smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc(OCCc2ccc3ccccc3c2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000000599926 562918654 /nfs/dbraw/zinc/91/86/54/562918654.db2.gz LCDBQJZQQFLFGG-DBSRCYSRSA-N 0 0 437.456 0.795 1 0 ICAFRN O=C([O-])C[C@H](NC(=O)CN1CCc2ccc(N3CC[NH2+]CC3)cc2C1=O)c1cccnc1 ZINC000000838653 562919307 /nfs/dbraw/zinc/91/93/07/562919307.db2.gz SUTFGPKMGSBIER-FQEVSTJZSA-N 0 0 437.500 0.822 1 0 ICAFRN CC(=O)Oc1cc(C=O)cc2c1[C@@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@H]2[C@@H]1N2C(C)=O ZINC000001536933 560181929 /nfs/dbraw/zinc/18/19/29/560181929.db2.gz FBXPCVIKIBWXAE-FRSFNXEMSA-N 0 0 447.400 0.227 1 0 in-vitro ICAFRN Cc1cc(S(=O)(=O)NC2CCC2)c(N)c(=O)n1CC(=O)NCc1ccc(N)nc1C ZINC000001547520 562922818 /nfs/dbraw/zinc/92/28/18/562922818.db2.gz RAJYQBFEAGRQII-UHFFFAOYSA-N 0 0 434.522 0.172 1 0 ICAFRN Cc1cccc(-n2c(C)nc3ccc(N[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3c2=O)c1 ZINC000001647489 562923695 /nfs/dbraw/zinc/92/36/95/562923695.db2.gz FTJUOHLXJJXQOC-VIYGXFRKSA-N 0 0 427.457 0.214 1 0 ICAFRN COC(=O)c1sc2c(sc(C(=O)OC)c(C(=O)OC)c2=O)c(=O)c1C(=O)OC ZINC000001651659 562923841 /nfs/dbraw/zinc/92/38/41/562923841.db2.gz AAPHSUKJUWKPJM-UHFFFAOYSA-N 0 0 428.396 0.830 1 0 ICAFRN CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CO)CCCO)cc1 ZINC000001653970 562923872 /nfs/dbraw/zinc/92/38/72/562923872.db2.gz JDUUTIHWTHNTIA-ZDUSSCGKSA-N 0 0 426.481 0.084 1 0 ICAFRN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncc(-c3ccc(-c4ccccc4)cc3)nc12 ZINC000001857636 562924933 /nfs/dbraw/zinc/92/49/33/562924933.db2.gz ROBMVFWDYLGFQA-WGQQHEPDSA-N 0 0 448.435 0.425 1 0 ICAFRN O=C([O-])[C@H](CNC(=O)c1ccc(N2CC[NH2+]CC2)cc1)NS(=O)(=O)c1ccccc1 ZINC000001996566 562925504 /nfs/dbraw/zinc/92/55/04/562925504.db2.gz PXSDSRKJCWOYNE-SFHVURJKSA-N 0 0 432.502 0.258 1 0 in-vivo ICAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(S[C@H]3CNC(=O)C3)[C@H](C)[C@H]12 ZINC000003797810 562938130 /nfs/dbraw/zinc/93/81/30/562938130.db2.gz ZNOVVAJWYUBFMI-JIFFNSBPSA-N 0 0 440.518 0.767 1 0 in-man ICAFRN C[C@H](COc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000003812620 562938482 /nfs/dbraw/zinc/93/84/82/562938482.db2.gz CRNZBMDVSSPQJI-DPHITLOKSA-N 0 0 435.868 0.971 1 0 ICAFRN C[C@H](C[NH+](C)C)OC(=O)c1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1 ZINC000003925313 562939367 /nfs/dbraw/zinc/93/93/67/562939367.db2.gz PXAAAZSWSOSGCM-SECBINFHSA-N 0 0 449.536 0.093 1 0 ICAFRN NC(=[NH2+])c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)[O-])Cc2nnnn2-3)cc1 ZINC000003932755 562939427 /nfs/dbraw/zinc/93/94/27/562939427.db2.gz SXAVWARGHMNBCH-UHFFFAOYSA-N 0 0 434.416 0.629 1 0 ICAFRN CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(NC(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000003936862 562939531 /nfs/dbraw/zinc/93/95/31/562939531.db2.gz OWQRVBUFYPCMOB-ZBFHGGJFSA-N 0 0 448.480 0.971 1 0 ICAFRN O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CC[S@@](=O)[C@@H]12)OCc1ccccc1 ZINC000003940151 562939617 /nfs/dbraw/zinc/93/96/17/562939617.db2.gz GESCBNXAUSHCBH-ITMSOIAYSA-N 0 0 441.509 0.940 1 0 ICAFRN CN(C)c1ncnc2c1ncn2CCCCCOC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000003943056 562939711 /nfs/dbraw/zinc/93/97/11/562939711.db2.gz WDXGFWJKUKJXAT-CYBMUJFWSA-N 0 0 449.516 0.505 1 0 investigational ICAFRN CN(C)c1ncnc2c1ncn2CCCCCOC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000003943058 562939686 /nfs/dbraw/zinc/93/96/86/562939686.db2.gz WDXGFWJKUKJXAT-ZDUSSCGKSA-N 0 0 449.516 0.505 1 0 ICAFRN CNc1ncnc2c1ncn2CCCCCOC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000003943060 562939696 /nfs/dbraw/zinc/93/96/96/562939696.db2.gz JILNGSURVBZQNA-GFCCVEGCSA-N 0 0 435.489 0.481 1 0 ICAFRN CC(C)(C)OC(=O)NCC(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000003960112 562940097 /nfs/dbraw/zinc/94/00/97/562940097.db2.gz HDSZLXLOSUKBBZ-CQSZACIVSA-N 0 0 445.428 0.826 1 0 ICAFRN CN(c1cc2cc(c1)C(=O)N[C@H](CO)Cc1cccc(c1)OCCNC2=O)S(C)(=O)=O ZINC000003962488 562940149 /nfs/dbraw/zinc/94/01/49/562940149.db2.gz LMMXTDKCHMQGJA-KRWDZBQOSA-N 0 0 447.513 0.538 1 0 ICAFRN CCCCCCOC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O ZINC000003991137 562940474 /nfs/dbraw/zinc/94/04/74/562940474.db2.gz FKGAOWXOLNDMSN-JYJNAYRXSA-N 0 0 438.525 0.130 1 0 ICAFRN Cc1cc2c(c(=O)n1CC(=O)NCc1ccc(N)nc1C)NCN(CC1CC1)S2(=O)=O ZINC000003991699 562940477 /nfs/dbraw/zinc/94/04/77/562940477.db2.gz NKYGNWLYMMANAH-UHFFFAOYSA-N 0 0 446.533 0.542 1 0 ICAFRN CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000004099059 560196356 /nfs/dbraw/zinc/19/63/56/560196356.db2.gz XKHMCCFBVQTJKS-UFYCRDLUSA-N 0 0 448.564 0.987 1 0 in-vitro ICAFRN CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000004099061 560196331 /nfs/dbraw/zinc/19/63/31/560196331.db2.gz XKHMCCFBVQTJKS-SLFFLAALSA-N 0 0 448.564 0.987 1 0 in-vitro ICAFRN COc1ccc2c(c1)occ(-c1ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc1)c2=O ZINC000004164822 560197187 /nfs/dbraw/zinc/19/71/87/560197187.db2.gz YAYJWUXAGVZHGX-NBYDKTAJSA-N 0 0 430.409 0.647 1 0 in-vitro ICAFRN COc1ccc2c(c1)occ(-c1ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc1)c2=O ZINC000004164829 560197202 /nfs/dbraw/zinc/19/72/02/560197202.db2.gz YAYJWUXAGVZHGX-PQZYZXGRSA-N 0 0 430.409 0.647 1 0 in-vitro ICAFRN COc1ccc2c(c1)occ(-c1ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O ZINC000004164837 560197185 /nfs/dbraw/zinc/19/71/85/560197185.db2.gz YAYJWUXAGVZHGX-SSXICUSMSA-N 0 0 430.409 0.647 1 0 in-vitro ICAFRN COc1ccc2c(c1)occ(-c1ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O ZINC000004164846 560197194 /nfs/dbraw/zinc/19/71/94/560197194.db2.gz YAYJWUXAGVZHGX-KMHBYZIFSA-N 0 0 430.409 0.647 1 0 in-vitro ICAFRN CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000004394022 562943233 /nfs/dbraw/zinc/94/32/33/562943233.db2.gz SRRJCHGGTPFZSS-ZBFHGGJFSA-N 0 0 433.465 0.949 1 0 ICAFRN O=C(NN1C(=O)C=CC1=O)c1ccccc1Nc1ccccc1C(=O)NN1C(=O)C=CC1=O ZINC000005582451 562944306 /nfs/dbraw/zinc/94/43/06/562944306.db2.gz UXSOGYFOCJVJNA-UHFFFAOYSA-N 0 0 445.391 0.570 1 0 ICAFRN O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1C(OCC(F)(F)F)OCC(F)(F)F ZINC000005812164 562944760 /nfs/dbraw/zinc/94/47/60/562944760.db2.gz QUGIKFHGIQQZFD-CIUDSAMLSA-N 0 0 438.277 0.334 1 0 ICAFRN O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1C(OCC(F)(F)F)OCC(F)(F)F ZINC000005812168 562944789 /nfs/dbraw/zinc/94/47/89/562944789.db2.gz QUGIKFHGIQQZFD-VGMNWLOBSA-N 0 0 438.277 0.334 1 0 ICAFRN CC(C)[C@H](NC(=O)[C@@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000006003711 562945641 /nfs/dbraw/zinc/94/56/41/562945641.db2.gz GGMURINELPSPEF-ANULTFPQSA-N 0 0 441.528 0.870 1 0 in-vitro ICAFRN OC[C@H]1O[C@@H](Oc2cccc3ncn(CCc4ccc5c(c4)CCO5)c32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000006745607 562948308 /nfs/dbraw/zinc/94/83/08/562948308.db2.gz HYHCQLJRRRZCRH-DODNOZFWSA-N 0 0 442.468 0.393 1 0 ICAFRN COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1OC ZINC000008595068 562953214 /nfs/dbraw/zinc/95/32/14/562953214.db2.gz FMMRQDAMBIPRIX-UHFFFAOYSA-N 0 0 433.486 0.775 1 0 ICAFRN CN(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000008599058 562954556 /nfs/dbraw/zinc/95/45/56/562954556.db2.gz HNBCWTYNSIMNQR-UHFFFAOYSA-N 0 0 434.449 0.636 1 0 ICAFRN CN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C ZINC000008604072 562956299 /nfs/dbraw/zinc/95/62/99/562956299.db2.gz CGRUKNAZOZEDPL-UHFFFAOYSA-N 0 0 434.449 0.636 1 0 ICAFRN Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1F ZINC000008604112 562956322 /nfs/dbraw/zinc/95/63/22/562956322.db2.gz SQYRPGPRLIKSHN-UHFFFAOYSA-N 0 0 448.476 0.944 1 0 ICAFRN CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCC(C(N)=O)CC1)CCS2 ZINC000008610899 536114987 /nfs/dbraw/zinc/11/49/87/536114987.db2.gz BPNVFQIKJUJGSY-UHFFFAOYSA-N 0 0 426.564 0.573 1 0 ICAFRN CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(C)C(=O)N(CC(=O)OC)C(=O)N2C1=O ZINC000008679970 562961455 /nfs/dbraw/zinc/96/14/55/562961455.db2.gz QJJAORRSKDSVDO-DNFSTRJWSA-N 0 0 431.445 0.460 1 0 ICAFRN CNC(=O)c1cc(C(=O)N[C@@H](CO)Cc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1 ZINC000010339548 562978645 /nfs/dbraw/zinc/97/86/45/562978645.db2.gz FCLBNUWJCDRNBW-QGZVFWFLSA-N 0 0 449.529 0.784 1 0 ICAFRN CNC(=O)c1cc(C(=O)N[C@H](CO)Cc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1 ZINC000010339549 562978649 /nfs/dbraw/zinc/97/86/49/562978649.db2.gz FCLBNUWJCDRNBW-KRWDZBQOSA-N 0 0 449.529 0.784 1 0 ICAFRN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NC(=O)[C@H](O)CO)n[nH]c2-3)C(=O)O1 ZINC000011524602 562978863 /nfs/dbraw/zinc/97/88/63/562978863.db2.gz JIHASWBDMSDCQX-WMLDXEAASA-N 0 0 443.460 0.318 1 0 ICAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4cc(N)nc(N)n4)CC3)c(F)c2)C(=O)O1 ZINC000011525368 132337840 /nfs/dbraw/zinc/33/78/40/132337840.db2.gz QUKQEQZZFQXGOU-AWEZNQCLSA-N 0 0 444.471 0.568 1 0 ICAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc(Cl)c2)[C@H](O)[C@@H]1O ZINC000012405574 562981966 /nfs/dbraw/zinc/98/19/66/562981966.db2.gz DRYOMODYNGMXFC-QCUYGVNKSA-N 0 0 432.868 0.847 1 0 ICAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccccc2OC)[C@H](O)[C@@H]1O ZINC000012405581 562981970 /nfs/dbraw/zinc/98/19/70/562981970.db2.gz TZHGMZOLIQWLHC-KSVNGYGVSA-N 0 0 428.449 0.202 1 0 ICAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc(OC)c2)[C@H](O)[C@@H]1O ZINC000012405582 562981936 /nfs/dbraw/zinc/98/19/36/562981936.db2.gz JTIYCZNMHZLDEU-KSVNGYGVSA-N 0 0 428.449 0.202 1 0 ICAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccc(OC)cc2)[C@H](O)[C@@H]1O ZINC000012405583 562981945 /nfs/dbraw/zinc/98/19/45/562981945.db2.gz BNXGNSTUSRFBCI-KSVNGYGVSA-N 0 0 428.449 0.202 1 0 in-vitro ICAFRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2cccc(Cl)c2)[C@H](O)[C@@H]1O ZINC000012405942 562982058 /nfs/dbraw/zinc/98/20/58/562982058.db2.gz SDGRGNLJHTUVQL-PFHKOEEOSA-N 0 0 447.839 0.489 1 0 ICAFRN COc1cc2c(cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)occ(-c1ccc(O)cc1)c2=O ZINC000012495621 560212333 /nfs/dbraw/zinc/21/23/33/560212333.db2.gz OZBAVEKZGSOMOJ-IWTFSIHTSA-N 0 0 446.408 0.353 1 0 endogenous,in-vitro ICAFRN CC(=O)Oc1cc(C=O)cc2c1[C@@H](COC(N)=O)[C@]1(OC(C)=O)ON2C[C@@H]2[C@H]1N2C(C)=O ZINC000013368079 560214958 /nfs/dbraw/zinc/21/49/58/560214958.db2.gz FBXPCVIKIBWXAE-ZRRFICDGSA-N 0 0 447.400 0.227 1 0 in-vitro ICAFRN COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@@H]1C[C@](O)([C@@H]2CN2)CC(=O)[C@]31O ZINC000013375238 562985898 /nfs/dbraw/zinc/98/58/98/562985898.db2.gz UYHQCZYRKRLVIT-OTKJEEKGSA-N 0 0 445.424 0.430 1 0 ICAFRN COc1c(O)cc2c(OC)c3c(c(O)c2c1O)C(=O)C[C@@H]1C[C@](O)([C@@H]2CN2)CC(=O)[C@@]31O ZINC000013375239 562985881 /nfs/dbraw/zinc/98/58/81/562985881.db2.gz UYHQCZYRKRLVIT-ITGFXFETSA-N 0 0 445.424 0.430 1 0 ICAFRN CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCn1ccnc1 ZINC000013436218 562985939 /nfs/dbraw/zinc/98/59/39/562985939.db2.gz UVBTUOHHWURWEZ-MOPGFXCFSA-N 0 0 447.561 0.541 1 0 ICAFRN CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCc1c[nH]cn1 ZINC000013436225 562985975 /nfs/dbraw/zinc/98/59/75/562985975.db2.gz MVTOSSFLTDJPCE-MSOLQXFVSA-N 0 0 433.534 0.220 1 0 ICAFRN CC(C)(C)OC(=O)N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000013438792 562986141 /nfs/dbraw/zinc/98/61/41/562986141.db2.gz AOHRKVGPLSTJOB-AWEZNQCLSA-N 0 0 435.481 0.461 1 0 ICAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1 ZINC000013440744 562986227 /nfs/dbraw/zinc/98/62/27/562986227.db2.gz UJYPHTUHPMQTNN-UHFFFAOYSA-N 0 0 442.501 0.787 1 0 ICAFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1 ZINC000013440756 562986249 /nfs/dbraw/zinc/98/62/49/562986249.db2.gz DTWNIZBASLVOFO-UHFFFAOYSA-N 0 0 442.501 0.787 1 0 ICAFRN CCSC[C@H]1O[C@@H](n2cnc3c2nc(I)nc3N)[C@H](O)[C@@H]1O ZINC000013472021 562987880 /nfs/dbraw/zinc/98/78/80/562987880.db2.gz KNTRGNQLWHTVLA-IOSLPCCCSA-N 0 0 437.263 0.385 1 0 ICAFRN C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O[C@@H]1O[C@@H](C(=O)[O-])C[C@H](O)[C@H]1O)[C@@H]3O5 ZINC000013488675 562989814 /nfs/dbraw/zinc/98/98/14/562989814.db2.gz CWMQXBPTKBKIND-JYPDEAKESA-N 0 0 445.468 0.144 1 0 ICAFRN Cc1cc(S(=O)(=O)CC2CCC2)c(N)c(=O)n1CC(=O)NCc1ccc(N)nc1C ZINC000013489224 562989896 /nfs/dbraw/zinc/98/98/96/562989896.db2.gz IJSYTGOVBUKMCA-UHFFFAOYSA-N 0 0 433.534 0.915 1 0 ICAFRN Cc1cc(S(=O)(=O)NCC2CC2)c(N)c(=O)n1CC(=O)NCc1ccc(N)nc1C ZINC000013489227 562989881 /nfs/dbraw/zinc/98/98/81/562989881.db2.gz HSCBDDXIIWYLQX-UHFFFAOYSA-N 0 0 434.522 0.029 1 0 ICAFRN Cc1cc(S(=O)(=O)NCC2CCC2)c(N)c(=O)n1CC(=O)NCc1ccc(N)nc1C ZINC000013489228 562989914 /nfs/dbraw/zinc/98/99/14/562989914.db2.gz OELZFXTXLBIKDS-UHFFFAOYSA-N 0 0 448.549 0.419 1 0 ICAFRN Cc1cc2c(c(=O)n1CC(=O)NCc1ccc(N)nc1C)NCN(C1CC1)S2(=O)=O ZINC000013489229 562989891 /nfs/dbraw/zinc/98/98/91/562989891.db2.gz YOPWHYDRZBQVGI-UHFFFAOYSA-N 0 0 432.506 0.295 1 0 ICAFRN Cc1cc2c(c(=O)n1CC(=O)NCc1ccc(N)nc1C)NCN(C1CCC1)S2(=O)=O ZINC000013489230 562989859 /nfs/dbraw/zinc/98/98/59/562989859.db2.gz KRSIBXQGZMDDMM-UHFFFAOYSA-N 0 0 446.533 0.685 1 0 ICAFRN Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC[NH3+])C(=O)[O-])cc3)cnc2n1 ZINC000013525138 562991603 /nfs/dbraw/zinc/99/16/03/562991603.db2.gz WNGBWNCQSARWSJ-ZDUSSCGKSA-N 0 0 425.453 0.118 1 0 ICAFRN NC(=[NH2+])c1ccc(CNC(=O)C[C@H]2OCCN([N-]S(=O)(=O)c3ccccc3)C2=O)cc1 ZINC000013526765 562991700 /nfs/dbraw/zinc/99/17/00/562991700.db2.gz VXKMXFJLCYSEMY-QGZVFWFLSA-N 0 0 445.501 0.098 1 0 ICAFRN NC(=[NH2+])c1ccc(CNC(=O)C[C@@H]2OCCN([N-]S(=O)(=O)c3ccccc3)C2=O)cc1 ZINC000013526769 562991747 /nfs/dbraw/zinc/99/17/47/562991747.db2.gz VXKMXFJLCYSEMY-KRWDZBQOSA-N 0 0 445.501 0.098 1 0 ICAFRN CCc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(F)(F)F)cc1 ZINC000013535168 562992309 /nfs/dbraw/zinc/99/23/09/562992309.db2.gz KCZDEMMGMVMSRM-NSIVTLKISA-N 0 0 432.395 0.760 1 0 ICAFRN C[C@@H](C[NH+](C)C)OC(=O)c1cccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)c1 ZINC000013537510 562992574 /nfs/dbraw/zinc/99/25/74/562992574.db2.gz NPQRAZZHGPQCKS-VIFPVBQESA-N 0 0 449.536 0.093 1 0 ICAFRN C[C@H](C[NH+](C)C)OC(=O)c1cccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)c1 ZINC000013537513 562992534 /nfs/dbraw/zinc/99/25/34/562992534.db2.gz NPQRAZZHGPQCKS-SECBINFHSA-N 0 0 449.536 0.093 1 0 ICAFRN C[C@@H](C[NH+](C)C)OC(=O)c1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1 ZINC000013537530 562992505 /nfs/dbraw/zinc/99/25/05/562992505.db2.gz PXAAAZSWSOSGCM-VIFPVBQESA-N 0 0 449.536 0.093 1 0 ICAFRN Cc1cn(C[C@H](O)[C@H](O)COCOCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O ZINC000013558102 562993522 /nfs/dbraw/zinc/99/35/22/562993522.db2.gz ZQTQFQKQYBXVPX-LSDHHAIUSA-N 0 0 438.414 0.558 1 0 ICAFRN Cc1cn(C[C@H](O)[C@@H](O)COCOCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O ZINC000013558103 562993509 /nfs/dbraw/zinc/99/35/09/562993509.db2.gz ZQTQFQKQYBXVPX-GJZGRUSLSA-N 0 0 438.414 0.558 1 0 ICAFRN Cc1cn(C[C@@H](O)[C@H](O)COCOCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O ZINC000013558104 562993539 /nfs/dbraw/zinc/99/35/39/562993539.db2.gz ZQTQFQKQYBXVPX-HUUCEWRRSA-N 0 0 438.414 0.558 1 0 ICAFRN Cc1cn(C[C@@H](O)[C@@H](O)COCOCP(=O)(OC(C)C)OC(C)C)c(=O)[nH]c1=O ZINC000013558105 562993543 /nfs/dbraw/zinc/99/35/43/562993543.db2.gz ZQTQFQKQYBXVPX-CABCVRRESA-N 0 0 438.414 0.558 1 0 ICAFRN CCCCCCC(=O)Nc1nn(C)c2ncnc3c2c1cn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013558327 562993605 /nfs/dbraw/zinc/99/36/05/562993605.db2.gz OLTSYFIBMUFIHW-VXHCAWKWSA-N 0 0 432.481 0.838 1 0 ICAFRN CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000013558637 562993622 /nfs/dbraw/zinc/99/36/22/562993622.db2.gz UUZYQOUJTORBQO-ZVZYQTTQSA-N 0 0 431.493 0.013 1 0 ICAFRN CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000013558638 562993579 /nfs/dbraw/zinc/99/35/79/562993579.db2.gz NGXQOQNXSGOYOI-BQFCYCMXSA-N 0 0 431.493 0.013 1 0 ICAFRN CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000013558639 562993619 /nfs/dbraw/zinc/99/36/19/562993619.db2.gz JLTQXEOXIJMCLZ-ZVZYQTTQSA-N 0 0 431.493 0.013 1 0 ICAFRN COC(=O)c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000013560341 562994218 /nfs/dbraw/zinc/99/42/18/562994218.db2.gz HTRZLSASZPOFDU-SCFUHWHPSA-N 0 0 432.458 0.517 1 0 ICAFRN CNc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013582959 562994886 /nfs/dbraw/zinc/99/48/86/562994886.db2.gz OFZVELXCUDZJHE-VGKBRBPRSA-N 0 0 437.460 0.391 1 0 ICAFRN CNc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013582962 562994831 /nfs/dbraw/zinc/99/48/31/562994831.db2.gz OFZVELXCUDZJHE-OILHZVAOSA-N 0 0 437.460 0.391 1 0 ICAFRN CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O ZINC000013585504 562995143 /nfs/dbraw/zinc/99/51/43/562995143.db2.gz KBJQWZIZZYLBKT-WFASDCNBSA-N 0 0 430.461 0.678 1 0 ICAFRN CCCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000013589081 562996198 /nfs/dbraw/zinc/99/61/98/562996198.db2.gz RBKABLKVVZZNFQ-AJKMGBEJSA-N 0 0 436.469 0.173 1 0 ICAFRN O=C(NC1CCCC1)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000013589089 562996169 /nfs/dbraw/zinc/99/61/69/562996169.db2.gz YRPWUOMFKIPEQE-BYMDKACISA-N 0 0 448.480 0.315 1 0 ICAFRN [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)[O-] ZINC000013599994 562996739 /nfs/dbraw/zinc/99/67/39/562996739.db2.gz BNBIQTQPUMEZAM-QMHWVQJVSA-N 0 0 426.514 0.037 1 0 ICAFRN CC(C)(C)OC(=O)N[C@H](CCCC[NH3+])C(=O)N1CCC[C@@H](C(=O)NCCC(=O)[O-])C1 ZINC000013602864 562996956 /nfs/dbraw/zinc/99/69/56/562996956.db2.gz RMPDPJUTEPDOAS-HUUCEWRRSA-N 0 0 428.530 0.838 1 0 ICAFRN CC(C)(C)OC(=O)N[C@H](CCCC[NH3+])C(=O)N1CCC[C@H](C(=O)NCCC(=O)[O-])C1 ZINC000013602867 562997002 /nfs/dbraw/zinc/99/70/02/562997002.db2.gz RMPDPJUTEPDOAS-LSDHHAIUSA-N 0 0 428.530 0.838 1 0 ICAFRN CC(C)(C)OC(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@@H](C(=O)NCCC(=O)[O-])C1 ZINC000013602870 562996993 /nfs/dbraw/zinc/99/69/93/562996993.db2.gz RMPDPJUTEPDOAS-CABCVRRESA-N 0 0 428.530 0.838 1 0 ICAFRN CC(C)(C)OC(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H](C(=O)NCCC(=O)[O-])C1 ZINC000013602873 562996985 /nfs/dbraw/zinc/99/69/85/562996985.db2.gz RMPDPJUTEPDOAS-GJZGRUSLSA-N 0 0 428.530 0.838 1 0 ICAFRN CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC[NH3+])C(=O)[O-])cc1 ZINC000013604299 562997044 /nfs/dbraw/zinc/99/70/44/562997044.db2.gz XZMFYMLGNMSYOG-AWEZNQCLSA-N 0 0 439.480 0.143 1 0 ICAFRN CC(C)C[C@H](NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CF ZINC000013606561 562997287 /nfs/dbraw/zinc/99/72/87/562997287.db2.gz ZDTKPJIHHKKLIG-ROUUACIJSA-N 0 0 443.541 0.834 1 0 ICAFRN CC(C)C[C@H](NS(=O)(=O)N1CCOCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)CF ZINC000013606563 562997388 /nfs/dbraw/zinc/99/73/88/562997388.db2.gz ZDTKPJIHHKKLIG-MSOLQXFVSA-N 0 0 443.541 0.834 1 0 ICAFRN CC(=O)OCCN1C(=O)c2c(c3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]c2=O)C1=O ZINC000013644556 562998603 /nfs/dbraw/zinc/99/86/03/562998603.db2.gz AABAZSPWJLHYBX-UHFFFAOYSA-N 0 0 449.441 0.120 1 0 ICAFRN COc1cc2c(cc1OC)[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2 ZINC000013649429 562998927 /nfs/dbraw/zinc/99/89/27/562998927.db2.gz LWFNPZTWTORIMW-UMGDAMFDSA-N 0 0 443.460 0.554 1 0 ICAFRN COc1cc2c(cc1OC)[C@@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2 ZINC000013649431 562998922 /nfs/dbraw/zinc/99/89/22/562998922.db2.gz LWFNPZTWTORIMW-YPCYLROLSA-N 0 0 443.460 0.554 1 0 ICAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H]2CCc3cc4c(cc32)OCO4)[C@H](O)[C@@H]1O ZINC000013649437 562998902 /nfs/dbraw/zinc/99/89/02/562998902.db2.gz OEIZOYDXWDYTCO-SEYPNCJNSA-N 0 0 427.417 0.266 1 0 ICAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@H]2CCc3cc4c(cc32)OCO4)[C@H](O)[C@@H]1O