smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1 ZINC000013761562 563005307 /nfs/dbraw/zinc/00/53/07/563005307.db2.gz POSBEAIEWFUXQK-NTUHNPAUSA-N -2 0 425.440 5.114 1 30 IKEFRL CCCCCCCCCOc1cccc(C(SCCC(=O)[O-])SCCC(=O)[O-])c1 ZINC000036189918 563091924 /nfs/dbraw/zinc/09/19/24/563091924.db2.gz PNLVUVAWZGCJHS-UHFFFAOYSA-N -2 0 442.643 6.230 1 30 IKEFRL CCCCCCCCCCOc1ccc([C@H](O)c2ccc(C(=O)[O-])cc2)cc1CC(=O)[O-] ZINC000043300537 563119971 /nfs/dbraw/zinc/11/99/71/563119971.db2.gz KUGLJEVUJXPHSO-RUZDIDTESA-N -2 0 442.552 5.613 1 30 IKEFRL CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1CC(=O)[O-] ZINC000043307641 563120066 /nfs/dbraw/zinc/12/00/66/563120066.db2.gz VPFKNXUFKUNNHA-UHFFFAOYSA-N -2 0 440.536 5.762 1 30 IKEFRL CCCCCCCCCCCCCCCC(=O)Nc1cccc(OP(=O)([O-])[O-])c1 ZINC000043443380 563120400 /nfs/dbraw/zinc/12/04/00/563120400.db2.gz JIBNHCRZGHFLFW-UHFFFAOYSA-N -2 0 427.522 6.578 1 30 IKEFRL CCCCCC/C=C\CCCCCCCC(=O)Nc1cccc(OP(=O)([O-])[O-])c1 ZINC000043443218 563120422 /nfs/dbraw/zinc/12/04/22/563120422.db2.gz CNAYYDSQRGTALA-FPLPWBNLSA-N -2 0 425.506 6.354 1 30 IKEFRL CCCCCCCC/C=C/CCCCCCC[C@@H]1O[C@H](COP(=O)([O-])[O-])CS1 ZINC000043504114 563120621 /nfs/dbraw/zinc/12/06/21/563120621.db2.gz CKEXYAIQPRXGTP-XMHHWPDXSA-N -2 0 436.595 6.591 1 30 IKEFRL CCCCCCCC/C=C/CCCCCCC[C@H]1O[C@H](COP(=O)([O-])[O-])CS1 ZINC000043504116 563120671 /nfs/dbraw/zinc/12/06/71/563120671.db2.gz CKEXYAIQPRXGTP-KSDPHVGKSA-N -2 0 436.595 6.591 1 30 IKEFRL CCCCCCCCCCOc1ccc([C@@H](O)c2cccc(C(=O)[O-])c2)cc1CC(=O)[O-] ZINC000043640949 563121127 /nfs/dbraw/zinc/12/11/27/563121127.db2.gz OUSHWOVPDDYALU-VWLOTQADSA-N -2 0 442.552 5.613 1 30 IKEFRL CC(C)c1ccccc1SC1=C([O-])C[C@](CCCCC(=O)[O-])(c2ccccc2)OC1=O ZINC000027766410 563047125 /nfs/dbraw/zinc/04/71/25/563047125.db2.gz QGEJQIVGLDSEAL-RUZDIDTESA-N -2 0 440.561 6.159 1 30 IKEFRL CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)c(CC(=O)[O-])c1 ZINC000043307456 563119936 /nfs/dbraw/zinc/11/99/36/563119936.db2.gz GTJWWZQEIMANNX-UHFFFAOYSA-N -2 0 440.536 5.762 1 30 IKEFRL CCCCCCCCCCCCCCCC(=O)Nc1ccc(OP(=O)([O-])[O-])cc1 ZINC000043450464 563120408 /nfs/dbraw/zinc/12/04/08/563120408.db2.gz SKVLJSXCASQJEL-UHFFFAOYSA-N -2 0 427.522 6.578 1 30 IKEFRL CCCCCCCCCCCCCCCC(=O)Oc1cccc(OP(=O)([O-])[O-])c1 ZINC000043443377 563120413 /nfs/dbraw/zinc/12/04/13/563120413.db2.gz ITPYELMILDNDOS-UHFFFAOYSA-N -2 0 428.506 6.545 1 30 IKEFRL CCCCCCCC/C=C/CCCCCCC[C@@H]1CO[C@@H](COP(=O)([O-])[O-])CO1 