smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNC(O)=NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc(SC)c2C(=O)[O-])cc1 ZINC000026403904 561789249 /nfs/dbraw/zinc/78/92/49/561789249.db2.gz WTLFXORRPFHUNM-UHFFFAOYSA-N -1 2 542.683 4.739 1 30 KJEFLM CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCC)cc1 ZINC000026470875 561790511 /nfs/dbraw/zinc/79/05/11/561790511.db2.gz QKXMCNVPWONZDT-UHFFFAOYSA-N -1 2 530.672 4.573 1 30 KJEFLM CCCCc1nc(SC)c([C@@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026577153 561801067 /nfs/dbraw/zinc/80/10/67/561801067.db2.gz DVNJJOWIFURCFP-MUUNZHRXSA-N -1 2 588.752 4.557 1 30 KJEFLM CCCCc1nc(SC)c([C@](C)(O)C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026577154 561801075 /nfs/dbraw/zinc/80/10/75/561801075.db2.gz DVNJJOWIFURCFP-NDEPHWFRSA-N -1 2 588.752 4.557 1 30 KJEFLM COc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1C1C(O)=CC(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@@H]21 ZINC000028468009 561926500 /nfs/dbraw/zinc/92/65/00/561926500.db2.gz SYGKEZLMQFFZSI-IOWSJCHKSA-N -1 2 554.507 4.935 1 30 KJEFLM COc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1C1C(O)=CC(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@@H]21 ZINC000028468012 561926462 /nfs/dbraw/zinc/92/64/62/561926462.db2.gz SYGKEZLMQFFZSI-FIRIVFDPSA-N -1 2 554.507 4.935 1 30 KJEFLM COc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1C1C(O)=CC(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@H]21 ZINC000028468015 561926475 /nfs/dbraw/zinc/92/64/75/561926475.db2.gz SYGKEZLMQFFZSI-CONSDPRKSA-N -1 2 554.507 4.935 1 30 KJEFLM COc1ccc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc1C1C(O)=CC(O)=C2C(=O)C=C(c3ccc(O)cc3)O[C@H]21 ZINC000028468018 561926450 /nfs/dbraw/zinc/92/64/50/561926450.db2.gz SYGKEZLMQFFZSI-JSOSNVBQSA-N -1 2 554.507 4.935 1 30 KJEFLM CCCCCCCc1noc([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(C)=O)n1 ZINC000044201718 562652552 /nfs/dbraw/zinc/65/25/52/562652552.db2.gz CYIIQVSSGXBWPE-SVBPBHIXSA-N -1 2 611.636 4.683 1 30 KJEFLM CCCCCCCc1noc([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(C)=O)n1 ZINC000044201718 562652551 /nfs/dbraw/zinc/65/25/51/562652551.db2.gz CYIIQVSSGXBWPE-SVBPBHIXSA-N -1 2 611.636 4.683 1 30 KJEFLM C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3C(=O)C(OC)=CC(=O)[C@@]23c2cc(=O)c3c(O)cc(O)cc3o2)[C@@]2(C)CCC[C@@](C)(C(=O)[O-])[C@@H]2C[C@@H]1O ZINC000049778082 562680885 /nfs/dbraw/zinc/68/08/85/562680885.db2.gz IFXOMNGVRBQEDH-SYSMSXLOSA-N -1 2 632.706 4.931 1 30 KJEFLM C=C1[C@H](C[C@@H]2C(C)=CC[C@H]3C(=O)C(OC)=CC(=O)[C@@]23c2cc(O)c3c(=O)cc(O)cc-3o2)[C@@]2(C)CCC[C@@](C)(C(=O)[O-])[C@@H]2C[C@@H]1O ZINC000049778082 562680884 /nfs/dbraw/zinc/68/08/84/562680884.db2.gz IFXOMNGVRBQEDH-SYSMSXLOSA-N -1 2 632.706 4.931 1 30 KJEFLM CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(NC(=NC#N)Nc2ccccc2Br)c1O)N1CCC[C@@H]1C(=O)[O-] ZINC000049781899 562683113 /nfs/dbraw/zinc/68/31/13/562683113.db2.gz