-])C(C)C)OCc1ccccc1 ZINC000027626806 561873203 /nfs/dbraw/zinc/87/32/03/561873203.db2.gz GJPVONFLVJBXNU-IEAFHPEVSA-N -2 0 600.709 3.043 1 0 KGAFRL CC(C)[C@H](C(=O)[O-])N(C)C(=O)[C@@H](C[C@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](C(=O)[O-])C(C)C)OCc1ccccc1 ZINC000027626811 561873234 /nfs/dbraw/zinc/87/32/34/561873234.db2.gz GJPVONFLVJBXNU-DJOAIXOZSA-N -2 0 600.709 3.043 1 0 KGAFRL CC(C)[C@H](C(=O)[O-])N(C)C(=O)[C@H](OCc1ccccc1)[C@@H](O)C[C@@H](OCc1ccccc1)C(=O)N(C)[C@H](C(=O)[O-])C(C)C ZINC000027626816 561873237 /nfs/dbraw/zinc/87/32/37/561873237.db2.gz GJPVONFLVJBXNU-UZINISAASA-N -2 0 600.709 3.043 1 0 KGAFRL CC(C)[C@H](C(=O)[O-])N(C)C(=O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@H](C(=O)[O-])C(C)C)OCc1ccccc1 ZINC000027627327 561873165 /nfs/dbraw/zinc/87/31/65/561873165.db2.gz GJPVONFLVJBXNU-VNFNVIIVSA-N -2 0 600.709 3.043 1 0 KGAFRL CC(C)[C@@H](C(=O)[O-])N(C)C(=O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@H](C(=O)[O-])C(C)C)OCc1ccccc1 ZINC000027627333 561873354 /nfs/dbraw/zinc/87/33/54/561873354.db2.gz GJPVONFLVJBXNU-URYJJRPLSA-N -2 0 600.709 3.043 1 0 KGAFRL CC(C)[C@H](C(=O)[O-])N(C)C(=O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](C(=O)[O-])C(C)C)OCc1ccccc1 ZINC000027627334 561873411 /nfs/dbraw/zinc/87/34/11/561873411.db2.gz GJPVONFLVJBXNU-JQPIIJRMSA-N -2 0 600.709 3.043 1 0 KGAFRL CC(C)[C@H](C(=O)[O-])N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)C[C@@H](OCc1ccccc1)C(=O)N(C)[C@H](C(=O)[O-])C(C)C ZINC000027627340 561873425 /nfs/dbraw/zinc/87/34/25/561873425.db2.gz GJPVONFLVJBXNU-RKFAPSRVSA-N -2 0 600.709 3.043 1 0 KGAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCC(=O)[O-] ZINC000027657655 561878187 /nfs/dbraw/zinc/87/81/87/561878187.db2.gz CZPDDJCRDXGGAS-IHLOFXLRSA-N -3 0 705.761 3.108 1 0 KGAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCC(=O)[O-] ZINC000027657657 561878210 /nfs/dbraw/zinc/87/82/10/561878210.db2.gz CZPDDJCRDXGGAS-KYJUHHDHSA-N -3 0 705.761 3.108 1 0 KGAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000027709242 561879334 /nfs/dbraw/zinc/87/93/34/561879334.db2.gz CTJOSIBQHYWWDA-RPWUZVMVSA-N -2 0 599.681 3.318 1 0 KGAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000027711176 561879628 /nfs/dbraw/zinc/87/96/28/561879628.db2.gz JOEKHKWIRSFSGG-RPWUZVMVSA-N -2 0 599.681 3.073 1 0 KGAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000027711182 561879598 /nfs/dbraw/zinc/87/95/98/561879598.db2.gz JOEKHKWIRSFSGG-ZEQRLZLVSA-N -2 0 599.681 3.073 1 0 KGAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C ZINC000027711187 561879630 /nfs/dbraw/zinc/87/96/30/561879630.db2.gz UAIBALKKMJGUMP-RPBOFIJWSA-N -2 0 629.707 3.082 1 0 KGAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C ZINC000027711192 561879640 /nfs/dbraw/zinc/87/96/40/561879640.db2.gz UAIBALKKMJGUMP-DQEYMECFSA-N -2 0 629.707 3.082 1 0 KGAFRL COc1c(C)c2c(c(O)c1CCO[P@](=O)([O-])C[P@](=O)([O-])OCCc1c(O)c3c(c(C)c1OC)COC3=O)C(=O)OC2 ZINC000027753285 561883420 /nfs/dbraw/zinc/88/34/20/561883420.db2.gz CKAKDGWWTAAGQL-UHFFFAOYSA-N -2 0 616.449 3.219 1 0 KGAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(C(C)(C)C)cc1 ZINC000027755589 561883654 /nfs/dbraw/zinc/88/36/54/561883654.db2.gz YJEOLEJSAZVDPC-DQEYMECFSA-N -2 0 561.616 3.350 1 0 KGAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccc(C(C)C)cc1 ZINC000027756665 