ZINC000043504323 563120626 /nfs/dbraw/zinc/12/06/26/563120626.db2.gz TVVRIAJJGSYLCC-CXNSYNGHSA-N -2 0 434.554 5.917 1 30 IKEFRL CCCCCCCC/C=C/CCCCCCC[C@H]1CO[C@H](COP(=O)([O-])[O-])CO1 ZINC000043504320 563120639 /nfs/dbraw/zinc/12/06/39/563120639.db2.gz TVVRIAJJGSYLCC-UPYVZJKUSA-N -2 0 434.554 5.917 1 30 IKEFRL CCCCCCCC/C=C/CCCCCCC[C@@H]1CO[C@H](COP(=O)([O-])[O-])CO1 ZINC000043504318 563120678 /nfs/dbraw/zinc/12/06/78/563120678.db2.gz TVVRIAJJGSYLCC-BBDDESMNSA-N -2 0 434.554 5.917 1 30 IKEFRL CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](F)COP(=O)([O-])[O-] ZINC000044018442 563121527 /nfs/dbraw/zinc/12/15/27/563121527.db2.gz VJROYHGHFOTHDX-XTXLJPNXSA-N -2 0 438.517 6.015 1 30 IKEFRL CCCCCCCCCCCCc1ccccc1C(CCCC(=O)[O-])CCCC(=O)[O-] ZINC000036189892 563091902 /nfs/dbraw/zinc/09/19/02/563091902.db2.gz HLJNTEXEONWNOD-UHFFFAOYSA-N -2 0 432.645 7.743 1 30 IKEFRL CCCCCCCCCCOc1ccc([C@@H](O)c2ccc(C(=O)[O-])cc2)cc1CC(=O)[O-] ZINC000043300539 563119949 /nfs/dbraw/zinc/11/99/49/563119949.db2.gz KUGLJEVUJXPHSO-VWLOTQADSA-N -2 0 442.552 5.613 1 30 IKEFRL CCCCCCCC/C=C/CCCCCCC[C@H]1O[C@@H](COP(=O)([O-])[O-])CS1 ZINC000043504120 563120618 /nfs/dbraw/zinc/12/06/18/563120618.db2.gz CKEXYAIQPRXGTP-FUCIWNSQSA-N -2 0 436.595 6.591 1 30 IKEFRL CCCCCCCCCCCCCCCCNc1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1 ZINC000043705711 563121201 /nfs/dbraw/zinc/12/12/01/563121201.db2.gz YXHADTUVHPEHLX-UHFFFAOYSA-N -3 0 449.588 6.674 1 30 IKEFRL CCCCCCCCCCCCC(CCCCCCCCCCCC)OP(=O)([O-])[O-] ZINC000073316215 563172492 /nfs/dbraw/zinc/17/24/92/563172492.db2.gz XTIFCHVMYQHMGD-UHFFFAOYSA-N -2 0 448.669 9.086 1 30 IKEFRL CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)[O-])n(CCCCC(=O)[O-])c1C ZINC000038155574 563096775 /nfs/dbraw/zinc/09/67/75/563096775.db2.gz LZLFKPCLEZFYMX-UHFFFAOYSA-N -2 0 449.632 6.481 1 30 IKEFRL CCCCCCCCCCOc1ccc([C@H](O)c2cccc(C(=O)[O-])c2)cc1CC(=O)[O-] ZINC000043640948 563121114 /nfs/dbraw/zinc/12/11/14/563121114.db2.gz OUSHWOVPDDYALU-RUZDIDTESA-N -2 0 442.552 5.613 1 30 IKEFRL O=C([O-])c1ccc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c([O-])c1 ZINC000013761585 563005317 /nfs/dbraw/zinc/00/53/17/563005317.db2.gz WHPYNUNVBQASGT-MDWZMJQESA-N -2 0 425.440 5.114 1 30 IKEFRL O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2ccccc2OCc2ccc3ccccc3n2)c1 ZINC000026022345 563028767 /nfs/dbraw/zinc/02/87/67/563028767.db2.gz NQOLLNHEECULBZ-JLHYYAGUSA-N -2 0 425.440 5.114 1 30 IKEFRL CCCCCCCCCCCCc1ccccc1C1S[C@@H](C(=O)[O-])[C@H](C(=O)[O-])S1 ZINC000036189954 563091901 /nfs/dbraw/zinc/09/19/01/563091901.db2.gz BDUWLAJHXQHPPO-WOJBJXKFSA-N -2 0 438.655 6.535 1 30 IKEFRL CCCCCCCCCCc1ccccc1C(SCCC(=O)[O-])SCCC(=O)[O-] ZINC000036189915 563091904 /nfs/dbraw/zinc/09/19/04/563091904.db2.gz IQQMOAWDVLGISG-UHFFFAOYSA-N -2 0 440.671 6.784 1 30 IKEFRL CCCCCCCCCCOc1ccc(C(=O)c2ccc(C(=O)[O-])cc2)cc1CC(=O)[O-] ZINC000043307418 563119904 /nfs/dbraw/zinc/11/99/04/563119904.db2.gz REJKFHPUGHMPDL-UHFFFAOYSA-N -2 0 440.536 5.762 1 30 IKEFRL CCCCCCCCCC(=O)Oc1ccc(C(=O)c2ccc(OP(=O)([O-])[O-])cc2)cc1 ZINC000043450301 563120438 /nfs/dbraw/zinc/12/04/38/563120438.db2.gz BQPWRFHWBDSPSG-UHFFFAOYSA-N -2 0 448.452 5.435 1 30 IKEFRL CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](F)COP(=O)([O-])[O-] ZINC000043482015 563120499 /nfs/dbraw/zinc/12/04/99/563120499.db2.gz VJROYHGHFOTHDX-SQUSKLHYSA-N -2 0 438.517 6.015 1 30 IKEFRL CCCCCCCC/C=C/CCCCCCCC(=O)O[C@@H](CF)COP(=O)([O-])[O-] ZINC000043470283 563120518 /nfs/dbraw/zinc/12/05/18/563120518.db2.gz QCYIVIRLUVTLGV-XTXLJPNXSA-N -2 0 438.517 6.015 1 30 IKEFRL CCCCCCCC/C=C/CCCCCCC[C@@H]1O[C@@H](COP(=O)([O-])[O-])CS1 ZINC000043504118 563120655 /nfs/dbraw/zinc/12/06/55/563120655.db2.gz CKEXYAIQPRXGTP-XNZYIBKVSA-N -2 0 436.595 6.591 1 30 IKEFRL CCCCCCCC/C=C/CCCCCCC[C@H]1CO[C@@H](COP(=O)([O-])[O-])CO1 ZINC000043504325 563120686 /nfs/dbraw/zinc/12/06/86/563120686.db2.gz TVVRIAJJGSYLCC-TXLWKQMCSA-N -2 0 434.554 5.917 1 30 IKEFRL CCCCCCCCCCCCc1ccc(C(=O)C[C@H](SCC(=O)[O-])C(=O)[O-])cc1 ZINC000044220796 563121699 /nfs/dbraw/zinc/12/16/99/563121699.db2.gz LZXDLDLKDLEGGK-QFIPXVFZSA-N -2 0 436.614 5.994 1 30 IKEFRL CCCCCCCCCCCCc1ccc(C(=O)C[C@@H](SCC(=O)[O-])C(=O)[O-])cc1 ZINC000044220801 563121733 /nfs/dbraw/zinc/12/17/33/563121733.db2.gz LZXDLDLKDLEGGK-JOCHJYFZSA-N -2 0 436.614 5.994 1 30 IKEFRL O=C([O-])c1ccc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c([O-])c1 ZINC000013761584 563005278 /nfs/dbraw/zinc/00/52/78/563005278.db2.gz INKDYYTXFGMQMZ-VGOFMYFVSA-N -2 0 425.440 5.114 1 30 IKEFRL C/C=C(\C)C(=O)c1c([O-])c(/C(=C/C(=O)[O-])c2ccccc2)c2c(c1OC)C=CC(C)(C)O2 ZINC000027332394 563041753 /nfs/dbraw/zinc/04/17/53/563041753.db2.gz ITDQXOISWWDOGP-MSBMPMNRSA-N -2 0 434.488 5.250 1 30 IKEFRL CCCCCCCCCCc1ccc(C(SCCC(=O)[O-])SCCC(=O)[O-])cc1 ZINC000036189933 563091912 /nfs/dbraw/zinc/09/19/12/563091912.db2.gz