smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CCc1c([O-])cc2oc3c(c(=O)c2c1[O-])C(CC=C(C)C)(CC=C(C)C)C(=O)C(=O)C3 ZINC000087529275 560045740 /nfs/dbraw/zinc/04/57/40/560045740.db2.gz QEJCXVUCARKGSY-UHFFFAOYSA-N -2 3 464.558 6.145 1 30 biogenic,in-vitro JKEFHL CC(C)=CCC[C@]1(C)C=Cc2c([O-])c(CC=C(C)C)c([O-])c(C(=O)/C=C/c3ccc(O)c(O)c3)c2O1 ZINC000014585792 560222498 /nfs/dbraw/zinc/22/24/98/560222498.db2.gz SEHURCMYIALHJN-SZNWCZRISA-N -2 3 490.596 6.825 1 30 biogenic,in-vitro JKEFHL C/C(=C/Cc1c([O-])ccc(C(=O)/C=C/c2ccc(O)cc2)c1[O-])COC(=O)/C=C/c1ccc(O)cc1 ZINC000038803371 563135553 /nfs/dbraw/zinc/13/55/53/563135553.db2.gz YKTQNXNBVRMYNF-VFZUQKNSSA-N -2 3 486.520 5.151 1 30 JKEFHL CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1Cc1nnn[n-]1 ZINC000043300506 563169266 /nfs/dbraw/zinc/16/92/66/563169266.db2.gz PPVOALNXNXEAIV-UHFFFAOYSA-N -2 3 464.566 5.239 1 30 JKEFHL CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1Cc1nn[n-]n1 ZINC000043300506 563169268 /nfs/dbraw/zinc/16/92/68/563169268.db2.gz PPVOALNXNXEAIV-UHFFFAOYSA-N -2 3 464.566 5.239 1 30 JKEFHL N#Cc1c(=O)[n-]c(-c2c([O-])ccc3c(-c4ccccc4)cc(=O)oc32)cc1-c1ccc(Cl)cc1 ZINC000045285641 563183894 /nfs/dbraw/zinc/18/38/94/563183894.db2.gz OSKDSXAFHUFHIF-UHFFFAOYSA-N -2 3 466.880 6.125 1 30 JKEFHL COc1ccc(-c2cc(-c3c([O-])ccc4c(-c5ccccc5)cc(=O)oc43)[n-]c(=O)c2C#N)cc1 ZINC000045286292 563184055 /nfs/dbraw/zinc/18/40/55/563184055.db2.gz ZPMZCKCYSSFZPN-UHFFFAOYSA-N -2 3 462.461 5.480 1 30 JKEFHL CC(C)=CCC[C@@]1(C)C=Cc2c([O-])c(CC=C(C)C)c([O-])c(C(=O)/C=C/c3ccc(O)c(O)c3)c2O1 ZINC000014585794 560222562 /nfs/dbraw/zinc/22/25/62/560222562.db2.gz SEHURCMYIALHJN-NEUDONKMSA-N -2 3 490.596 6.825 1 30 in-vitro JKEFHL O=C([O-])c1cc(Br)ccc1N=Cc1nc(-c2cccc(OC(F)(F)F)c2)oc1[O-] ZINC000013588223 562977497 /nfs/dbraw/zinc/97/74/97/562977497.db2.gz PIPUKQBHJMUDGW-LIMNOBDPSA-N -2 3 471.185 5.157 1 30 JKEFHL C[C@H](c1ccc2oc(-c3ccccc3)cc2c1)N([O-])C(=O)c1ccccc1-c1ccccc1C(=O)[O-] ZINC000013606317 562978730 /nfs/dbraw/zinc/97/87/30/562978730.db2.gz PBJVIYPFDZLCJA-LJQANCHMSA-N -2 3 477.516 7.058 1 30 JKEFHL CN(C)c1ccc(-c2cc(-c3c([O-])ccc4c(-c5ccccc5)cc(=O)oc43)[n-]c(=O)c2C#N)cc1 ZINC000045286446 563184073 /nfs/dbraw/zinc/18/40/73/563184073.db2.gz