CODGMHXCDXLYFF-LJQANCHMSA-N -1 2 627.949 4.513 1 30 KJEFLM COc1ccc2c(c1)nc(-c1ccccc1)nc2O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)[N-]S(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCN(C)C(=O)[C@@H]2C1 ZINC000058548257 562699098 /nfs/dbraw/zinc/69/90/98/562699098.db2.gz UTWLMHCYWQEVDH-JPQKBHJHSA-N -1 2 687.819 4.601 1 30 KJEFLM CCc1cc(F)c2ccccc2c1CNC(=O)c1c2c(c(O)cc1OC)[C@@]1(C)C(=CC([O-])=C(C(C)=O)C1=O)O2 ZINC000059766309 562702216 /nfs/dbraw/zinc/70/22/16/562702216.db2.gz FSXXQAXUJKNDPO-SSEXGKCCSA-N -1 2 531.536 4.703 1 30 in-vitro KJEFLM CCc1cc(F)c2ccccc2c1CNC(=O)c1c2c(c(O)cc1OC)[C@@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O2 ZINC000059766309 562702215 /nfs/dbraw/zinc/70/22/15/562702215.db2.gz FSXXQAXUJKNDPO-SSEXGKCCSA-N -1 2 531.536 4.703 1 30 in-vitro KJEFLM CCc1cc(F)c2ccccc2c1CNC(=O)c1c2c(c(O)cc1OC)[C@@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O2 ZINC000059766309 562702214 /nfs/dbraw/zinc/70/22/14/562702214.db2.gz FSXXQAXUJKNDPO-SSEXGKCCSA-N -1 2 531.536 4.703 1 30 in-vitro KJEFLM COc1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)c(O)cc2[O-])c(OC)c1OC ZINC000082156568 562740771 /nfs/dbraw/zinc/74/07/71/562740771.db2.gz YDIDNFKAUJVHIX-MKICQXMISA-N -1 2 550.560 4.942 1 30 KJEFLM COc1cc(=O)c2c(O)c(OC)c3c4c2c1c1c(OC)cc(=O)c2c(O)c(OC)c(c4c21)C(C(C)=NCCCCS(=O)(=O)[O-])=C(C)C3 ZINC000084655049 562747389 /nfs/dbraw/zinc/74/73/89/562747389.db2.gz SCVLRAITKSLBTL-PTEHHBOZSA-N -1 2 663.701 4.800 1 30 KJEFLM COc1cc(O)c2c(c1C(=O)NCc1c(C)cc(Cl)c3ccccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000084709500 562750329 /nfs/dbraw/zinc/75/03/29/562750329.db2.gz TURKOZADAUULDM-GDLZYMKVSA-N -1 2 533.964 4.964 1 30 KJEFLM COc1cc(O)c2c(c1C(=O)NCc1c(C)cc(Cl)c3ccccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000084709500 562750328 /nfs/dbraw/zinc/75/03/28/562750328.db2.gz TURKOZADAUULDM-GDLZYMKVSA-N -1 2 533.964 4.964 1 30 KJEFLM COc1cc(O)c2c(c1C(=O)NCc1c(C)cc(Cl)c3ccccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000084709500 562750327 /nfs/dbraw/zinc/75/03/27/562750327.db2.gz TURKOZADAUULDM-GDLZYMKVSA-N -1 2 533.964 4.964 1 30 KJEFLM CSc1nnc([N-]S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(C#N)c2)s1 ZINC000095583097 562772846 /nfs/dbraw/zinc/77/28/46/562772846.db2.gz CGFMZRGDBUMZIQ-UHFFFAOYSA-N -1 2 519.033 4.779 1 30 KJEFLM N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(CC(=O)[O-])c1 ZINC000095584491 562773231 /nfs/dbraw/zinc/77/32/31/562773231.db2.gz SXTSYACGDKGPPE-UHFFFAOYSA-N -1 2 526.983 4.950 1 30 KJEFLM N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccc(CC(=O)[O-])cc1 ZINC000095585872 562773775 /nfs/dbraw/zinc/77/37/75/562773775.db2.gz BAMZQMZNIPIFAB-UHFFFAOYSA-N -1 2 526.983 4.950 1 30 KJEFLM N#Cc1ccc(S(=O)(=O)[N-]c2cccc([C@@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)nc1 ZINC000100013646 562806105 /nfs/dbraw/zinc/80/61/05/562806105.db2.gz URHPVQHZDHYCTL-DEOSSOPVSA-N -1 2 505.596 4.614 1 30 KJEFLM