561883664 /nfs/dbraw/zinc/88/36/64/561883664.db2.gz DBEOFCBXHXKBSA-DQEYMECFSA-N -2 0 547.589 3.176 1 0 KGAFRL CC(C)(C)OC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cc(C(=O)[O-])cs1 ZINC000027989947 561892987 /nfs/dbraw/zinc/89/29/87/561892987.db2.gz FTHKDFFLXQKSKJ-ACRUOGEOSA-N -2 0 694.710 3.066 1 0 KGAFRL CC(C)(C)OC(=O)N[C@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cc(C(=O)[O-])cs1 ZINC000027989949 561893002 /nfs/dbraw/zinc/89/30/02/561893002.db2.gz FTHKDFFLXQKSKJ-HKBOAZHASA-N -2 0 694.710 3.066 1 0 KGAFRL CC(C)(C)OC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cc(C(=O)[O-])cs1 ZINC000027989952 561892965 /nfs/dbraw/zinc/89/29/65/561892965.db2.gz FTHKDFFLXQKSKJ-HBMCJLEFSA-N -2 0 694.710 3.066 1 0 KGAFRL CC(C)(C)OC(=O)N[C@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cc(C(=O)[O-])cs1 ZINC000027989954 561892949 /nfs/dbraw/zinc/89/29/49/561892949.db2.gz FTHKDFFLXQKSKJ-NJYVYQBISA-N -2 0 694.710 3.066 1 0 KGAFRL CC(C)(C)OC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000027992910 561893302 /nfs/dbraw/zinc/89/33/02/561893302.db2.gz UHBKNSOVBQQMQP-HJOGWXRNSA-N -2 0 688.681 3.004 1 0 KGAFRL CC(C)(C)OC(=O)N[C@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000027992915 561893328 /nfs/dbraw/zinc/89/33/28/561893328.db2.gz UHBKNSOVBQQMQP-SGNDLWITSA-N -2 0 688.681 3.004 1 0 KGAFRL CC(C)(C)OC(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000027992921 561893351 /nfs/dbraw/zinc/89/33/51/561893351.db2.gz UHBKNSOVBQQMQP-VXNXHJTFSA-N -2 0 688.681 3.004 1 0 KGAFRL CC(C)(C)OC(=O)N[C@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000027992926 561893300 /nfs/dbraw/zinc/89/33/00/561893300.db2.gz UHBKNSOVBQQMQP-SMIHKQSGSA-N -2 0 688.681 3.004 1 0 KGAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C ZINC000028018477 561897918 /nfs/dbraw/zinc/89/79/18/561897918.db2.gz XKRADDKFADKPPP-ZEQRLZLVSA-N -2 0 615.680 3.024 1 0 KGAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C ZINC000028094968 561900611 /nfs/dbraw/zinc/90/06/11/561900611.db2.gz AWIRNCVEMCBHIQ-DQEYMECFSA-N -2 0 613.708 3.463 1 0 KGAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(C)cc1 ZINC000028097531 561901092 /nfs/dbraw/zinc/90/10/92/561901092.db2.gz QVYYIRHOWWCLDF-VMPREFPWSA-N -2 0 631.726 3.461 1 0 KGAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(OC)cc1 ZINC000028097627 561901112 /nfs/dbraw/zinc/90/11/12/561901112.db2.gz KZBOHMKPBIYHSP-VMPREFPWSA-N -2 0 647.725 3.161 1 0 KGAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1 ZINC000028100130 561901333 /nfs/dbraw/zinc/90/13/33/561901333.db2.gz VNOVENKXNQGWQU-NSOVKSMOSA-N -2 0 617.699 3.152 1 0 KGAFRL C[C@H](OCc1ccccc1)[C@H](NC[P@@](=O)([O-])O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-] ZINC000028105264 561902189 /nfs/dbraw/zinc/90/21/89/561902189.db2.gz HPMFXCYVKKQLSR-LQGLAIQGSA-N -2 0 526.526 3.164 1 0 KGAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C ZINC000028111859 561903170 /nfs/dbraw/zinc/90/31/70/561903170.db2.gz RENNGRZIPGUORU-DQEYMECFSA-N -2 0 629.707 3.047 1 0 KGAFRL CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)C(=O)N[C@H](C)c1nc(SCC2CCCCC2)c(C(N)=O)n1C ZINC000028261772 561912193 /nfs/dbraw/zinc/91/21/93/561912193.db2.gz NIISJDRPVYPZMB-QRWLVFNGSA-N -2 0 615.640 3.343 1 0 KGAFRL 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QLXYLIUKJHHXQH-LHFRPXJWSA-N -3 0 694.771 3.187 1 0 KGAFRL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CCC(=O)[O-])ccc4O)c3O)nc2c1 ZINC000034804652 562043138 /nfs/dbraw/zinc/04/31/38/562043138.db2.gz JKEOPMXBKVIWRX-OAHLLOKOSA-N -2 0 532.509 3.252 1 0 KGAFRL NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(CCC(=O)[O-])ccc4O)c3O)nc2c1 ZINC000034804655 562043165 /nfs/dbraw/zinc/04/31/65/562043165.db2.gz JKEOPMXBKVIWRX-HNNXBMFYSA-N -2 0 532.509 3.252 1 0 KGAFRL C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000040164384 571756150 /nfs/dbraw/zinc/75/61/50/571756150.db2.gz DKXXSIJHWWVNMO-XROMFQGDSA-N -2 0 529.696 3.421 1 0 endogenous,in-man KGAFRL C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](OS(=O)(=O)[O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000040164388 571756116 /nfs/dbraw/zinc/75/61/16/571756116.db2.gz WTKQKSAFONWCMW-BJLOMENOSA-N -2 0 579.778 3.224 1 0 endogenous,in-man KGAFRL Nc1nc2sc(CCCCCCCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 ZINC000040424105 562076482 /nfs/dbraw/zinc/07/64/82/562076482.db2.gz KDVZQBAXUGELET-IBGZPJMESA-N -2 0 514.604 3.350 1 0 KGAFRL CC(C)C[C@H](O[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000040723554 562079230 /nfs/dbraw/zinc/07/92/30/562079230.db2.gz PYXYCBMAOSXARX-RTWAWAEBSA-N -2 0 506.492 3.299 1 0 KGAFRL CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc([N-]S(=O)(=O)CC(F)(F)F)cc12)C(=O)[O-] ZINC000040914957 562083868 /nfs/dbraw/zinc/08/38/68/562083868.db2.gz RBTRVKIWYJFOJW-KRWDZBQOSA-N -2 0 508.496 3.278 1 0 KGAFRL COc1cc(COC(=O)CCC(=O)[O-])c(-c2ccccc2COC(=O)CCC(=O)[O-])c(OC)c1OC ZINC000040918481 562084384 /nfs/dbraw/zinc/08/43/84/562084384.db2.gz LBRDXIPAJLGUJT-UHFFFAOYSA-N -2 0 504.488 3.195 1 0 KGAFRL CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c(/C=C/C(N)=O)c1)NC(=O)OC(C)(C)C ZINC000042804089 562088639 /nfs/dbraw/zinc/08/86/39/562088639.db2.gz KBSPPLPYKGTQNC-LVANHBEFSA-N -2 0 610.664 3.375 1 0 KGAFRL COc1cc(/C=C\c2ccc(OC)c(NC(=O)[C@H](Cc3ccc(OP(=O)([O-])[O-])cc3)NP(=O)([O-])[O-])c2)cc2c1OCO2 ZINC000044306520 562653775 /nfs/dbraw/zinc/65/37/75/562653775.db2.gz ZWILRODSLXHJKR-YOXWTLATSA-N -4 0 622.460 3.307 1 0 KGAFRL C[C@]([NH3+])(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C(=O)[O-])c1 ZINC000049068870 562664065 /nfs/dbraw/zinc/66/40/65/562664065.db2.gz JMQISUVMGYJTBB-VWLOTQADSA-N -2 0 514.471 3.439 1 0 KGAFRL CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000049605812 562666364 /nfs/dbraw/zinc/66/63/64/562666364.db2.gz KRZOCBWQKOFXDL-NSOVKSMOSA-N -3 0 723.179 3.496 1 0 KGAFRL CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000049605813 562666348 /nfs/dbraw/zinc/66/63/48/562666348.db2.gz KRZOCBWQKOFXDL-IZLXSDGUSA-N -3 0 723.179 3.496 1 0 KGAFRL CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000049605814 562666347 /nfs/dbraw/zinc/66/63/47/562666347.db2.gz KRZOCBWQKOFXDL-WUFINQPMSA-N -3 0 723.179 3.496 1 0 KGAFRL CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000049605815 562666340 /nfs/dbraw/zinc/66/63/40/562666340.db2.gz KRZOCBWQKOFXDL-VSGBNLITSA-N -3 0 723.179 3.496 1 0 KGAFRL CC[C@@H](CN(C(=O)C(=O)[O-])c1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)[O-] ZINC000049614867 562666596 /nfs/dbraw/zinc/66/65/96/562666596.db2.gz YMFKPQJFMJWDRV-JTHBVZDNSA-N -2 0 673.716 3.118 1 0 KGAFRL CC[C@H](CN(C(=O)C(=O)[O-])c1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)[O-] ZINC000049614872 