ZINC000013649439 562998869 /nfs/dbraw/zinc/99/88/69/562998869.db2.gz OEIZOYDXWDYTCO-ZUFLSNEXSA-N 0 0 427.417 0.266 1 0 ICAFRN COc1cc2c(cc1OC)CC(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2 ZINC000013649441 562998864 /nfs/dbraw/zinc/99/88/64/562998864.db2.gz PILRJYSWCIRUKA-QTQZEZTPSA-N 0 0 443.460 0.034 1 0 ICAFRN CCOc1ccc2c(c1)CC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013649447 562998912 /nfs/dbraw/zinc/99/89/12/562998912.db2.gz RJQWYWWAUXUROK-UQEZQTQMSA-N 0 0 427.461 0.936 1 0 ICAFRN CCOc1ccc2c(c1)CC[C@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013649449 562998889 /nfs/dbraw/zinc/99/88/89/562998889.db2.gz RJQWYWWAUXUROK-SQDDPSDBSA-N 0 0 427.461 0.936 1 0 ICAFRN COc1ccc2c(c1)CCC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013649493 562998904 /nfs/dbraw/zinc/99/89/04/562998904.db2.gz BXOVOPVQYZMELM-UQEZQTQMSA-N 0 0 427.461 0.936 1 0 ICAFRN COc1ccc2c(c1)CCC[C@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013649495 562998878 /nfs/dbraw/zinc/99/88/78/562998878.db2.gz BXOVOPVQYZMELM-SQDDPSDBSA-N 0 0 427.461 0.936 1 0 ICAFRN COc1ccc2c(c1)[C@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CCC2 ZINC000013649501 562998914 /nfs/dbraw/zinc/99/89/14/562998914.db2.gz PDCRQRXFQSQZOB-SQDDPSDBSA-N 0 0 427.461 0.936 1 0 ICAFRN COc1ccc2c(c1)[C@@H](Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CCC2 ZINC000013649503 562998896 /nfs/dbraw/zinc/99/88/96/562998896.db2.gz PDCRQRXFQSQZOB-UQEZQTQMSA-N 0 0 427.461 0.936 1 0 ICAFRN COc1cccc2c1CCC[C@@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013649520 562998872 /nfs/dbraw/zinc/99/88/72/562998872.db2.gz XCOUSHQJELVFKS-HXLNDQMISA-N 0 0 427.461 0.936 1 0 ICAFRN COc1cccc2c1CCC[C@H]2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013649522 562998910 /nfs/dbraw/zinc/99/89/10/562998910.db2.gz XCOUSHQJELVFKS-VIEUHXQJSA-N 0 0 427.461 0.936 1 0 ICAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3NC[C@@]2(O)CCCCc3ccccc32)[C@H](O)[C@@H]1O ZINC000013649551 562999004 /nfs/dbraw/zinc/99/90/04/562999004.db2.gz OWHFOAHUKOQIKB-BTOULBCGSA-N 0 0 441.488 0.464 1 0 ICAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3NC[C@]2(O)CCCCc3ccccc32)[C@H](O)[C@@H]1O ZINC000013649553 562999011 /nfs/dbraw/zinc/99/90/11/562999011.db2.gz OWHFOAHUKOQIKB-JZCCTDPDSA-N 0 0 441.488 0.464 1 0 ICAFRN Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC[NH3+])C(=O)[O-])cc3)cc2c(=O)[nH]1 ZINC000013649856 562999000 /nfs/dbraw/zinc/99/90/00/562999000.db2.gz FIRGVUDFHCMKHF-HNNXBMFYSA-N 0 0 425.449 0.434 1 0 ICAFRN C[C@H]([NH3+])C(=O)N[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000013650522 562999069 /nfs/dbraw/zinc/99/90/69/562999069.db2.gz KRUAGQRRASCPIF-IUCAKERBSA-N 0 0 435.431 0.937 1 0 ICAFRN C[C@H]([NH3+])C(=O)N[C@@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000013650523 562999127 /nfs/dbraw/zinc/99/91/27/562999127.db2.gz KRUAGQRRASCPIF-DTWKUNHWSA-N 0 0 435.431 0.937 1 0 ICAFRN NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000013673871 563000253 /nfs/dbraw/zinc/00/02/53/563000253.db2.gz BHFTUARIRMBSAP-ULQDDVLXSA-N 0 0 444.536 0.240 1 0 ICAFRN COCCNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O ZINC000013676891 563000566 /nfs/dbraw/zinc/00/05/66/563000566.db2.gz BVWDTCNSCAKYIB-ZYFHONAXSA-N 0 0 441.488 0.912 1 0 ICAFRN C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c2ncnc3NCC(=O)NCCCO)[C@H](O)[C@@H]1O ZINC000013676893 563000549 /nfs/dbraw/zinc/00/05/49/563000549.db2.gz BEXJQURHHWOJOJ-ZYFHONAXSA-N 0 0 441.488 0.648 1 0 ICAFRN C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c2ncnc3NC(=O)C(=O)NC2CC2)[C@H](O)[C@@H]1O ZINC000013676906 563000542 /nfs/dbraw/zinc/00/05/42/563000542.db2.gz KQJFBKOKTMOPHZ-KPRYIOKDSA-N 0 0 437.456 0.955 1 0 ICAFRN O=C(CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)NC1CC1 ZINC000013676924 563000562 /nfs/dbraw/zinc/00/05/62/563000562.db2.gz RWOBFIAJOICVHP-CIVUBGFFSA-N 0 0 439.472 0.400 1 0 ICAFRN O=C([C@H]1S[C@@H](n2cnc3c2nc(Cl)nc3NC2CC2)[C@H](O)[C@@H]1O)N1CCOCC1 ZINC000013678671 563000735 /nfs/dbraw/zinc/00/07/35/563000735.db2.gz HZSOBUKTIZWFRG-MEQWQQMJSA-N 0 0 440.913 0.249 1 0 ICAFRN Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1NC(=O)c1ccccc1 ZINC000013743480 563003591 /nfs/dbraw/zinc/00/35/91/563003591.db2.gz KKQRUORTZPUJJP-NKTGWMFESA-N 0 0 449.265 0.220 1 0 ICAFRN C[C@@]1(c2ccc(C(N)=[NH2+])cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)[O-])c2cccnc2)C1=O ZINC000013756004 563004310 /nfs/dbraw/zinc/00/43/10/563004310.db2.gz HELMSFHHTWXVDN-BTYIYWSLSA-N 0 0 438.444 0.465 1 0 ICAFRN C[C@]1(c2ccc(C(N)=[NH2+])cc2)NC(=O)N(CC(=O)N[C@@H](CC(=O)[O-])c2cccnc2)C1=O ZINC000013756005 563004330 /nfs/dbraw/zinc/00/43/30/563004330.db2.gz HELMSFHHTWXVDN-YCRPNKLZSA-N 0 0 438.444 0.465 1 0 ICAFRN NC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)N[C@@H](CC(=O)[O-])C(=O)N3CCSCC3)C2)cc1 ZINC000013763238 563005457 /nfs/dbraw/zinc/00/54/57/563005457.db2.gz RNODYYJDXOGJNR-ZBFHGGJFSA-N 0 0 447.517 0.389 1 0 ICAFRN NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)N[C@@H](CC(=O)[O-])C(=O)N3CCSCC3)C2)cc1 ZINC000013763241 563005444 /nfs/dbraw/zinc/00/54/44/563005444.db2.gz RNODYYJDXOGJNR-HOCLYGCPSA-N 0 0 447.517 0.389 1 0 ICAFRN CC(C)COC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000013763361 563005425 /nfs/dbraw/zinc/00/54/25/563005425.db2.gz BCFNWBHMWJJQAD-HOCLYGCPSA-N 0 0 433.465 0.805 1 0 ICAFRN CC(C)COC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000013763364 563005426 /nfs/dbraw/zinc/00/54/26/563005426.db2.gz BCFNWBHMWJJQAD-ZBFHGGJFSA-N 0 0 433.465 0.805 1 0 ICAFRN NC(=[NH2+])c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCCC3CC3)C(=O)[O-])C2)cc1 ZINC000013763373 563005433 /nfs/dbraw/zinc/00/54/33/563005433.db2.gz MQADZBPOBISIRQ-WBVHZDCISA-N 0 0 445.476 0.949 1 0 ICAFRN NC(=[NH2+])c1ccc(C2=NO[C@H](CC(=O)NC[C@H](NC(=O)OCCC3CC3)C(=O)[O-])C2)cc1 ZINC000013763376 563005448 /nfs/dbraw/zinc/00/54/48/563005448.db2.gz MQADZBPOBISIRQ-RDJZCZTQSA-N 0 0 445.476 0.949 1 0 ICAFRN CCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000013763390 563005428 /nfs/dbraw/zinc/00/54/28/563005428.db2.gz SRRJCHGGTPFZSS-HOCLYGCPSA-N 0 0 433.465 0.949 1 0 ICAFRN CCCCOC(=O)N[C@H](CNC(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000013763392 563005453 /nfs/dbraw/zinc/00/54/53/563005453.db2.gz SRRJCHGGTPFZSS-GOEBONIOSA-N 0 0 433.465 0.949 1 0 ICAFRN CCCCOC(=O)N[C@H](CNC(=O)C[C@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000013763394 563005434 /nfs/dbraw/zinc/00/54/34/563005434.db2.gz SRRJCHGGTPFZSS-GDBMZVCRSA-N 0 0 433.465 0.949 1 0 ICAFRN CCCCS(=O)(=O)N[C@@H](CNC(=O)C[C@@H]1CC(CCC2CC[NH2+]CC2)=NO1)C(=O)[O-] ZINC000013763433 563005451 /nfs/dbraw/zinc/00/54/51/563005451.db2.gz DXFOBQINPVSIEU-IRXDYDNUSA-N 0 0 446.570 0.590 1 0 ICAFRN CCCCS(=O)(=O)N[C@@H](CNC(=O)C[C@H]1CC(CCC2CC[NH2+]CC2)=NO1)C(=O)[O-] ZINC000013763437 563005442 /nfs/dbraw/zinc/00/54/42/563005442.db2.gz DXFOBQINPVSIEU-SJORKVTESA-N 0 0 446.570 0.590 1 0 ICAFRN CCCCOC(=O)N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(NC(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000013763464 563005450 /nfs/dbraw/zinc/00/54/50/563005450.db2.gz OWQRVBUFYPCMOB-HOCLYGCPSA-N 0 0 448.480 0.971 1 0 ICAFRN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)CCCCc2ccccc2)[C@H]1O ZINC000013766372 563005748 /nfs/dbraw/zinc/00/57/48/563005748.db2.gz UJEDGPKFDAGKNP-HRWHDRTOSA-N 0 0 426.477 0.557 1 0 ICAFRN CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@H](C)C(=O)C(F)(F)F)C(C)(C)C ZINC000013775848 563005841 /nfs/dbraw/zinc/00/58/41/563005841.db2.gz AGTVEWMUFIDICN-SUZMYJTESA-N 0 0 438.447 0.136 1 0 ICAFRN CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)(C)C ZINC000013775849 563005820 /nfs/dbraw/zinc/00/58/20/563005820.db2.gz AGTVEWMUFIDICN-XHVZSJERSA-N 0 0 438.447 0.136 1 0 ICAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)c2ccccc2Cl)[C@H](O)[C@@H]1O ZINC000013780801 563006557 /nfs/dbraw/zinc/00/65/57/563006557.db2.gz MNYDMFMNLHBJHR-SSHHRWTQSA-N 0 0 446.851 0.487 1 0 ICAFRN Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000013783909 563006920 /nfs/dbraw/zinc/00/69/20/563006920.db2.gz WXXZYGGNHUPPNF-GCDPNZCJSA-N 0 0 425.854 0.118 1 0 ICAFRN C[C@@H](COc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013800129 563007683 /nfs/dbraw/zinc/00/76/83/563007683.db2.gz CRNZBMDVSSPQJI-QHOAOGIMSA-N 0 0 435.868 0.971 1 0 ICAFRN Nc1nc2ncc(CNc3ccc4c(c3)CN([C@@H](CCC[NH3+])C(=O)[O-])C4=O)cc2c(=O)[nH]1 ZINC000013800191 563007693 /nfs/dbraw/zinc/00/76/93/563007693.db2.gz IRSZGKLLTGEBKA-INIZCTEOSA-N 0 0 437.460 0.660 1 0 ICAFRN Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc3c(c1)CN([C@@H](CCC[NH3+])C(=O)[O-])C3=O)C2 ZINC000013800194 563007680 /nfs/dbraw/zinc/00/76/80/563007680.db2.gz DICBKNYXDPKLRB-BZNIZROVSA-N 0 0 441.492 0.196 1 0 ICAFRN Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc3c(c1)CN([C@@H](CCC[NH3+])C(=O)[O-])C3=O)C2 ZINC000013800196 563007721 /nfs/dbraw/zinc/00/77/21/563007721.db2.gz DICBKNYXDPKLRB-ZBEGNZNMSA-N 0 0 441.492 0.196 1 0 ICAFRN OCC12C3NC4C(CO)(C5NC1C3(CO)C(c1ccccc1)C45CO)C2c1ccccc1 ZINC000013802245 563008002 /nfs/dbraw/zinc/00/80/02/563008002.db2.gz QZYOGXJVXIIOBX-UHFFFAOYSA-N 0 0 434.536 0.190 1 0 ICAFRN COC[C@H]1O[C@@H](n2cc(I)c3c2ncnc3Cl)[C@H](O)[C@@H]1O ZINC000013809454 563008836 /nfs/dbraw/zinc/00/88/36/563008836.db2.gz ARLVVNDAGKSXKV-WOUKDFQISA-N 0 0 425.610 0.955 1 0 ICAFRN Nc1nc(OCCCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013815123 563009309 /nfs/dbraw/zinc/00/93/09/563009309.db2.gz SJMVCDOAQMYAKZ-WVSUBDOOSA-N 0 0 429.477 0.812 1 0 ICAFRN Nc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013815176 563009259 /nfs/dbraw/zinc/00/92/59/563009259.db2.gz UIPASAROPWUJRQ-NVQRDWNXSA-N 0 0 426.433 0.123 1 0 in-vivo ICAFRN Nc1nc(-n2cc(-c3ccc(Cl)cc3)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013818928 563009784 /nfs/dbraw/zinc/00/97/84/563009784.db2.gz RCZJMXUMKREDMI-SCFUHWHPSA-N 0 0 443.851 0.526 1 0 ICAFRN Nc1nc(-c2cnn(CCc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013818976 563009781 /nfs/dbraw/zinc/00/97/81/563009781.db2.gz GAQVVAKOAPHOLM-VGKBRBPRSA-N 0 0 437.460 0.126 1 0 ICAFRN Nc1nc(-c2cnn(CC3CCCCC3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013818981 563009786 /nfs/dbraw/zinc/00/97/86/563009786.db2.gz BWUDUNHQQNVAHC-KHTYJDQRSA-N 0 0 429.481 0.464 1 0 ICAFRN Nc1nc(-c2cnn(CCC3CCCCC3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013818983 563009780 /nfs/dbraw/zinc/00/97/80/563009780.db2.gz OTOIUXZTJYMLMD-VGKBRBPRSA-N 0 0 443.508 0.854 1 0 ICAFRN Nc1nc(NCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013823898 563010326 /nfs/dbraw/zinc/01/03/26/563010326.db2.gz LGIKGJSUINMKCW-NVQRDWNXSA-N 0 0 425.449 0.156 1 0 ICAFRN Nc1nc(NCCc2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013823901 563010310 /nfs/dbraw/zinc/01/03/10/563010310.db2.gz LIAJIMVQMFWWBM-QTQZEZTPSA-N 0 0 436.472 0.828 1 0 ICAFRN Nc1nc(NCCc2ccc3c(c2)CCCC3)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013823904 563010329 /nfs/dbraw/zinc/01/03/29/563010329.db2.gz UJJVTLKHMUVFEM-QTQZEZTPSA-N 0 0 440.504 0.553 1 0 ICAFRN CC1(C)[C@@H]2C[C@H]1C=C(CCNc1nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N)n1)C2 ZINC000013823914 563010327 /nfs/dbraw/zinc/01/03/27/563010327.db2.gz FJMMFDXXHYWCJA-DAEWCUBLSA-N 0 0 430.509 0.814 1 0 ICAFRN CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CO[C@@H]2C[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H]12 ZINC000013830242 563011019 /nfs/dbraw/zinc/01/10/19/563011019.db2.gz OULMRRVPNZQUTD-UVQHHTHUSA-N 0 0 436.465 0.107 1 0 ICAFRN NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)c2c(F)c(F)c(F)c(F)c2F)s1 ZINC000013835319 563012150 /nfs/dbraw/zinc/01/21/50/563012150.db2.gz DMTMOWZOMISPMW-UHFFFAOYSA-N 0 0 445.351 0.640 1 0 ICAFRN O=C(CCn1c(=O)[nH]c(=O)c2c1CCCC2)NCC(=O)N1CCN(c2ccccc2)CC1 ZINC000013860424 563012507 /nfs/dbraw/zinc/01/25/07/563012507.db2.gz AMNBWMSOISLXPV-UHFFFAOYSA-N 0 0 439.516 0.271 1 0 ICAFRN O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CC[S@](=O)[C@@H]12)OCc1ccccc1 ZINC000013860550 563012547 /nfs/dbraw/zinc/01/25/47/563012547.db2.gz GESCBNXAUSHCBH-KCANQTRJSA-N 0 0 441.509 0.940 1 0 ICAFRN CC(C)(C)OC(=O)NCC(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000013911380 563013963 /nfs/dbraw/zinc/01/39/63/563013963.db2.gz HDSZLXLOSUKBBZ-AWEZNQCLSA-N 0 0 445.428 0.826 1 0 ICAFRN O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000014503611 563014553 /nfs/dbraw/zinc/01/45/53/563014553.db2.gz CACGKEKIUJWMQD-XLWWBJCMSA-N 0 0 446.452 0.721 1 0 ICAFRN CC(=O)N[C@@H](/C=C1/C=C[C@H]([NH3+])CC1)C(=O)N[C@@H](/C=C1/C=C[C@H](NC(C)=O)CC1)C(=O)[O-] ZINC000014685057 563014825 /nfs/dbraw/zinc/01/48/25/563014825.db2.gz ZKDJPRDXYUPPEK-UCINMQDPSA-N 0 0 430.505 0.445 1 0 ICAFRN C[NH2+][C@H]1C=C/C(=C/[C@H](NC(C)=O)C(=O)N[C@@H](/C=C2/C=C[C@H](NC(C)=O)CC2)C(=O)[O-])CC1 ZINC000014685061 563014817 /nfs/dbraw/zinc/01/48/17/563014817.db2.gz DXOBDIZQMJWEAT-BMPSSULNSA-N 0 0 444.532 0.706 1 0 ICAFRN O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2ccccc2CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014689648 571720338 /nfs/dbraw/zinc/72/03/38/571720338.db2.gz ODOVSOIHEQVVMZ-PHKKWCSVSA-N 0 0 432.425 0.328 1 0 endogenous,in-man ICAFRN O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@H](Oc2ccccc2CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014689650 571720346 /nfs/dbraw/zinc/72/03/46/571720346.db2.gz ODOVSOIHEQVVMZ-BDBMSNMRSA-N 0 0 432.425 0.328 1 0 endogenous,in-man ICAFRN O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014689652 571720366 /nfs/dbraw/zinc/72/03/66/571720366.db2.gz ODOVSOIHEQVVMZ-HCTAQFMBSA-N 0 0 432.425 0.328 1 0 endogenous,in-man ICAFRN O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](Oc2ccccc2CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000014689654 571720297 /nfs/dbraw/zinc/72/02/97/571720297.db2.gz ODOVSOIHEQVVMZ-LQEKVKDMSA-N 0 0 432.425 0.328 1 0 endogenous,in-man ICAFRN COc1ccc2c(c1)[nH]c1c2[C@H](O)[C@]2(O)C(=O)N3CCC[C@H]3C(=O)N2[C@H]1CC(C)(C)O ZINC000014828604 563015151 /nfs/dbraw/zinc/01/51/51/563015151.db2.gz PIWNJAZCHHBADQ-FEHLYQECSA-N 0 0 429.473 0.947 1 0 ICAFRN CN1CCN(S(=O)(=O)c2ccc(-n3nc(C(N)=O)c4c3-c3c[nH]nc3CC4)cc2)CC1 ZINC000014945784 563015420 /nfs/dbraw/zinc/01/54/20/563015420.db2.gz PJRCMEZXYSMKDS-UHFFFAOYSA-N 0 0 441.517 0.396 1 0 ICAFRN CN1CCN(S(=O)(=O)c2ccc(-n3nc(C(N)=O)c4ccc5n[nH]cc5c43)cc2)CC1 ZINC000014945785 563015409 /nfs/dbraw/zinc/01/54/09/563015409.db2.gz RUOIDLYFQJFGQQ-UHFFFAOYSA-N 0 0 439.501 0.937 1 0 ICAFRN COC(=O)CN1C(=O)c2c(c3cc(S(=O)(=O)N4CCOCC4)ccc3nc2C)C1=O ZINC000014947201 563015497 /nfs/dbraw/zinc/01/54/97/563015497.db2.gz CQINRWDKHIPMBY-UHFFFAOYSA-N 0 0 433.442 0.333 1 0 ICAFRN COC(=O)CCN1C(=O)c2c(c3cc(S(=O)(=O)N4CCOCC4)ccc3nc2C)C1=O ZINC000014947205 563015452 /nfs/dbraw/zinc/01/54/52/563015452.db2.gz PWNVFKQKJMOLAR-UHFFFAOYSA-N 0 0 447.469 0.723 1 0 ICAFRN Cc1nn(C)c(C)c1N1C(=O)c2c(c3cc(S(=O)(=O)NCCO)ccc3nc2C)C1=O ZINC000014947213 563015470 /nfs/dbraw/zinc/01/54/70/563015470.db2.gz DBWCQGCJTLDQDN-UHFFFAOYSA-N 0 0 443.485 0.965 1 0 ICAFRN NS(=O)(=O)Oc1ccc(C(c2ccc(OS(N)(=O)=O)cc2)n2cncn2)cc1 ZINC000014951781 563015684 /nfs/dbraw/zinc/01/56/84/563015684.db2.gz NOCLDVNYMUPLRM-UHFFFAOYSA-N 0 0 425.448 0.080 1 0 ICAFRN CN(c1cc2cc(c1)C(=O)N[C@@H](CO)Cc1cccc(c1)OCCNC2=O)S(C)(=O)=O ZINC000014961959 563016212 /nfs/dbraw/zinc/01/62/12/563016212.db2.gz LMMXTDKCHMQGJA-QGZVFWFLSA-N 0 0 447.513 0.538 1 0 ICAFRN CCNC(=O)N1CCN(C)[C@@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1 ZINC000014979301 563017296 /nfs/dbraw/zinc/01/72/96/563017296.db2.gz GKNZGRCDXKQFMJ-OAHLLOKOSA-N 0 0 446.483 0.573 1 0 ICAFRN CCNC(=O)N1CCN(C)[C@H](c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1 ZINC000014979304 563017253 /nfs/dbraw/zinc/01/72/53/563017253.db2.gz GKNZGRCDXKQFMJ-HNNXBMFYSA-N 0 0 446.483 0.573 1 0 ICAFRN C[C@@H](O)[C@@H]1NC(=O)[C@@H]([NH3+])Cc2ccc(O)c(c2)Oc2ccc(cc2)C[C@@H](C(=O)[O-])NC1=O ZINC000015211209 563017722 /nfs/dbraw/zinc/01/77/22/563017722.db2.gz YXFUJDVVUHPHCZ-XJSCNUFRSA-N 0 0 443.456 0.045 1 0 ICAFRN C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O ZINC000016052247 563020769 /nfs/dbraw/zinc/02/07/69/563020769.db2.gz IAUZEBLXCOCAFL-JSGCOSHPSA-N 0 0 449.982 0.712 1 0 in-vivo ICAFRN Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(N3CC3(C)C)N3CC3(C)C)O2)c(=O)[nH]c1=O ZINC000017022806 563021266 /nfs/dbraw/zinc/02/12/66/563021266.db2.gz GBGGASNAWLREPF-SRJAEJOVSA-N 0 0 428.426 0.807 1 0 ICAFRN O=c1c2ccccc2nc(-c2ccccc2Cl)n1NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000017194045 563021575 /nfs/dbraw/zinc/02/15/75/563021575.db2.gz RMIMRCQCZZIEDQ-CLWJZODNSA-N 0 0 433.848 0.062 1 0 ICAFRN O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O ZINC000017194048 563021543 /nfs/dbraw/zinc/02/15/43/563021543.db2.gz HSUCQZFOKYINGG-CLWJZODNSA-N 0 0 433.848 0.062 1 0 ICAFRN O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C(OCC(F)(F)F)OCC(F)(F)F ZINC000017214133 563021756 /nfs/dbraw/zinc/02/17/56/563021756.db2.gz QUGIKFHGIQQZFD-YIZRAAEISA-N 0 0 438.277 0.334 1 0 ICAFRN CCOC(=O)CC[C@@H](NC(=O)N1CCN(c2c(C)nc(C)[nH]c2=O)CC1)C(=O)OCC ZINC000017256911 563021918 /nfs/dbraw/zinc/02/19/18/563021918.db2.gz UCTNMOCCFFBWEJ-OAHLLOKOSA-N 0 0 437.497 0.493 1 0 ICAFRN CCOC(=O)CC[C@H](NC(=O)N1CCN(c2c(C)nc(C)[nH]c2=O)CC1)C(=O)OCC ZINC000017256915 563021904 /nfs/dbraw/zinc/02/19/04/563021904.db2.gz UCTNMOCCFFBWEJ-HNNXBMFYSA-N 0 0 437.497 0.493 1 0 ICAFRN CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1 ZINC000020582300 521381834 /nfs/dbraw/zinc/38/18/34/521381834.db2.gz MOEXSKFDRVGUSN-UHFFFAOYSA-N 0 0 440.566 0.983 1 0 ICAFRN C[N@@H+]1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc13 ZINC000021981190 571740368 /nfs/dbraw/zinc/74/03/68/571740368.db2.gz YQAUTKINOXBFCA-ZKKAREDXSA-N 0 0 433.501 0.646 1 0 endogenous,world ICAFRN CCOC(=O)CN1CCN(C[C@@H]2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1 ZINC000022447381 563025557 /nfs/dbraw/zinc/02/55/57/563025557.db2.gz YNBHAPKHWDNTMZ-QGZVFWFLSA-N 0 0 447.492 0.874 1 0 in-man ICAFRN CN1CCN(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C(=O)Nc3cccnc32)CC1 ZINC000022940125 563026846 /nfs/dbraw/zinc/02/68/46/563026846.db2.gz BXLNCQMGWFYCMI-UHFFFAOYSA-N 0 0 430.490 0.207 1 0 ICAFRN CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC[NH3+])C(=O)[O-])cc1 ZINC000025979402 563027958 /nfs/dbraw/zinc/02/79/58/563027958.db2.gz XZMFYMLGNMSYOG-CQSZACIVSA-N 0 0 439.480 0.143 1 0 ICAFRN C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000025992345 563028099 /nfs/dbraw/zinc/02/80/99/563028099.db2.gz GSLRPZLWWQCMJC-AHKKHATNSA-N 0 0 437.489 0.422 1 0 ICAFRN CCn1c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)nc2c(=O)n(CC)c1=O ZINC000026015464 563028600 /nfs/dbraw/zinc/02/86/00/563028600.db2.gz DBKFUHXRVQFACP-UHFFFAOYSA-N 0 0 446.533 0.529 1 0 ICAFRN CCn1c2[nH]c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2c(=O)n(CC)c1=O ZINC000026016280 563028570 /nfs/dbraw/zinc/02/85/70/563028570.db2.gz HRBCNAKVTJLGFP-UHFFFAOYSA-N 0 0 433.490 0.614 1 0 ICAFRN Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@@](=O)CSC1CCCCC1 ZINC000026162524 563029300 /nfs/dbraw/zinc/02/93/00/563029300.db2.gz QPZXFLRROOIKFX-GVQBHOBJSA-N 0 0 429.564 0.634 1 0 ICAFRN Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@](=O)CSC1CCCCC1 ZINC000026162532 563029285 /nfs/dbraw/zinc/02/92/85/563029285.db2.gz QPZXFLRROOIKFX-JNMRSRNXSA-N 0 0 429.564 0.634 1 0 ICAFRN N[C@@H](Cc1ccccc1)C(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000026288491 563030818 /nfs/dbraw/zinc/03/08/18/563030818.db2.gz UIVHXTHADYXNKW-ZWKOTPCHSA-N 0 0 435.436 0.871 1 0 ICAFRN N[C@H](Cc1ccccc1)C(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000026288497 