HCIZHRADFXIIRC-UHFFFAOYSA-N -2 3 475.504 5.538 1 30 JKEFHL O=C(NCCCCCC/N=C/c1cc(Br)cc(Br)c1[O-])c1ccccc1[O-] ZINC000045350862 563191748 /nfs/dbraw/zinc/19/17/48/563191748.db2.gz GPSMLBVXSMDRGK-YDZHTSKRSA-N -2 3 498.215 5.032 1 30 JKEFHL C=C(C)[C@H](CCC(C)(C)O)Cc1c([O-])cc(OC)c2c(=O)cc(-c3ccc([O-])cc3OC)oc12 ZINC000033832981 291553372 /nfs/dbraw/zinc/55/33/72/291553372.db2.gz ZAIBANKMNGFRNX-MRXNPFEDSA-N -2 3 468.546 5.174 1 30 biogenic,in-vitro JKEFHL Cc1cc(C)c([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2ccc(CC(=O)[O-])cc2)cc1C ZINC000013194886 560213782 /nfs/dbraw/zinc/21/37/82/560213782.db2.gz BCVUJQWONQBDJX-HSZRJFAPSA-N -2 3 461.539 5.083 1 30 in-vitro JKEFHL Cc1cc(C)c([C@@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2ccc(CC(=O)[O-])cc2)cc1C ZINC000013194886 560213784 /nfs/dbraw/zinc/21/37/84/560213784.db2.gz BCVUJQWONQBDJX-HSZRJFAPSA-N -2 3 461.539 5.083 1 30 in-vitro JKEFHL CC(C)=CCC/C(C)=C/Cc1c([O-])c2c(c(C(=O)/C=C/c3ccc(O)cc3)c1[O-])OC(C)(C)C=C2 ZINC000014585787 560222510 /nfs/dbraw/zinc/22/25/10/560222510.db2.gz UQKMLMDVZLCOFZ-FSQSZTKOSA-N -2 3 474.597 7.119 1 30 biogenic,in-vitro JKEFHL CCCc1c(O)c(/C(CC)=N/[O-])ccc1OCCCSc1ccc(CC(=O)[O-])cc1Cl ZINC000012358259 562959617 /nfs/dbraw/zinc/95/96/17/562959617.db2.gz JLVVAYSKHQLKES-NCELDCMTSA-N -2 3 465.999 5.775 1 30 JKEFHL C[C@@H](c1ccc2oc(-c3ccccc3)cc2c1)N([O-])C(=O)c1ccccc1-c1ccccc1C(=O)[O-] ZINC000013606318 562978726 /nfs/dbraw/zinc/97/87/26/562978726.db2.gz PBJVIYPFDZLCJA-IBGZPJMESA-N -2 3 477.516 7.058 1 30 JKEFHL N#Cc1c(=O)[n-]c(-c2cc(Br)ccc2[O-])cc1-c1cc(-c2ccccc2)ccc1Cl ZINC000028821569 563080771 /nfs/dbraw/zinc/08/07/71/563080771.db2.gz MLWSADJBOPYABB-UHFFFAOYSA-N -2 3 477.745 6.369 1 30 JKEFHL CC(C)=CCC/C(C)=C\C[C@@]1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc([O-])cc([O-])c3c(=O)c21 ZINC000040379354 563137227 /nfs/dbraw/zinc/13/72/27/563137227.db2.gz FZFFGBOPCQADGY-MZVPZLGGSA-N -2 3 464.558 6.363 1 30 biogenic,in-vitro JKEFHL CC(C)=CCC/C(C)=C\Cc1c([O-])ccc(C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2)c1[O-] ZINC000040846789 563149253 /nfs/dbraw/zinc/14/92/53/563149253.db2.gz YSAADTLTARDXMX-PUMZSIOPSA-N -2 3 460.614 7.443 1 30 JKEFHL