562666605 /nfs/dbraw/zinc/66/66/05/562666605.db2.gz YMFKPQJFMJWDRV-FYYLOGMGSA-N -2 0 673.716 3.118 1 0 KGAFRL CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@H](C(=O)[O-])c2c[nH]c3ccccc32)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000049650036 562667953 /nfs/dbraw/zinc/66/79/53/562667953.db2.gz GAMJGDOTHYYIAO-IUDBTDONSA-N -3 0 713.744 3.454 1 0 KGAFRL CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@H](C(=O)[O-])c2c[nH]c3ccccc32)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000049650037 562667949 /nfs/dbraw/zinc/66/79/49/562667949.db2.gz GAMJGDOTHYYIAO-NSJVFKKDSA-N -3 0 713.744 3.454 1 0 KGAFRL CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](C(=O)[O-])c2c[nH]c3ccccc32)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000049650038 562667967 /nfs/dbraw/zinc/66/79/67/562667967.db2.gz GAMJGDOTHYYIAO-GMCHKSTQSA-N -3 0 713.744 3.454 1 0 KGAFRL CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](C(=O)[O-])c2c[nH]c3ccccc32)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000049650039 562667948 /nfs/dbraw/zinc/66/79/48/562667948.db2.gz GAMJGDOTHYYIAO-AKGWNBJDSA-N -3 0 713.744 3.454 1 0 KGAFRL CC[C@H](C)[C@H](NC(=O)CCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c2ccccc12)NC(C)=O)C(=O)[O-] ZINC000049650206 562668051 /nfs/dbraw/zinc/66/80/51/562668051.db2.gz SXNOKYNIIHGUGV-AQDMSIBGSA-N -3 0 676.723 3.237 1 0 KGAFRL COC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c2ccccc12)C(=O)NCc1ccc(S(C)(=O)=O)cc1 ZINC000049669772 562668189 /nfs/dbraw/zinc/66/81/89/562668189.db2.gz DKGGEQVMPYXUSO-VWLOTQADSA-N -2 0 647.662 3.274 1 0 KGAFRL COC(=O)N[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c2ccccc12)C(=O)NCc1ccc(S(C)(=O)=O)cc1 ZINC000049669774 562668197 /nfs/dbraw/zinc/66/81/97/562668197.db2.gz DKGGEQVMPYXUSO-RUZDIDTESA-N -2 0 647.662 3.274 1 0 KGAFRL CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1cc(Cl)ccc1C(=O)[O-] ZINC000049677795 562668382 /nfs/dbraw/zinc/66/83/82/562668382.db2.gz SRQYYCMRAFRVDO-ZEQRLZLVSA-N -3 0 707.202 3.006 1 0 KGAFRL CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1cc(Cl)ccc1C(=O)[O-] ZINC000049677797 562668362 /nfs/dbraw/zinc/66/83/62/562668362.db2.gz SRQYYCMRAFRVDO-BJKOFHAPSA-N -3 0 707.202 3.006 1 0 KGAFRL CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@]2(C/C=C(\C)C[C@@H](C)Cc3ccccc3)O[C@@]1(C(=O)[O-])[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2 ZINC000049707853 562670849 /nfs/dbraw/zinc/67/08/49/562670849.db2.gz URVFBXDOJGAXFG-QNTQQXPVSA-N -3 0 632.703 3.342 1 0 KGAFRL CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(C/C=C(\C)[C@H](OC(C)=O)[C@@H](C)Cc3ccccc3)O[C@@]1(C(=O)[O-])[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2 ZINC000049720129 562672046 /nfs/dbraw/zinc/67/20/46/562672046.db2.gz DFTIXNMTJMAJDC-PROMVCCYSA-N -3 0 692.755 3.108 1 0 KGAFRL CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)[C@@H](C)OCc1ccccc1 ZINC000049723175 562673060 /nfs/dbraw/zinc/67/30/60/562673060.db2.gz LRHKKWMJLKMAAE-FKPMJMJOSA-N -2 0 672.716 3.049 1 0 KGAFRL COC(=O)c1ccc([O-])c(-c2nc(C(=O)NCCOCCOCCNC(=O)c3csc(-c4cc(C(=O)OC)ccc4[O-])n3)cs2)c1 ZINC000049746643 562674524 /nfs/dbraw/zinc/67/45/24/562674524.db2.gz KCCNTCIOWZTREH-UHFFFAOYSA-N -2 0 670.722 3.111 1 0 KGAFRL