563030825 /nfs/dbraw/zinc/03/08/25/563030825.db2.gz UIVHXTHADYXNKW-QZTJIDSGSA-N 0 0 435.436 0.871 1 0 ICAFRN N[C@@H](Cc1ccccc1)C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000026288502 563030823 /nfs/dbraw/zinc/03/08/23/563030823.db2.gz UIVHXTHADYXNKW-ROUUACIJSA-N 0 0 435.436 0.871 1 0 ICAFRN N[C@H](Cc1ccccc1)C(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000026288507 563030844 /nfs/dbraw/zinc/03/08/44/563030844.db2.gz UIVHXTHADYXNKW-MSOLQXFVSA-N 0 0 435.436 0.871 1 0 ICAFRN CN(C(=O)C(F)(F)F)[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C(C)(C)[C@@H]2C(=O)OCc1ccccc1 ZINC000026377045 563031134 /nfs/dbraw/zinc/03/11/34/563031134.db2.gz CDMMYFXWUKDJJX-MBNYWOFBSA-N 0 0 448.419 0.863 1 0 ICAFRN CC(C)(C)CNC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CC[NH2+]CC3)[C@H]2C(=O)[O-])CC1 ZINC000026378270 563031257 /nfs/dbraw/zinc/03/12/57/563031257.db2.gz FJVMDHPIUBGZNK-CVEARBPZSA-N 0 0 437.541 0.781 1 0 ICAFRN CN(C(=O)C(F)(F)F)[C@H]1C(=O)N2[C@@H]1S(=O)(=O)C(C)(C)[C@@H]2C(=O)OCc1ccccc1 ZINC000026383485 563031437 /nfs/dbraw/zinc/03/14/37/563031437.db2.gz CDMMYFXWUKDJJX-SGMGOOAPSA-N 0 0 448.419 0.863 1 0 ICAFRN CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2nnn(CC)c2=O)CC1 ZINC000026390941 563031619 /nfs/dbraw/zinc/03/16/19/563031619.db2.gz HVRYPIBGSWLBGN-UHFFFAOYSA-N 0 0 430.509 0.911 1 0 ICAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CSc4nncn4C)C3)[C@H](C)[C@H]12 ZINC000026466863 563032022 /nfs/dbraw/zinc/03/20/22/563032022.db2.gz GIVNFTPMYAVVJI-PQCBQTOFSA-N 0 0 439.563 0.525 1 0 ICAFRN [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@H](CCC(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)[O-] ZINC000026481717 563032312 /nfs/dbraw/zinc/03/23/12/563032312.db2.gz BNBIQTQPUMEZAM-OTJKEOIZSA-N 0 0 426.514 0.037 1 0 ICAFRN COC(=O)CN1CCN(C[C@@H]2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1 ZINC000026497999 563032627 /nfs/dbraw/zinc/03/26/27/563032627.db2.gz OXTYBCWKWCFIMQ-MRXNPFEDSA-N 0 0 433.465 0.484 1 0 ICAFRN Nc1nc2c(ncn2COCCOC(=O)c2ccc(CN3CCOCC3)cc2)c(=O)[nH]1 ZINC000026502341 563032776 /nfs/dbraw/zinc/03/27/76/563032776.db2.gz JSDGCANKASDATC-UHFFFAOYSA-N 0 0 428.449 0.365 1 0 ICAFRN CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nccn3C)CS(=O)(=O)[C@H]12 ZINC000026574407 563033517 /nfs/dbraw/zinc/03/35/17/563033517.db2.gz IXIUQBVCPXKJFG-GXTWGEPZSA-N 0 0 429.520 0.720 1 0 ICAFRN CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3nccn3C)CS(=O)(=O)[C@@H]12 ZINC000026574409 563033521 /nfs/dbraw/zinc/03/35/21/563033521.db2.gz IXIUQBVCPXKJFG-JSGCOSHPSA-N 0 0 429.520 0.720 1 0 ICAFRN COc1ccc(COC(=O)C2=C(COC(C)=O)CS(=O)(=O)[C@@H]3[C@@H](OC)C(=O)N23)cc1 ZINC000026574578 563033520 /nfs/dbraw/zinc/03/35/20/563033520.db2.gz AWFVUAFIHNKIHG-FUHWJXTLSA-N 0 0 439.442 0.167 1 0 ICAFRN CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](COCc1ccccc1)NS(C)(=O)=O ZINC000026579086 563034116 /nfs/dbraw/zinc/03/41/16/563034116.db2.gz VSWYRBQRVXKMOY-VQTJNVASSA-N 0 0 447.557 0.985 1 0 ICAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(Br)nc3NN2CCCCC2)[C@H](O)[C@@H]1O ZINC000026638508 563034300 /nfs/dbraw/zinc/03/43/00/563034300.db2.gz WXOHKINLTMKOIK-IDTAVKCVSA-N 0 0 429.275 0.013 1 0 ICAFRN O=C(N[C@H]1CC[C@@H]2SC[C@@H](C(=O)N[C@H]3CC(=O)O[C@H]3O)N2C1=O)OCc1ccccc1 ZINC000026659501 563035012 /nfs/dbraw/zinc/03/50/12/563035012.db2.gz KCKKYVCCPKNMCO-OSBUWBMXSA-N 0 0 449.485 0.095 1 0 ICAFRN O=C(N[C@H]1CC[C@@H]2SC[C@@H](C(=O)N[C@H]3CC(=O)O[C@@H]3O)N2C1=O)OCc1ccccc1 ZINC000026659507 563034947 /nfs/dbraw/zinc/03/49/47/563034947.db2.gz KCKKYVCCPKNMCO-OXMIBSBGSA-N 0 0 449.485 0.095 1 0 ICAFRN C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)N1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O ZINC000026664242 563035077 /nfs/dbraw/zinc/03/50/77/563035077.db2.gz DELHARVJPRTCGI-PEMDQYIBSA-N 0 0 433.461 0.433 1 0 ICAFRN C[C@@H](C(=O)N[C@H]1CC(=O)O[C@H]1O)N1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O ZINC000026664247 563035091 /nfs/dbraw/zinc/03/50/91/563035091.db2.gz DELHARVJPRTCGI-XCGRYBKZSA-N 0 0 433.461 0.433 1 0 ICAFRN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000026669925 563035280 /nfs/dbraw/zinc/03/52/80/563035280.db2.gz JGQBKVZBVBLNAV-STHPQGGCSA-N 0 0 447.488 0.679 1 0 ICAFRN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000026669931 563035276 /nfs/dbraw/zinc/03/52/76/563035276.db2.gz JGQBKVZBVBLNAV-ROWPZFDLSA-N 0 0 447.488 0.679 1 0 ICAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](/C=C/c4cc(CO)no4)C3)[C@H](C)[C@H]12 ZINC000026674226 563035474 /nfs/dbraw/zinc/03/54/74/563035474.db2.gz JUTMCDBWBVJWOH-UZBSKJLBSA-N 0 0 435.502 0.798 1 0 ICAFRN CN(C)c1ncnc2c1ncn2CCCCOC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000026722946 563035763 /nfs/dbraw/zinc/03/57/63/563035763.db2.gz RNAQUPWJKBDJMY-GFCCVEGCSA-N 0 0 435.489 0.115 1 0 ICAFRN CNc1ncnc2c1ncn2CCCCCOC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000026727036 563035861 /nfs/dbraw/zinc/03/58/61/563035861.db2.gz JILNGSURVBZQNA-LBPRGKRZSA-N 0 0 435.489 0.481 1 0 ICAFRN [NH3+][C@@H](CCC(=O)[O-])C(=O)NCCCCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O ZINC000026729663 563035933 /nfs/dbraw/zinc/03/59/33/563035933.db2.gz DMUBFFHXYNTSRV-AWEZNQCLSA-N 0 0 441.488 0.604 1 0 ICAFRN [NH3+][C@H](CCC(=O)[O-])C(=O)NCCCCCNC1=C(c2cc3ccccc3[nH]2)C(=O)NC1=O ZINC000026729668 563035964 /nfs/dbraw/zinc/03/59/64/563035964.db2.gz DMUBFFHXYNTSRV-CQSZACIVSA-N 0 0 441.488 0.604 1 0 ICAFRN CN(C)c1ncnc2c1ncn2CCCCOC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000026730880 563035924 /nfs/dbraw/zinc/03/59/24/563035924.db2.gz RNAQUPWJKBDJMY-LBPRGKRZSA-N 0 0 435.489 0.115 1 0 ICAFRN C[C@H]1[C@@H](O)[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)C(C)(C)C ZINC000026737522 563036149 /nfs/dbraw/zinc/03/61/49/563036149.db2.gz HUFYDOIEOKFRBP-RGQASFKMSA-N 0 0 448.472 0.230 1 0 ICAFRN C[C@@H]1[C@H](C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2[C@H]1O ZINC000026737527 563036173 /nfs/dbraw/zinc/03/61/73/563036173.db2.gz HUFYDOIEOKFRBP-IDTSGUGQSA-N 0 0 448.472 0.230 1 0 ICAFRN COC(CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)OC ZINC000026750233 563036594 /nfs/dbraw/zinc/03/65/94/563036594.db2.gz PNESGNHHMRVOFW-KBPBESRZSA-N 0 0 446.545 0.282 1 0 ICAFRN CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@@H](C(=O)N4CCOCC4)C3)c(F)c2)C(=O)O1 ZINC000026831159 563037228 /nfs/dbraw/zinc/03/72/28/563037228.db2.gz WYOINQVJSPWBBM-KBXCAEBGSA-N 0 0 434.424 0.639 1 0 ICAFRN CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@H](C(=O)N4CCOCC4)C3)c(F)c2)C(=O)O1 ZINC000026831163 563037231 /nfs/dbraw/zinc/03/72/31/563037231.db2.gz WYOINQVJSPWBBM-KSSFIOAISA-N 0 0 434.424 0.639 1 0 ICAFRN CC(=O)OCOC(=O)N(C[C@@H](O)COc1nsnc1N1CCOCC1)C(C)(C)C ZINC000026952194 563038156 /nfs/dbraw/zinc/03/81/56/563038156.db2.gz ANSRIEKSLLWAIF-CYBMUJFWSA-N 0 0 432.499 0.872 1 0 ICAFRN CC(=O)OCOC(=O)N(C[C@H](O)COc1nsnc1N1CCOCC1)C(C)(C)C ZINC000026952203 563038157 /nfs/dbraw/zinc/03/81/57/563038157.db2.gz ANSRIEKSLLWAIF-ZDUSSCGKSA-N 0 0 432.499 0.872 1 0 ICAFRN Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@@](=O)CSCc1ccccc1 ZINC000026989095 563038712 /nfs/dbraw/zinc/03/87/12/563038712.db2.gz LISFXLDCCAMYLI-QJUWSGFNSA-N 0 0 437.543 0.502 1 0 ICAFRN Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N[C@H](CO)C[S@@](=O)CSCc1ccccc1 ZINC000026989103 563038673 /nfs/dbraw/zinc/03/86/73/563038673.db2.gz LISFXLDCCAMYLI-BLJYPOIVSA-N 0 0 437.543 0.502 1 0 ICAFRN Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@](=O)CSCc1ccccc1 ZINC000026989110 563038676 /nfs/dbraw/zinc/03/86/76/563038676.db2.gz LISFXLDCCAMYLI-MOCLICLISA-N 0 0 437.543 0.502 1 0 ICAFRN Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N[C@H](CO)C[S@](=O)CSCc1ccccc1 ZINC000026989117 563038671 /nfs/dbraw/zinc/03/86/71/563038671.db2.gz LISFXLDCCAMYLI-OHOHPROISA-N 0 0 437.543 0.502 1 0 ICAFRN Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](NC(=O)CCCCc2ccccc2)[C@@H]1O ZINC000027206858 563040780 /nfs/dbraw/zinc/04/07/80/563040780.db2.gz UJEDGPKFDAGKNP-YZZRYBLGSA-N 0 0 426.477 0.557 1 0 ICAFRN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](NC(=O)CCCCc2ccccc2)[C@@H]1O ZINC000027206868 563040807 /nfs/dbraw/zinc/04/08/07/563040807.db2.gz UJEDGPKFDAGKNP-NHAHXKBOSA-N 0 0 426.477 0.557 1 0 ICAFRN CCC[C@H](NC(=O)[C@H](CCC)NC(=O)[C@@H]([NH2+]C)C(C)C)C(=O)N[C@H](C)[P@@](=O)([O-])O ZINC000027319564 563041578 /nfs/dbraw/zinc/04/15/78/563041578.db2.gz ILTBIGOPQQJDSC-AJNGGQMLSA-N 0 0 436.490 0.440 1 0 ICAFRN CCC[C@H](NC(=O)[C@H](CCC)NC(=O)[C@H](CCC)[NH2+]C)C(=O)N[C@H](C)[P@@](=O)([O-])O ZINC000027319581 563041564 /nfs/dbraw/zinc/04/15/64/563041564.db2.gz GKMYXDCQHPQPAM-AJNGGQMLSA-N 0 0 436.490 0.584 1 0 ICAFRN CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)C(F)(F)F ZINC000027327071 563041618 /nfs/dbraw/zinc/04/16/18/563041618.db2.gz DLOFUPNOARUTLN-IMIFBBOLSA-N 0 0 448.442 0.129 1 0 in-vivo ICAFRN COC(S)N=NC[C@H]1CN(c2ccc(OCCN3CCOCC3)c(F)c2)C(=O)O1 ZINC000027420709 563042043 /nfs/dbraw/zinc/04/20/43/563042043.db2.gz PLOIXAFFKUPUEH-AWEZNQCLSA-N 0 0 428.486 0.887 1 0 ICAFRN CC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000027518315 563042618 /nfs/dbraw/zinc/04/26/18/563042618.db2.gz VVTRTCDZMNQAAS-NHCUHLMSSA-N 0 0 449.511 0.544 1 0 ICAFRN CC(C)C[C@H](NC(=O)[C@@H]1CCCN1c1nc2ccccc2c(=O)o1)C(=O)NCC(N)=O ZINC000027546512 563043451 /nfs/dbraw/zinc/04/34/51/563043451.db2.gz DZIGFPMIBBAUTG-HOTGVXAUSA-N 0 0 429.477 0.289 1 0 ICAFRN O=C(NC1CCCC1)OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027561916 563044300 /nfs/dbraw/zinc/04/43/00/563044300.db2.gz YRPWUOMFKIPEQE-FIAIHSGVSA-N 0 0 448.480 0.315 1 0 ICAFRN O=C(NC1CCCC1)OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027561919 563044329 /nfs/dbraw/zinc/04/43/29/563044329.db2.gz YRPWUOMFKIPEQE-RNIZTFPLSA-N 0 0 448.480 0.315 1 0 ICAFRN O=C(NC1CCCC1)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027561921 563044290 /nfs/dbraw/zinc/04/42/90/563044290.db2.gz YRPWUOMFKIPEQE-BPAMBQHCSA-N 0 0 448.480 0.315 1 0 ICAFRN C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)NC1(CO)CCCC1 ZINC000027564505 563044435 /nfs/dbraw/zinc/04/44/35/563044435.db2.gz RMMZCYGOCOMROJ-HJZSGPQBSA-N 0 0 437.489 0.423 1 0 ICAFRN C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N[C@@H]1CCCC[C@H]1O ZINC000027618749 563044439 /nfs/dbraw/zinc/04/44/39/563044439.db2.gz GSLRPZLWWQCMJC-BPNXTYRMSA-N 0 0 437.489 0.422 1 0 ICAFRN CCCCNC(=O)OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027618940 563044521 /nfs/dbraw/zinc/04/45/21/563044521.db2.gz RBKABLKVVZZNFQ-RHRATHSCSA-N 0 0 436.469 0.173 1 0 ICAFRN CCCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027618945 563044523 /nfs/dbraw/zinc/04/45/23/563044523.db2.gz RBKABLKVVZZNFQ-URQYDQELSA-N 0 0 436.469 0.173 1 0 ICAFRN CCCCNC(=O)OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027618950 563044481 /nfs/dbraw/zinc/04/44/81/563044481.db2.gz RBKABLKVVZZNFQ-OZIGCIBSSA-N 0 0 436.469 0.173 1 0 ICAFRN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccc(I)s1 ZINC000027620920 563044507 /nfs/dbraw/zinc/04/45/07/563044507.db2.gz OUDAZEWJARXWFR-VAOFZXAKSA-N 0 0 436.227 0.510 1 0 ICAFRN C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N1CCCC[C@@H]1CO ZINC000027622770 563044593 /nfs/dbraw/zinc/04/45/93/563044593.db2.gz BSNKDFIOKWNFKZ-BTKKYECDSA-N 0 0 437.489 0.375 1 0 ICAFRN C/C(=C\c1ccc(O[C@@H]2O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)C(=O)N1CCCC[C@H]1CO ZINC000027622777 563044565 /nfs/dbraw/zinc/04/45/65/563044565.db2.gz BSNKDFIOKWNFKZ-PRVJNFESSA-N 0 0 437.489 0.375 1 0 ICAFRN CC(=O)OC[C@H]1O[C@@H](n2cc(C(F)(F)C(F)(F)F)c(=O)[nH]c2=O)C[C@H]1OC(C)=O ZINC000027657363 563045332 /nfs/dbraw/zinc/04/53/32/563045332.db2.gz RHPJLJHDAUNHOH-GMTAPVOTSA-N 0 0 430.282 0.973 1 0 ICAFRN CC(=O)OC[C@H]1O[C@H](n2cc(C(F)(F)C(F)(F)F)c(=O)[nH]c2=O)C[C@H]1OC(C)=O ZINC000027657365 563045326 /nfs/dbraw/zinc/04/53/26/563045326.db2.gz RHPJLJHDAUNHOH-MXWKQRLJSA-N 0 0 430.282 0.973 1 0 ICAFRN CC(C)(C)OC(=O)N[C@H](CCC(=O)[O-])C(=O)NCC(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000027724691 563046013 /nfs/dbraw/zinc/04/60/13/563046013.db2.gz AOHRKVGPLSTJOB-CQSZACIVSA-N 0 0 435.481 0.461 1 0 ICAFRN O=C(COc1ccccc1)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12 ZINC000027761216 563046947 /nfs/dbraw/zinc/04/69/47/563046947.db2.gz HHXMXLPDFFIVEF-FXAWDEMLSA-O 0 0 426.474 0.792 1 0 ICAFRN O=C(COc1ccccc1)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]12 ZINC000027761225 563046949 /nfs/dbraw/zinc/04/69/49/563046949.db2.gz HHXMXLPDFFIVEF-PXNSSMCTSA-O 0 0 426.474 0.792 1 0 ICAFRN O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12 ZINC000027761233 563046892 /nfs/dbraw/zinc/04/68/92/563046892.db2.gz HHXMXLPDFFIVEF-YLJYHZDGSA-O 0 0 426.474 0.792 1 0 ICAFRN O=C(COc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]12 ZINC000027761238 563046901 /nfs/dbraw/zinc/04/69/01/563046901.db2.gz HHXMXLPDFFIVEF-XLIONFOSSA-O 0 0 426.474 0.792 1 0 ICAFRN CS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H]([NH3+])C(=O)N3CCCC3)C2)cc1 ZINC000027901968 563048323 /nfs/dbraw/zinc/04/83/23/563048323.db2.gz SCJLBSUVLVWJKA-ZQIUZPCESA-N 0 0 429.564 0.487 1 0 ICAFRN O=C([O-])[C@H](CNC(=O)c1ccc(CN2CC[NH2+]CC2)cc1)NS(=O)(=O)c1ccccc1 ZINC000027995072 563049088 /nfs/dbraw/zinc/04/90/88/563049088.db2.gz DJBVZZMODXEEJE-IBGZPJMESA-N 0 0 446.529 0.253 1 0 ICAFRN [NH3+]CCCCOc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000027995990 563049029 /nfs/dbraw/zinc/04/90/29/563049029.db2.gz WOXANKVQIDVKJN-SFHVURJKSA-N 0 0 435.502 0.966 1 0 ICAFRN NC(=[NH2+])NCC[C@@H]1CC(CCC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])=NO1 ZINC000028007083 563049480 /nfs/dbraw/zinc/04/94/80/563049480.db2.gz LBQALUUVLNZPOR-CVEARBPZSA-N 0 0 448.480 0.280 1 0 ICAFRN NC(=[NH2+])NCC[C@H]1CC(CCC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])=NO1 ZINC000028007087 563049496 /nfs/dbraw/zinc/04/94/96/563049496.db2.gz LBQALUUVLNZPOR-HOTGVXAUSA-N 0 0 448.480 0.280 1 0 ICAFRN NC(=[NH2+])NCCC1=NO[C@@H](CCC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])C1 ZINC000028008564 563049545 /nfs/dbraw/zinc/04/95/45/563049545.db2.gz MDHUXSMRPFWTRN-HOTGVXAUSA-N 0 0 448.480 0.280 1 0 ICAFRN NC(=[NH2+])NCCC1=NO[C@H](CCC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])C1 ZINC000028008568 563049539 /nfs/dbraw/zinc/04/95/39/563049539.db2.gz MDHUXSMRPFWTRN-CVEARBPZSA-N 0 0 448.480 0.280 1 0 ICAFRN NC(=[NH2+])NCCCC[C@@H]1CC(C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])=NO1 ZINC000028011755 563049697 /nfs/dbraw/zinc/04/96/97/563049697.db2.gz QOMCYSFIIXXFGS-ZBFHGGJFSA-N 0 0 448.480 0.280 1 0 ICAFRN NC(=[NH2+])NCCCC[C@H]1CC(C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])=NO1 ZINC000028011759 563049684 /nfs/dbraw/zinc/04/96/84/563049684.db2.gz QOMCYSFIIXXFGS-HOCLYGCPSA-N 0 0 448.480 0.280 1 0 ICAFRN CNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C ZINC000028012039 563049685 /nfs/dbraw/zinc/04/96/85/563049685.db2.gz DREGVYYDOGDEAY-CLWJZODNSA-N 0 0 442.601 0.706 1 0 ICAFRN NC(=[NH2+])NCCCCC1=NO[C@@H](C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])C1 ZINC000028019919 563050034 /nfs/dbraw/zinc/05/00/34/563050034.db2.gz WNZNRAZDYWKZAA-JKSUJKDBSA-N 0 0 448.480 0.280 1 0 ICAFRN NC(=[NH2+])NCCCCC1=NO[C@H](C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])C1 ZINC000028019922 563050080 /nfs/dbraw/zinc/05/00/80/563050080.db2.gz WNZNRAZDYWKZAA-HOTGVXAUSA-N 0 0 448.480 0.280 1 0 ICAFRN NC(=[NH2+])NCCCC1=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])C1 ZINC000028020873 563050055 /nfs/dbraw/zinc/05/00/55/563050055.db2.gz CWEAILOLJAZPMO-CVEARBPZSA-N 0 0 448.480 0.280 1 0 ICAFRN NC(=[NH2+])NCCCC1=NO[C@H](CC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])C1 ZINC000028020878 563050075 /nfs/dbraw/zinc/05/00/75/563050075.db2.gz CWEAILOLJAZPMO-HOTGVXAUSA-N 0 0 448.480 0.280 1 0 ICAFRN [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)[O-] ZINC000028089001 563050315 /nfs/dbraw/zinc/05/03/15/563050315.db2.gz PXCOVVURIHUFNG-IRXDYDNUSA-N 0 0 434.493 0.602 1 0 ICAFRN O=C(CNC(=O)c1cc2cc(Cl)ccc2[nH]1)N(CCO)C1CCS(=O)(=O)CC1 ZINC000028121988 563051118 /nfs/dbraw/zinc/05/11/18/563051118.db2.gz BGVDKZDGFMUNHF-UHFFFAOYSA-N 0 0 427.910 0.949 1 0 ICAFRN O[C@@H]1CO[C@@H]2[C@@H]1OC[C@@]21Nc2ccccc2[C@@]2(Nc3ccccc3)[C@H]1O[C@H]1[C@H](O)CO[C@H]12 ZINC000028133936 563051469 /nfs/dbraw/zinc/05/14/69/563051469.db2.gz LUHQLGJGQTUIAX-GCSKNXKRSA-N 0 0 438.480 0.844 1 0 ICAFRN C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O[C@@H]1O[C@@H](C(=O)[O-])C[C@@H](O)[C@@H]1O)[C@@H]3O5 ZINC000028224204 563051827 /nfs/dbraw/zinc/05/18/27/563051827.db2.gz CWMQXBPTKBKIND-BNXHQQNZSA-N 0 0 445.468 0.144 1 0 ICAFRN CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000028228047 563051801 /nfs/dbraw/zinc/05/18/01/563051801.db2.gz PLFHULVBMVWWBP-NIFZNCRKSA-N 0 0 430.571 0.178 1 0 ICAFRN CO[P@@]1(=O)OC[C@H]2O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]2O1 ZINC000028246899 563052259 /nfs/dbraw/zinc/05/22/59/563052259.db2.gz XMHMOPBDNAQNDJ-YUSKMRADSA-N 0 0 430.091 0.599 1 0 ICAFRN CO[P@]1(=O)OC[C@H]2O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]2O1 ZINC000028246906 563052225 /nfs/dbraw/zinc/05/22/25/563052225.db2.gz XMHMOPBDNAQNDJ-KDXKXDGGSA-N 0 0 430.091 0.599 1 0 ICAFRN COP(=O)(N[C@@H](CNC(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-])OC ZINC000028257918 563052379 /nfs/dbraw/zinc/05/23/79/563052379.db2.gz VEWSCWAQAWNFDD-JSGCOSHPSA-N 0 0 441.381 0.414 1 0 ICAFRN COP(=O)(N[C@H](CNC(=O)C[C@@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-])OC ZINC000028257925 563052354 /nfs/dbraw/zinc/05/23/54/563052354.db2.gz VEWSCWAQAWNFDD-GXTWGEPZSA-N 0 0 441.381 0.414 1 0 ICAFRN C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c1ncnc2N(O)C(=O)OCc1ccccc1 ZINC000028347010 563053039 /nfs/dbraw/zinc/05/30/39/563053039.db2.gz GXITWYVVXQZUGU-FXMYGGSYSA-N 0 0 431.405 0.360 1 0 ICAFRN O=C([O-])C[C@@H](NC(=O)C1CCN(C(=O)CCCNC2=[NH+]CCN2)CC1)c1cccnc1 ZINC000028378320 563053956 /nfs/dbraw/zinc/05/39/56/563053956.db2.gz ODBUGWRTYJJAGU-QGZVFWFLSA-N 0 0 430.509 0.281 1 0 in-vivo ICAFRN O=C([O-])C[C@H](NC(=O)C1CCN(C(=O)CCCNC2=[NH+]CCN2)CC1)c1cccnc1 ZINC000028378327 563053981 /nfs/dbraw/zinc/05/39/81/563053981.db2.gz ODBUGWRTYJJAGU-KRWDZBQOSA-N 0 0 430.509 0.281 1 0 in-vivo ICAFRN CNC(=O)COC(=O)[C@H](CCSC)NC(=S)Nc1ccc(S(N)(=O)=O)cc1 ZINC000028395126 563054541 /nfs/dbraw/zinc/05/45/41/563054541.db2.gz ILSUJVNJNRRPAI-LBPRGKRZSA-N 0 0 434.565 0.031 1 0 ICAFRN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2OC2Sc3ccccc3S2)c(=O)[nH]1 ZINC000028456964 563054825 /nfs/dbraw/zinc/05/48/25/563054825.db2.gz MFGQCPVLDJCJBF-VRMMETCMSA-N 0 0 435.487 0.519 1 0 ICAFRN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2OC2Sc3ccccc3S2)c(=O)[nH]1 ZINC000028456967 563054809 /nfs/dbraw/zinc/05/48/09/563054809.db2.gz MFGQCPVLDJCJBF-VFEKFORGSA-N 0 0 435.487 0.519 1 0 ICAFRN OC[C@@H]1O[C@@H](n2c(Br)nc(Br)c2Br)[C@@H](O)[C@@H]1O ZINC000028461124 563055083 /nfs/dbraw/zinc/05/50/83/563055083.db2.gz PFIVYLCJNNMZQJ-WDNCMPQFSA-N 0 0 436.882 0.782 1 0 ICAFRN OC[C@@H]1O[C@H](n2c(Br)nc(Br)c2Br)[C@@H](O)[C@@H]1O ZINC000028461128 563055051 /nfs/dbraw/zinc/05/50/51/563055051.db2.gz PFIVYLCJNNMZQJ-VIXJXRJBSA-N 0 0 436.882 0.782 1 0 ICAFRN O[C@H]1[C@H](n2cnc3c2ncnc3NC2CC2)O[C@H](/C=C/I)[C@H]1O ZINC000028571566 563059279 /nfs/dbraw/zinc/05/92/79/563059279.db2.gz XKOCFFYCXJBIQZ-ZLCKXLNDSA-N 0 0 429.218 0.969 1 0 ICAFRN OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc5c(c4)OCC5)c32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000028571806 563059370 /nfs/dbraw/zinc/05/93/70/563059370.db2.gz JIQDXQSGNNHQOD-DODNOZFWSA-N 0 0 427.453 0.872 1 0 ICAFRN