C/C(=C\Cc1c([O-])ccc(C(=O)/C=C/c2ccc(O)cc2)c1[O-])COC(=O)/C=C/c1ccc(O)cc1 ZINC000040878990 563152775 /nfs/dbraw/zinc/15/27/75/563152775.db2.gz YKTQNXNBVRMYNF-YVMHTMGASA-N -2 3 486.520 5.151 1 30 JKEFHL O=C(/C=C/c1ccc(O)c(-c2cc(C(=O)/C=C/c3ccc(O)cc3)c([O-])cc2[O-])c1)c1ccccc1 ZINC000049068929 563201052 /nfs/dbraw/zinc/20/10/52/563201052.db2.gz CHGGBRRICHDIJL-UAUIHIKDSA-N -2 3 478.500 5.968 1 30 JKEFHL O=C([O-])c1cc(Br)ccc1N=Cc1nc(-c2ccc(C(F)(F)F)c(F)c2)oc1[O-] ZINC000012421502 562959997 /nfs/dbraw/zinc/95/99/97/562959997.db2.gz AJOKBYWNTKOOBB-HCBMXOAHSA-N -2 3 473.176 5.416 1 30 JKEFHL CC1(C)CCC(C)(C)c2cc(/C(=N/[N-]S(C)(=O)=O)c3ccc4cc(C(=O)[O-])ccc4c3)ccc21 ZINC000013604274 562978619 /nfs/dbraw/zinc/97/86/19/562978619.db2.gz AFXUXZQUPCCJSH-ZZIIXHQDSA-N -2 3 478.614 5.189 1 30 JKEFHL C[C@@H](c1ccc2c(ccc3ccccc32)c1)N([O-])C(=O)c1ccccc1-c1ccccc1C(=O)[O-] ZINC000013606326 562978739 /nfs/dbraw/zinc/97/87/39/562978739.db2.gz OYHQQAYTUQYLLR-IBGZPJMESA-N -2 3 461.517 6.951 1 30 JKEFHL C[C@H](c1ccc2c(ccc3ccccc32)c1)N([O-])C(=O)c1ccccc1-c1ccccc1C(=O)[O-] ZINC000013606324 562978765 /nfs/dbraw/zinc/97/87/65/562978765.db2.gz OYHQQAYTUQYLLR-LJQANCHMSA-N -2 3 461.517 6.951 1 30 JKEFHL O=C([O-])c1cc(Cl)cc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1[O-] ZINC000026025187 563022042 /nfs/dbraw/zinc/02/20/42/563022042.db2.gz QNKLTIIDWGBTQS-BLTLMDCKSA-N -2 3 455.897 6.359 1 30 JKEFHL C[C@@]1(C(=O)[O-])CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc([O-])c(O)c5C(=O)[O-])[C@]4(C)CC[C@@]3(C)[C@@H]2C1 ZINC000038749782 563135347 /nfs/dbraw/zinc/13/53/47/563135347.db2.gz IGEUWSSSLAVCIX-GPQUBRLFSA-N -3 3 496.600 5.674 1 30 in-vivo JKEFHL CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1CCc1nnn[n-]1 ZINC000043300447 563169323 /nfs/dbraw/zinc/16/93/23/563169323.db2.gz GRZKMAYCHBCEPP-UHFFFAOYSA-N -2 3 478.593 5.434 1 30 JKEFHL CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1CCc1nn[n-]n1 ZINC000043300447 563169324 /nfs/dbraw/zinc/16/93/24/563169324.db2.gz GRZKMAYCHBCEPP-UHFFFAOYSA-N -2 3 478.593 5.434 1 30 JKEFHL CCCCCCCCCCOc1ccc(C(=O)c2cccc(-c3nnn[n-]3)c2)cc1CC(=O)[O-] ZINC000043833307 563171101 /nfs/dbraw/zinc/17/11/01/563171101.db2.gz OIBMYGFXNHCEDX-UHFFFAOYSA-N -2 3 464.566 5.244 1 30 JKEFHL