COc1cc(C[C@@H](OC(=O)/C=C/c2ccc(O)c3c2[C@H](C(=O)[O-])[C@@H](c2ccc(O)c(OC)c2)O3)C(=O)[O-])ccc1O ZINC000049775545 562679130 /nfs/dbraw/zinc/67/91/30/562679130.db2.gz QQPFHBFQFCFWRM-ZBBBDWFHSA-N -2 0 566.515 3.375 1 0 KGAFRL CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@]2(CC/C(C)=C/[C@@H](C)Cc3ccccc3)O[C@@]1(C(=O)[O-])[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2 ZINC000049871990 562689713 /nfs/dbraw/zinc/68/97/13/562689713.db2.gz BVWWWQRIGQHVCP-FTKGDTMWSA-N -3 0 632.703 3.342 1 0 KGAFRL COc1c(N2CCN(Cc3oc(=O)oc3-c3ccc([P@](=O)([O-])C[P@@](=O)([O-])O)cc3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000049889543 562692198 /nfs/dbraw/zinc/69/21/98/562692198.db2.gz JCHBJHYOWONHRR-MRXNPFEDSA-N -3 0 707.541 3.137 1 0 KGAFRL 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ZINC000095617128 562787863 /nfs/dbraw/zinc/78/78/63/562787863.db2.gz UZFDLFVNHZEZJR-QGZVFWFLSA-N -5 0 789.580 3.090 1 0 KGAFRL COc1c(N2CCN(C(=O)CC(C)(C)c3cc([P@](=O)([O-])C[P@@](=O)([O-])O)ccc3OP(=O)([O-])[O-])[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000095617129 562787870 /nfs/dbraw/zinc/78/78/70/562787870.db2.gz UZFDLFVNHZEZJR-KRWDZBQOSA-N -5 0 789.580 3.090 1 0 KGAFRL CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)N(CC(=O)[O-])CC(=O)[O-])c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270836 562793394 /nfs/dbraw/zinc/79/33/94/562793394.db2.gz VOWPGTLDLLNCCW-XNMGPUDCSA-N -2 0 546.642 3.112 1 0 KGAFRL CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)N(CC(=O)[O-])CC(=O)[O-])c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270841 562793404 /nfs/dbraw/zinc/79/34/04/562793404.db2.gz HAAASQBXABIHAU-FQLXRVMXSA-N -2 0 574.696 3.431 1 0 KGAFRL CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CCS(=O)(=O)[O-])CCS(=O)(=O)[O-])c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270844 562793405 /nfs/dbraw/zinc/79/34/05/562793405.db2.gz WSKJEEVBUUOVRM-KAYWLYCHSA-N -2 0 632.823 3.078 1 0 KGAFRL CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(CC(=O)[O-])CC(=O)[O-])c(OC)cc2[C@@H](c2ccccc2)N1 ZINC000096270847 562793370 /nfs/dbraw/zinc/79/33/70/562793370.db2.gz GBRHFISMMYLSMJ-KAYWLYCHSA-N -2 0 532.659 3.472 1 0 KGAFRL CC[C@H](C)[C@H](NC(=O)CCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c2ccccc12)NC(C)=O)C(=O)[O-] ZINC000096903090 562797776 /nfs/dbraw/zinc/79/77/76/562797776.db2.gz SXNOKYNIIHGUGV-OHKIHNLFSA-N -3 0 676.723 3.237 1 0 KGAFRL CCCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])cc1-c1nc(C(C)C)c(Br)c(=O)[n-]1 ZINC000096916025 562801131 /nfs/dbraw/zinc/80/11/31/562801131.db2.gz HIEBSPLRWFLZPT-HNNXBMFYSA-N -2 0 528.425 3.349 1 0 KGAFRL CCCN(C(=O)OCOP(=O)([O-])[O-])C(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C ZINC000096928072 562802777 /nfs/dbraw/zinc/80/27/77/562802777.db2.gz AARFHMZYULPTBC-UHFFFAOYSA-N -2 0 560.504 3.038 1 0 KGAFRL CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(C(=O)OCOP(=O)([O-])[O-])C4CC4)ccc3C)c2c1C ZINC000096928073 562802774 /nfs/dbraw/zinc/80/27/74/562802774.db2.gz XVNYGLUOANXPFY-UHFFFAOYSA-N -2 0 560.504 3.038 1 0 KGAFRL C=CC1=C(C)C(=O)NC1=Cc1[nH]c(C=c2[nH]c(=CC3=NC(=O)C(C=C)C3=C)c(C)c2CCC(=O)[O-])c(CCC(=O)[O-])c1C ZINC000100358741 571803217 /nfs/dbraw/zinc/80/32/17/571803217.db2.gz RCNSAJSGRJSBKK-YKSNQIBWSA-N -2 0 582.657 3.060 1 0 endogenous,in-man KGAFRL CCCCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)[N-]C(c1c([O-])c3cccnc3n(CCC(C)C)c1=O)=N2 