Nc1nc(OCCc2cc3ccccc3[nH]2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000028634734 563059759 /nfs/dbraw/zinc/05/97/59/563059759.db2.gz VWETWISDPZSJHC-NVQRDWNXSA-N 0 0 426.433 0.123 1 0 in-vivo ICAFRN Nc1nc(OCCc2c[nH]c3ccc(F)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000028634982 563059742 /nfs/dbraw/zinc/05/97/42/563059742.db2.gz VEJNLHIDLOHNST-NVQRDWNXSA-N 0 0 444.423 0.262 1 0 in-vivo ICAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cn4cnc(C(=O)[C@@H]5CCC[NH2+]5)c4s3)[C@H](C)[C@H]12 ZINC000028640063 563060089 /nfs/dbraw/zinc/06/00/89/563060089.db2.gz HROHRMLRRMHIHZ-COJLNKHHSA-N 0 0 430.486 0.984 1 0 ICAFRN O=C(NCCN1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1F)c2=O ZINC000028641872 563060416 /nfs/dbraw/zinc/06/04/16/563060416.db2.gz KRAAMJNZQQCJSW-UHFFFAOYSA-N 0 0 426.448 0.939 1 0 ICAFRN O=C(NCCN1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1cccc(F)c1)c2=O ZINC000028641874 563060341 /nfs/dbraw/zinc/06/03/41/563060341.db2.gz MFLVBRNQRCQJGQ-UHFFFAOYSA-N 0 0 426.448 0.939 1 0 ICAFRN O=C(NCCN1CCOCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(F)cc1)c2=O ZINC000028642055 563060394 /nfs/dbraw/zinc/06/03/94/563060394.db2.gz JXEWFPXPEYRYSN-UHFFFAOYSA-N 0 0 426.448 0.939 1 0 ICAFRN COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCN3CCOCC3)ccc2c1=O ZINC000028642057 563060406 /nfs/dbraw/zinc/06/04/06/563060406.db2.gz XJPIZOBTVSJMIR-UHFFFAOYSA-N 0 0 438.484 0.809 1 0 ICAFRN COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCN4CCOCC4)ccc3c2=O)c1 ZINC000028642234 563060531 /nfs/dbraw/zinc/06/05/31/563060531.db2.gz YBVOPEUYKRXFGM-UHFFFAOYSA-N 0 0 438.484 0.809 1 0 ICAFRN COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCN4CCOCC4)ccc3c2=O)cc1 ZINC000028642235 563060521 /nfs/dbraw/zinc/06/05/21/563060521.db2.gz XVMNQRYLLNSPMM-UHFFFAOYSA-N 0 0 438.484 0.809 1 0 ICAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc(OC(F)(F)F)c2)[C@H](O)[C@@H]1O ZINC000028648054 563060962 /nfs/dbraw/zinc/06/09/62/563060962.db2.gz ALBYKURDWQZSOQ-LSCFUAHRSA-N 0 0 441.366 0.949 1 0 ICAFRN CC(=O)O[C@H]1O[C@H]([C@@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@H]1O ZINC000028652340 291310854 /nfs/dbraw/zinc/31/08/54/291310854.db2.gz ANCSMTDJGPZSRP-MGOVIWOVSA-N 0 0 430.409 0.453 1 0 biogenic,in-vitro ICAFRN O=C(CN1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)O[C@H]1O ZINC000028713425 563063094 /nfs/dbraw/zinc/06/30/94/563063094.db2.gz DXXBCUNHPRDBPM-IUKKYPGJSA-N 0 0 437.452 0.477 1 0 ICAFRN O=C(CN1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000028713426 563063043 /nfs/dbraw/zinc/06/30/43/563063043.db2.gz DXXBCUNHPRDBPM-BSRJHKFKSA-N 0 0 437.452 0.477 1 0 ICAFRN O=C(CN1CC=CC[C@H](NC(=O)c2cc3ccccc3s2)C1=O)N[C@H]1CC(=O)O[C@H]1O ZINC000028713427 563063045 /nfs/dbraw/zinc/06/30/45/563063045.db2.gz DOODRBLVSRYGPT-DGCWBMGLSA-N 0 0 443.481 0.538 1 0 ICAFRN O=C(CN1CC=CC[C@H](NC(=O)c2cc3ccccc3s2)C1=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000028713428 563063053 /nfs/dbraw/zinc/06/30/53/563063053.db2.gz DOODRBLVSRYGPT-RXSFTSLZSA-N 0 0 443.481 0.538 1 0 ICAFRN CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000028714533 563063330 /nfs/dbraw/zinc/06/33/30/563063330.db2.gz XUBVKHIPJRETSS-DKIMLUQUSA-N 0 0 432.521 0.278 1 0 ICAFRN Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCC[NH3+])C(=O)[O-])cc3)cnc2n1 ZINC000028763138 563063893 /nfs/dbraw/zinc/06/38/93/563063893.db2.gz WNGBWNCQSARWSJ-CYBMUJFWSA-N 0 0 425.453 0.118 1 0 ICAFRN CC1(C)O[C@H]2[C@@H]3OC(C(F)(F)F)(C(F)(F)F)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1 ZINC000028764255 563063989 /nfs/dbraw/zinc/06/39/89/563063989.db2.gz VIWKRZMYXBIVOT-JAKMQLQISA-N 0 0 447.306 0.689 1 0 ICAFRN CC(C)(C)OC(=O)/N=S1/O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 ZINC000028764303 563063939 /nfs/dbraw/zinc/06/39/39/563063939.db2.gz UCWKJHYBNHZGEL-LTIOPODTSA-N 0 0 444.484 0.436 1 0 ICAFRN CC(=O)Nc1nc(Cc2nnc(SCC3N=NC(=S)N3N)n2NC(C)=O)cs1 ZINC000028817002 563064631 /nfs/dbraw/zinc/06/46/31/563064631.db2.gz AGUVHZCGKBSCSC-UHFFFAOYSA-N 0 0 440.540 0.260 1 0 ICAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(-n2cccn2)nc3NC23CCC(CC2)C3)[C@H](O)[C@@H]1O ZINC000028817670 563064715 /nfs/dbraw/zinc/06/47/15/563064715.db2.gz WIEQHMVCAWHWJC-HRXWTSITSA-N 0 0 427.465 0.368 1 0 ICAFRN COC(=O)CNC(=O)[C@H](CCCCN1C(=O)C=CC1=O)NC(=O)OCc1ccccc1 ZINC000028818743 563065041 /nfs/dbraw/zinc/06/50/41/563065041.db2.gz DLCDKDTXCGDAAT-INIZCTEOSA-N 0 0 431.445 0.666 1 0 ICAFRN NC(=O)c1cn(C[C@@H](O)CO)c(=O)cc1Nc1ccc(I)cc1F ZINC000028821868 563065474 /nfs/dbraw/zinc/06/54/74/563065474.db2.gz RMEKMHWJIBLZQT-SECBINFHSA-N 0 0 447.204 0.788 1 0 ICAFRN NC(=O)c1cn(C[C@H](O)CO)c(=O)cc1Nc1ccc(I)cc1F ZINC000028821869 563065434 /nfs/dbraw/zinc/06/54/34/563065434.db2.gz RMEKMHWJIBLZQT-VIFPVBQESA-N 0 0 447.204 0.788 1 0 ICAFRN CC1=NC(=S)N[C@H](c2cccc(O)c2)C1C(=O)OCCOCCOCCOCCO ZINC000028827123 563066577 /nfs/dbraw/zinc/06/65/77/563066577.db2.gz CLCAHXLGXIDKFM-GOSISDBHSA-N 0 0 440.518 0.770 1 0 ICAFRN CC1=NC(=S)N[C@@H](c2cccc(O)c2)C1C(=O)OCCOCCOCCOCCO ZINC000028827124 563066578 /nfs/dbraw/zinc/06/65/78/563066578.db2.gz CLCAHXLGXIDKFM-SFHVURJKSA-N 0 0 440.518 0.770 1 0 ICAFRN Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NC34CC5CC(CC(C5)C3)C4)O2)c(=O)[nH]c1=O ZINC000028864552 563067155 /nfs/dbraw/zinc/06/71/55/563067155.db2.gz ZFASYKLQZUYTHE-GAFAZNFXSA-N 0 0 434.562 0.926 1 0 ICAFRN COc1ccc([C@H]2Cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C(=O)O2)cc1O ZINC000028901183 563069100 /nfs/dbraw/zinc/06/91/00/563069100.db2.gz VCSSIMKISKEQEO-IUTJQLAGSA-N 0 0 448.424 0.034 1 0 ICAFRN C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCC(N)=O)cs4)cc3c21 ZINC000028902354 563069081 /nfs/dbraw/zinc/06/90/81/563069081.db2.gz NYJFJHZAKVGOKW-MRVPVSSYSA-N 0 0 426.458 0.939 1 0 ICAFRN C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4nc(C(=O)NCC(N)=O)cs4)cc3c21 ZINC000028902359 563069112 /nfs/dbraw/zinc/06/91/12/563069112.db2.gz NYJFJHZAKVGOKW-QMMMGPOBSA-N 0 0 426.458 0.939 1 0 ICAFRN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NC(=O)[C@@H](O)CO)n[nH]c2-3)C(=O)O1 ZINC000028950293 563069477 /nfs/dbraw/zinc/06/94/77/563069477.db2.gz JIHASWBDMSDCQX-YOEHRIQHSA-N 0 0 443.460 0.318 1 0 ICAFRN CCCNC(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@](C)(O)[C@@H]1O ZINC000029040309 563071975 /nfs/dbraw/zinc/07/19/75/563071975.db2.gz ZGQWTKXFYWFENM-VYIFLUPWSA-N 0 0 436.469 0.173 1 0 ICAFRN CNC(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3N[C@@H]2CCOC2)[C@](C)(O)[C@@H]1O ZINC000029040317 563072022 /nfs/dbraw/zinc/07/20/22/563072022.db2.gz YBQQLLKWBSKWCA-HOUWJUEGSA-N 0 0 442.860 0.046 1 0 ICAFRN C[C@H]1C2C(=O)C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000029042131 563072130 /nfs/dbraw/zinc/07/21/30/563072130.db2.gz XAOOOVFRRCYNSK-GHYKFGOFSA-N 0 0 440.445 0.311 1 0 ICAFRN COC(=O)c1ccc(SCc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000029058807 563073605 /nfs/dbraw/zinc/07/36/05/563073605.db2.gz SCYDCGZFZJOPDE-GFOCRRMGSA-N 0 0 432.458 0.517 1 0 ICAFRN Nc1nc2ncc(CNc3ccc(C(=O)N[C@H](CCC[NH3+])C(=O)[O-])cc3)cc2c(=O)[nH]1 ZINC000029233945 563077026 /nfs/dbraw/zinc/07/70/26/563077026.db2.gz FIRGVUDFHCMKHF-OAHLLOKOSA-N 0 0 425.449 0.434 1 0 ICAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NC(=O)CCC2CCCC2)nc3N)[C@H](O)[C@@H]1O ZINC000029317172 563077701 /nfs/dbraw/zinc/07/77/01/563077701.db2.gz VNYJXPNVZRWZAF-QCUYGVNKSA-N 0 0 447.496 0.073 1 0 ICAFRN CCNc1nc(NC(=O)CC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000029319030 563077740 /nfs/dbraw/zinc/07/77/40/563077740.db2.gz PFZHYDAXUZUAEO-BGIGGGFGSA-N 0 0 434.497 0.779 1 0 ICAFRN Nc1nc(NC(=O)CCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000029319224 563077733 /nfs/dbraw/zinc/07/77/33/563077733.db2.gz VQXSQGWCUHTPSZ-BGIGGGFGSA-N 0 0 434.497 0.709 1 0 ICAFRN CCCCCOc1ccc(/C=C(\C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1O ZINC000029333557 563078183 /nfs/dbraw/zinc/07/81/83/563078183.db2.gz ZEGVONSJQMFGPU-BOLAHJDWSA-N 0 0 437.489 0.687 1 0 ICAFRN C/C(=C\c1ccc(OC2CCCC2)c(O)c1)C(=O)N[C@H]1[C@@H](O)[C@@H]2OCO[C@@H]2[C@H](O)[C@H]1O ZINC000029333849 563078169 /nfs/dbraw/zinc/07/81/69/563078169.db2.gz NILTWNUWKVVYTK-ZWAWJJHXSA-N 0 0 435.473 0.440 1 0 ICAFRN C/C(=C\c1ccc(Cc2ccccc2)c(O)c1)C(=O)N[C@H]1[C@@H](O)[C@@H]2OCO[C@@H]2[C@H](O)[C@H]1O ZINC000029335787 563078286 /nfs/dbraw/zinc/07/82/86/563078286.db2.gz NLNFXPWINCLZGS-HZRGKTLSSA-N 0 0 441.480 0.709 1 0 ICAFRN Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)NCCC(=O)NCc1ccc(Br)cc1 ZINC000029339832 563078348 /nfs/dbraw/zinc/07/83/48/563078348.db2.gz BAAYHIWYKKDWHJ-VOTSOKGWSA-N 0 0 435.278 0.970 1 0 ICAFRN CC(=O)OC[C@@H]1C[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000029341911 563078578 /nfs/dbraw/zinc/07/85/78/563078578.db2.gz HGMGCNDUOVUOLD-UMNHJUIQSA-N 0 0 436.202 0.587 1 0 ICAFRN CC(=O)OC[C@@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O ZINC000029341916 563078535 /nfs/dbraw/zinc/07/85/35/563078535.db2.gz HGMGCNDUOVUOLD-NHCYSSNCSA-N 0 0 436.202 0.587 1 0 ICAFRN CC(C)[C@@H]([NH3+])C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@@H]2[C@H]1C ZINC000029408231 563079749 /nfs/dbraw/zinc/07/97/49/563079749.db2.gz AFIMUUSGRZSMCR-HRJXPNSYSA-N 0 0 441.550 0.130 1 0 ICAFRN CC(C)[C@@H]([NH3+])C(=O)NC[C@H]1OCC[C@H]1SC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C ZINC000029408236 563079720 /nfs/dbraw/zinc/07/97/20/563079720.db2.gz AFIMUUSGRZSMCR-GTJZFRISSA-N 0 0 441.550 0.130 1 0 ICAFRN COc1cc2nc(N3CCN(c4nc(OC)nc(OC)n4)CC3)nc(N)c2cc1OC ZINC000029474966 563080850 /nfs/dbraw/zinc/08/08/50/563080850.db2.gz OBUPUGSJPRLUPW-UHFFFAOYSA-N 0 0 428.453 0.758 1 0 ICAFRN COCCN(CCOC)[C@@H](CN1CCOCC1)C(=O)Oc1c(OC)cccc1OC ZINC000029565692 563082569 /nfs/dbraw/zinc/08/25/69/563082569.db2.gz LQDKTSMSKPGFJK-KRWDZBQOSA-N 0 0 426.510 0.905 1 0 ICAFRN COCCN(CCOC)[C@H](CN1CCOCC1)C(=O)Oc1c(OC)cccc1OC ZINC000029565695 563082560 /nfs/dbraw/zinc/08/25/60/563082560.db2.gz LQDKTSMSKPGFJK-QGZVFWFLSA-N 0 0 426.510 0.905 1 0 ICAFRN CC(=O)O[C@@H]1[C@@H](OC(C)=O)C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@@H]1OC(C)=O)OCO4 ZINC000031820174 563083540 /nfs/dbraw/zinc/08/35/40/563083540.db2.gz OCBMVGCBTMVZEP-LZBRWLDZSA-N 0 0 433.369 0.425 1 0 ICAFRN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncc(-c3ccc(-c4ccccc4)cc3)nc12 ZINC000031870791 563083610 /nfs/dbraw/zinc/08/36/10/563083610.db2.gz ROBMVFWDYLGFQA-NSAZKJPHSA-N 0 0 448.435 0.838 1 0 ICAFRN Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncc(-c3ccc(-c4ccccc4)cc3)nc12 ZINC000031870793 563083590 /nfs/dbraw/zinc/08/35/90/563083590.db2.gz ATCVFVUEODILGB-NSAZKJPHSA-N 0 0 447.451 0.714 1 0 ICAFRN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2nc(-c3ccc(-c4ccccc4)cc3)cnc12 ZINC000031870795 563083631 /nfs/dbraw/zinc/08/36/31/563083631.db2.gz IUMAVLBFWDFTEU-NSAZKJPHSA-N 0 0 448.435 0.838 1 0 ICAFRN CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CO)CCCO)cc1 ZINC000031896919 563083710 /nfs/dbraw/zinc/08/37/10/563083710.db2.gz JDUUTIHWTHNTIA-CYBMUJFWSA-N 0 0 426.481 0.084 1 0 ICAFRN CC(C)OC(=O)[C@@H](N)CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000032138268 563084102 /nfs/dbraw/zinc/08/41/02/563084102.db2.gz CUISBYJUBBRLGB-BAHXQUAYSA-N 0 0 425.511 0.035 1 0 ICAFRN CC(C)OC(=O)[C@H](N)CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000032138269 563084138 /nfs/dbraw/zinc/08/41/38/563084138.db2.gz CUISBYJUBBRLGB-CVXDVXMKSA-N 0 0 425.511 0.035 1 0 ICAFRN CCCCOC(=O)[C@@H](N)CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000032138270 563084085 /nfs/dbraw/zinc/08/40/85/563084085.db2.gz JCFQTIAYCAHJJR-BHDXSGHGSA-N 0 0 439.538 0.427 1 0 ICAFRN CCCCOC(=O)[C@H](N)CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000032138271 563084100 /nfs/dbraw/zinc/08/41/00/563084100.db2.gz JCFQTIAYCAHJJR-VFCJXBEMSA-N 0 0 439.538 0.427 1 0 ICAFRN C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)[C@@H](C)CC)[C@H](OC(=O)[C@H](C)CC)[C@@H]1O ZINC000032303218 560089238 /nfs/dbraw/zinc/08/92/38/560089238.db2.gz AYEJNUCPRPFJIX-CUYALOIQSA-N 0 0 430.494 0.877 1 0 biogenic ICAFRN OC[C@H]1O[C@@H](n2c(Br)nc(Br)c2Br)[C@H](O)[C@@H]1O ZINC000033505278 563084503 /nfs/dbraw/zinc/08/45/03/563084503.db2.gz PFIVYLCJNNMZQJ-WVQVIYPNSA-N 0 0 436.882 0.782 1 0 ICAFRN OC[C@H]1O[C@@H](n2c(Br)nc(Br)c2Br)[C@H](O)[C@H]1O ZINC000033505281 563084514 /nfs/dbraw/zinc/08/45/14/563084514.db2.gz PFIVYLCJNNMZQJ-PAMHENJLSA-N 0 0 436.882 0.782 1 0 ICAFRN C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1ncnc2N(O)C(=O)OCc1ccccc1 ZINC000033816079 563084667 /nfs/dbraw/zinc/08/46/67/563084667.db2.gz GXITWYVVXQZUGU-KJMSJTNLSA-N 0 0 431.405 0.360 1 0 ICAFRN COc1ccc2c(c1)occ(-c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)c2=O ZINC000033832019 291314669 /nfs/dbraw/zinc/31/46/69/291314669.db2.gz YAYJWUXAGVZHGX-MIUGBVLSSA-N 0 0 430.409 0.647 1 0 biogenic,in-vitro ICAFRN OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O ZINC000033832361 563084882 /nfs/dbraw/zinc/08/48/82/563084882.db2.gz VGSYCWGXBYZLLE-LYWOFXEGSA-N 0 0 446.408 0.204 1 0 ICAFRN OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O ZINC000033832362 563084881 /nfs/dbraw/zinc/08/48/81/563084881.db2.gz VGSYCWGXBYZLLE-WFFYVNQPSA-N 0 0 446.408 0.204 1 0 biogenic,in-vitro ICAFRN OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O ZINC000033832363 563084871 /nfs/dbraw/zinc/08/48/71/563084871.db2.gz VGSYCWGXBYZLLE-YCVWINRTSA-N 0 0 446.408 0.204 1 0 ICAFRN COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000033832511 291314290 /nfs/dbraw/zinc/31/42/90/291314290.db2.gz DGLBFMRIIDZOJI-QKYBYQKWSA-N 0 0 430.409 0.647 1 0 biogenic,in-vitro ICAFRN Cc1cnc(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCCON=C(N)N ZINC000033970366 563085145 /nfs/dbraw/zinc/08/51/45/563085145.db2.gz DUSCVKVQRZKLMM-UHFFFAOYSA-N 0 0 427.509 0.226 1 0 ICAFRN Cc1cnc(NCCc2cccc3ccccc32)c(=O)n1CC(=O)NCCON=C(N)N ZINC000034047485 563085420 /nfs/dbraw/zinc/08/54/20/563085420.db2.gz PALUIMPWPYLQAY-UHFFFAOYSA-N 0 0 437.504 0.890 1 0 ICAFRN NC(=O)[C@H](Cc1ccc(C2=CC(=O)[N-]S2(=O)=O)cc1)NC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000034636818 563086682 /nfs/dbraw/zinc/08/66/82/563086682.db2.gz WCFSRDICJNIOMV-IRXDYDNUSA-N 0 0 442.497 0.410 1 0 ICAFRN NS(=O)(=O)c1cc(S(N)(=O)=O)c(NSC(=S)N2CCOCC2)cc1Cl ZINC000034717885 563087118 /nfs/dbraw/zinc/08/71/18/563087118.db2.gz IGUSPASPSULBFG-UHFFFAOYSA-N 0 0 446.985 0.312 1 0 ICAFRN OC[C@@H]1O[C@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@@H](O)[C@H](O)[C@@H]1O ZINC000034954926 527600319 /nfs/dbraw/zinc/60/03/19/527600319.db2.gz VGSYCWGXBYZLLE-GVBNFKNSSA-N 0 0 446.408 0.204 1 0 in-man ICAFRN OC[C@@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@@H](O)[C@H](O)[C@@H]1O ZINC000034954927 527600470 /nfs/dbraw/zinc/60/04/70/527600470.db2.gz VGSYCWGXBYZLLE-QGNOEKRZSA-N 0 0 446.408 0.204 1 0 in-man ICAFRN CC(=O)OC[C@H]1O[C@@H](Oc2cc(COC(=O)c3ccccc3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000035034298 563089026 /nfs/dbraw/zinc/08/90/26/563089026.db2.gz FUCUESRRBJSDMA-OUUKCGNVSA-N 0 0 448.424 0.499 1 0 ICAFRN O=C(/C=C/c1ccc(O)cc1)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000035050049 563089109 /nfs/dbraw/zinc/08/91/09/563089109.db2.gz VYZFHELHXQAGAS-BICKXTPRSA-N 0 0 432.425 0.328 1 0 ICAFRN CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@]1(SC)CC3=COC=C[C@H](O)[C@H]3N1C2=O ZINC000035066245 563089172 /nfs/dbraw/zinc/08/91/72/563089172.db2.gz AVDUYOJPBSBNCQ-PSJNWGMYSA-N 0 0 434.539 0.966 1 0 ICAFRN COc1cccc(N2CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCCc3cccs3)CC2)c1 ZINC000035827453 563090119 /nfs/dbraw/zinc/09/01/19/563090119.db2.gz CXOLUGYAQQDOJN-RTBURBONSA-N 0 0 433.530 0.486 1 0 ICAFRN Nc1ncnc2c1nc(NCc1ccc(-c3ccccn3)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000035920949 563090406 /nfs/dbraw/zinc/09/04/06/563090406.db2.gz JROHPLSDNYWYPR-QTQZEZTPSA-N 0 0 449.471 0.694 1 0 ICAFRN NS(=O)(=O)Oc1cccc(C(c2cccc(OS(N)(=O)=O)c2)n2cncn2)c1 ZINC000035933675 563090441 /nfs/dbraw/zinc/09/04/41/563090441.db2.gz ISQXIINUBJLKNH-UHFFFAOYSA-N 0 0 425.448 0.080 1 0 ICAFRN N=C(N)c1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])on1 ZINC000036107690 563091025 /nfs/dbraw/zinc/09/10/25/563091025.db2.gz UAZBOTICNAQWNV-SJORKVTESA-N 0 0 446.508 0.355 1 0 ICAFRN N=C(N)c1coc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])n1 ZINC000036107704 563091099 /nfs/dbraw/zinc/09/10/99/563091099.db2.gz HFISHYMDWBDRMJ-ZBFHGGJFSA-N 0 0 446.508 0.355 1 0 ICAFRN N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])o1 ZINC000036107715 563091022 /nfs/dbraw/zinc/09/10/22/563091022.db2.gz LEQUHZVYDXGDIT-SJORKVTESA-N 0 0 445.520 0.960 1 0 ICAFRN C[C@@H](NCC(=O)[O-])C(=O)NC1(C(=O)NCc2ccc(C(N)=[NH2+])cc2)Cc2ccccc2C1 ZINC000036179039 563091677 /nfs/dbraw/zinc/09/16/77/563091677.db2.gz ZLWKYTCVHLWEOJ-CQSZACIVSA-N 0 0 437.500 0.303 1 0 ICAFRN Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](NC(=O)CCCCc2ccccc2)[C@H]1O ZINC000036273311 563092473 /nfs/dbraw/zinc/09/24/73/563092473.db2.gz UJEDGPKFDAGKNP-XYPVVTQSSA-N 0 0 426.477 0.557 1 0 ICAFRN Nc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)ccn1 ZINC000036382857 563094139 /nfs/dbraw/zinc/09/41/39/563094139.db2.gz WQOAEWVJTUZYTQ-UHFFFAOYSA-N 0 0 440.503 0.130 1 0 ICAFRN CC(C)(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000036418584 563095252 /nfs/dbraw/zinc/09/52/52/563095252.db2.gz RGQDCOOFCFXCEU-UOYPZJKHSA-N 0 0 440.526 0.191 1 0 ICAFRN COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)oc(=O)cc2-c1ccc(O)cc1 ZINC000036471304 291313383 /nfs/dbraw/zinc/31/33/83/291313383.db2.gz RHQMMFRZBGVKSM-RECXWPGBSA-N 0 0 446.408 0.353 1 0 biogenic,in-vitro ICAFRN COc1cc(-c2ccccc2OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1O ZINC000036472409 563095417 /nfs/dbraw/zinc/09/54/17/563095417.db2.gz YGNDHZPKLQTLBF-LOYVVIFBSA-N 0 0 438.429 0.264 1 0 ICAFRN C/C(=C\c1cc(F)c(OCCCF)cc1F)C(=O)N[C@H]1[C@@H](O)[C@@H]2OCO[C@@H]2[C@H](O)[C@H]1O ZINC000036472683 563095428 /nfs/dbraw/zinc/09/54/28/563095428.db2.gz YMTBLRKJBAIJGY-LGDOHFIQSA-N 0 0 447.406 0.429 1 0 ICAFRN COc1cc(OC)cc([C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)c2ccccc2)c1 ZINC000038210413 563096977 /nfs/dbraw/zinc/09/69/77/563096977.db2.gz CCGODXURPZCVAL-CJJLBDBPSA-N 0 0 436.457 0.295 1 0 ICAFRN COc1cc(OC)cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)c2ccccc2)c1 ZINC000038210414 563096981 /nfs/dbraw/zinc/09/69/81/563096981.db2.gz CCGODXURPZCVAL-VTINZAFFSA-N 0 0 436.457 0.295 1 0 ICAFRN COc1cc(OC)cc([C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)c2ccccc2)c1 ZINC000038210415 563096947 /nfs/dbraw/zinc/09/69/47/563096947.db2.gz CCGODXURPZCVAL-CSGHFTSRSA-N 0 0 436.457 0.295 1 0 ICAFRN COc1cc(OC)cc([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)c2ccccc2)c1 ZINC000038210416 563096921 /nfs/dbraw/zinc/09/69/21/563096921.db2.gz CCGODXURPZCVAL-RPJGENGRSA-N 0 0 436.457 0.295 1 0 ICAFRN NC(=O)[C@H](Cc1ccc([C@@H]2CC(=O)[N-]S2(=O)=O)cc1)NC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000038216813 563097061 /nfs/dbraw/zinc/09/70/61/563097061.db2.gz HVAGYPIRUYTKKS-BZSNNMDCSA-N 0 0 444.513 0.500 1 0 ICAFRN NC(=O)[C@H](Cc1ccc([C@H]2CC(=O)[N-]S2(=O)=O)cc1)NC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000038216814 563097072 /nfs/dbraw/zinc/09/70/72/563097072.db2.gz HVAGYPIRUYTKKS-OKZBNKHCSA-N 0 0 444.513 0.500 1 0 ICAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@H]2CCC[C@H]2OCc2ccccc2)[C@H](O)[C@@H]1O ZINC000038240046 563097174 /nfs/dbraw/zinc/09/71/74/563097174.db2.gz XSVRBMOJKPAIJX-CDQYMSJRSA-N 0 0 441.488 0.988 1 0 ICAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H]2CCC[C@H]2OCc2ccccc2)[C@H](O)[C@@H]1O ZINC000038240048 563097122 /nfs/dbraw/zinc/09/71/22/563097122.db2.gz XSVRBMOJKPAIJX-NKYRPOHVSA-N 0 0 441.488 0.988 1 0 ICAFRN CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000038281040 563097335 /nfs/dbraw/zinc/09/73/35/563097335.db2.gz LRLGTRVNQMXETN-YRGUDCOPSA-N 0 0 440.526 0.193 1 0 ICAFRN O[C@H]1[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)O[C@H](CSc2ncccn2)[C@H]1O ZINC000038398973 563097583 /nfs/dbraw/zinc/09/75/83/563097583.db2.gz NFGONGUAEYZABN-RSUGUSAISA-N 0 0 431.478 0.229 1 0 ICAFRN O[C@@H]1[C@H](O)[C@@H](CSc2ncccn2)O[C@@H]1n1cnc2c1ncnc2N[C@@H]1CCOC1 ZINC000038398974 563097597 /nfs/dbraw/zinc/09/75/97/563097597.db2.gz NFGONGUAEYZABN-YAQWBVNKSA-N 0 0 431.478 0.229 1 0 ICAFRN COCCCNC(=O)c1nc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cnc1N ZINC000038431916 563097736 /nfs/dbraw/zinc/09/77/36/563097736.db2.gz YVGRIAWEROZMPD-UHFFFAOYSA-N 0 0 448.549 0.428 1 0 in-vitro ICAFRN O[C@H]1[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)O[C@H](CSc2ccccn2)[C@H]1O ZINC000038450192 563097792 /nfs/dbraw/zinc/09/77/92/563097792.db2.gz XRCPFVLMWWSWRO-JCQVVMGJSA-N 0 0 430.490 0.834 1 0 ICAFRN O[C@@H]1[C@H](O)[C@@H](CSc2ccccn2)O[C@@H]1n1cnc2c1ncnc2N[C@@H]1CCOC1 ZINC000038450193 563097782 /nfs/dbraw/zinc/09/77/82/563097782.db2.gz XRCPFVLMWWSWRO-QSZQBFGUSA-N 0 0 430.490 0.834 1 0 ICAFRN Cn1ccnc1SC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000038450417 563097786 /nfs/dbraw/zinc/09/77/86/563097786.db2.gz MUQDCKYJVFVKKT-RSUGUSAISA-N 0 0 433.494 0.172 1 0 ICAFRN Cn1ccnc1SC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000038450418 563097739 /nfs/dbraw/zinc/09/77/39/563097739.db2.gz MUQDCKYJVFVKKT-YAQWBVNKSA-N 0 0 433.494 0.172 1 0 ICAFRN Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000038580974 563098057 /nfs/dbraw/zinc/09/80/57/563098057.db2.gz WXXZYGGNHUPPNF-IDTAVKCVSA-N 0 0 425.854 0.118 1 0 ICAFRN COCCNC(=O)c1nc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cnc1N ZINC000038659926 563098172 /nfs/dbraw/zinc/09/81/72/563098172.db2.gz UGPIRDVEWKQIDA-UHFFFAOYSA-N 0 0 434.522 0.038 1 0 ICAFRN CC(=O)Nc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1 ZINC000038732505 563098147 /nfs/dbraw/zinc/09/81/47/563098147.db2.gz JHPKNOZPWYBORM-UVPIGPOJSA-N 0 0 435.477 0.261 1 0 ICAFRN O[C@H]1[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)O[C@H](COc2ccccc2F)[C@H]1O ZINC000038839763 563098400 /nfs/dbraw/zinc/09/84/00/563098400.db2.gz QBYBDGUWZNPYIU-SEYPNCJNSA-N 0 0 431.424 0.864 1 0 ICAFRN CCCCCCOC(=O)CC[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O ZINC000038907636 563098497 /nfs/dbraw/zinc/09/84/97/563098497.db2.gz FKGAOWXOLNDMSN-XHSDSOJGSA-N 0 0 438.525 0.130 1 0 ICAFRN COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)ccc1O ZINC000038992159 563098589 /nfs/dbraw/zinc/09/85/89/563098589.db2.gz RSHRXECKTMWGSX-MIUGBVLSSA-N 0 0 446.408 0.353 1 0 ICAFRN O=C1c2ccccc2C(=O)N1[C@@H]1CCC(=O)N(CSC(=S)NN2CCOCC2)C1=O ZINC000040392816 563100052 /nfs/dbraw/zinc/10/00/52/563100052.db2.gz JISOZQPVNQYROJ-CQSZACIVSA-N 0 0 448.526 0.613 1 0 ICAFRN O=C1c2ccccc2C(=O)N1[C@H]1CCC(=O)N(CSC(=S)NN2CCOCC2)C1=O ZINC000040392817 563100002 /nfs/dbraw/zinc/10/00/02/563100002.db2.gz JISOZQPVNQYROJ-AWEZNQCLSA-N 0 0 448.526 0.613 1 0 ICAFRN Nn1c(=O)c(Cc2ccccc2)nnc1SCC(=O)c1c([O-])[o+]nn1-c1ccccc1 ZINC000040393527 563100190 /nfs/dbraw/zinc/10/01/90/563100190.db2.gz RAQTXLRZWSFQHS-UHFFFAOYSA-O 0 0 437.461 0.888 1 0 ICAFRN CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1ccc(N)cc1 ZINC000040402292 563101032 /nfs/dbraw/zinc/10/10/32/563101032.db2.gz XTLYBZCPCSUVAU-UHFFFAOYSA-N 0 0 442.469 0.496 1 0 ICAFRN O=C(Nc1ncnc2c1ncn2Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)nn1)c1ccccc1 ZINC000040408245 563101504 /nfs/dbraw/zinc/10/15/04/563101504.db2.gz UFOJQWZJMOSCEP-ARFHVFGLSA-N 0 0 436.432 0.359 1 0 ICAFRN CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1ccccc1N ZINC000040413662 563101934 /nfs/dbraw/zinc/10/19/34/563101934.db2.gz ZDCMTSPAWXDYFY-UHFFFAOYSA-N 0 0 442.469 0.496 1 0 ICAFRN COc1ccc2c(c1)[nH]c(=O)n2CC(=O)Nc1ccc2c(c1)C[C@]1(C2)C(=O)NC(=O)N1C ZINC000040422228 563102437 /nfs/dbraw/zinc/10/24/37/563102437.db2.gz XXORBJICMTTYQU-JOCHJYFZSA-N 0 0 435.440 0.996 1 0 ICAFRN OC[C@@H]1O[C@H](n2cnc3c2ncnc3NCc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H]1O ZINC000040423979 563102865 /nfs/dbraw/zinc/10/28/65/563102865.db2.gz SSQVUUSLAFSAAE-MJFSBKNWSA-N 0 0 441.366 0.949 1 0 ICAFRN OC[C@@H]1O[C@@H](n2c(Br)nc(Br)c2Br)[C@@H](O)[C@H]1O ZINC000040538146 563104517 /nfs/dbraw/zinc/10/45/17/563104517.db2.gz PFIVYLCJNNMZQJ-PBGVKQQHSA-N 0 0 436.882 0.782 1 0 ICAFRN Nc1ccn([C@@H]2O[C@H](CO[P@@]3(=O)OCC[C@H](c4ccncc4)O3)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000040575429 563105234 /nfs/dbraw/zinc/10/52/34/563105234.db2.gz HOAHIHGOMCBTFW-OZFVDZFMSA-N 0 0 440.349 0.143 1 0 ICAFRN NC(=[NH2+])NCCC[C@H](NC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)[O-] ZINC000040576232 563105294 /nfs/dbraw/zinc/10/52/94/563105294.db2.gz HQMZMZNXXOLOCH-IIFATDLDSA-N 0 0 436.557 0.867 1 0 ICAFRN Nc1ccn([C@@H]2O[C@H](CO[P@@]3(=O)OCC[C@H](c4cccnc4)O3)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000040576807 563105392 /nfs/dbraw/zinc/10/53/92/563105392.db2.gz OWHDGNHMGHJMBW-OZFVDZFMSA-N 0 0 440.349 0.143 1 0 ICAFRN Nc1ccn([C@@H]2O[C@H](CO[P@]3(=O)OCC[C@H](c4cccnc4)O3)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000040576811 563105376 /nfs/dbraw/zinc/10/53/76/563105376.db2.gz OWHDGNHMGHJMBW-VMRWEBHKSA-N 0 0 440.349 0.143 1 0 ICAFRN C[C@]12C[C@H](O)[C@@]3(F)[C@H](C[C@H](Cl)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H](O)[C@]2(O)C(=O)CO ZINC000040698499 563105947 /nfs/dbraw/zinc/10/59/47/563105947.db2.gz KXRDTJYIVXRJRO-BLZDDDFLSA-N 0 0 428.884 0.838 1 0 ICAFRN CNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C ZINC000040747078 563106131 /nfs/dbraw/zinc/10/61/31/563106131.db2.gz DREGVYYDOGDEAY-OGNFBWPZSA-N 0 0 442.601 0.706 1 0 ICAFRN CNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C ZINC000040747080 563106116 /nfs/dbraw/zinc/10/61/16/563106116.db2.gz DREGVYYDOGDEAY-PFRQMTDMSA-N 0 0 442.601 0.706 1 0 ICAFRN NC(=O)[C@H](Cc1ccccc1)NC(=O)n1c2ccccc2n(CCN2CCOCC2)c1=O ZINC000040828540 563107041 /nfs/dbraw/zinc/10/70/41/563107041.db2.gz YUQAJROLQKJTSN-SFHVURJKSA-N 0 0 437.500 0.790 1 0 ICAFRN CCCC(=O)O[C@H]1O[C@H](CO)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@@H]1NC(C)=O ZINC000040833767 563107080 /nfs/dbraw/zinc/10/70/80/563107080.db2.gz JBGYCCVTZQKFPI-WNTFAFMFSA-N 0 0 431.482 0.975 1 0 ICAFRN CCCC(=O)O[C@H]1[C@H](OC(=O)CCC)[C@@H](CO)O[C@@H](OC(=O)CCC)[C@H]1NC(C)=O ZINC000040833769 563107057 /nfs/dbraw/zinc/10/70/57/563107057.db2.gz JBGYCCVTZQKFPI-VUCAUUSGSA-N 0 0 431.482 0.975 1 0 ICAFRN CCCC(=O)OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC ZINC000040860042 563107931 /nfs/dbraw/zinc/10/79/31/563107931.db2.gz DTPHGSQWPXFANX-NVAYWJMMSA-N 0 0 431.482 0.975 1 0 ICAFRN CCCC(=O)OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC ZINC000040860044 563107915 /nfs/dbraw/zinc/10/79/15/563107915.db2.gz DTPHGSQWPXFANX-OJRASUONSA-N 0 0 431.482 0.975 1 0 ICAFRN CN(C)C(=O)[C@@H](c1ccc(C2=CN3N=CN[C@@H]3C=C2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000040861119 563107977 /nfs/dbraw/zinc/10/79/77/563107977.db2.gz IMGVBNUGILZVLF-MUGJNUQGSA-N 0 0 426.496 0.841 1 0 ICAFRN CN(C)C(=O)[C@@H](c1ccc(C2=CN3N=CN[C@H]3C=C2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 ZINC000040861121 563107989 /nfs/dbraw/zinc/10/79/89/563107989.db2.gz IMGVBNUGILZVLF-YRPNKDGESA-N 0 0 426.496 0.841 1 0 ICAFRN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4nc(N)[nH+]c(N)n4)CC3)cc21 ZINC000040866249 563108781 /nfs/dbraw/zinc/10/87/81/563108781.db2.gz YHGAZOKTGTXGQB-UHFFFAOYSA-N 0 0 428.428 0.535 1 0 ICAFRN COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c12 ZINC000040873325 563109178 /nfs/dbraw/zinc/10/91/78/563109178.db2.gz FODVPXDSRQJMQU-MIUGBVLSSA-N 0 0 446.408 0.353 1 0 ICAFRN COc1cccc2c1[nH]c(=O)n2CC(=O)Nc1ccc2c(c1)C[C@]1(C2)C(=O)NC(=O)N1C ZINC000040891562 563109849 /nfs/dbraw/zinc/10/98/49/563109849.db2.gz DGMFQFKGYGSDTA-JOCHJYFZSA-N 0 0 435.440 0.996 1 0 ICAFRN COc1cc(C(C)=O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000040891868 563109992 /nfs/dbraw/zinc/10/99/92/563109992.db2.gz RAVXJUVWDPLEKN-OUUKCGNVSA-N 0 0 448.424 0.647 1 0 ICAFRN CC1(C)O[C@@H]2[C@@H](Cn3cc(COc4ccccc4)nn3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1 ZINC000040892906 563110123 /nfs/dbraw/zinc/11/01/23/563110123.db2.gz OESJHTQXHHYUQP-NXWXRZEISA-N 0 0 441.444 0.825 1 0 ICAFRN Nc1nc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)nc(N)[nH+]1 ZINC000040894930 563110313 /nfs/dbraw/zinc/11/03/13/563110313.db2.gz BUWUBQYEFPNRJA-UHFFFAOYSA-N 0 0 440.439 0.850 1 0 ICAFRN Nc1ncnc2c1nc(NCc1ccc(Cl)c(Cl)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000040913495 563111117 /nfs/dbraw/zinc/11/11/17/563111117.db2.gz VBJKVZXRYLCYGQ-XNIJJKJLSA-N 0 0 441.275 0.939 1 0 in-vivo ICAFRN Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2cccc(N)c2)c(=O)[nH]c1=O ZINC000040916860 563111451 /nfs/dbraw/zinc/11/14/51/563111451.db2.gz YESOGVGCCGNPSJ-UHFFFAOYSA-N 0 0 438.506 0.665 1 0 ICAFRN Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2ccc(N)cc2)c(=O)[nH]c1=O ZINC000040917205 563111535 /nfs/dbraw/zinc/11/15/35/563111535.db2.gz ACRDKGKPOQZNDY-UHFFFAOYSA-N 0 0 438.506 0.665 1 0 ICAFRN Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2ccccc2N)c(=O)[nH]c1=O ZINC000040917915 563111642 /nfs/dbraw/zinc/11/16/42/563111642.db2.gz LWBNMRKVXSWUDV-UHFFFAOYSA-N 0 0 438.506 0.665 1 0 ICAFRN CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1cccc(N)c1 ZINC000040918736 563111860 /nfs/dbraw/zinc/11/18/60/563111860.db2.gz UPJZLRCQINCPSA-UHFFFAOYSA-N 0 0 442.469 0.496 1 0 ICAFRN COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)c1 ZINC000040918996 563112053 /nfs/dbraw/zinc/11/20/53/563112053.db2.gz NTMBWMBWUUMBLE-JHMKDJTOSA-N 0 0 448.424 0.309 1 0 ICAFRN CS(=O)(=O)N(c1nc2ccccc2n2c1nn(-c1ccccc1)c2=O)S(C)(=O)=O ZINC000040940495 563113570 /nfs/dbraw/zinc/11/35/70/563113570.db2.gz BPGHJNHOHZMYDJ-UHFFFAOYSA-N 0 0 433.471 0.759 1 0 ICAFRN COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOCCCO ZINC000040951710 563113998 /nfs/dbraw/zinc/11/39/98/563113998.db2.gz IWHDVMRBFYDDAU-HNNXBMFYSA-N 0 0 440.518 0.805 1 0 ICAFRN CCCC(=O)OC[C@H]1O[C@@H](O)[C@@H](NC(C)=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC ZINC000040951764 563113988 /nfs/dbraw/zinc/11/39/88/563113988.db2.gz DTPHGSQWPXFANX-WNTFAFMFSA-N 0 0 431.482 0.975 1 0 ICAFRN CCCC(=O)OC[C@H]1O[C@H](O)[C@@H](NC(C)=O)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC ZINC000040951766 563114016 /nfs/dbraw/zinc/11/40/16/563114016.db2.gz DTPHGSQWPXFANX-VUCAUUSGSA-N 0 0 431.482 0.975 1 0 ICAFRN CC(=O)N1CCN(C)[C@@](C)(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1 ZINC000043013257 563116645 /nfs/dbraw/zinc/11/66/45/563116645.db2.gz NFEPQYVYHPMREC-OAQYLSRUSA-N 0 0 431.468 0.564 1 0 ICAFRN CC(=O)N1CCN(C)[C@](C)(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1 ZINC000043013259 563116661 /nfs/dbraw/zinc/11/66/61/563116661.db2.gz NFEPQYVYHPMREC-NRFANRHFSA-N 0 0 431.468 0.564 1 0 ICAFRN NC(=[NH2+])c1ccc(CNC(=O)CN2c3ccccc3SC[C@@H](NCC(=O)[O-])C2=O)cc1 ZINC000043062516 563117716 /nfs/dbraw/zinc/11/77/16/563117716.db2.gz QFJSGCOSQSIDNM-OAHLLOKOSA-N 0 0 441.513 0.769 1 0 ICAFRN C[C@H](N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OC(C)(C)C ZINC000043066423 563117917 /nfs/dbraw/zinc/11/79/17/563117917.db2.gz IFAVHNWYRYOQAU-KACRJFBHSA-N 0 0 446.397 0.317 1 0 ICAFRN C[C@H](N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OC(C)(C)C ZINC000043066430 563117926 /nfs/dbraw/zinc/11/79/26/563117926.db2.gz IFAVHNWYRYOQAU-UDWGAGBNSA-N 0 0 446.397 0.317 1 0 ICAFRN CCC[C@H](N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OCC ZINC000043078722 563118492 /nfs/dbraw/zinc/11/84/92/563118492.db2.gz ZDPVBUKGBIHSQW-JIAVMQJNSA-N 0 0 446.397 0.319 1 0 ICAFRN CCC[C@H](N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1)C(=O)OCC ZINC000043078726 563118454 /nfs/dbraw/zinc/11/84/54/563118454.db2.gz ZDPVBUKGBIHSQW-FDIYLBEWSA-N 0 0 446.397 0.319 1 0 ICAFRN CCCCOC(=O)[C@H](C)N[P@@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043120612 563118922 /nfs/dbraw/zinc/11/89/22/563118922.db2.gz AAPCWRMVHHYIAS-JIAVMQJNSA-N 0 0 446.397 0.319 1 0 ICAFRN CCCCOC(=O)[C@H](C)N[P@]1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@](C)(O)[C@@H]2O1 ZINC000043120616 563118893 /nfs/dbraw/zinc/11/88/93/563118893.db2.gz AAPCWRMVHHYIAS-FDIYLBEWSA-N 0 0 446.397 0.319 1 0 ICAFRN CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)CCO[N+](=O)[O-])CO[C@@H]21 ZINC000045253363 563126807 /nfs/dbraw/zinc/12/68/07/563126807.db2.gz BAYSFNLZJIFIQG-YALNPMBYSA-N 0 0 425.346 0.445 1 0 ICAFRN CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CSC(=S)N(C)C)O[C@H]1SC(=S)N(C)C ZINC000045254130 563127025 /nfs/dbraw/zinc/12/70/25/563127025.db2.gz BSFLSIUUNPTJRN-OOCWMUITSA-N 0 0 427.639 0.097 1 0 ICAFRN CCS[C@@H]1[C@@H](CO)O[C@@H](n2cc(Cn3cc(C)c(=O)[nH]c3=O)nn2)[C@@H]1SCC ZINC000045350252 563132197 /nfs/dbraw/zinc/13/21/97/563132197.db2.gz XTLSTYQGITYTJB-IXYNUQLISA-N 0 0 427.552 0.618 1 0 ICAFRN O=C(NCCN1CCOCC1)C(=O)N1CCN(c2ccnc3cc(Cl)ccc32)CC1 ZINC000045350460 563132217 /nfs/dbraw/zinc/13/22/17/563132217.db2.gz PJHGHLAADFWDIH-UHFFFAOYSA-N 0 0 431.924 0.985 1 0 ICAFRN COc1ccc2[nH]c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c2c1 ZINC000045496941 563134536 /nfs/dbraw/zinc/13/45/36/563134536.db2.gz PBCGRQKWRZFRCB-JOCHJYFZSA-N 0 0 435.440 0.996 1 0 ICAFRN COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O ZINC000045497709 563134604 /nfs/dbraw/zinc/13/46/04/563134604.db2.gz NEPMMBQHELYZIW-KXESONALSA-N 0 0 448.424 0.286 1 0 ICAFRN CCCCOC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I ZINC000048998430 563134995 /nfs/dbraw/zinc/13/49/95/563134995.db2.gz LPENFDLCCPMLOD-HJQYOEGKSA-N 0 0 426.207 0.056 1 0 ICAFRN OC[C@H]1O[C@H](n2cnc3c2ncnc3NC[C@@]2(O)CCCc3ccccc32)[C@H](O)[C@@H]1O ZINC000048998452 563135002 /nfs/dbraw/zinc/13/50/02/563135002.db2.gz XFFOOUWBLLOOFL-WOUGYZGKSA-N 0 0 427.461 0.074 1 0 ICAFRN OC[C@H]1O[C@H](n2cnc3c2ncnc3NC[C@]2(O)CCCc3ccccc32)[C@H](O)[C@@H]1O ZINC000048998453 563135025 /nfs/dbraw/zinc/13/50/25/563135025.db2.gz XFFOOUWBLLOOFL-WRXHGITGSA-N 0 0 427.461 0.074 1 0 ICAFRN Nc1nc(OCCCCCc2ccccc2)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000048998587 563134985 /nfs/dbraw/zinc/13/49/85/563134985.db2.gz SJMVCDOAQMYAKZ-VERUCKTNSA-N 0 0 429.477 0.812 1 0 ICAFRN Nc1nc(OCCCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000048998589 563135023 /nfs/dbraw/zinc/13/50/23/563135023.db2.gz SJMVCDOAQMYAKZ-JWWIWJDOSA-N 0 0 429.477 0.812 1 0 ICAFRN Nc1nc(OCCc2cccc3ccccc32)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000048998734 563135008 /nfs/dbraw/zinc/13/50/08/563135008.db2.gz YYSHRNQNOWOELU-DBSRCYSRSA-N 0 0 437.456 0.795 1 0 ICAFRN Nc1nc(OCCc2cccc3ccccc32)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000048998736 563135001 /nfs/dbraw/zinc/13/50/01/563135001.db2.gz YYSHRNQNOWOELU-QUJKESNLSA-N 0 0 437.456 0.795 1 0 ICAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H](C)Cc2ccccc2)[C@H](O)[C@@H]1O ZINC000048998815 563135011 /nfs/dbraw/zinc/13/50/11/563135011.db2.gz NRBJUWFKSUZISJ-OGPXJPENSA-N 0 0 426.477 0.625 1 0 ICAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@H](C)Cc2ccccc2)[C@H](O)[C@@H]1O ZINC000048998819 563135113 /nfs/dbraw/zinc/13/51/13/563135113.db2.gz NRBJUWFKSUZISJ-UQDAOCEXSA-N 0 0 426.477 0.625 1 0 ICAFRN OC[C@H]1O[C@H](n2cnc3c2[nH]c(Nc2ccccc2)nc3=NN2CCCC2)[C@H](O)[C@@H]1O ZINC000048999284 563135077 /nfs/dbraw/zinc/13/50/77/563135077.db2.gz JVWMKDJZHYUIDI-ZIGSKRJUSA-N 0 0 427.465 0.604 1 0 ICAFRN OC[C@H]1O[C@@H](n2cnc3c2[nH]c(Nc2ccccc2)nc3=NN2CCCC2)[C@H](O)[C@@H]1O ZINC000048999286 563135095 /nfs/dbraw/zinc/13/50/95/563135095.db2.gz JVWMKDJZHYUIDI-NVQRDWNXSA-N 0 0 427.465 0.604 1 0 ICAFRN Nc1nc(OCCc2ccc3ccccc3c2)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000048999562 563135172 /nfs/dbraw/zinc/13/51/72/563135172.db2.gz LCDBQJZQQFLFGG-QUJKESNLSA-N 0 0 437.456 0.795 1 0 ICAFRN Nc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000048999777 563135158 /nfs/dbraw/zinc/13/51/58/563135158.db2.gz UIPASAROPWUJRQ-FJXLLPKBSA-N 0 0 426.433 0.123 1 0 ICAFRN Nc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000048999779 563135180 /nfs/dbraw/zinc/13/51/80/563135180.db2.gz UIPASAROPWUJRQ-QBWPOKONSA-N 0 0 426.433 0.123 1 0 ICAFRN O[C@H]1[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)O[C@H](CSc2ncccn2)[C@H]1O ZINC000049014459 563135342 /nfs/dbraw/zinc/13/53/42/563135342.db2.gz NFGONGUAEYZABN-YRGUDCOPSA-N 0 0 431.478 0.229 1 0 ICAFRN Nc1nc2c(ncn2[C@H]2O[C@H](O)[C@@H](O)[C@H]2O)c(OCc2ccc(Br)cc2)n1 ZINC000049016195 563135426 /nfs/dbraw/zinc/13/54/26/563135426.db2.gz TUCLVTRYAYVZLS-PKIAMQTDSA-N 0 0 438.238 0.319 1 0 ICAFRN Nc1nc2c(ncn2[C@@H]2O[C@H](O)[C@@H](O)[C@H]2O)c(OCc2ccc(Br)cc2)n1 ZINC000049016199 563135420 /nfs/dbraw/zinc/13/54/20/563135420.db2.gz TUCLVTRYAYVZLS-BVIHXZOGSA-N 0 0 438.238 0.319 1 0 ICAFRN Cc1cc(COC[C@H]2O[C@@H](n3cnc4c3ncnc4N[C@@H]3CCOC3)[C@H](O)[C@@H]2O)no1 ZINC000049016251 563135403 /nfs/dbraw/zinc/13/54/03/563135403.db2.gz UFKMTUDKHYLTIC-SSFGXONLSA-N 0 0 432.437 0.160 1 0 ICAFRN Cc1cc(COC[C@H]2O[C@H](n3cnc4c3ncnc4N[C@@H]3CCOC3)[C@H](O)[C@@H]2O)no1 ZINC000049016256 563135430 /nfs/dbraw/zinc/13/54/30/563135430.db2.gz UFKMTUDKHYLTIC-WXIDQOIMSA-N 0 0 432.437 0.160 1 0 ICAFRN Cc1cc(COC[C@H]2O[C@@H](n3cnc4c3ncnc4N[C@H]3CCOC3)[C@H](O)[C@@H]2O)no1 ZINC000049016260 563135421 /nfs/dbraw/zinc/13/54/21/563135421.db2.gz UFKMTUDKHYLTIC-KFAHYOAQSA-N 0 0 432.437 0.160 1 0 ICAFRN Cc1cc(COC[C@H]2O[C@H](n3cnc4c3ncnc4N[C@H]3CCOC3)[C@H](O)[C@@H]2O)no1 ZINC000049016264 563135417 /nfs/dbraw/zinc/13/54/17/563135417.db2.gz UFKMTUDKHYLTIC-SIGKZPCZSA-N 0 0 432.437 0.160 1 0 ICAFRN CCCCCCC(=O)Nc1nn(C)c2ncnc3c2c1cn3[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049017974 563135397 /nfs/dbraw/zinc/13/53/97/563135397.db2.gz OLTSYFIBMUFIHW-AOEPVMTBSA-N 0 0 432.481 0.838 1 0 ICAFRN O[C@H]1[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)O[C@H](COc2cccc(F)c2)[C@H]1O ZINC000049019609 563135587 /nfs/dbraw/zinc/13/55/87/563135587.db2.gz DMXJNVKAUIRESA-CPJTVBMOSA-N 0 0 431.424 0.864 1 0 ICAFRN O[C@@H]1[C@H](O)[C@@H](COc2cccc(F)c2)O[C@@H]1n1cnc2c1ncnc2N[C@@H]1CCOC1 ZINC000049019613 563135581 /nfs/dbraw/zinc/13/55/81/563135581.db2.gz DMXJNVKAUIRESA-HQAMDYDRSA-N 0 0 431.424 0.864 1 0 ICAFRN O[C@H]1[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)O[C@H](COc2cccc(F)c2)[C@H]1O ZINC000049019617 563135572 /nfs/dbraw/zinc/13/55/72/563135572.db2.gz DMXJNVKAUIRESA-SQIXAUHQSA-N 0 0 431.424 0.864 1 0 ICAFRN O[C@@H]1[C@H](O)[C@@H](COc2cccc(F)c2)O[C@@H]1n1cnc2c1ncnc2N[C@H]1CCOC1 ZINC000049019621 563135601 /nfs/dbraw/zinc/13/56/01/563135601.db2.gz DMXJNVKAUIRESA-IBEFBCMPSA-N 0 0 431.424 0.864 1 0 ICAFRN COc1ccc(CCCNc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1OC ZINC000049020013 563135614 /nfs/dbraw/zinc/13/56/14/563135614.db2.gz RWLLDCNJACEGQC-FLTJSSMESA-N 0 0 445.476 0.500 1 0 ICAFRN OC[C@@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049021607 563135693 /nfs/dbraw/zinc/13/56/93/563135693.db2.gz UPNRHMKJJKJRCL-RHRATHSCSA-N 0 0 435.868 0.107 1 0 ICAFRN OC[C@@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049021610 563135685 /nfs/dbraw/zinc/13/56/85/563135685.db2.gz UPNRHMKJJKJRCL-AJKMGBEJSA-N 0 0 435.868 0.107 1 0 ICAFRN O[C@H]1[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)O[C@H](COc2ccc(F)cc2)[C@H]1O ZINC000049031454 563135736 /nfs/dbraw/zinc/13/57/36/563135736.db2.gz FMLAPHYFKCYBEB-CPJTVBMOSA-N 0 0 431.424 0.864 1 0 ICAFRN O[C@@H]1[C@H](O)[C@@H](COc2ccc(F)cc2)O[C@@H]1n1cnc2c1ncnc2N[C@@H]1CCOC1 