N#Cc1ccc(S(=O)(=O)[N-]c2cccc([C@H](c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)nc1 ZINC000100013648 562806084 /nfs/dbraw/zinc/80/60/84/562806084.db2.gz URHPVQHZDHYCTL-XMMPIXPASA-N -1 2 505.596 4.614 1 30 KJEFLM CCc1ccc2ccccc2c1CNC(=O)c1c2c(c(O)cc1OC)[C@@]1(C)C(=CC([O-])=C(C(C)=O)C1=O)O2 ZINC000101510955 562811135 /nfs/dbraw/zinc/81/11/35/562811135.db2.gz CCHJJXMWNNECOU-SSEXGKCCSA-N -1 2 513.546 4.564 1 30 in-vitro KJEFLM CCc1ccc2ccccc2c1CNC(=O)c1c2c(c(O)cc1OC)[C@@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O2 ZINC000101510955 562811134 /nfs/dbraw/zinc/81/11/34/562811134.db2.gz CCHJJXMWNNECOU-SSEXGKCCSA-N -1 2 513.546 4.564 1 30 in-vitro KJEFLM CCc1ccc2ccccc2c1CNC(=O)c1c2c(c(O)cc1OC)[C@@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O2 ZINC000101510955 562811133 /nfs/dbraw/zinc/81/11/33/562811133.db2.gz CCHJJXMWNNECOU-SSEXGKCCSA-N -1 2 513.546 4.564 1 30 in-vitro KJEFLM CCCc1ccc2ccccc2c1CNC(=O)c1c2c(c(O)cc1OC)[C@@]1(C)C(=CC([O-])=C(C(C)=O)C1=O)O2 ZINC000101510960 562811129 /nfs/dbraw/zinc/81/11/29/562811129.db2.gz HYKNSYOVFSMIHV-WJOKGBTCSA-N -1 2 527.573 4.954 1 30 KJEFLM CCCc1ccc2ccccc2c1CNC(=O)c1c2c(c(O)cc1OC)[C@@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O2 ZINC000101510960 562811128 /nfs/dbraw/zinc/81/11/28/562811128.db2.gz HYKNSYOVFSMIHV-WJOKGBTCSA-N -1 2 527.573 4.954 1 30 KJEFLM CCCc1ccc2ccccc2c1CNC(=O)c1c2c(c(O)cc1OC)[C@@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O2 ZINC000101510960 562811127 /nfs/dbraw/zinc/81/11/27/562811127.db2.gz HYKNSYOVFSMIHV-WJOKGBTCSA-N -1 2 527.573 4.954 1 30 KJEFLM COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3c(Cl)cccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000101510963 562811123 /nfs/dbraw/zinc/81/11/23/562811123.db2.gz UWUVZKFRTHKFGR-GDLZYMKVSA-N -1 2 533.964 4.964 1 30 KJEFLM COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3c(Cl)cccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000101510963 562811122 /nfs/dbraw/zinc/81/11/22/562811122.db2.gz UWUVZKFRTHKFGR-GDLZYMKVSA-N -1 2 533.964 4.964 1 30 KJEFLM COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3c(Cl)cccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000101510963 562811121 /nfs/dbraw/zinc/81/11/21/562811121.db2.gz UWUVZKFRTHKFGR-GDLZYMKVSA-N -1 2 533.964 4.964 1 30 KJEFLM COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3cc(Cl)ccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000101510966 562811108 /nfs/dbraw/zinc/81/11/08/562811108.db2.gz CKHIOYBFMDZBTN-GDLZYMKVSA-N -1 2 533.964 4.964 1 30 KJEFLM COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3cc(Cl)ccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000101510966 562811107 /nfs/dbraw/zinc/81/11/07/562811107.db2.gz CKHIOYBFMDZBTN-GDLZYMKVSA-N -1 2 533.964 4.964 1 30 KJEFLM COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3cc(Cl)ccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000101510966 562811106 /nfs/dbraw/zinc/81/11/06/562811106.db2.gz CKHIOYBFMDZBTN-GDLZYMKVSA-N -1 2 533.964 4.964 1 30 KJEFLM COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3ccc(Cl)cc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000101510969 562811154 /nfs/dbraw/zinc/81/11/54/562811154.db2.gz FAYICPRPRCQHMD-GDLZYMKVSA-N -1 2 533.964 4.964 1 30 KJEFLM COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3ccc(Cl)cc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000101510969 562811153 /nfs/dbraw/zinc/81/11/53/562811153.db2.gz FAYICPRPRCQHMD-GDLZYMKVSA-N -1 2 533.964 4.964 1 30 KJEFLM COc1cc(O)c2c(c1C(=O)NCc1c(C)ccc3ccc(Cl)cc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000101510969 562811152 /nfs/dbraw/zinc/81/11/52/562811152.db2.gz FAYICPRPRCQHMD-GDLZYMKVSA-N -1 2 533.964 4.964 1 30 KJEFLM CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc4c(c3)N(O)C(=O)C4C(=O)c3ccccc3)cc2)s1 ZINC000101667877 562811630 /nfs/dbraw/zinc/81/16/30/562811630.db2.gz JYXNYOYSNYZAHK-VHXPQNKSSA-N -1 2 605.654 4.625 1 30 KJEFLM CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc4c(c3)N(O)C(=O)C4=C(O)c3ccccc3)cc2)s1 ZINC000101667877 562811629 /nfs/dbraw/zinc/81/16/29/562811629.db2.gz JYXNYOYSNYZAHK-VHXPQNKSSA-N -1 2 605.654 4.625 1 30 KJEFLM O=C(Nc1ccc2c(c1)N(O)C(=O)C2=C(O)c1ccccc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000101692003 562811752 /nfs/dbraw/zinc/81/17/52/562811752.db2.gz LQJHFZMCTYXIAL-VHXPQNKSSA-N -1 2 533.587 4.963 1 30 KJEFLM COc1cc(/C=C/C(=O)c2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c(O)cc2[O-])cc(OC)c1OC ZINC000103166616 562814577 /nfs/dbraw/zinc/81/45/77/562814577.db2.gz QMSOYQWPUQBWKV-FIFLTTCUSA-N -1 2 550.560 4.942 1 30 KJEFLM CCOC(=O)CN1CC[NH+](C(C)(C)c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1 ZINC000169249409 562851711 /nfs/dbraw/zinc/85/17/11/562851711.db2.gz DLFJAVXYNBRXOG-UHFFFAOYSA-N -1 2 532.689 4.543 1 30 KJEFLM CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CO[P@](=O)([O-])O)O[C@@H]2[C@@H]1Oc1nc(=N)ccn12 ZINC000169335629 562859688 /nfs/dbraw/zinc/85/96/88/562859688.db2.gz FKJGOOHTGKLRRF-OTUUDDROSA-N -1 2 543.598 4.523 1 30 KJEFLM CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CO[P@@](=O)([O-])O)O[C@@H]2[C@@H]1Oc1nc(=N)ccn12 ZINC000169335629 562859687 /nfs/dbraw/zinc/85/96/87/562859687.db2.gz FKJGOOHTGKLRRF-OTUUDDROSA-N -1 2 543.598 4.523 1 30 KJEFLM C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(CO[P@](=O)([O-])O)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353271 562863397 /nfs/dbraw/zinc/86/33/97/562863397.db2.gz GMSTZMREVXRUSV-HMQJICCGSA-N -1 2 581.668 4.690 1 30 KJEFLM C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(CO[P@@](=O)([O-])O)c2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000169353271 562863396 /nfs/dbraw/zinc/86/33/96/562863396.db2.gz GMSTZMREVXRUSV-HMQJICCGSA-N -1 2 581.668 4.690 1 30 KJEFLM CCCCCCCCCCCCCCCCCCNc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000195488369 562871988 /nfs/dbraw/zinc/87/19/88/562871988.db2.gz WACWVKZNIDXFKL-URBBEOKESA-N -1 