ZINC000101054044 562808941 /nfs/dbraw/zinc/80/89/41/562808941.db2.gz IVMICFCLQFAKKA-UHFFFAOYSA-N -2 0 547.659 3.060 1 0 KGAFRL O=C(C=C([O-])c1ccc(C(F)(F)F)cc1)C(=O)N1CCN(C(=O)C(=O)C=C([O-])c2ccc(C(F)(F)F)cc2)CC1 ZINC000101566691 562811301 /nfs/dbraw/zinc/81/13/01/562811301.db2.gz JHECDHCIKISNPT-UHFFFAOYSA-N -2 0 570.442 3.379 1 0 KGAFRL O=C(C=C([O-])c1ccccc1Cl)C(=O)NC1CCN(C(=O)C(=O)C=C([O-])c2ccccc2Cl)CC1 ZINC000101582884 562811367 /nfs/dbraw/zinc/81/13/67/562811367.db2.gz ABNCNMCZOZKTGD-UHFFFAOYSA-N -2 0 517.365 3.085 1 0 KGAFRL CC(C)(Oc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c3cc(F)ccc3n(CCC3CC3)c1=O)N2)C(=O)[O-] ZINC000101995176 562812546 /nfs/dbraw/zinc/81/25/46/562812546.db2.gz KRGWFTJXWQZJML-UHFFFAOYSA-N -2 0 529.546 3.449 1 0 KGAFRL CC(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C ZINC000118919709 562830838 /nfs/dbraw/zinc/83/08/38/562830838.db2.gz KLTBPPZMCKDFRK-KNSPFVISSA-N -2 0 612.804 3.008 1 0 KGAFRL NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1 ZINC000144577946 562836474 /nfs/dbraw/zinc/83/64/74/562836474.db2.gz MXFJZXDWWXHXMV-UIOOFZCWSA-N -2 0 559.619 3.138 1 0 KGAFRL O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](COP(=O)([O-])[O-])c1ccc(Cl)c(F)c1 ZINC000144850923 562836659 /nfs/dbraw/zinc/83/66/59/562836659.db2.gz VYJAHNDDTXRGGP-HXUWFJFHSA-N -2 0 524.873 3.387 1 0 KGAFRL Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(Br)ccc3[N-]S(C)(=O)=O)[n-]n2c(=O)c1C ZINC000147378873 562839335 /nfs/dbraw/zinc/83/93/35/562839335.db2.gz MQRRYYHXYFVYJX-SFHVURJKSA-N -2 0 522.425 3.141 1 0 KGAFRL NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)[O-])[C@@H](c2ccc(C(C(=O)[O-])C(=O)[O-])cc2)/C=C/C[C@@H](Cc2cccc3ccccc32)CNC1=O ZINC000150345393 562843199 /nfs/dbraw/zinc/84/31/99/562843199.db2.gz FYIJOFSDJMOTGX-SPRVXXEPSA-N -3 0 754.837 3.381 1 0 in-vitro KGAFRL CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)[n+]1cccc([O-])c1)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000150352390 574419195 /nfs/dbraw/zinc/41/91/95/574419195.db2.gz PUBXIIADYBXHSN-CXZSYOLWSA-O -4 0 800.916 3.471 1 0 endogenous,in-man KGAFRL CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)[n+]1cccc([O-])c1)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000150352391 574419236 /nfs/dbraw/zinc/41/92/36/574419236.db2.gz PUBXIIADYBXHSN-LRWYVSKWSA-O -4 0 800.916 3.471 1 0 endogenous,in-man KGAFRL CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)[n+]1cccc([O-])c1)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000150352392 574419232 /nfs/dbraw/zinc/41/92/32/574419232.db2.gz PUBXIIADYBXHSN-MNDIUHGXSA-O -4 0 800.916 3.471 1 0 endogenous,in-man KGAFRL CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](C[C@@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@@H](O)[C@@H](C)[n+]1cccc([O-])c1)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000150352393 574419234 /nfs/dbraw/zinc/41/92/34/574419234.db2.gz PUBXIIADYBXHSN-BJMBPNFVSA-O -4 0 800.916 3.471 1 0 endogenous,in-man KGAFRL CC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](O)c1ccccc1-c1ccccc1)C(=O)N[C@@H]1C[C@H](C(=O)[O-])C[C@H](C(=O)[O-])C1 ZINC000150532534 562843842 /nfs/dbraw/zinc/84/38/42/562843842.db2.gz DIPNZVXJUGCGCY-AFFVZIKVSA-N -2 0 723.770 3.355 1 0 KGAFRL