CCCCCCCCCCOc1ccc(C(=O)c2cccc(-c3nn[n-]n3)c2)cc1CC(=O)[O-] ZINC000043833307 563171103 /nfs/dbraw/zinc/17/11/03/563171103.db2.gz OIBMYGFXNHCEDX-UHFFFAOYSA-N -2 3 464.566 5.244 1 30 JKEFHL CCCCCCCCCCCCCCCCCC(=O)Oc1coc2cc([O-])cc([O-])c2c1=O ZINC000049780598 563203586 /nfs/dbraw/zinc/20/35/86/563203586.db2.gz JJZRPYYSAANZLG-UHFFFAOYSA-N -2 3 460.611 7.371 1 30 JKEFHL CCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)c([O-])cc1[O-] ZINC000049872166 563204443 /nfs/dbraw/zinc/20/44/43/563204443.db2.gz WUVPXYNLBRCQBZ-UHFFFAOYSA-N -2 3 474.726 9.305 1 30 JKEFHL C[C@@H](c1ccc2c(c1)Nc1ccccc1S2)N([O-])C(=O)c1ccccc1-c1ccccc1C(=O)[O-] ZINC000013606322 562978724 /nfs/dbraw/zinc/97/87/24/562978724.db2.gz UQPPDGFIPWCTCT-KRWDZBQOSA-N -2 3 482.561 6.853 1 30 JKEFHL CC(C)(C(=O)/C=C/c1ccc([O-])c(Br)c1)C(=O)/C=C/c1ccc([O-])c(Br)c1 ZINC000029051200 563092997 /nfs/dbraw/zinc/09/29/97/563092997.db2.gz WLVZRCYQNHFZTA-NXZHAISVSA-N -2 3 494.179 5.514 1 30 JKEFHL CC(C)=CCC/C(C)=C\C[C@]1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc([O-])cc([O-])c3c(=O)c21 ZINC000040379355 563137216 /nfs/dbraw/zinc/13/72/16/563137216.db2.gz FZFFGBOPCQADGY-SDDFVSCRSA-N -2 3 464.558 6.363 1 30 JKEFHL CCCCCCCCCCCc1cc([O-])cc2c1C(=O)C([O-])=C(CCCCCCCCCCC)C2=O ZINC000044387922 563172465 /nfs/dbraw/zinc/17/24/65/563172465.db2.gz IOIMKKFMGZPICM-UHFFFAOYSA-N -2 3 498.748 9.578 1 30 biogenic,in-vitro JKEFHL CCCCCCCCCCCc1cc([O-])cc2c1C(=O)C(=O)C(CCCCCCCCCCC)=C2[O-] ZINC000044387922 563172466 /nfs/dbraw/zinc/17/24/66/563172466.db2.gz IOIMKKFMGZPICM-UHFFFAOYSA-N -2 3 498.748 9.578 1 30 biogenic,in-vitro JKEFHL CCCCCCCCCCCCCCCCCCOC(=O)c1coc2cc([O-])cc([O-])c2c1=O ZINC000049781202 563203589 /nfs/dbraw/zinc/20/35/89/563203589.db2.gz KKYVHBHHTFKPCO-UHFFFAOYSA-N -2 3 474.638 7.623 1 30 JKEFHL C=CC(C)(C)c1cc(O)c2oc3c(CC=C(C)C)c([O-])c(O)c(CCC(C)(C)O)c3c([O-])c-2c1=O ZINC000015148351 574413803 /nfs/dbraw/zinc/41/38/03/574413803.db2.gz AIKCUENREJQMNO-UHFFFAOYSA-N -2 3 482.573 5.444 1 30 endogenous,in-man JKEFHL Cc1cc(C)c([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2ccc(CC(=O)[O-])cc2)cc1C ZINC000013194883 560213771 /nfs/dbraw/zinc/21/37/71/560213771.db2.gz BCVUJQWONQBDJX-QHCPKHFHSA-N -2 3 461.539 5.083 1 30 in-vitro