ZINC000049031457 563135772 /nfs/dbraw/zinc/13/57/72/563135772.db2.gz FMLAPHYFKCYBEB-HQAMDYDRSA-N 0 0 431.424 0.864 1 0 ICAFRN O[C@H]1[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)O[C@H](COc2ccc(F)cc2)[C@H]1O ZINC000049031459 563135749 /nfs/dbraw/zinc/13/57/49/563135749.db2.gz FMLAPHYFKCYBEB-SQIXAUHQSA-N 0 0 431.424 0.864 1 0 ICAFRN O[C@@H]1[C@H](O)[C@@H](COc2ccc(F)cc2)O[C@@H]1n1cnc2c1ncnc2N[C@H]1CCOC1 ZINC000049031462 563135755 /nfs/dbraw/zinc/13/57/55/563135755.db2.gz FMLAPHYFKCYBEB-IBEFBCMPSA-N 0 0 431.424 0.864 1 0 ICAFRN OC[C@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049032104 563135851 /nfs/dbraw/zinc/13/58/51/563135851.db2.gz UPNRHMKJJKJRCL-OZIGCIBSSA-N 0 0 435.868 0.107 1 0 ICAFRN OC[C@H](Cc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049032107 563135871 /nfs/dbraw/zinc/13/58/71/563135871.db2.gz UPNRHMKJJKJRCL-URQYDQELSA-N 0 0 435.868 0.107 1 0 ICAFRN CNC(=O)NC[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccccc2)[C@H](O)[C@@H]1O ZINC000049032232 563135839 /nfs/dbraw/zinc/13/58/39/563135839.db2.gz NMSJYYWINFJZKG-LSCFUAHRSA-N 0 0 442.436 0.019 1 0 ICAFRN Nc1nc(OCCCCCc2ccccc2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049032580 563135873 /nfs/dbraw/zinc/13/58/73/563135873.db2.gz SJMVCDOAQMYAKZ-OYRIPWCXSA-N 0 0 429.477 0.812 1 0 ICAFRN OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(N4CCCC4)nn3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000049035198 563136210 /nfs/dbraw/zinc/13/62/10/563136210.db2.gz ZRHBLFOICHHAKP-RQXATKFSSA-N 0 0 435.908 0.836 1 0 ICAFRN Nc1nc(=O)[nH]c(N)c1[C@H](CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000049678483 563139052 /nfs/dbraw/zinc/13/90/52/563139052.db2.gz ZLUQZDICDSPQNC-AWEZNQCLSA-N 0 0 434.499 0.767 1 0 ICAFRN Nc1nc(=O)[nH]c(N)c1[C@@H](CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000049678485 563139047 /nfs/dbraw/zinc/13/90/47/563139047.db2.gz ZLUQZDICDSPQNC-CQSZACIVSA-N 0 0 434.499 0.767 1 0 ICAFRN O[C@@H]1[C@H](O)[C@@H](COc2ccccc2F)O[C@@H]1n1cnc2c1ncnc2N[C@@H]1CCOC1 ZINC000049792882 563139895 /nfs/dbraw/zinc/13/98/95/563139895.db2.gz QBYBDGUWZNPYIU-ZHIZHWLNSA-N 0 0 431.424 0.864 1 0 ICAFRN O[C@H]1[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)O[C@H](COc2ccccc2F)[C@H]1O ZINC000049792883 563139859 /nfs/dbraw/zinc/13/98/59/563139859.db2.gz QBYBDGUWZNPYIU-ZUFLSNEXSA-N 0 0 431.424 0.864 1 0 ICAFRN O[C@@H]1[C@H](O)[C@@H](COc2ccccc2F)O[C@@H]1n1cnc2c1ncnc2N[C@H]1CCOC1 ZINC000049792884 563139839 /nfs/dbraw/zinc/13/98/39/563139839.db2.gz QBYBDGUWZNPYIU-ARKMJEOCSA-N 0 0 431.424 0.864 1 0 ICAFRN COc1ccc(-c2cn3c(nc4c(ncn4[C@@H]4O[C@H](CO)[C@@H](O)[C@@]4(C)O)c3=O)[nH]2)cc1 ZINC000053133580 563141057 /nfs/dbraw/zinc/14/10/57/563141057.db2.gz LBVMXOFLAGPKLE-GHIPVUKMSA-N 0 0 427.417 0.050 1 0 ICAFRN COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCC(O)CC1 ZINC000053166718 563141176 /nfs/dbraw/zinc/14/11/76/563141176.db2.gz ULOLGFWPBWUWHW-LJQANCHMSA-N 0 0 442.476 0.478 1 0 ICAFRN COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)N1CCC(O)CC1 ZINC000053166721 563141112 /nfs/dbraw/zinc/14/11/12/563141112.db2.gz ULOLGFWPBWUWHW-IBGZPJMESA-N 0 0 442.476 0.478 1 0 ICAFRN COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000058523531 563143878 /nfs/dbraw/zinc/14/38/78/563143878.db2.gz AUSCFKBZBKSXKA-LNBCOLIQSA-N 0 0 446.408 0.353 1 0 ICAFRN CC(=O)OCCSC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000058594193 563145679 /nfs/dbraw/zinc/14/56/79/563145679.db2.gz AHUBNAZRJNLYAU-YFHUEUNASA-N 0 0 438.462 0.883 1 0 ICAFRN CC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 ZINC000059222316 563146309 /nfs/dbraw/zinc/14/63/09/563146309.db2.gz QHGGGUPFYYVHJN-AWEZNQCLSA-N 0 0 425.486 0.233 1 0 ICAFRN COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(N)=O)CC3)c(F)c2)C(=O)O1 ZINC000059223153 563146340 /nfs/dbraw/zinc/14/63/40/563146340.db2.gz WYJAMLQAJAKNHJ-LBPRGKRZSA-N 0 0 426.474 0.377 1 0 ICAFRN COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)NO)CC3)c(F)c2)C(=O)O1 ZINC000059223349 563146314 /nfs/dbraw/zinc/14/63/14/563146314.db2.gz BVWDIGDCHAEKFA-LBPRGKRZSA-N 0 0 442.473 0.397 1 0 ICAFRN O=C(NO)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1 ZINC000059223576 563146405 /nfs/dbraw/zinc/14/64/05/563146405.db2.gz ZIEMMQHPDCGGGZ-LBPRGKRZSA-N 0 0 438.395 0.307 1 0 ICAFRN CC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)CO)CC3)c(F)c2)C(=O)O1 ZINC000059223590 563146471 /nfs/dbraw/zinc/14/64/71/563146471.db2.gz MWSDYBLSAVHFGE-ZDUSSCGKSA-N 0 0 443.476 0.372 1 0 ICAFRN Nc1ccc(S(=O)(=O)N2CCN(Cc3nc4cccc5c(=O)[nH]nc([nH]3)c45)CC2)cc1 ZINC000059281523 563146521 /nfs/dbraw/zinc/14/65/21/563146521.db2.gz NZFIMCRBWYOGGS-UHFFFAOYSA-N 0 0 439.501 0.888 1 0 ICAFRN CCOC(=O)CCc1cc2ccoc2c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000059585861 291311350 /nfs/dbraw/zinc/31/13/50/291311350.db2.gz JBZOSIMGQSCTJQ-CTXHMNPMSA-N 0 0 426.418 0.116 1 0 biogenic,in-vitro ICAFRN C[C@H]1C2C(=O)C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000059589223 291314961 /nfs/dbraw/zinc/31/49/61/291314961.db2.gz XAOOOVFRRCYNSK-OULYWDSQSA-N 0 0 440.445 0.311 1 0 biogenic,in-vitro ICAFRN COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 ZINC000059589233 291313315 /nfs/dbraw/zinc/31/33/15/291313315.db2.gz QLZMOQILAYMPIF-MIUGBVLSSA-N 0 0 446.408 0.353 1 0 biogenic,in-vitro ICAFRN COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccccc3O)oc2c1 ZINC000059729835 291313356 /nfs/dbraw/zinc/31/33/56/291313356.db2.gz KDNHFIDMSOTHOV-MIUGBVLSSA-N 0 0 446.408 0.353 1 0 biogenic,in-vitro ICAFRN COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)c1ccccc1)NC(=O)[C@H](C)NC(C)=O ZINC000064245817 563152479 /nfs/dbraw/zinc/15/24/79/563152479.db2.gz KXVDYCQTEHLHAD-MPGHIAIKSA-N 0 0 448.520 0.274 1 0 ICAFRN COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C(C)(C)C)NC(=O)[C@H](C)NC(C)=O ZINC000064490621 563153759 /nfs/dbraw/zinc/15/37/59/563153759.db2.gz BWVFADPGAHLHBC-YDHLFZDLSA-N 0 0 428.530 0.006 1 0 ICAFRN CC(=O)OC[C@H]1O[C@H](NS(=O)(=O)c2ccc(C)cc2)C(OC(C)=O)=C[C@@H]1OC(C)=O ZINC000064512911 563154058 /nfs/dbraw/zinc/15/40/58/563154058.db2.gz QIILUDBCNGEPBC-UHOSZYNNSA-N 0 0 441.458 0.940 1 0 ICAFRN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cn(CCC(F)(F)C(F)(F)F)nn1 ZINC000064549292 563155641 /nfs/dbraw/zinc/15/56/41/563155641.db2.gz BBUCGTFLTPDKJW-HBNTYKKESA-N 0 0 441.313 0.024 1 0 ICAFRN C[NH2+][C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21 ZINC000064705106 563156681 /nfs/dbraw/zinc/15/66/81/563156681.db2.gz YWJVIPIILPKVQL-VLQPXKRTSA-N 0 0 444.532 0.739 1 0 ICAFRN C[NH2+][C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21 ZINC000064705107 563156693 /nfs/dbraw/zinc/15/66/93/563156693.db2.gz YWJVIPIILPKVQL-QZHFEQFPSA-N 0 0 444.532 0.739 1 0 ICAFRN CC(C)(C)c1ccc(-n2cc(-c3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)nn2)cc1 ZINC000066098374 563158035 /nfs/dbraw/zinc/15/80/35/563158035.db2.gz QIHOCPTVRYLGOP-RCCFBDPRSA-N 0 0 427.461 0.723 1 0 ICAFRN CCCCc1ccc(-n2cc(-c3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)nn2)cc1 ZINC000066098376 563157995 /nfs/dbraw/zinc/15/79/95/563157995.db2.gz ZRUNLAWLFTUZCE-IPMKNSEASA-N 0 0 427.461 0.768 1 0 ICAFRN CO[C@@H](C(=O)NC[C@@H]1CCCN(C(=O)C2CC2)C1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000066166119 563159718 /nfs/dbraw/zinc/15/97/18/563159718.db2.gz JFNUXOSYQRHRBI-NNURDPEKSA-N 0 0 426.554 0.451 1 0 in-vitro ICAFRN C/C(=C\c1cc(F)c(OC[C@H](C)F)cc1F)C(=O)N[C@H]1[C@@H](O)[C@@H]2OCO[C@@H]2[C@H](O)[C@H]1O ZINC000066166534 563159765 /nfs/dbraw/zinc/15/97/65/563159765.db2.gz YRWHCPDCOYCSBK-DIEYZJFUSA-N 0 0 447.406 0.428 1 0 ICAFRN C/C(=C\c1cc(F)c(OC[C@@H](C)F)cc1F)C(=O)N[C@H]1[C@@H](O)[C@@H]2OCO[C@@H]2[C@H](O)[C@H]1O ZINC000066166537 563159788 /nfs/dbraw/zinc/15/97/88/563159788.db2.gz YRWHCPDCOYCSBK-WMXLUXCJSA-N 0 0 447.406 0.428 1 0 ICAFRN CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2cnc3c2nc(Cl)nc3Cl)O[C@@H]1[C@H](O)CO ZINC000066252359 563160202 /nfs/dbraw/zinc/16/02/02/563160202.db2.gz DCCMHYVVDNYXNX-RDROLGDGSA-N 0 0 435.220 0.247 1 0 ICAFRN C/C(=C\c1cc(F)c(OCCF)cc1F)C(=O)N[C@H]1[C@@H](O)[C@@H]2OCO[C@@H]2[C@H](O)[C@H]1O ZINC000066259954 563160665 /nfs/dbraw/zinc/16/06/65/563160665.db2.gz IYJYSBMZZHETGK-RZCZBECGSA-N 0 0 433.379 0.039 1 0 ICAFRN COc1cc(OC)cc([C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)c2ccccc2)c1 ZINC000070454842 291313378 /nfs/dbraw/zinc/31/33/78/291313378.db2.gz CCGODXURPZCVAL-YMSNJSLYSA-N 0 0 436.457 0.295 1 0 biogenic,in-vitro ICAFRN CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000070454894 291310861 /nfs/dbraw/zinc/31/08/61/291310861.db2.gz CKCUUKXLYZDERN-OUUKCGNVSA-N 0 0 432.425 0.793 1 0 biogenic,in-vitro ICAFRN C/C(=C/COc1c2occc2cc2ccc(=O)oc21)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000070455372 291310052 /nfs/dbraw/zinc/31/00/52/291310052.db2.gz JAMDNPCHLLAAKD-OJOXZMQHSA-N 0 0 448.424 0.681 1 0 biogenic,in-vitro ICAFRN Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COC(=O)CN)OC4=O)cc3F)cn2)n1 ZINC000071282061 563161505 /nfs/dbraw/zinc/16/15/05/563161505.db2.gz AIKIAPJCJGCCSZ-CYBMUJFWSA-N 0 0 427.396 0.905 1 0 ICAFRN CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)no1 ZINC000071319304 563162290 /nfs/dbraw/zinc/16/22/90/563162290.db2.gz IWGWKANZPRNVTJ-UHFFFAOYSA-N 0 0 441.554 0.769 1 0 ICAFRN CC[C@@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H]([NH3+])[C@@H](C)O)c(OCc2c[nH]cn2)c1)C(=O)[O-] ZINC000072117140 563163718 /nfs/dbraw/zinc/16/37/18/563163718.db2.gz PCTKBYRDURTGEO-VVDPLQPHSA-N 0 0 447.492 0.864 1 0 ICAFRN CC[C@@H](C)[C@H](NC(=O)c1ccc(NC(=O)[C@@H]([NH3+])CO)c(OCc2c[nH]cn2)c1)C(=O)[O-] ZINC000072118052 563163700 /nfs/dbraw/zinc/16/37/00/563163700.db2.gz YXCLZOYCAAHUIZ-WHCBVINPSA-N 0 0 433.465 0.476 1 0 ICAFRN CC(=O)O[C@@H]1[C@H]2[C@H](OC(C)=O)[C@H](O)[C@]3(C)[C@@H](OC(C)=O)CC[C@](C)(O)[C@@]13OC2(C)C ZINC000072175042 563165349 /nfs/dbraw/zinc/16/53/49/563165349.db2.gz AABFKSBKMOPMPR-HTFIHRAASA-N 0 0 428.478 0.871 1 0 ICAFRN COc1cc(OC[C@H](O)CO)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O ZINC000072175554 563165386 /nfs/dbraw/zinc/16/53/86/563165386.db2.gz WFVZFHMDGTWLNB-KRGCRAHLSA-N 0 0 448.424 0.668 1 0 ICAFRN COc1cc(OC[C@@H](O)CO)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O ZINC000072175555 563165378 /nfs/dbraw/zinc/16/53/78/563165378.db2.gz WFVZFHMDGTWLNB-VWTBYNNMSA-N 0 0 448.424 0.668 1 0 ICAFRN COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000072176070 563165583 /nfs/dbraw/zinc/16/55/83/563165583.db2.gz SABKEQQMTGJUKE-IONYDWJHSA-N 0 0 432.381 0.664 1 0 ICAFRN CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000072179329 563166473 /nfs/dbraw/zinc/16/64/73/563166473.db2.gz PTCUFGUAPHEYOL-DKIMLUQUSA-N 0 0 432.521 0.278 1 0 ICAFRN Nc1nc2c(ncn2COCCOC(=O)c2cccc(CN3CCOCC3)c2)c(=O)[nH]1 ZINC000072179894 563166653 /nfs/dbraw/zinc/16/66/53/563166653.db2.gz CZZJTADAIDLJHY-UHFFFAOYSA-N 0 0 428.449 0.365 1 0 ICAFRN CS(=O)(=O)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000073141312 563168987 /nfs/dbraw/zinc/16/89/87/563168987.db2.gz MZVFTUJCKLJBJY-UHFFFAOYSA-N 0 0 445.505 0.287 1 0 ICAFRN CCOCCn1c(=O)nc(NCC(=O)N(C)C)c2nnc(-c3ccc(OC)nc3)cc21 ZINC000073160768 563169475 /nfs/dbraw/zinc/16/94/75/563169475.db2.gz QSYMRYLKWWVVIA-UHFFFAOYSA-N 0 0 427.465 0.794 1 0 ICAFRN CNC(=O)c1cn(-c2cc3c(cc2C(F)(F)F)[nH]c(=O)n(NS(C)(=O)=O)c3=O)cn1 ZINC000073221748 563170614 /nfs/dbraw/zinc/17/06/14/563170614.db2.gz HFRCANFHOYZAQE-UHFFFAOYSA-N 0 0 446.367 0.169 1 0 in-vitro ICAFRN OC[C@H]1O[C@@H](Cc2cn(Cc3cc4ccc(Cl)cc4s3)nn2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000073239811 563171175 /nfs/dbraw/zinc/17/11/75/563171175.db2.gz XHVZINMGPRQLKG-KVDVXYDOSA-N 0 0 425.894 0.579 1 0 ICAFRN OC[C@H]1O[C@@H](Cc2cn(Cc3ccc(-c4ccc(F)cc4)s3)nn2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000073239814 563171106 /nfs/dbraw/zinc/17/11/06/563171106.db2.gz HDOVLHUACQQDNT-KRFUXDQASA-N 0 0 435.477 0.579 1 0 ICAFRN O[C@H]1[C@H](n2cnc3c2ncnc3NC2CC2)O[C@H](/C=C\I)[C@H]1O ZINC000073243081 563171416 /nfs/dbraw/zinc/17/14/16/563171416.db2.gz XKOCFFYCXJBIQZ-WXPQTILTSA-N 0 0 429.218 0.969 1 0 ICAFRN O=C(CNS(=O)(=O)NCc1cccc(Oc2ccccc2)c1)NCCN1CCOCC1 ZINC000073297889 563172149 /nfs/dbraw/zinc/17/21/49/563172149.db2.gz UQXWGEFWXAUGFC-UHFFFAOYSA-N 0 0 448.545 0.851 1 0 ICAFRN C[S@@](=O)Cc1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000073326631 563172507 /nfs/dbraw/zinc/17/25/07/563172507.db2.gz QXKJSHLBFVTJRX-HKBQPEDESA-N 0 0 443.533 0.762 1 0 ICAFRN C[S@](=O)Cc1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000073326632 563172490 /nfs/dbraw/zinc/17/24/90/563172490.db2.gz QXKJSHLBFVTJRX-WJOKGBTCSA-N 0 0 443.533 0.762 1 0 ICAFRN Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000079714455 563172915 /nfs/dbraw/zinc/17/29/15/563172915.db2.gz WXXZYGGNHUPPNF-JMLLCIOISA-N 0 0 425.854 0.118 1 0 ICAFRN Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000079714457 563172940 /nfs/dbraw/zinc/17/29/40/563172940.db2.gz WXXZYGGNHUPPNF-RTOGKPCTSA-N 0 0 425.854 0.118 1 0 ICAFRN CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2ccc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000082150377 563173105 /nfs/dbraw/zinc/17/31/05/563173105.db2.gz CMAINQFRFPPCHY-UHFFFAOYSA-N 0 0 447.517 0.708 1 0 ICAFRN CN(Cc1cc2c(nc(-c3cnc(N)nc3)nc2N2CCOCC2)s1)S(C)(=O)=O ZINC000082151432 563173250 /nfs/dbraw/zinc/17/32/50/563173250.db2.gz BAJNVJRCNAMUSU-UHFFFAOYSA-N 0 0 435.535 0.959 1 0 ICAFRN CCOP(=O)(OCC)[C@@H]1C[C@H](n2cc(Cn3cc(C)c(=O)[nH]c3=O)nn2)ON1C ZINC000082151807 563173240 /nfs/dbraw/zinc/17/32/40/563173240.db2.gz HXPHUDZBFKRIQY-ZIAGYGMSSA-N 0 0 428.386 0.843 1 0 ICAFRN CCOP(=O)(OCC)[C@@H]1C[C@@H](n2cc(Cn3cc(C)c(=O)[nH]c3=O)nn2)ON1C ZINC000082153208 563173478 /nfs/dbraw/zinc/17/34/78/563173478.db2.gz HXPHUDZBFKRIQY-UONOGXRCSA-N 0 0 428.386 0.843 1 0 ICAFRN Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)CCc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O ZINC000082158114 563173861 /nfs/dbraw/zinc/17/38/61/563173861.db2.gz FKVXVHHCGZVXGA-HAXDFEGKSA-N 0 0 438.444 0.685 1 0 ICAFRN CCCCC[C@@H](C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O ZINC000084596703 563174082 /nfs/dbraw/zinc/17/40/82/563174082.db2.gz JOYFUXLTFYDYIQ-RSUGUSAISA-N 0 0 444.514 0.046 1 0 ICAFRN CCCCC[C@H](C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O ZINC000084596704 563174131 /nfs/dbraw/zinc/17/41/31/563174131.db2.gz JOYFUXLTFYDYIQ-YRGUDCOPSA-N 0 0 444.514 0.046 1 0 ICAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(C)nn(C)c2c(=O)[nH]1 ZINC000084635443 563174786 /nfs/dbraw/zinc/17/47/86/563174786.db2.gz JIENJHKCHBMPJB-UHFFFAOYSA-N 0 0 446.533 0.967 1 0 ICAFRN CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2cnn(C)c2c(=O)[nH]1 ZINC000084635868 563174839 /nfs/dbraw/zinc/17/48/39/563174839.db2.gz YGKFGLLLZIEXPC-UHFFFAOYSA-N 0 0 432.506 0.658 1 0 ICAFRN O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1c[nH]cn1 ZINC000084670517 563175245 /nfs/dbraw/zinc/17/52/45/563175245.db2.gz UAYGKXFJYJQLIP-AEFFLSMTSA-N 0 0 448.524 0.813 1 0 ICAFRN COC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2C(=O)OC)c1 ZINC000084689503 563176213 /nfs/dbraw/zinc/17/62/13/563176213.db2.gz KWRTWFGOPOMIOE-FNIAAEIWSA-N 0 0 448.424 0.106 1 0 ICAFRN CS(=O)(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1 ZINC000084689727 563176240 /nfs/dbraw/zinc/17/62/40/563176240.db2.gz KSLDOSRWFBDYRY-UHFFFAOYSA-N 0 0 449.508 0.988 1 0 ICAFRN COCCNC(=O)c1cn2c(n1)c(N1CCOCC1)nc(-c1cnc(N)nc1)c2Cl ZINC000084690566 563176465 /nfs/dbraw/zinc/17/64/65/563176465.db2.gz XHUPVZYEIQWEGR-UHFFFAOYSA-N 0 0 432.872 0.635 1 0 ICAFRN CCOP(=O)(CC(=O)OC[C@H](CO)O[C@H](CO)n1cnc2c1ncnc2N)OCC ZINC000084705773 563176836 /nfs/dbraw/zinc/17/68/36/563176836.db2.gz NVJUWCFTNPJYIF-NWDGAFQWSA-N 0 0 447.385 0.086 1 0 ICAFRN COc1ccc(CNc2nc(SC)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000084708386 563176984 /nfs/dbraw/zinc/17/69/84/563176984.db2.gz BELJKTDDLQQLGY-SCFUHWHPSA-N 0 0 433.490 0.780 1 0 ICAFRN COc1ccc(CCNc2nc(SC)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000084709359 563177240 /nfs/dbraw/zinc/17/72/40/563177240.db2.gz SALIKGLWMWEVTN-NVQRDWNXSA-N 0 0 447.517 0.823 1 0 ICAFRN O=C(C1CN(S(=O)(=O)c2cccc3cnccc32)C1)N1CCN(c2ccncn2)CC1 ZINC000084710561 563177313 /nfs/dbraw/zinc/17/73/13/563177313.db2.gz SENACPRMGTWPOB-UHFFFAOYSA-N 0 0 438.513 0.994 1 0 ICAFRN COc1cccc(CCNc2nc(SC)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 ZINC000084710637 563177358 /nfs/dbraw/zinc/17/73/58/563177358.db2.gz VMCUVTCUXPEJGO-NVQRDWNXSA-N 0 0 447.517 0.823 1 0 ICAFRN C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O[C@@H]1O[C@@H](C(=O)[O-])C[C@@H](O)[C@H]1O)[C@@H]3O5 ZINC000084728152 563178263 /nfs/dbraw/zinc/17/82/63/563178263.db2.gz CWMQXBPTKBKIND-HMZOKGHISA-N 0 0 445.468 0.144 1 0 ICAFRN CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NS(C)(=O)=O)cc2)n1 ZINC000084757717 563179548 /nfs/dbraw/zinc/17/95/48/563179548.db2.gz KDOUDNKSTLGXTR-UHFFFAOYSA-N 0 0 426.520 0.896 1 0 ICAFRN COc1cc2c(cc1OC)[C@H](c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2 ZINC000084757920 563179560 /nfs/dbraw/zinc/17/95/60/563179560.db2.gz HSQVOQSOKMWWKB-KRWDZBQOSA-N 0 0 427.504 0.502 1 0 ICAFRN COc1cc2c(cc1OC)[C@@H](c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2 ZINC000084757922 563179564 /nfs/dbraw/zinc/17/95/64/563179564.db2.gz HSQVOQSOKMWWKB-QGZVFWFLSA-N 0 0 427.504 0.502 1 0 ICAFRN COc1ccc(-c2cc(O)c3c(=O)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc-3o2)cc1 ZINC000085541069 291313773 /nfs/dbraw/zinc/31/37/73/291313773.db2.gz NLZCOTZRUWYPTP-BLCKVISQSA-N 0 0 446.408 0.353 1 0 biogenic,in-vitro ICAFRN OC[C@H]1O[C@H](Oc2ccc3c(c2)OC[C@@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@H](O)[C@H](O)[C@H]1O ZINC000085541215 291318450 /nfs/dbraw/zinc/31/84/50/291318450.db2.gz VGSYCWGXBYZLLE-HBZBIOGNSA-N 0 0 446.408 0.204 1 0 biogenic,in-vitro ICAFRN CC(=O)N[C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1 ZINC000085556926 563180002 /nfs/dbraw/zinc/18/00/02/563180002.db2.gz UZCRVMORNZRNBV-BKRJIHRRSA-N 0 0 448.472 0.186 1 0 ICAFRN CC(=O)N[C@@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@H]1Cc2cccc(O)c2C(=O)O1 ZINC000085556929 563179979 /nfs/dbraw/zinc/17/99/79/563179979.db2.gz UZCRVMORNZRNBV-ZLOUOWRTSA-N 0 0 448.472 0.186 1 0 ICAFRN CC(C)CCc1ccc2[nH]cc(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3OCCCO)c2c1 ZINC000085569276 291310874 /nfs/dbraw/zinc/31/08/74/291310874.db2.gz FLUKEOGKMBTMEW-HIUFNZKISA-N 0 0 436.481 0.656 1 0 biogenic,in-vitro ICAFRN O=C(Oc1c(CO)[nH]c2ccccc21)[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1OCc1ccccc1 ZINC000085569288 291317084 /nfs/dbraw/zinc/31/70/84/291317084.db2.gz ZSJCJHWLPMDULQ-HIUFNZKISA-N 0 0 428.417 0.377 1 0 biogenic,in-vitro ICAFRN COc1cc2c(cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 ZINC000085645147 291313610 /nfs/dbraw/zinc/31/36/10/291313610.db2.gz XEQGVTGXVSLXEB-KRHOYLTPSA-N 0 0 448.424 0.286 1 0 biogenic,in-vitro ICAFRN COC(C)(C)[C@@H](O)C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 ZINC000088386012 563180495 /nfs/dbraw/zinc/18/04/95/563180495.db2.gz QRYDPHAWGGMKCB-GJZGRUSLSA-N 0 0 435.872 0.305 1 0 ICAFRN CC(C)(C)OC[C@@H](O)C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 ZINC000088386022 563180471 /nfs/dbraw/zinc/18/04/71/563180471.db2.gz LPROKPXKCMLVGW-JKSUJKDBSA-N 0 0 449.899 0.695 1 0 ICAFRN CC(C)(C)C[C@@H](O)C(=O)N1NCC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1 ZINC000088386029 563180530 /nfs/dbraw/zinc/18/05/30/563180530.db2.gz NVZBEYSHLUEKBD-JKSUJKDBSA-N 0 0 435.916 0.835 1 0 ICAFRN O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CCNN1C(=O)[C@H](O)c1ccccc1 ZINC000088386032 563180496 /nfs/dbraw/zinc/18/04/96/563180496.db2.gz DPBRZQHXBPIGLE-ZWKOTPCHSA-N 0 0 441.879 0.771 1 0 ICAFRN COc1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2c(c1)oc(=O)cc2-c1ccc(O)cc1 ZINC000095098972 291313365 /nfs/dbraw/zinc/31/33/65/291313365.db2.gz RHQMMFRZBGVKSM-UGTAXJHQSA-N 0 0 446.408 0.353 1 0 biogenic,in-vitro ICAFRN O=C(/C=C/c1ccc(O)cc1)OC[C@@H]1O[C@H](OCCc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000095485961 291316281 /nfs/dbraw/zinc/31/62/81/291316281.db2.gz CACGKEKIUJWMQD-GRXYZKLZSA-N 0 0 446.452 0.721 1 0 biogenic,in-vitro ICAFRN CCOC(=O)CN1CCN(C[C@H]2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1 ZINC000095544029 563180727 /nfs/dbraw/zinc/18/07/27/563180727.db2.gz YNBHAPKHWDNTMZ-KRWDZBQOSA-N 0 0 447.492 0.874 1 0 ICAFRN CC(C)(C)OC(=O)NCCCSC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000095554788 563181218 /nfs/dbraw/zinc/18/12/18/563181218.db2.gz JTAHEIJADDRTHP-XNIJJKJLSA-N 0 0 440.526 0.676 1 0 ICAFRN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)c2ccccc2)[C@@H](O)[C@H]1O ZINC000095556220 563181436 /nfs/dbraw/zinc/18/14/36/563181436.db2.gz LISRMVGDHJMLKQ-KHTYJDQRSA-N 0 0 444.517 0.581 1 0 ICAFRN COC(=O)[C@@H](N)CSC(=O)[C@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O ZINC000095557834 563181727 /nfs/dbraw/zinc/18/17/27/563181727.db2.gz IGKBQKYPQQFGFS-YOEHRIQHSA-N 0 0 441.458 0.772 1 0 ICAFRN COC(=O)[C@@H](N)CSC(=O)[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O ZINC000095557835 563181736 /nfs/dbraw/zinc/18/17/36/563181736.db2.gz IGKBQKYPQQFGFS-WMLDXEAASA-N 0 0 441.458 0.772 1 0 ICAFRN O=c1ccc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(OCc3ccccc3)cc2o1 ZINC000095566260 563183494 /nfs/dbraw/zinc/18/34/94/563183494.db2.gz NUYWJVQUOKZELZ-IWTFSIHTSA-N 0 0 430.409 0.551 1 0 ICAFRN CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O ZINC000095572098 563184690 /nfs/dbraw/zinc/18/46/90/563184690.db2.gz VSHCSEYFWRZIDV-LEWJYISDSA-N 0 0 449.511 0.544 1 0 ICAFRN CC(C)(Oc1ccc(Cl)cc1)C(=O)OC(COC(CO)CO)COC(CO)CO ZINC000095572371 563184777 /nfs/dbraw/zinc/18/47/77/563184777.db2.gz DOSITNTZFCPAPR-UHFFFAOYSA-N 0 0 436.885 0.149 1 0 ICAFRN COc1cc2c(cc1O)-c1ccccc1CC=C2CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095572433 563184801 /nfs/dbraw/zinc/18/48/01/563184801.db2.gz JGDPINWXRGNXOI-XNBWIAOKSA-N 0 0 430.453 0.824 1 0 ICAFRN Cc1cn([C@H]2C[C@H](O)[C@@H](CNS(=O)(=O)c3ccc4ccccc4c3)O2)c(=O)[nH]c1=O ZINC000095572850 563184974 /nfs/dbraw/zinc/18/49/74/563184974.db2.gz PNGVOPOHQRCXDZ-RCCFBDPRSA-N 0 0 431.470 0.625 1 0 ICAFRN COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1ccccc1CC=C2CO ZINC000095573062 563184936 /nfs/dbraw/zinc/18/49/36/563184936.db2.gz SABDCGUULUIQAJ-XNBWIAOKSA-N 0 0 430.453 0.473 1 0 ICAFRN Cc1cn([C@@H]2C[C@H](O)[C@@H](CNS(=O)(=O)c3ccc4ccccc4c3)O2)c(=O)[nH]c1=O ZINC000095575181 563185614 /nfs/dbraw/zinc/18/56/14/563185614.db2.gz PNGVOPOHQRCXDZ-KSZLIROESA-N 0 0 431.470 0.625 1 0 ICAFRN COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cn2)CC1 ZINC000095576387 563185931 /nfs/dbraw/zinc/18/59/31/563185931.db2.gz KIZAIPYPBOOMIP-UHFFFAOYSA-N 0 0 437.464 0.617 1 0 ICAFRN CO[C@@H](C(=O)NC[C@H]1CCCN(C(=O)C2CC2)C1)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C ZINC000095576994 563186117 /nfs/dbraw/zinc/18/61/17/563186117.db2.gz JFNUXOSYQRHRBI-NSLROPSHSA-N 0 0 426.554 0.451 1 0 ICAFRN CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O ZINC000095577578 563186373 /nfs/dbraw/zinc/18/63/73/563186373.db2.gz VSHCSEYFWRZIDV-SFTDATJTSA-N 0 0 449.511 0.544 1 0 ICAFRN CCC(=O)Nc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1 ZINC000095581676 563187651 /nfs/dbraw/zinc/18/76/51/563187651.db2.gz OGVDLBKTAMQLJP-PGPONNFDSA-N 0 0 449.504 0.651 1 0 ICAFRN CC(=O)OCCn1cc(CNC(=O)c2cn(CC(=O)OCc3ccccc3)nn2)nn1 ZINC000095593266 563190711 /nfs/dbraw/zinc/19/07/11/563190711.db2.gz FLLVXCTXZLPIQR-UHFFFAOYSA-N 0 0 427.421 0.106 1 0 ICAFRN CCOC(=O)Cn1cc(CNC(=O)c2cn(CC(=O)OCc3ccccc3)nn2)nn1 ZINC000095593336 563190694 /nfs/dbraw/zinc/19/06/94/563190694.db2.gz FRQPQSKEGGFEOV-UHFFFAOYSA-N 0 0 427.421 0.106 1 0 ICAFRN O=C(NCc1ccc(F)cc1)c1cn2ccn(CCN3CCOCC3)c(=O)c2c(O)c1=O ZINC000095593456 563190690 /nfs/dbraw/zinc/19/06/90/563190690.db2.gz VGLYIIXNHNFJDS-UHFFFAOYSA-N 0 0 442.447 0.568 1 0 ICAFRN CC(=O)OCCn1cc(C(=O)Nc2cccc(-c3cn(CCOC(C)=O)nn3)c2)nn1 ZINC000095593699 563190781 /nfs/dbraw/zinc/19/07/81/563190781.db2.gz QPXOFZQUMAGXLQ-UHFFFAOYSA-N 0 0 427.421 0.915 1 0 ICAFRN CC(=O)OCCn1cc(C(=O)Nc2ccc(-c3cn(CCOC(C)=O)nn3)cc2)nn1 ZINC000095594021 563190878 /nfs/dbraw/zinc/19/08/78/563190878.db2.gz IYXBBCCYKICJRV-UHFFFAOYSA-N 0 0 427.421 0.915 1 0 ICAFRN CCOC(=O)Cn1cc(C(=O)Nc2ccc(-c3cn(CCOC(C)=O)nn3)cc2)nn1 ZINC000095594235 563190916 /nfs/dbraw/zinc/19/09/16/563190916.db2.gz LREHDHJGWYKASD-UHFFFAOYSA-N 0 0 427.421 0.915 1 0 ICAFRN O=C(NCc1ccc(F)cc1)c1cn2c(c(O)c1=O)C(=O)N(CCN1CCOCC1)CC2 ZINC000095594269 563190929 /nfs/dbraw/zinc/19/09/29/563190929.db2.gz TWQMEWJSKZROCG-UHFFFAOYSA-N 0 0 444.463 0.411 1 0 ICAFRN O=C(CN1C(=O)N/C(=C\c2ccc(Br)cc2)C1=O)N1CCN(CCO)CC1 ZINC000095594490 563191031 /nfs/dbraw/zinc/19/10/31/563191031.db2.gz XMWQKCXBRDSANC-PTNGSMBKSA-N 0 0 437.294 0.478 1 0 ICAFRN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1ncnc2-n1nccn1 ZINC000095594653 563191100 /nfs/dbraw/zinc/19/11/00/563191100.db2.gz RCJMGWHJUQJBHM-UHFFFAOYSA-N 0 0 430.428 0.706 1 0 ICAFRN COCCN1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3C[C@H]12 ZINC000095594842 563191240 /nfs/dbraw/zinc/19/12/40/563191240.db2.gz CJFCSFXHWXKEIS-QGZVFWFLSA-N 0 0 444.463 0.757 1 0 ICAFRN COCCN1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3C[C@@H]12 ZINC000095594843 563191169 /nfs/dbraw/zinc/19/11/69/563191169.db2.gz CJFCSFXHWXKEIS-KRWDZBQOSA-N 0 0 444.463 0.757 1 0 ICAFRN CCOC(=O)Cn1cc(-c2ccc(NC(=O)c3cn(CCOC(C)=O)nn3)cc2)nn1 ZINC000095595468 563191376 /nfs/dbraw/zinc/19/13/76/563191376.db2.gz PEGUUWDYAZPQPX-UHFFFAOYSA-N 0 0 427.421 0.915 1 0 ICAFRN CCOC(=O)Cn1cc(C(=O)Nc2cccc(-c3cn(CCOC(C)=O)nn3)c2)nn1 ZINC000095596554 563191614 /nfs/dbraw/zinc/19/16/14/563191614.db2.gz OLYOMYJKGNVWHO-UHFFFAOYSA-N 0 0 427.421 0.915 1 0 ICAFRN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1ncnc2-n1cncn1 ZINC000095596773 563191617 /nfs/dbraw/zinc/19/16/17/563191617.db2.gz XSJMPFCIZCKWDR-UHFFFAOYSA-N 0 0 430.428 0.706 1 0 ICAFRN CC(=O)N1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3C[C@H]12 ZINC000095597080 563191811 /nfs/dbraw/zinc/19/18/11/563191811.db2.gz OIZWVVIAOFODJX-MRXNPFEDSA-N 0 0 428.420 0.657 1 0 ICAFRN CC(=O)N1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3C[C@@H]12 ZINC000095597081 563191804 /nfs/dbraw/zinc/19/18/04/563191804.db2.gz OIZWVVIAOFODJX-INIZCTEOSA-N 0 0 428.420 0.657 1 0 ICAFRN O=C(N=c1[nH]c2ccc(S(=O)(=O)NCc3cc(F)cc(F)c3)cc2[nH]1)NCCO ZINC000095597515 563191871 /nfs/dbraw/zinc/19/18/71/563191871.db2.gz MLLSFHWHVNEUIK-UHFFFAOYSA-N 0 0 425.417 0.855 1 0 ICAFRN CCOC(=O)Cn1cc(C(=O)Nc2cccc(-c3cn(CC(=O)OCC)nn3)c2)nn1 ZINC000095598225 563192040 /nfs/dbraw/zinc/19/20/40/563192040.db2.gz KMLDGKYIZAJQLH-UHFFFAOYSA-N 0 0 427.421 0.915 1 0 ICAFRN CCOC(=O)Cn1cc(-c2cccc(NC(=O)c3cn(CCOC(C)=O)nn3)c2)nn1 ZINC000095598253 563192071 /nfs/dbraw/zinc/19/20/71/563192071.db2.gz YLFXJPPYHNMCKF-UHFFFAOYSA-N 0 0 427.421 0.915 1 0 ICAFRN Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](NC(=O)c3cnccn3)[C@H](CO)O2)cc1 ZINC000095599510 563192392 /nfs/dbraw/zinc/19/23/92/563192392.db2.gz DDPFGBWVBZCTOM-WDYCEAGBSA-N 0 0 434.518 0.792 1 0 ICAFRN COc1ccccc1S(=O)(=O)N[C@H]1CC[C@@H](CC(=O)N2CCN(C)CC2)O[C@H]1CO ZINC000095600582 563192655 /nfs/dbraw/zinc/19/26/55/563192655.db2.gz BMWSYQFQMBOYKL-BQFCYCMXSA-N 0 0 441.550 0.046 1 0 ICAFRN C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O[C@@H]1O[C@H](C(=O)[O-])C[C@H](O)[C@@H]1O)[C@@H]3O5 ZINC000095607293 563194149 /nfs/dbraw/zinc/19/41/49/563194149.db2.gz CWMQXBPTKBKIND-DIIXXUCDSA-N 0 0 445.468 0.144 1 0 ICAFRN CCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NS(C)(=O)=O)cc3C(=O)N2C)O1 ZINC000095891861 563194948 /nfs/dbraw/zinc/19/49/48/563194948.db2.gz ZTIMHQMFVFGDGX-KMFMINBZSA-N 0 0 425.507 0.965 1 0 ICAFRN COC[C@H]1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2 ZINC000095909331 291312633 /nfs/dbraw/zinc/31/26/33/291312633.db2.gz GBMIWIKPOUJCQG-SCOUNQTBSA-N 0 0 438.517 0.654 1 0 biogenic,in-vitro ICAFRN COC[C@H]1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000095909333 291312627 /nfs/dbraw/zinc/31/26/27/291312627.db2.gz ROMQEKCQDQVNAP-SZUWUOETSA-N 0 0 438.517 0.653 1 0 biogenic,in-vitro ICAFRN COc1ccc(OC)c(C(=O)OCc2ccccc2)c1O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095909773 291314245 /nfs/dbraw/zinc/31/42/45/291314245.db2.gz DKWMCVOTTUDOPP-LZHVCYTJSA-N 0 0 448.468 0.903 1 0 biogenic,in-vitro ICAFRN COC[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2O ZINC000095911187 291312635 /nfs/dbraw/zinc/31/26/35/291312635.db2.gz QUXWIWHCRYAGON-ABGPSEMLSA-N 0 0 438.517 0.654 1 0 biogenic,in-vitro ICAFRN C/C(=C\COc1c2occc2cc2ccc(=O)oc21)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095912082 291310057 /nfs/dbraw/zinc/31/00/57/291310057.db2.gz JAMDNPCHLLAAKD-MLDFUTMUSA-N 0 0 448.424 0.681 1 0 biogenic,in-vitro ICAFRN COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000095912621 291313215 /nfs/dbraw/zinc/31/32/15/291313215.db2.gz IOLBEAHZOMGAMR-GTVLSUKOSA-N 0 0 430.409 0.689 1 0 biogenic,in-vitro ICAFRN COC[C@@H]1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000095912746 291312651 /nfs/dbraw/zinc/31/26/51/291312651.db2.gz LKQZANFJJKHPQL-ULCVOCRNSA-N 0 0 438.517 0.653 1 0 biogenic,in-vitro ICAFRN COc1ccc2c(c1O)O[C@H]1c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 ZINC000095912833 291314656 /nfs/dbraw/zinc/31/46/56/291314656.db2.gz SODZZSVBHUWRIB-CURKMXJFSA-N 0 0 448.424 0.189 1 0 biogenic,in-vitro ICAFRN Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000095913429 291315467 /nfs/dbraw/zinc/31/54/67/291315467.db2.gz VBXLXFFUIGVIKE-VGPNJZJNSA-N 0 0 434.397 0.097 1 0 biogenic,in-vitro ICAFRN O=Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](OC(=O)/C=C\c3ccc(O)cc3)[C@H](O)[C@H]2O)cc1 ZINC000095913817 291317880 /nfs/dbraw/zinc/31/78/80/291317880.db2.gz UUSUOYGDBHFQCH-NPHXAMHDSA-N 0 0 430.409 0.648 1 0 biogenic,in-vitro ICAFRN O=Cc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C\c3ccc(O)cc3)[C@H]2O)cc1 ZINC000095913818 291317853 /nfs/dbraw/zinc/31/78/53/291317853.db2.gz MZTWPATZCJDWOC-GHUWHOLXSA-N 0 0 430.409 0.648 1 0 biogenic,in-vitro ICAFRN COc1cc(=O)c2c(O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)coc-2c1 ZINC000095914574 291313203 /nfs/dbraw/zinc/31/32/03/291313203.db2.gz OFUWGCQDMVDLIR-QAGBHRCTSA-N 0 0 446.408 0.353 1 0 biogenic,in-vitro ICAFRN COc1ccc([C@H]2Cc3cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C(=O)O2)cc1 ZINC000095915116 291314671 /nfs/dbraw/zinc/31/46/71/291314671.db2.gz CQQWKLDNRLSJJV-NEPPRBGKSA-N 0 0 448.424 0.034 1 0 biogenic,in-vitro ICAFRN COC[C@@H]1C(=O)[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2 ZINC000095919403 291312649 /nfs/dbraw/zinc/31/26/49/291312649.db2.gz QSPHFOZVLYDBAK-UDTWJHSZSA-N 0 0 438.517 0.654 1 0 biogenic,in-vitro ICAFRN OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@H]2CCC[C@H]2OCc2ccccc2)[C@H](O)[C@@H]1O ZINC000096169053 563195374 /nfs/dbraw/zinc/19/53/74/563195374.db2.gz XSVRBMOJKPAIJX-AHPXDZTLSA-N 0 0 441.488 0.988 1 0 ICAFRN OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@@H]2CCC[C@H]2OCc2ccccc2)[C@H](O)[C@@H]1O ZINC000096169054 563195355 /nfs/dbraw/zinc/19/53/55/563195355.db2.gz XSVRBMOJKPAIJX-LLBDEHLISA-N 0 0 441.488 0.988 1 0 ICAFRN COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3F)C2)nc(CO)c1F ZINC000096173882 563196008 /nfs/dbraw/zinc/19/60/08/563196008.db2.gz XRSXOJBUXUSELV-JEOXALJRSA-N 0 0 436.394 0.723 1 0 ICAFRN O=C(N[C@H](C(=O)N1CC[C@H]2OCC(=O)[C@H]21)C1CCCCC1)c1cccc(-n2cnnn2)c1 ZINC000096174262 563196055 /nfs/dbraw/zinc/19/60/55/563196055.db2.gz VHBCENDEKXXWEY-HSALFYBXSA-N 0 0 438.488 0.910 1 0 ICAFRN Cc1ccc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2c1 ZINC000096175381 563196166 /nfs/dbraw/zinc/19/61/66/563196166.db2.gz ZVCWTCOSNLVQCJ-FTWQHDNSSA-N 0 0 435.864 0.021 1 0 ICAFRN Cc1ccn2c(c1)nn(Cc1cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc1Cl)c2=O ZINC000096175388 563196161 /nfs/dbraw/zinc/19/61/61/563196161.db2.gz CXJLFEUOYRANNP-FTWQHDNSSA-N 0 0 435.864 0.021 1 0 ICAFRN COc1ccccc1N1CCN(CCNC(=O)Cn2nc(-n3ccnc3)ccc2=O)CC1 ZINC000096301062 563197443 /nfs/dbraw/zinc/19/74/43/563197443.db2.gz ZUCJFDAHTYHJNA-UHFFFAOYSA-N 0 0 437.504 0.376 1 0 in-vitro ICAFRN CC(=O)O[C@@H]1O[C@@H]([C@H]2c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)[C@H](O)[C@@H](O)[C@H]1O ZINC000096902284 291310866 /nfs/dbraw/zinc/31/08/66/291310866.db2.gz ANCSMTDJGPZSRP-ZKQYTOOUSA-N 0 0 430.409 0.453 1 0 biogenic,in-vitro ICAFRN CCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NCCc2ccccc2)n1 ZINC000096902329 563197458 /nfs/dbraw/zinc/19/74/58/563197458.db2.gz ZVBJDUHMDPOHNF-WVSUBDOOSA-N 0 0 428.493 0.914 1 0 ICAFRN Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCCCCC[C@@H]2C[C@@H]2C[C@H](O)CO)c1=O ZINC000096902743 563197519 /nfs/dbraw/zinc/19/75/19/563197519.db2.gz KOBAGMZQOZGWAF-XRNRSJMDSA-N 0 0 440.537 0.289 1 0 ICAFRN Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCCCCC[C@@H]2C[C@H]2C[C@H](O)CO)c1=O ZINC000096902745 563197523 /nfs/dbraw/zinc/19/75/23/563197523.db2.gz KOBAGMZQOZGWAF-UHBLESBASA-N 0 0 440.537 0.289 1 0 ICAFRN O=C(CO)N1CCN(c2ccc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCN1 ZINC000096903303 563197478 /nfs/dbraw/zinc/19/74/78/563197478.db2.gz BDUIUTHDROJWGP-AWEZNQCLSA-N 0 0 434.428 0.397 1 0 ICAFRN COC[C@@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@@H]2O1 ZINC000096927623 563198211 /nfs/dbraw/zinc/19/82/11/563198211.db2.gz ZGJQAERTHNIMRJ-BBRMVZONSA-N 0 0 449.410 0.979 1 0 ICAFRN COC[C@H]1CCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4F)cn3C[C@H]2O1 ZINC000096927624 563198165 /nfs/dbraw/zinc/19/81/65/563198165.db2.gz ZGJQAERTHNIMRJ-CZUORRHYSA-N 0 0 449.410 0.979 1 0 ICAFRN COC(=O)[C@@H](NCP1(=O)OCC(OCn2cnc3c2nc(N)[nH]c3=O)CO1)C(C)C ZINC000096935051 563199378 /nfs/dbraw/zinc/19/93/78/563199378.db2.gz YKTKHHLEKHAPQT-VSBPUJBKSA-N 0 0 444.385 0.029 1 0 ICAFRN COC(=O)[C@H](NCP1(=O)OCC(OCn2cnc3c2nc(N)[nH]c3=O)CO1)C(C)C ZINC000096935052 563199398 /nfs/dbraw/zinc/19/93/98/563199398.db2.gz YKTKHHLEKHAPQT-VUGGPQIASA-N 0 0 444.385 0.029 1 0 ICAFRN CNC(=O)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCO1 ZINC000096937688 563199655 /nfs/dbraw/zinc/19/96/55/563199655.db2.gz HRKPCHJCXHFRFP-ZDUSSCGKSA-N 0 0 437.407 0.975 1 0 ICAFRN O=C(NO)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCO1 ZINC000096937689 563199643 /nfs/dbraw/zinc/19/96/43/563199643.db2.gz FAOLDZNVKXIZCS-LBPRGKRZSA-N 0 0 439.379 0.734 1 0 ICAFRN CC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(N)=O)CC3)c(F)c2)C(=O)O1 ZINC000096937691 563199660 /nfs/dbraw/zinc/19/96/60/563199660.db2.gz HZBCBLCVUCPFQK-LBPRGKRZSA-N 0 0 428.465 0.932 1 0 ICAFRN COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(N)=O)CC3)c(F)c2)C(=O)O1 ZINC000096937693 563199657 /nfs/dbraw/zinc/19/96/57/563199657.db2.gz FEKXCZBHUWJYBZ-NSHDSACASA-N 0 0 444.464 0.516 1 0 ICAFRN COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCON(C(N)=O)CC3)c(F)c2)C(=O)O1 ZINC000096937694 563199649 /nfs/dbraw/zinc/19/96/49/563199649.db2.gz LZGAWJXUAFEIPB-NSHDSACASA-N 0 0 445.448 0.943 1 0 ICAFRN COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(C)=O)CC3)c(F)c2)C(=O)O1 ZINC000096937705 563199652 /nfs/dbraw/zinc/19/96/52/563199652.db2.gz FGSZVQXUHRVWOJ-AWEZNQCLSA-N 0 0 425.486 0.845 1 0 ICAFRN COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(C)=O)CC3)c(F)c2)C(=O)O1 ZINC000096937707 563199626 /nfs/dbraw/zinc/19/96/26/563199626.db2.gz YMAWQZQAHFZIGD-ZDUSSCGKSA-N 0 0 443.476 0.984 1 0 ICAFRN C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)[C@H](C)CC)[C@H](OC(=O)[C@@H](C)CC)[C@@H]1O ZINC000137593424 560044624 /nfs/dbraw/zinc/04/46/24/560044624.db2.gz AYEJNUCPRPFJIX-UREFAWQSSA-N 0 0 430.494 0.877 1 0 biogenic ICAFRN C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)[C@@H](C)CC)[C@H](OC(=O)[C@@H](C)CC)[C@@H]1O ZINC000137593484 560044606 /nfs/dbraw/zinc/04/46/06/560044606.db2.gz AYEJNUCPRPFJIX-NKPZHLMYSA-N 0 0 430.494 0.877 1 0 biogenic ICAFRN Cc1c2ccc(N)cc2oc(=O)c1CC(=O)NCCCC[C@H](NC(=O)CC[NH3+])C(=O)[O-] ZINC000219962475 999213517 /nfs/dbraw/zinc/21/35/17/999213517.db2.gz BXZFTTVQAOLWHY-INIZCTEOSA-N 0 0 432.477 0.431 1 0 in-vitro ICAFRN COc1cc(C(=O)O[C@H]2C[C@@H](n3cc(C)c(=O)[nH]c3=O)O[C@H]2CO)cc(OC)c1OC ZINC000012463231 522172686 /nfs/dbraw/zinc/17/26/86/522172686.db2.gz DPULHNLEGSNNNS-RCBQFDQVSA-N 0 0 436.417 0.376 2 0 ICAFRN COc1cc(C(=O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@H]2CO)cc(OC)c1OC ZINC000012463232 522171138 /nfs/dbraw/zinc/17/11/38/522171138.db2.gz DPULHNLEGSNNNS-VBNZEHGJSA-N 0 0 436.417 0.376 2 0 ICAFRN O=C(Nc1snnc1C(=O)N1CCOCC1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000033435757 556564440 /nfs/dbraw/zinc/56/44/40/556564440.db2.gz MPGYXNAPFDKYPB-QWHCGFSZSA-N 0 0 430.490 0.823 2 0 ICAFRN COC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C ZINC000002928317 562930642 /nfs/dbraw/zinc/93/06/42/562930642.db2.gz XTXPCZZTDDPBDP-UHFFFAOYSA-N 0 0 431.470 0.914 3 0 ICAFRN O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(c2ccccc2F)CC1 ZINC000003055139 132261111 /nfs/dbraw/zinc/26/11/11/132261111.db2.gz MOVIHQDZILCXLN-UHFFFAOYSA-N 0 0 440.541 0.763 3 0 ICAFRN CCN(C(=O)CSc1nnc(Cc2ccccc2F)n1N)[C@@H]1CCS(=O)(=O)C1 ZINC000003361444 562934839 /nfs/dbraw/zinc/93/48/39/562934839.db2.gz VWUKPTNTUFLFOF-CYBMUJFWSA-N 0 0 427.527 0.850 3 0 ICAFRN Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)C(C)C)cc1 ZINC000003419454 562935540 /nfs/dbraw/zinc/93/55/40/562935540.db2.gz ZXYROMNDYCPJKL-WMLDXEAASA-N 0 0 446.547 0.144 3 0 ICAFRN Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)C(C)C)cc1 ZINC000003419459 562935552 /nfs/dbraw/zinc/93/55/52/562935552.db2.gz ZXYROMNDYCPJKL-RHSMWYFYSA-N 0 0 446.547 0.144 3 0 ICAFRN O=C(CCCN1C(=O)c2cccnc2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1 ZINC000003959093 562940066 /nfs/dbraw/zinc/94/00/66/562940066.db2.gz BQRRUJHHMVPWSQ-UHFFFAOYSA-N 0 0 434.452 0.898 3 0 ICAFRN COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1 ZINC000004110463 562942011 /nfs/dbraw/zinc/94/20/11/562942011.db2.gz BZLKESXDRIKDHF-UHFFFAOYSA-N 0 0 446.485 0.553 3 0 ICAFRN CCOc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1 ZINC000004111935 562942104 /nfs/dbraw/zinc/94/21/04/562942104.db2.gz ALMFKUDQRLYYHG-CYBMUJFWSA-N 0 0 436.490 0.810 3 0 ICAFRN CCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)C1 ZINC000004111936 562942087 /nfs/dbraw/zinc/94/20/87/562942087.db2.gz ALMFKUDQRLYYHG-ZDUSSCGKSA-N 0 0 436.490 0.810 3 0 ICAFRN Cn1c2ccc(S(=O)(=O)NCCC(=O)Nc3ccccc3F)cc2c(=O)n(C)c1=O ZINC000004437125 562943378 /nfs/dbraw/zinc/94/33/78/562943378.db2.gz ZKKGLJQEGOETBR-UHFFFAOYSA-N 0 0 434.449 0.683 3 0 ICAFRN C=C1C(=O)O[C@@H]2C=C(CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 ZINC000005496711 562944003 /nfs/dbraw/zinc/94/40/03/562944003.db2.gz XUMWIQSSHLAZBI-KVTZNLTOSA-N 0 0 434.441 0.753 3 0 ICAFRN C=C1C(=O)O[C@@H]2C=C(CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12 ZINC000005496712 562944027 /nfs/dbraw/zinc/94/40/27/562944027.db2.gz XUMWIQSSHLAZBI-HDTQMXPXSA-N 0 0 434.441 0.753 3 0 ICAFRN CN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000006577479 562947659 /nfs/dbraw/zinc/94/76/59/562947659.db2.gz CAUBUZUYXYKLTH-UHFFFAOYSA-N 0 0 448.545 0.864 3 0 ICAFRN COCCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008583419 536563792 /nfs/dbraw/zinc/56/37/92/536563792.db2.gz