CC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@@H](O)c1ccccc1-c1ccccc1)C(=O)N[C@@H]1C[C@H](C(=O)[O-])C[C@H](C(=O)[O-])C1 ZINC000150532536 562843832 /nfs/dbraw/zinc/84/38/32/562843832.db2.gz DIPNZVXJUGCGCY-BLTGMSHQSA-N -2 0 723.770 3.355 1 0 KGAFRL CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)[N-]C(=O)OCCOCc4ccccc4)ccc3N2)c([O-])c2cccnc21 ZINC000150554445 562844680 /nfs/dbraw/zinc/84/46/80/562844680.db2.gz BWNQIDUHAYIYLJ-UHFFFAOYSA-N -2 0 684.753 3.309 1 0 KGAFRL CC[C@@H](CC(=O)[O-])N(C(=O)C(=O)[O-])c1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1 ZINC000150571495 562845108 /nfs/dbraw/zinc/84/51/08/562845108.db2.gz FSLOOOOENSTQRF-JTHBVZDNSA-N -2 0 673.716 3.261 1 0 KGAFRL CC[C@H](CC(=O)[O-])N(C(=O)C(=O)[O-])c1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1 ZINC000150571500 562845110 /nfs/dbraw/zinc/84/51/10/562845110.db2.gz FSLOOOOENSTQRF-FYYLOGMGSA-N -2 0 673.716 3.261 1 0 KGAFRL CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)[N-]C(=O)OCc4ccccc4)ccc3N2)c([O-])c2cccnc21 ZINC000150575602 562845299 /nfs/dbraw/zinc/84/52/99/562845299.db2.gz YPEDUBJNABFKJF-UHFFFAOYSA-N -2 0 640.700 3.292 1 0 KGAFRL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(=O)CCC(=O)NCCCc4ccc(O)c(C5=N[C@H]([C@H]6SC[C@@H](C(=O)[O-])N6C)CS5)c4)CC3)cc21 ZINC000150621245 562848893 /nfs/dbraw/zinc/84/88/93/562848893.db2.gz CXWRVFODFZAXCO-LVLWWBEFSA-N -2 0 856.952 3.173 1 0 KGAFRL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(=O)CCC(=O)NCCCc4ccc(O)c(C5=N[C@H]([C@@H]6SC[C@@H](C(=O)[O-])N6C)CS5)c4)CC3)cc21 ZINC000150621253 562848897 /nfs/dbraw/zinc/84/88/97/562848897.db2.gz CXWRVFODFZAXCO-XEUOYXRDSA-N -2 0 856.952 3.173 1 0 KGAFRL O=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)[O-])c2)n1CCCCn1cc(Cn2c(=O)c3ccccc3nc2-c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)nn1 ZINC000169295571 562852408 /nfs/dbraw/zinc/85/24/08/562852408.db2.gz UABURPFEINGDEA-UHFFFAOYSA-N -3 0 867.853 3.105 1 0 KGAFRL Nc1nc2c(ncn2[C@@H]2C=C[C@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])C(Br)(Br)[P@@](=O)([O-])O[P@@](=O)([O-])CO[C@@H]3C=C[C@@H](n4cnc5c4nc(N)[nH]c5=O)C3)C2)c(=O)[nH]1 ZINC000169301980 562853011 /nfs/dbraw/zinc/85/30/11/562853011.db2.gz XSBMBLMLBMCCAC-SYQHCUMBSA-N -4 0 952.237 3.105 1 0 KGAFRL C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000169309065 562854226 /nfs/dbraw/zinc/85/42/26/562854226.db2.gz FQVLURQYDMOSML-OALGXETFSA-N -3 0 717.615 3.302 1 0 KGAFRL COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(N(CC(=O)[O-])S(=O)(=O)c3ccc(OC)cc3)c3ccccc32)cc1 ZINC000169312912 562855496 /nfs/dbraw/zinc/85/54/96/562855496.db2.gz KWSIQJUNYMMCTB-UHFFFAOYSA-N -2 0 614.654 3.417 1 0 in-vitro KGAFRL Nc1nc(N)c2cc(Oc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc4)cc3)ccc2n1 ZINC000169333743 562859352 /nfs/dbraw/zinc/85/93/52/562859352.db2.gz VNWFGOOSDHTCHR-QFIPXVFZSA-N -2 0 530.541 3.246 1 0 KGAFRL Nc1nc(N)c2cc(Oc3ccc(CNc4ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc4)cc3)ccc2n1 ZINC000169333747 562859363 /nfs/dbraw/zinc/85/93/63/562859363.db2.gz VNWFGOOSDHTCHR-JOCHJYFZSA-N -2 0 530.541 3.246 1 0 KGAFRL CN(CC1=Nc2c(N)nc(N)nc2N(Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000169337764 562860147 /nfs/dbraw/zinc/86/01/47/562860147.db2.gz DOUGGQRTFUJRNA-FQEVSTJZSA-N -2 0 615.478 3.225 1 0 KGAFRL CN(CC1=Nc2c(N)nc(N)nc2N(Cc2cccc3ccccc32)C1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000169337768 