JKEFHL Cc1cc(C)c([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2ccc(CC(=O)[O-])cc2)cc1C ZINC000013194883 560213773 /nfs/dbraw/zinc/21/37/73/560213773.db2.gz BCVUJQWONQBDJX-QHCPKHFHSA-N -2 3 461.539 5.083 1 30 in-vitro JKEFHL CC(C)=CCC/C(C)=C/Cc1c([O-])c2c(c(C(=O)/C=C/c3ccc(O)c(O)c3)c1[O-])OC(C)(C)C=C2 ZINC000014585789 560222542 /nfs/dbraw/zinc/22/25/42/560222542.db2.gz NBJRNHOFHFJPDJ-GSFKWRMWSA-N -2 3 490.596 6.825 1 30 biogenic,in-vitro JKEFHL O=C([O-])c1ccc(NC(=S)N=NCc2cccc(-c3cccc(C(F)(F)F)c3)c2[O-])cc1 ZINC000013475377 562966941 /nfs/dbraw/zinc/96/69/41/562966941.db2.gz MWCYXFDINULMKT-RPPGKUMJSA-N -2 3 459.449 5.508 1 30 JKEFHL C[C@H](c1ccc2c(c1)Nc1ccccc1S2)N([O-])C(=O)c1ccccc1-c1ccccc1C(=O)[O-] ZINC000013606320 562978736 /nfs/dbraw/zinc/97/87/36/562978736.db2.gz UQPPDGFIPWCTCT-QGZVFWFLSA-N -2 3 482.561 6.853 1 30 JKEFHL O=C([O-])c1cc(Cl)cc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1[O-] ZINC000013761582 562990116 /nfs/dbraw/zinc/99/01/16/562990116.db2.gz UKKDVBPLHLWOJP-DHZHZOJOSA-N -2 3 459.885 5.767 1 30 JKEFHL CC(C)=CCC/C(C)=C/C[C@]1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc([O-])cc([O-])c3c(=O)c21 ZINC000015252028 563011434 /nfs/dbraw/zinc/01/14/34/563011434.db2.gz FZFFGBOPCQADGY-NIWNRFCXSA-N -2 3 464.558 6.363 1 30 JKEFHL N#Cc1c(=O)[n-]c(-c2cc(Br)ccc2[O-])cc1-c1cc(C(F)(F)F)ccc1Cl ZINC000028821560 563080766 /nfs/dbraw/zinc/08/07/66/563080766.db2.gz DGYHZYBFRYECEG-UHFFFAOYSA-N -2 3 469.644 5.721 1 30 JKEFHL O=C1/C(=C/c2ccc([O-])c(Br)c2)CCCC/C1=C\c1ccc([O-])c(Br)c1 ZINC000029051801 563093057 /nfs/dbraw/zinc/09/30/57/563093057.db2.gz FLXKBUQVLSTWRY-KAVGSWPWSA-N -2 3 478.180 6.233 1 30 JKEFHL CCCCCCCCCCCCCCCC(=O)Nc1c([O-])cc(S(=O)(=O)[O-])c2ccccc21 ZINC000036124906 563122527 /nfs/dbraw/zinc/12/25/27/563122527.db2.gz OGFFKJWMVZFYCI-UHFFFAOYSA-N -2 3 477.667 7.212 1 30 JKEFHL CCCCCCCCCCOc1ccc(C(=O)c2cccc(-c3nnn[n-]3)c2)cc1CCC(=O)[O-] ZINC000043300544 563169300 /nfs/dbraw/zinc/16/93/00/563169300.db2.gz FYEKNEPAMCJLDI-UHFFFAOYSA-N -2 3 478.593 5.634 1 30 JKEFHL CCCCCCCCCCOc1ccc(C(=O)c2cccc(-c3nn[n-]n3)c2)cc1CCC(=O)[O-] ZINC000043300544 563169301 /nfs/dbraw/zinc/16/93/01/563169301.db2.gz FYEKNEPAMCJLDI-UHFFFAOYSA-N -2 3 478.593 5.634 1 30 JKEFHL