HGZLAGRHTXBLSE-UHFFFAOYSA-N -2 0 440.671 6.784 1 30 IKEFRL CCCCCCCCCCOc1ccc(Cc2cccc(C(=O)[O-])c2)cc1CCC(=O)[O-] ZINC000043307462 563119921 /nfs/dbraw/zinc/11/99/21/563119921.db2.gz PSLYQUXFVDAZPL-UHFFFAOYSA-N -2 0 440.580 6.512 1 30 IKEFRL CCCCCCCCCCOc1ccc(C(=O)c2ccccc2C(=O)[O-])cc1CC(=O)[O-] ZINC000043300535 563119930 /nfs/dbraw/zinc/11/99/30/563119930.db2.gz VSODTZHSOWGNIH-UHFFFAOYSA-N -2 0 440.536 5.762 1 30 IKEFRL CCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(OP(=O)([O-])[O-])cc1 ZINC000043450607 563120430 /nfs/dbraw/zinc/12/04/30/563120430.db2.gz ZNGVYQRNCHVBER-FPLPWBNLSA-N -2 0 425.506 6.354 1 30 IKEFRL CCCCCCCCCCCC(=O)c1c(C)c(CC(=O)[O-])n(CCCCCC(=O)[O-])c1C ZINC000043860754 563121375 /nfs/dbraw/zinc/12/13/75/563121375.db2.gz UTFQFPKSTDAPBU-UHFFFAOYSA-N -2 0 449.632 6.481 1 30 IKEFRL CCCCCCCCc1ccc(OC/C(Cn2ccc3cc(C(=O)[O-])ccc32)=N\[O-])cc1 ZINC000066066250 563157128 /nfs/dbraw/zinc/15/71/28/563157128.db2.gz RLXZDZQLYPAAMB-VYIQYICTSA-N -2 0 436.552 6.152 1 30 IKEFRL CCCCCCCCn1c2ccccc2c2cc(CCC(=O)[O-])c(OCC(=O)[O-])cc21 ZINC000072106518 563163055 /nfs/dbraw/zinc/16/30/55/563163055.db2.gz ZVEJTPACEWXXBQ-UHFFFAOYSA-N -2 0 425.525 5.636 1 30 IKEFRL O=C([O-])CCCC[C@@]1(c2ccccc2)CC([O-])=C(SCCc2ccccc2)C(=O)O1 ZINC000100898657 581102100 /nfs/dbraw/zinc/10/21/00/581102100.db2.gz WVFVKWPUGTWDTD-DEOSSOPVSA-N -2 0 426.534 5.219 1 30 IKEFRL CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(=S)P(=O)([O-])[O-] ZINC000038153235 541108737 /nfs/dbraw/zinc/10/87/37/541108737.db2.gz XZTCVMGTFXITNZ-KTKRTIGZSA-N -2 0 433.595 6.035 1 30 IKEFRL C=C1CC[C@@H]2[C@](C)(C(=O)[O-])CCC[C@]2(C)[C@H]1Cc1c(C)ccc2c1C(=O)C(=O)C(C)=C2[O-] ZINC000095486366 291394789 /nfs/dbraw/zinc/39/47/89/291394789.db2.gz UTTDRYQLKRWJQS-IHKGIWLBSA-N -2 0 436.548 5.612 1 30 biogenic,in-vitro IKEFRL O=C([O-])c1ccc([O-])c(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1 ZINC000013761565 563005296 /nfs/dbraw/zinc/00/52/96/563005296.db2.gz WOOGNRDKJXUFCT-XYOKQWHBSA-N -2 0 425.440 5.114 1 30 IKEFRL CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])CC(C)C ZINC000036176639 563091572 /nfs/dbraw/zinc/09/15/72/563091572.db2.gz YKMRNEVICNBFHK-OAQYLSRUSA-N -2 0 435.586 6.108 1 30 IKEFRL CCCCCCCCCCCCc1ccccc1C(SCC(=O)[O-])SCC(=O)[O-] ZINC000036189926 563091928 /nfs/dbraw/zinc/09/19/28/563091928.db2.gz WWQFMCKPIBAFRI-UHFFFAOYSA-N -2 0 440.671 6.784 1 30 IKEFRL CCCCCCCCCOc1ccccc1C(SCCC(=O)[O-])SCCC(=O)[O-] ZINC000036189948 563091890 /nfs/dbraw/zinc/09/18/90/563091890.db2.gz LZZXFNNYJMJEFL-UHFFFAOYSA-N -2 0 442.643 6.230 1 30 IKEFRL CCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1CCC(=O)[O-] ZINC000043307519 563119951 /nfs/dbraw/zinc/11/99/51/563119951.db2.gz VVPCMCUCDAAKBY-UHFFFAOYSA-N -2 0 426.509 5.372 1 30 IKEFRL CCCCCCCCCCCCCCCC(=O)O[C@H](COP(=O)([O-])[O-])CC(F)F ZINC000043482031 563120693 /nfs/dbraw/zinc/12/06/93/563120693.db2.gz VRLQVTSTXLGLOM-SFHVURJKSA-N -2 0 444.496 6.144 1 30 IKEFRL Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)O3)c(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1 ZINC000084712548 563177648 /nfs/dbraw/zinc/17/76/48/563177648.db2.gz OYERSFLJGNIXRX-AUEPDCJTSA-N -2 0 449.315 5.665 1 30 IKEFRL CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])[O-] ZINC000040165179 571759149 /nfs/dbraw/zinc/75/91/49/571759149.db2.gz RPAOEHFOGLEBTJ-HXUWFJFHSA-N -2 0 438.542 5.261 1 30 endogenous,in-man IKEFRL O=C([O-])CCCC[C@]1(c2ccccc2)CC([O-])=C(SCCc2ccccc2)C(=O)O1 ZINC000100898655 581102145 /nfs/dbraw/zinc/10/21/45/581102145.db2.gz WVFVKWPUGTWDTD-XMMPIXPASA-N -2 0 426.534 5.219 1 30 IKEFRL CC(C)c1ccccc1SC1=C([O-])C[C@@](CCCCC(=O)[O-])(c2ccccc2)OC1=O ZINC000027766417 563047131 /nfs/dbraw/zinc/04/71/31/563047131.db2.gz QGEJQIVGLDSEAL-VWLOTQADSA-N -2 0 440.561 6.159 1 30 IKEFRL CCCCCCCCCCCCCCCC(=O)O[C@H](COP(=O)([O-])[O-])C(F)F ZINC000043482223 563120631 /nfs/dbraw/zinc/12/06/31/563120631.db2.gz FNESAIQQDLSXRX-QGZVFWFLSA-N -2 0 430.469 5.754 1 30 IKEFRL O=C([O-])c1ccc(/N=C(C(=N\c2ccc(C(=O)[O-])cc2)/c2ccccc2)\c2ccccc2)cc1 ZINC000031900060 563083752 /nfs/dbraw/zinc/08/37/52/563083752.db2.gz VDYSSHCFGBQRJW-ZUSIYWPSSA-N -2 0 448.478 6.025 1 30 IKEFRL CCCCCCCCCCOc1ccc(Oc2cccc(C(=O)[O-])c2)cc1CCC(=O)[O-] ZINC000043300508 563119880 /nfs/dbraw/zinc/11/98/80/563119880.db2.gz IXLFKOJQTPUKDS-UHFFFAOYSA-N -2 0 442.552 6.714 1 30 IKEFRL CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000043307416 563119932 /nfs/dbraw/zinc/11/99/32/563119932.db2.gz KHOISPMNWGMVEH-UHFFFAOYSA-N -2 0 426.509 5.834 1 30 IKEFRL CCCCCC/C=C\CCCCCCCC(=O)Oc1cccc(OP(=O)([O-])[O-])c1 ZINC000043450479 563120403 /nfs/dbraw/zinc/12/04/03/563120403.db2.gz NBTCWTBRKRXAAD-FPLPWBNLSA-N -2 0 426.490 6.321 1 30 IKEFRL CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](CF)COP(=O)([O-])[O-] ZINC000043481917 563120558 /nfs/dbraw/zinc/12/05/58/563120558.db2.gz QCYIVIRLUVTLGV-SQUSKLHYSA-N -2 0 438.517 6.015 1 30 IKEFRL