562860162 /nfs/dbraw/zinc/86/01/62/562860162.db2.gz GOSZVQOYLQTNJQ-DEOSSOPVSA-N -2 0 596.648 3.071 1 0 KGAFRL O=C([O-])CCNC(=O)c1nc(-c2ccnnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169688259 562865121 /nfs/dbraw/zinc/86/51/21/562865121.db2.gz PEUWKUJVYKLQOG-UHFFFAOYSA-N -2 0 521.533 3.479 1 0 KGAFRL O=C([O-])CCNC(=O)c1nc(-c2cccnn2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169688260 562865117 /nfs/dbraw/zinc/86/51/17/562865117.db2.gz GAUZOWIOIIPWLT-UHFFFAOYSA-N -2 0 521.533 3.479 1 0 KGAFRL O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](COCOP(=O)([O-])[O-])c1ccc(Cl)c(F)c1 ZINC000169701529 562868058 /nfs/dbraw/zinc/86/80/58/562868058.db2.gz SJWPEASIMJSEQC-OAQYLSRUSA-N -2 0 554.899 3.362 1 0 KGAFRL NC(=O)[C@H](CCCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1 ZINC000169701542 562868078 /nfs/dbraw/zinc/86/80/78/562868078.db2.gz LFUNCOOVDREPBK-GOTSBHOMSA-N -2 0 599.040 3.169 1 0 KGAFRL NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)s2)cc1 ZINC000169701574 562868086 /nfs/dbraw/zinc/86/80/86/562868086.db2.gz QFGALMYSDQBVRH-VXKWHMMOSA-N -2 0 565.648 3.199 1 0 KGAFRL O=C([O-])CCNC(=O)c1nc(-c2cncnc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711042 562870801 /nfs/dbraw/zinc/87/08/01/562870801.db2.gz GFNOTIZQSODRHL-UHFFFAOYSA-N -2 0 521.533 3.479 1 0 KGAFRL O=C([O-])CCNC(=O)c1nc(-c2cnccn2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711043 562870776 /nfs/dbraw/zinc/87/07/76/562870776.db2.gz RABLQHACFXBKSK-UHFFFAOYSA-N -2 0 521.533 3.479 1 0 KGAFRL O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3cccnc3)c(=O)n2Cc2ccccc2)c1[O-] ZINC000169711051 562870799 /nfs/dbraw/zinc/87/07/99/562870799.db2.gz LJGGMAYEYPZLEF-UHFFFAOYSA-N -2 0 521.533 3.479 1 0 KGAFRL O=C([O-])CCNC(=O)c1nc(-c2cccnc2)c2c(cc(-c3ccccc3)c(=O)n2CC2CCOCC2)c1[O-] ZINC000169711066 562870764 /nfs/dbraw/zinc/87/07/64/562870764.db2.gz UNXGAIBCESOUGZ-UHFFFAOYSA-N -2 0 528.565 3.462 1 0 KGAFRL Cn1cc(-c2nc(C(=O)NCCC(=O)[O-])c([O-])c3cc(-c4ccccc4)c(=O)n(Cc4ccccc4)c32)cn1 ZINC000169711083 562870842 /nfs/dbraw/zinc/87/08/42/562870842.db2.gz HGGZLQOSQMYFGO-UHFFFAOYSA-N -2 0 523.549 3.422 1 0 KGAFRL Nc1nc2c(ncn2[C@H]2C=C[C@H](OC[P@@](=O)([O-])O[P@@](=O)([O-])C(Br)(Br)[P@@](=O)([O-])O[P@@](=O)([O-])CO[C@H]3C=C[C@@H](n4cnc5c4nc(N)[nH]c5=O)C3)C2)c(=O)[nH]1 ZINC000194922186 562871508 /nfs/dbraw/zinc/87/15/08/562871508.db2.gz XSBMBLMLBMCCAC-CRWXNKLISA-N -4 0 952.237 3.105 1 0 KGAFRL CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)[O-] ZINC000203742585 562874085 /nfs/dbraw/zinc/87/40/85/562874085.db2.gz CPFXCSLAAJOPLW-NQKMJEHBSA-N -2 0 801.875 3.120 1 0 KGAFRL CC(C)[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)[O-] ZINC000203742773 562874101 /nfs/dbraw/zinc/87/41/01/562874101.db2.gz CPFXCSLAAJOPLW-IHJNOYNJSA-N -2 0 801.875 3.120 1 0 KGAFRL CC(C)(Cc1ccc(C(=O)Oc2ccc(C(N)=[NH2+])cc2F)s1)C(=O)NC(CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-] ZINC000210447263 562877023 /nfs/dbraw/zinc/87/70/23/562877023.db2.gz ARRGOUAMPKSURR-UHFFFAOYSA-N -2 0 593.630 3.409 1 0 KGAFRL CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c(/C=C\C(N)=O)c1)NC(=O)OC(C)(C)C ZINC000210640591 562877013 /nfs/dbraw/zinc/87/70/13/562877013.db2.gz KBSPPLPYKGTQNC-GGPCEYCGSA-N -2 0 610.664 3.375 1 0 KGAFRL 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