C/C(=C/Cc1c([O-])ccc(C(=O)/C=C\c2ccc(O)cc2)c1[O-])COC(=O)/C=C\c1ccc(O)cc1 ZINC000095909528 560059659 /nfs/dbraw/zinc/05/96/59/560059659.db2.gz YKTQNXNBVRMYNF-RUFAEZHQSA-N -2 3 486.520 5.151 1 30 biogenic,in-vitro JKEFHL O=C([O-])c1cc(Cl)cc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1[O-] ZINC000013761579 562990101 /nfs/dbraw/zinc/99/01/01/562990101.db2.gz RLCNRWRACMSPHG-KPKJPENVSA-N -2 3 459.885 5.767 1 30 JKEFHL CC(C)=CCC/C(C)=C/C[C@@]1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc([O-])cc([O-])c3c(=O)c21 ZINC000015252024 563011441 /nfs/dbraw/zinc/01/14/41/563011441.db2.gz FZFFGBOPCQADGY-QXTIMZJGSA-N -2 3 464.558 6.363 1 30 biogenic,in-vitro JKEFHL C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000028475079 563065926 /nfs/dbraw/zinc/06/59/26/563065926.db2.gz RFVJOFBDXHQCBK-QUALYTPQSA-N -2 3 458.598 7.788 1 30 JKEFHL CCCCCCCCCCCCCCCCCC[S@@+](C)CC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000034803945 563116290 /nfs/dbraw/zinc/11/62/90/563116290.db2.gz CCKGMUVVDDCICI-PMERELPUSA-O -3 3 489.616 6.178 1 30 JKEFHL CCCCCCCCCCCCCCCCCCCNC(=O)[C@H](N)COP(=O)([O-])[O-] ZINC000043462868 563170062 /nfs/dbraw/zinc/17/00/62/563170062.db2.gz MVCZDGXFHMXEKK-OAQYLSRUSA-N -2 3 450.601 5.191 1 30 JKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CP(=O)([O-])[O-] ZINC000043640875 563170839 /nfs/dbraw/zinc/17/08/39/563170839.db2.gz JNUUDFKQPGFDJO-LOSJGSFVSA-N -2 3 483.630 5.734 1 30 JKEFHL CCCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](N)COP(=O)([O-])[O-] ZINC000043989841 563171496 /nfs/dbraw/zinc/17/14/96/563171496.db2.gz ICWBMIRCGJGFMF-QFIPXVFZSA-N -2 3 464.628 5.581 1 30 JKEFHL C/C(=C\Cc1c([O-])ccc(C(=O)/C=C\c2ccc(O)cc2)c1[O-])COC(=O)/C=C\c1ccc(O)cc1 ZINC000095909529 291551525 /nfs/dbraw/zinc/55/15/25/291551525.db2.gz YKTQNXNBVRMYNF-WJYKCRFGSA-N -2 3 486.520 5.151 1 30 biogenic,in-vitro JKEFHL O=C(C=Cc1ccc([O-])c(-c2cc(CCC(=O)c3ccccc3O)ccc2O)c1)c1ccccc1[O-] ZINC000095912875 291601104 /nfs/dbraw/zinc/60/11/04/291601104.db2.gz LXFWAEYIKKRNJT-LCYFTJDESA-N -2 3 480.516 5.888 1 30 biogenic,in-vitro JKEFHL O=C([O-])c1ccc(/N=C/c2ccc(-c3ccc(/C=N/c4ccc(C(=O)[O-])cc4[O-])cc3)cc2)c([O-])c1 ZINC000012403151 562959914 /nfs/dbraw/zinc/95/99/14/562959914.db2.gz