2 575.684 4.645 1 30 KJEFLM CCCCCCCCCCCCCCCCCCNc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000195488369 562871987 /nfs/dbraw/zinc/87/19/87/562871987.db2.gz WACWVKZNIDXFKL-URBBEOKESA-N -1 2 575.684 4.645 1 30 KJEFLM Cc1noc([N-]S(=O)(=O)c2ccc(-n3c(S)c(C#N)c(-c4ccc(Cl)cc4)c(C#N)c3=O)cc2)c1C ZINC000299824696 562883363 /nfs/dbraw/zinc/88/33/63/562883363.db2.gz BKWFNOVQFQWROZ-UHFFFAOYSA-N -1 2 538.010 4.596 1 30 KJEFLM CC([O-])=C1C(=O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)OC(=Cc1ccc(Br)cc1)C4=O ZINC000299838860 562888009 /nfs/dbraw/zinc/88/80/09/562888009.db2.gz RHXLBZRFVYCJNC-GQYLSGJXSA-N -1 2 509.308 4.597 1 30 KJEFLM CC(=O)C1=C([O-])[C@]2(C)c3c(c4c(c(C)c3O)OC(=Cc3ccc(Br)cc3)C4=O)OC2=CC1=O ZINC000299838860 562888008 /nfs/dbraw/zinc/88/80/08/562888008.db2.gz RHXLBZRFVYCJNC-GQYLSGJXSA-N -1 2 509.308 4.597 1 30 KJEFLM CC(=O)C1=C([O-])C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)OC(=Cc1ccc(Br)cc1)C4=O ZINC000299838860 562888007 /nfs/dbraw/zinc/88/80/07/562888007.db2.gz RHXLBZRFVYCJNC-GQYLSGJXSA-N -1 2 509.308 4.597 1 30 KJEFLM Cc1cc2c3c(c1[O-])C(=O)C(C)=C[C@H](C)[C@H](O)[C@H](C)/C=C\[C@H](O)CC=C(C)C(=O)C[C@@H](O)[C@@H](C)/C=C\C=CC=CC(=O)NC(=C(O)C3=O)C2=O ZINC000299844349 562889300 /nfs/dbraw/zinc/88/93/00/562889300.db2.gz ODRXJBTZWPWLEA-DSRRFKPGSA-N -1 2 687.786 4.619 1 30 KJEFLM Cc1cc2c3c(c1[O-])C(=O)C(C)=C[C@H](C)[C@H](O)[C@H](C)/C=C\[C@H](O)CC=C(C)C(=O)C[C@H](O)[C@@H](C)/C=C\C=CC=CC(=O)NC(=C(O)C3=O)C2=O ZINC000299844350 562889305 /nfs/dbraw/zinc/88/93/05/562889305.db2.gz ODRXJBTZWPWLEA-QXCKUEPESA-N -1 2 687.786 4.619 1 30 KJEFLM Cc1cc2c3c(c1[O-])C(=O)C(C)=C[C@H](C)[C@H](O)[C@H](C)/C=C\[C@H](O)CC=C(C)C(=O)C[C@@H](O)[C@H](C)/C=C\C=CC=CC(=O)NC(=C(O)C3=O)C2=O ZINC000299844351 562889303 /nfs/dbraw/zinc/88/93/03/562889303.db2.gz ODRXJBTZWPWLEA-VSVWTDMKSA-N -1 2 687.786 4.619 1 30 KJEFLM Cc1cc2c3c(c1[O-])C(=O)C(C)=C[C@H](C)[C@H](O)[C@H](C)/C=C\[C@H](O)CC=C(C)C(=O)C[C@H](O)[C@H](C)/C=C\C=CC=CC(=O)NC(=C(O)C3=O)C2=O ZINC000299844352 562889307 /nfs/dbraw/zinc/88/93/07/562889307.db2.gz ODRXJBTZWPWLEA-ZIIZBTOHSA-N -1 2 687.786 4.619 1 30 KJEFLM CC[C@@H](C)[C@]12Oc3cc(C4=C([O-])C(=O)C(c5ccc(O)cc5)C(=O)C4=O)ccc3O[N@+]1([O-])C(=O)C([C@@H](C)CC)N(O)C2=O ZINC000299846723 562889730 /nfs/dbraw/zinc/88/97/30/562889730.db2.gz HEXAABFDZKPMQT-DHJISALFSA-N -1 2 594.573 4.530 1 30 KJEFLM Cc1cc(-c2cccc(Oc3ccc(O[P@](=O)([O-])O)cc3)c2)nc(N=C2C=CC(=C3N=NNN3)C=C2)n1 ZINC000377815944 562896096 /nfs/dbraw/zinc/89/60/96/562896096.db2.gz AJFYHWSHJGSTDQ-UHFFFAOYSA-N -1 2 517.442 4.601 1 30 KJEFLM Cc1cc(-c2cccc(Oc3ccc(O[P@@](=O)([O-])O)cc3)c2)nc(N=C2C=CC(=C3N=NNN3)C=C2)n1 ZINC000377815944 562896095 /nfs/dbraw/zinc/89/60/95/562896095.db2.gz AJFYHWSHJGSTDQ-UHFFFAOYSA-N -1 2 517.442 4.601 1 30 KJEFLM CCCC1CCN(S(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)N4CCC(CCC)CC4)ccc2C3=NO)CC1 ZINC000474609782 562905735 /nfs/dbraw/zinc/90/57/35/562905735.db2.gz VAJJVUXWECZHPL-UHFFFAOYSA-N -1 2 616.806 4.855 1 30 KJEFLM