SJBVHQHDOXAKNN-UHFFFAOYSA-N 0 0 443.547 0.299 3 0 ICAFRN Cn1c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2n(C)c(=O)c1=O ZINC000008596530 132285316 /nfs/dbraw/zinc/28/53/16/132285316.db2.gz JEHCTFNESUFHPU-UHFFFAOYSA-N 0 0 432.477 0.887 3 0 ICAFRN Cn1c2ccc(S(=O)(=O)NCCC(=O)NC3CCCCCC3)cc2c(=O)n(C)c1=O ZINC000008671105 562960790 /nfs/dbraw/zinc/96/07/90/562960790.db2.gz GQVKYRSOSAVGRX-UHFFFAOYSA-N 0 0 436.534 0.745 3 0 ICAFRN CCN(C(=O)CSc1nnc(Cc2ccccc2F)n1N)[C@H]1CCS(=O)(=O)C1 ZINC000008671366 562960842 /nfs/dbraw/zinc/96/08/42/562960842.db2.gz VWUKPTNTUFLFOF-ZDUSSCGKSA-N 0 0 427.527 0.850 3 0 ICAFRN CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C ZINC000008671705 562960934 /nfs/dbraw/zinc/96/09/34/562960934.db2.gz HLXZASIIJRLWER-UHFFFAOYSA-N 0 0 436.534 0.697 3 0 ICAFRN COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@@H](O)[C@@H](O)[C@H]2O)N1CC(c1ccccc1)c1ccccc1 ZINC000008679956 562961417 /nfs/dbraw/zinc/96/14/17/562961417.db2.gz OJCNLBWMVLAYRR-LPDXNUGJSA-N 0 0 427.497 0.652 3 0 ICAFRN NC(=O)c1noc(C(=O)N(CC(=O)NC2CCCC2)Cc2ccc3c(c2)OCO3)c1N ZINC000008680648 562961638 /nfs/dbraw/zinc/96/16/38/562961638.db2.gz PAANDDIGVHKTTC-UHFFFAOYSA-N 0 0 429.433 0.786 3 0 ICAFRN COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1OC ZINC000008828548 562964553 /nfs/dbraw/zinc/96/45/53/562964553.db2.gz LHGGEEIINOJPAO-UHFFFAOYSA-N 0 0 433.486 0.775 3 0 ICAFRN COc1ccc(NC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1S(N)(=O)=O ZINC000008897861 562965843 /nfs/dbraw/zinc/96/58/43/562965843.db2.gz JNZCHOAVWPWCFW-JTQLQIEISA-N 0 0 438.487 0.408 3 0 ICAFRN COc1ccc(NC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)cc1S(N)(=O)=O ZINC000008897867 562965864 /nfs/dbraw/zinc/96/58/64/562965864.db2.gz JNZCHOAVWPWCFW-SNVBAGLBSA-N 0 0 438.487 0.408 3 0 ICAFRN CC[C@@H](C)NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1 ZINC000009266027 562968638 /nfs/dbraw/zinc/96/86/38/562968638.db2.gz VVWLIYLWYKRFNC-OAHLLOKOSA-N 0 0 446.595 0.972 3 0 ICAFRN CC[C@H](C)NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1 ZINC000009266029 562968652 /nfs/dbraw/zinc/96/86/52/562968652.db2.gz VVWLIYLWYKRFNC-HNNXBMFYSA-N 0 0 446.595 0.972 3 0 ICAFRN CC(C)NC(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1 ZINC000009266055 562968664 /nfs/dbraw/zinc/96/86/64/562968664.db2.gz NLPKLSQJOWWGKP-UHFFFAOYSA-N 0 0 432.568 0.582 3 0 ICAFRN CCCNC(=O)Cn1cc(S(=O)(=O)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1 ZINC000009266059 562968629 /nfs/dbraw/zinc/96/86/29/562968629.db2.gz KULRBTXGXBVSSG-UHFFFAOYSA-N 0 0 432.568 0.583 3 0 ICAFRN CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)/C=C/c1ccccc1 ZINC000009500416 562972430 /nfs/dbraw/zinc/97/24/30/562972430.db2.gz QLSQLGIYAGCLEZ-WYMLVPIESA-N 0 0 437.543 0.925 3 0 ICAFRN O=C(NCc1nnnn1-c1cccc(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009570680 562973328 /nfs/dbraw/zinc/97/33/28/562973328.db2.gz OJKLIEKPXMHTPJ-UHFFFAOYSA-N 0 0 446.464 0.752 3 0 ICAFRN CC1CCC(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1 ZINC000009636515 562974550 /nfs/dbraw/zinc/97/45/50/562974550.db2.gz ZLTDVXVZGCSCJG-UHFFFAOYSA-N 0 0 436.534 0.553 3 0 ICAFRN C[C@H]1CCCC[C@@H]1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000009636527 526256871 /nfs/dbraw/zinc/25/68/71/526256871.db2.gz TUQQIRGJIYMMIM-BBRMVZONSA-N 0 0 436.534 0.553 3 0 ICAFRN C[C@@H]1CCCC[C@H]1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000009636530 562974590 /nfs/dbraw/zinc/97/45/90/562974590.db2.gz TUQQIRGJIYMMIM-CZUORRHYSA-N 0 0 436.534 0.553 3 0 ICAFRN O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)NCc1ccccn1 ZINC000009694051 132326484 /nfs/dbraw/zinc/32/64/84/132326484.db2.gz ALLNONIQKKQKAT-UHFFFAOYSA-N 0 0 430.486 0.908 3 0 ICAFRN CCOC(=O)C1CCN(C(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn32)CC1 ZINC000009743464 562976436 /nfs/dbraw/zinc/97/64/36/562976436.db2.gz KQRRRSUIXCNARG-UHFFFAOYSA-N 0 0 429.525 0.610 3 0 ICAFRN Cn1c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)NCc3ccco3)cc2n(C)c(=O)c1=O ZINC000009961248 562977989 /nfs/dbraw/zinc/97/79/89/562977989.db2.gz MHWHKQWMOPGWAO-MRXNPFEDSA-N 0 0 446.485 0.300 3 0 ICAFRN Cn1c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)NCc3ccco3)cc2n(C)c(=O)c1=O ZINC000009961251 562977971 /nfs/dbraw/zinc/97/79/71/562977971.db2.gz MHWHKQWMOPGWAO-INIZCTEOSA-N 0 0 446.485 0.300 3 0 ICAFRN Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 ZINC000012486894 562982496 /nfs/dbraw/zinc/98/24/96/562982496.db2.gz JKHOULTUQWDRCV-UHFFFAOYSA-N 0 0 425.492 0.104 3 0 ICAFRN C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000013135917 562985116 /nfs/dbraw/zinc/98/51/16/562985116.db2.gz GTOMYFZNHUVMFD-JLSDUUJJSA-N 0 0 447.513 0.986 3 0 ICAFRN C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 ZINC000013478651 562989185 /nfs/dbraw/zinc/98/91/85/562989185.db2.gz WRFLXTGFWIGQEW-NKSMMXSWSA-N 0 0 439.472 0.429 3 0 ICAFRN C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)[C@H]2CCC(=O)N2)C3)c1 ZINC000013478653 562989198 /nfs/dbraw/zinc/98/91/98/562989198.db2.gz WRFLXTGFWIGQEW-LBACHLBRSA-N 0 0 439.472 0.429 3 0 ICAFRN O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCc1ccco1 ZINC000013521398 132349224 /nfs/dbraw/zinc/34/92/24/132349224.db2.gz DYCGNWQNCQYRMX-UHFFFAOYSA-N 0 0 435.458 0.342 3 0 ICAFRN Cc1cccnc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000013521527 562991328 /nfs/dbraw/zinc/99/13/28/562991328.db2.gz XAKSQJIEARNRFD-UHFFFAOYSA-N 0 0 431.474 0.248 3 0 ICAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2Nc3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(C)=O)C3=N1 ZINC000013656309 562999432 /nfs/dbraw/zinc/99/94/32/562999432.db2.gz PGQJVHAXYVQHBP-PCMMCCAGSA-N 0 0 427.413 0.525 3 0 ICAFRN COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(C(C)=O)C3=N1 ZINC000013656334 562999384 /nfs/dbraw/zinc/99/93/84/562999384.db2.gz AKXKZRVXNUQQPH-JKXTWKSPSA-N 0 0 441.440 0.549 3 0 ICAFRN COC(=O)[C@@H]1C[C@]2(O)[C@@H](C[C@H](O)[C@H](O)[C@@H]2O)N1CC(c1ccccc1)c1ccccc1 ZINC000013660949 562999542 /nfs/dbraw/zinc/99/95/42/562999542.db2.gz OJCNLBWMVLAYRR-HAGWKEGXSA-N 0 0 427.497 0.652 3 0 ICAFRN CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)NC1CC1 ZINC000015935315 563018615 /nfs/dbraw/zinc/01/86/15/563018615.db2.gz JZXINZMLOBOMEF-JSRQGNBESA-N 0 0 427.542 0.679 3 0 ICAFRN CN(C)C(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000015937140 563019167 /nfs/dbraw/zinc/01/91/67/563019167.db2.gz RLOGZEHDXBZHTN-HVMFNXBNSA-N 0 0 449.548 0.685 3 0 ICAFRN CCCCNC(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000015937143 563019189 /nfs/dbraw/zinc/01/91/89/563019189.db2.gz PFOMKVCHGYUMJP-JSRQGNBESA-N 0 0 427.542 0.776 3 0 ICAFRN CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)N1CCCC1 ZINC000015937157 563019171 /nfs/dbraw/zinc/01/91/71/563019171.db2.gz JJAKCBQQSGCPQA-JSRQGNBESA-N 0 0 425.526 0.482 3 0 ICAFRN CCN1C(=O)[C@H]2[C@@H](c3ccc(OC)cc3)N3C(=O)CN(CCOC)C(=O)[C@@]3(C)[C@H]2C1=O ZINC000015941139 563019412 /nfs/dbraw/zinc/01/94/12/563019412.db2.gz NQYPISDMCQLZSS-OZQHCQBDSA-N 0 0 429.473 0.447 3 0 ICAFRN COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(CC4CC4)C(=O)[C@@]3(C)[C@H]2C1=O ZINC000015941172 563019416 /nfs/dbraw/zinc/01/94/16/563019416.db2.gz JYHZRXJCSQBKCO-OZQHCQBDSA-N 0 0 443.456 0.256 3 0 ICAFRN CC(=O)N1CCOc2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc21 ZINC000015941880 563019574 /nfs/dbraw/zinc/01/95/74/563019574.db2.gz USWHJUSAFXTWGR-UHFFFAOYSA-N 0 0 439.515 0.600 3 0 ICAFRN C[C@@H]1CCCC[C@@H]1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000015943958 563020027 /nfs/dbraw/zinc/02/00/27/563020027.db2.gz TUQQIRGJIYMMIM-CJNGLKHVSA-N 0 0 436.534 0.553 3 0 ICAFRN C[C@H]1CCCC[C@H]1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000015943960 563020061 /nfs/dbraw/zinc/02/00/61/563020061.db2.gz TUQQIRGJIYMMIM-XJKSGUPXSA-N 0 0 436.534 0.553 3 0 ICAFRN CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@@H]1C ZINC000015951954 563020307 /nfs/dbraw/zinc/02/03/07/563020307.db2.gz NKOWCSRAKFBMBW-GFCCVEGCSA-N 0 0 425.463 0.335 3 0 ICAFRN CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2ccc(C)cc2)NC(=O)N[C@H]1C ZINC000015951956 563020320 /nfs/dbraw/zinc/02/03/20/563020320.db2.gz NKOWCSRAKFBMBW-LBPRGKRZSA-N 0 0 425.463 0.335 3 0 ICAFRN COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCC(C)(C)N2CCOCC2)c1OC ZINC000019221175 563022426 /nfs/dbraw/zinc/02/24/26/563022426.db2.gz LMYJRAINNBVMAX-SFHVURJKSA-N 0 0 448.564 0.621 3 0 ICAFRN COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCC(C)(C)N2CCOCC2)c1OC ZINC000019221182 563022486 /nfs/dbraw/zinc/02/24/86/563022486.db2.gz LMYJRAINNBVMAX-GOSISDBHSA-N 0 0 448.564 0.621 3 0 ICAFRN COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(C)CC3)c3ccccc3c2=O)cc1 ZINC000020107270 563023611 /nfs/dbraw/zinc/02/36/11/563023611.db2.gz QOBRSKDFRHPBNL-UHFFFAOYSA-N 0 0 435.484 0.898 3 0 ICAFRN CN1CCN(C(=O)Cn2c3ccc(S(=O)(=O)NCc4ccccc4)cc3oc2=O)CC1 ZINC000020356763 563024593 /nfs/dbraw/zinc/02/45/93/563024593.db2.gz PVMNMRBRZVBNEX-UHFFFAOYSA-N 0 0 444.513 0.847 3 0 ICAFRN COc1ccc(CN2CCN(C(=O)Cn3ncn4cccc4c3=O)CC2)c(OC)c1OC ZINC000020467158 563024996 /nfs/dbraw/zinc/02/49/96/563024996.db2.gz ZSIJDWBTPWWLQC-UHFFFAOYSA-N 0 0 441.488 0.866 3 0 ICAFRN O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCN(Cc2ccccc2)CC1 ZINC000020729461 563025065 /nfs/dbraw/zinc/02/50/65/563025065.db2.gz WCBASLBATHSDAH-UHFFFAOYSA-N 0 0 436.578 0.620 3 0 ICAFRN Cn1c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2n(C)c(=O)c1=O ZINC000033363006 563084399 /nfs/dbraw/zinc/08/43/99/563084399.db2.gz YUCYIHZNGCCRIW-UHFFFAOYSA-N 0 0 428.514 0.744 3 0 ICAFRN O=C(C[C@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCN1CCOCC1 ZINC000036383269 563094186 /nfs/dbraw/zinc/09/41/86/563094186.db2.gz QERUIQRPSUMMFH-KRWDZBQOSA-N 0 0 428.455 0.844 3 0 ICAFRN O=C(C[C@@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCN1CCOCC1 ZINC000036383270 563094232 /nfs/dbraw/zinc/09/42/32/563094232.db2.gz QERUIQRPSUMMFH-QGZVFWFLSA-N 0 0 428.455 0.844 3 0 ICAFRN Nc1oc2ccccc2c1C(=O)Cc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000036383810 291316053 /nfs/dbraw/zinc/31/60/53/291316053.db2.gz FSCPLBXCTGZFSA-QKYBYQKWSA-N 0 0 429.425 0.619 3 0 biogenic,in-vitro ICAFRN O=C(NCCN1CCN(c2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 ZINC000058056255 563143319 /nfs/dbraw/zinc/14/33/19/563143319.db2.gz WDPKHTAHXLXHJH-GOSISDBHSA-N 0 0 446.577 0.749 3 0 aggregator ICAFRN O=C(NCCN1CCN(c2ccccc2)CC1)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 ZINC000058056258 563143302 /nfs/dbraw/zinc/14/33/02/563143302.db2.gz WDPKHTAHXLXHJH-SFHVURJKSA-N 0 0 446.577 0.749 3 0 aggregator ICAFRN Cc1ccccc1CNC(=O)c1ccc2[nH]c([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 ZINC000061896980 563147505 /nfs/dbraw/zinc/14/75/05/563147505.db2.gz HEOSSUJOMPVIMB-LCWAXJCOSA-N 0 0 427.457 0.316 3 0 ICAFRN OCCCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc3c(c2)OCO3)C[C@@H](CO)O1 ZINC000061904013 563148104 /nfs/dbraw/zinc/14/81/04/563148104.db2.gz VBCWGLJUZPMMFH-MAUKXSAKSA-N 0 0 442.476 0.741 3 0 ICAFRN O=C(Nc1cccc(C(F)(F)F)c1)c1csc([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)n1 ZINC000061905811 563148419 /nfs/dbraw/zinc/14/84/19/563148419.db2.gz SSUHLIQZFLYZCC-MBJXGIAVSA-N 0 0 434.392 0.929 3 0 ICAFRN CCOc1ccc(-c2noc(-c3csc([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)n3)n2)cc1 ZINC000061906733 563148662 /nfs/dbraw/zinc/14/86/62/563148662.db2.gz SPSPOTAAJHMXNU-LYYZXLFJSA-N 0 0 435.458 0.774 3 0 ICAFRN CCn1nccc1NC(=O)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 ZINC000061908265 563148995 /nfs/dbraw/zinc/14/89/95/563148995.db2.gz NLPNXIFZXLPNAQ-RDZAWVCESA-N 0 0 434.474 0.280 3 0 ICAFRN O=C(NCc1cccnc1)c1ccc2sc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nc2c1 ZINC000061926500 563149968 /nfs/dbraw/zinc/14/99/68/563149968.db2.gz SFLQKCFMTYKSPB-PLLDYVMSSA-N 0 0 431.470 0.136 3 0 ICAFRN Cc1cc(NC(=O)c2ccc3sc([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nc3c2)n(C)n1 ZINC000061926668 563149962 /nfs/dbraw/zinc/14/99/62/563149962.db2.gz JVZCFEYCQGQQHO-RDZAWVCESA-N 0 0 434.474 0.105 3 0 ICAFRN OC[C@@H]1CN(CCN2CCOCC2)C[C@H](n2cnc3c2ncnc3NC2CCCC2)O1 ZINC000061928154 563150270 /nfs/dbraw/zinc/15/02/70/563150270.db2.gz PYJXGSBOOFMDQI-ZWKOTPCHSA-N 0 0 431.541 0.705 3 0 ICAFRN O=C(NCc1cccc(C(F)(F)F)c1)c1csc([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)n1 ZINC000061928605 563150381 /nfs/dbraw/zinc/15/03/81/563150381.db2.gz BPTZPYVOIUHVLW-GZBLMMOJSA-N 0 0 448.419 0.607 3 0 ICAFRN COC(=O)[C@@H](Cc1ccccc1)NC(=O)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O ZINC000061935959 563150851 /nfs/dbraw/zinc/15/08/51/563150851.db2.gz RIULZWYYXGLLCC-SFNKJDCFSA-N 0 0 445.472 0.174 3 0 ICAFRN COC(=O)c1ccc(CSC2=NC[C@@H]3[C@@H]4C(=O)N(C)C(=O)[C@@H]4[C@](C)(C(=O)OC)N23)cc1 ZINC000061944665 563151017 /nfs/dbraw/zinc/15/10/17/563151017.db2.gz FUKLWTKGZGEAMI-VWEBPMOJSA-N 0 0 445.497 0.923 3 0 ICAFRN COC(=O)C[C@H](NC(=O)Cn1cnc2c1ncnc2NCc1ccccc1)C(=O)OC ZINC000061945222 563151121 /nfs/dbraw/zinc/15/11/21/563151121.db2.gz RZBUYYDSSUGGCC-AWEZNQCLSA-N 0 0 426.433 0.659 3 0 ICAFRN C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCc2cnnn2CCCC1=O ZINC000061945482 563151174 /nfs/dbraw/zinc/15/11/74/563151174.db2.gz IGJDKOMBBXSAPT-FUHIMQAGSA-N 0 0 444.536 0.970 3 0 ICAFRN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)c2ccncc2)OCc2cn(nn2)CCCC1=O ZINC000061945486 563151181 /nfs/dbraw/zinc/15/11/81/563151181.db2.gz NSEOCVGIAYKUAZ-ABSDTBQOSA-N 0 0 444.536 0.970 3 0 ICAFRN C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCc2cnnn2CCCC1=O ZINC000061945488 563151192 /nfs/dbraw/zinc/15/11/92/563151192.db2.gz IGJDKOMBBXSAPT-ZWOKBUDYSA-N 0 0 444.536 0.970 3 0 ICAFRN CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)NC(C)C ZINC000061947085 563151365 /nfs/dbraw/zinc/15/13/65/563151365.db2.gz NTGVIQCBSNLCHA-OIMFZILRSA-N 0 0 444.532 0.784 3 0 ICAFRN CCNC(=O)N(CC)C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12 ZINC000061947086 563151383 /nfs/dbraw/zinc/15/13/83/563151383.db2.gz YVYBGYFRRIMKOQ-MPWIWIEXSA-N 0 0 430.505 0.395 3 0 ICAFRN COC(=O)[C@]1(Cc2ccccc2)N[C@H](CN(C)C(=O)NC(C)C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947092 563151349 /nfs/dbraw/zinc/15/13/49/563151349.db2.gz ZQGCSVDQRJTDEU-MPWIWIEXSA-N 0 0 430.505 0.394 3 0 ICAFRN CCNC(=O)N(C)C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000061947111 563151370 /nfs/dbraw/zinc/15/13/70/563151370.db2.gz QCGVLVWINNSRDJ-MPWIWIEXSA-N 0 0 430.505 0.743 3 0 ICAFRN CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)Nc2ccc(OC)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061947120 563151363 /nfs/dbraw/zinc/15/13/63/563151363.db2.gz ZIQRKTRCYPOBHX-DXEZIKHYSA-N 0 0 432.477 0.684 3 0 ICAFRN CCNC(=O)N(CC)C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000061947126 563151347 /nfs/dbraw/zinc/15/13/47/563151347.db2.gz PCMDWTFRXJSTDV-MPWIWIEXSA-N 0 0 430.505 0.743 3 0 ICAFRN CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)Nc1ccc(OC)cc1 ZINC000061947134 563151343 /nfs/dbraw/zinc/15/13/43/563151343.db2.gz QIVZZOANUVDMQG-DXEZIKHYSA-N 0 0 432.477 0.684 3 0 ICAFRN COC(=O)[C@]1(C)N[C@H](CN(C)C(=O)NC(C)C)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947167 563151361 /nfs/dbraw/zinc/15/13/61/563151361.db2.gz LPRPQCDECXFDIY-MPWIWIEXSA-N 0 0 430.505 0.741 3 0 ICAFRN CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)COC ZINC000061947189 563151377 /nfs/dbraw/zinc/15/13/77/563151377.db2.gz HYFONUYBZRGYHX-YCMMZOLNSA-N 0 0 445.516 0.576 3 0 ICAFRN CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)C(=O)COc1ccccc1 ZINC000061947195 563151368 /nfs/dbraw/zinc/15/13/68/563151368.db2.gz UZMQXCSNCQGXKZ-OQYZPLRDSA-N 0 0 431.489 0.439 3 0 ICAFRN CC[C@@]1(C(=O)OC)N[C@H](CN(C)C(=O)COC)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000061947203 563151379 /nfs/dbraw/zinc/15/13/79/563151379.db2.gz APKJURXMOYDDGN-OQYZPLRDSA-N 0 0 431.489 0.186 3 0 ICAFRN CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(=O)COC ZINC000061947216 563151345 /nfs/dbraw/zinc/15/13/45/563151345.db2.gz JZZVXFJTIQQRPL-OQYZPLRDSA-N 0 0 431.489 0.186 3 0 ICAFRN CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccccc1 ZINC000061947250 563151358 /nfs/dbraw/zinc/15/13/58/563151358.db2.gz RWYUJPOAYAQWKR-UIVXKWKOSA-N 0 0 437.518 0.222 3 0 ICAFRN CCN(C[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1 ZINC000061947267 563151384 /nfs/dbraw/zinc/15/13/84/563151384.db2.gz FRFHSENHZXUEOG-UIVXKWKOSA-N 0 0 437.518 0.140 3 0 ICAFRN Cc1oc(-c2cccs2)nc1CNC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000061947287 563151490 /nfs/dbraw/zinc/15/14/90/563151490.db2.gz VUGWFKMLUXBDGG-FXRKXCAFSA-N 0 0 443.489 0.842 3 0 ICAFRN COC(=O)C[C@H](NC(=O)Cn1cnc2c1ncnc2OCc1ccccc1)C(=O)OC ZINC000061947300 563151466 /nfs/dbraw/zinc/15/14/66/563151466.db2.gz MGLKRGVHBAWDMK-AWEZNQCLSA-N 0 0 427.417 0.626 3 0 ICAFRN C[C@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1 ZINC000061948344 563151566 /nfs/dbraw/zinc/15/15/66/563151566.db2.gz RBRIDSDENRPBEF-FCLICNRPSA-N 0 0 426.510 0.847 3 0 ICAFRN C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1 ZINC000061948366 563151558 /nfs/dbraw/zinc/15/15/58/563151558.db2.gz RBRIDSDENRPBEF-WRANKLGHSA-N 0 0 426.510 0.847 3 0 ICAFRN C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1 ZINC000061948369 563151568 /nfs/dbraw/zinc/15/15/68/563151568.db2.gz RBRIDSDENRPBEF-MXPMBAMNSA-N 0 0 426.510 0.847 3 0 ICAFRN C[C@@H]1COC(=O)[C@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1 ZINC000061948378 563151542 /nfs/dbraw/zinc/15/15/42/563151542.db2.gz RBRIDSDENRPBEF-YNOVSXENSA-N 0 0 426.510 0.847 3 0 ICAFRN C[C@@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@@H](CC(=O)NCCO)C(=O)N1 ZINC000061948464 563151670 /nfs/dbraw/zinc/15/16/70/563151670.db2.gz RBRIDSDENRPBEF-XTYCPRDBSA-N 0 0 426.510 0.847 3 0 ICAFRN C[C@H]1COC(=O)[C@@H](CC(=O)OC(C)(C)C)C/C=C\C[C@H](CC(=O)NCCO)C(=O)N1 ZINC000061948488 563151687 /nfs/dbraw/zinc/15/16/87/563151687.db2.gz RBRIDSDENRPBEF-UVRCXTANSA-N 0 0 426.510 0.847 3 0 ICAFRN C[C@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCCN1CCOCC1 ZINC000095566577 563183570 /nfs/dbraw/zinc/18/35/70/563183570.db2.gz LZJYWHVVKFUVFY-OAQYLSRUSA-N 0 0 428.493 0.993 3 0 ICAFRN C[C@@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCCN1CCOCC1 ZINC000095566578 563183590 /nfs/dbraw/zinc/18/35/90/563183590.db2.gz LZJYWHVVKFUVFY-NRFANRHFSA-N 0 0 428.493 0.993 3 0 ICAFRN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccncc2)OCc2cn(nn2)CCCC1=O ZINC000095566630 563183568 /nfs/dbraw/zinc/18/35/68/563183568.db2.gz NSEOCVGIAYKUAZ-HLIPFELVSA-N 0 0 444.536 0.970 3 0 ICAFRN O=C(/C=C/[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)NC(c1ccccc1)c1ccccc1 ZINC000095566855 563183662 /nfs/dbraw/zinc/18/36/62/563183662.db2.gz IGGDGSVOKQHTGX-DQGVXWCGSA-N 0 0 449.463 0.618 3 0 ICAFRN Cc1nccn1-c1ccc(NC(=O)[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)cc1 ZINC000095570207 563184343 /nfs/dbraw/zinc/18/43/43/563184343.db2.gz VPQRQSXAYLKVMK-KSVNGYGVSA-N 0 0 436.432 0.161 3 0 ICAFRN C[C@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1CCCn1ccnc1 ZINC000095600248 563192602 /nfs/dbraw/zinc/19/26/02/563192602.db2.gz HUYTVMYOBOATOH-HXUWFJFHSA-N 0 0 433.534 0.452 3 0 ICAFRN C[C@@]1(C(=O)NCc2ccccc2)CN(S(C)(=O)=O)CC(=O)N1CCCn1ccnc1 ZINC000095600249 563192543 /nfs/dbraw/zinc/19/25/43/563192543.db2.gz HUYTVMYOBOATOH-FQEVSTJZSA-N 0 0 433.534 0.452 3 0 ICAFRN COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2OC)O1 ZINC000095887291 563194953 /nfs/dbraw/zinc/19/49/53/563194953.db2.gz WAKYUTRBASZCGN-ANQUJSFKSA-N 0 0 429.491 0.556 3 0 ICAFRN