HWLFCUKCDGBXCM-CMNXJCJSSA-N -4 3 480.476 5.662 1 30 JKEFHL O=C([O-])c1ccc(/N=C/c2ccc(-c3ccc(/C=N/c4ccc(C(=O)[O-])cc4O)cc3)cc2)c([O-])c1 ZINC000012403151 562959915 /nfs/dbraw/zinc/95/99/15/562959915.db2.gz HWLFCUKCDGBXCM-CMNXJCJSSA-N -3 3 480.476 5.662 1 30 JKEFHL O=C(C=Cc1ccc(C=Cc2ccc3ccc(Cl)cc3n2)cc1)c1cc(-c2nn[n-]n2)ccc1[O-] ZINC000013761576 562990051 /nfs/dbraw/zinc/99/00/51/562990051.db2.gz VLPMDPRPICKPJS-LRPJOWSMSA-N -2 3 479.927 5.840 1 30 JKEFHL O=C(C=Cc1ccc(OCc2ccc3ccc(Cl)cc3n2)cc1)c1cc(-c2nn[n-]n2)ccc1[O-] ZINC000013761575 562990069 /nfs/dbraw/zinc/99/00/69/562990069.db2.gz PQQBUGBOBWUDPV-QDEBKDIKSA-N -2 3 483.915 5.249 1 30 JKEFHL O=C(C=Cc1cccc(C=Cc2ccc3ccccc3n2)c1)c1cc(OCc2nnn[n-]2)ccc1[O-] ZINC000026023392 563022056 /nfs/dbraw/zinc/02/20/56/563022056.db2.gz HWJRCRHRKQMNQM-GBMJPCLJSA-N -2 3 475.508 5.099 1 30 JKEFHL O=C(C=Cc1cccc(C=Cc2ccc3ccccc3n2)c1)c1cc(OCc2nn[n-]n2)ccc1[O-] ZINC000026023392 563022057 /nfs/dbraw/zinc/02/20/57/563022057.db2.gz HWJRCRHRKQMNQM-GBMJPCLJSA-N -2 3 475.508 5.099 1 30 JKEFHL C=C[C@@](C)(CC/C=C(\C)CCC=C(C)C)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21 ZINC000028475082 563065873 /nfs/dbraw/zinc/06/58/73/563065873.db2.gz RFVJOFBDXHQCBK-VGYPXPETSA-N -2 3 458.598 7.788 1 30 JKEFHL O=C1/C(=C/c2ccc([O-])c(Br)c2)CSC/C1=C\c1ccc([O-])c(Br)c1 ZINC000029051543 563093117 /nfs/dbraw/zinc/09/31/17/563093117.db2.gz GNKXWUPJIPHMJA-ACFHMISVSA-N -2 3 482.193 5.406 1 30 JKEFHL CCCCCCCCCCCCCCCCCC[S@+](C)CC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000034803948 563116316 /nfs/dbraw/zinc/11/63/16/563116316.db2.gz CCKGMUVVDDCICI-SSEXGKCCSA-O -3 3 489.616 6.178 1 30 JKEFHL CCCCCCCCCCOc1ccc(C(=O)c2cccc(Cc3nnn[n-]3)c2)cc1CCC(=O)[O-] ZINC000043300503 563169272 /nfs/dbraw/zinc/16/92/72/563169272.db2.gz ZCBKURVXLWBVMQ-UHFFFAOYSA-N -2 3 492.620 5.558 1 30 JKEFHL CCCCCCCCCCOc1ccc(C(=O)c2cccc(Cc3nn[n-]n3)c2)cc1CCC(=O)[O-] ZINC000043300503 563169273 /nfs/dbraw/zinc/16/92/73/563169273.db2.gz ZCBKURVXLWBVMQ-UHFFFAOYSA-N -2 3 492.620 5.558 1 30 JKEFHL CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CP(=O)([O-])[O-] ZINC000043640876 563170835 /nfs/dbraw/zinc/17/08/35/563170835.db2.gz JNUUDFKQPGFDJO-DQEYMECFSA-N -2 3 483.630 5.734 1 30 JKEFHL