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-])c1cc(Cl)c(O)c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1 ZINC000013761563 562990037 /nfs/dbraw/zinc/99/00/37/562990037.db2.gz KRFOTWNULZGQIS-KPKJPENVSA-N -1 2 459.885 5.767 1 30 JKEFLM CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P@@](=O)([O-])O)Cc1ccccc1 ZINC000036176642 563123286 /nfs/dbraw/zinc/12/32/86/563123286.db2.gz RDULUBACNRGJKD-XMMPIXPASA-N -1 2 469.603 6.305 1 30 JKEFLM CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P@](=O)([O-])O)Cc1ccccc1 ZINC000036176642 563123288 /nfs/dbraw/zinc/12/32/88/563123288.db2.gz RDULUBACNRGJKD-XMMPIXPASA-N -1 2 469.603 6.305 1 30 JKEFLM O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)[P@](=O)([O-])O)cc1 ZINC000049774992 563203504 /nfs/dbraw/zinc/20/35/04/563203504.db2.gz RMLZTVFBOSBQAP-UHFFFAOYSA-N -1 2 463.217 5.204 1 30 JKEFLM O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)[P@@](=O)([O-])O)cc1 ZINC000049774992 563203505 /nfs/dbraw/zinc/20/35/05/563203505.db2.gz RMLZTVFBOSBQAP-UHFFFAOYSA-N -1 2 463.217 5.204 1 30 JKEFLM CCCCCCCCc1ccc(CCCCCC[C@H]2OC[C@@H](CO[P@@](=O)([O-])O)O2)cc1 ZINC000036184631 541109300 /nfs/dbraw/zinc/10/93/00/541109300.db2.gz WIPCJMREODOQIJ-ZEQRLZLVSA-N -1 2 456.560 5.933 1 30 JKEFLM CCCCCCCCc1ccc(CCCCCC[C@H]2OC[C@@H](CO[P@](=O)([O-])O)O2)cc1 ZINC000036184631 541109305 /nfs/dbraw/zinc/10/93/05/541109305.db2.gz WIPCJMREODOQIJ-ZEQRLZLVSA-N -1 2 456.560 5.933 1 30 JKEFLM CN(C)c1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(N(C)C)cc3)c(O)cc2[O-])cc1 ZINC000026530988 563029691 /nfs/dbraw/zinc/02/96/91/563029691.db2.gz PZQWJHCPGJCZHN-KAVGSWPWSA-N -1 2 456.542 5.022 1 30 JKEFLM CCCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])O ZINC000044406611 563172682 /nfs/dbraw/zinc/17/26/82/563172682.db2.gz PBTCGPITOGPANY-RQWLHQTBSA-N -1 2 450.553 5.427 1 30 JKEFLM CCCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O ZINC000044406611 563172683 /nfs/dbraw/zinc/17/26/83/563172683.db2.gz PBTCGPITOGPANY-RQWLHQTBSA-N -1 2 450.553 5.427 1 30 JKEFLM CCC(=O)C1C(C(=O)c2c([O-])c(CC=C(C)C)c(O)c3c(C)c(C)c(=O)oc23)=CCC[C@@H]1C ZINC000070454363 291565596 /nfs/dbraw/zinc/56/55/96/291565596.db2.gz MJJZVOIXKVUBQD-YISVQYQQSA-N -1 2 452.547 6.091 1 30 biogenic,in-vitro JKEFLM CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])O ZINC000044404671 563172522 /nfs/dbraw/zinc/17/25/22/563172522.db2.gz YAERNOYIELLICR-OAQYLSRUSA-N -1 2 452.569 5.651 1 30 JKEFLM CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])O ZINC000044404671 563172523 /nfs/dbraw/zinc/17/25/23/563172523.db2.gz YAERNOYIELLICR-OAQYLSRUSA-N -1 2 452.569 5.651 1 30 JKEFLM CCCCCCCCc1ccc(CCCCCC[C@@H]2OC[C@@H](CO[P@@](=O)([O-])O)O2)cc1 ZINC000036184630 541109154 /nfs/dbraw/zinc/10/91/54/541109154.db2.gz WIPCJMREODOQIJ-BJKOFHAPSA-N -1 2 456.560 5.933 1 30 JKEFLM CCCCCCCCc1ccc(CCCCCC[C@@H]2OC[C@@H](CO[P@](=O)([O-])O)O2)cc1 ZINC000036184630 541109159 /nfs/dbraw/zinc/10/91/59/541109159.db2.gz WIPCJMREODOQIJ-BJKOFHAPSA-N -1 2 456.560 5.933 1 30 JKEFLM CCCCCCCCc1ccc(CCCCCC[C@@H]2OC[C@H](CO[P@@](=O)([O-])O)O2)cc1 ZINC000036184628 541109288 /nfs/dbraw/zinc/10/92/88/541109288.db2.gz WIPCJMREODOQIJ-DNQXCXABSA-N -1 2 456.560 5.933 1 30 JKEFLM CCCCCCCCc1ccc(CCCCCC[C@@H]2OC[C@H](CO[P@](=O)([O-])O)O2)cc1 ZINC000036184628 541109293 /nfs/dbraw/zinc/10/92/93/541109293.db2.gz WIPCJMREODOQIJ-DNQXCXABSA-N -1 2 456.560 5.933 1 30 JKEFLM CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@@](=O)([O-])O)OCC ZINC000043598960 563170672 /nfs/dbraw/zinc/17/06/72/563170672.db2.gz WDPLVKQQISOEKQ-QFIPXVFZSA-N -1 2 465.612 5.879 1 30 JKEFLM CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](CO[P@](=O)([O-])O)OCC ZINC000043598960 563170673 /nfs/dbraw/zinc/17/06/73/563170673.db2.gz WDPLVKQQISOEKQ-QFIPXVFZSA-N -1 2 465.612 5.879 1 30 JKEFLM CCCCCCCCCCCCCCCC[NH+]1CCN(Cc2ccc(-c3nc(=O)o[nH]3)cc2)CC1 ZINC000043640858 563170829 /nfs/dbraw/zinc/17/08/29/563170829.db2.gz SSMJVIDPXPUXJL-UHFFFAOYSA-N -1 2 484.729 7.041 1 30 JKEFLM O=C(Nc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049792919 563203955 /nfs/dbraw/zinc/20/39/55/563203955.db2.gz YNNVPTNBEAKHTB-UHFFFAOYSA-N -1 2 478.232 5.595 1 30 JKEFLM O=C(Nc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000049792919 563203956 /nfs/dbraw/zinc/20/39/56/563203956.db2.gz YNNVPTNBEAKHTB-UHFFFAOYSA-N -1 2 478.232 5.595 1 30 JKEFLM CCCCCCCCc1ccc(CCCCCC[C@H]2OC[C@H](CO[P@@](=O)([O-])O)O2)cc1 ZINC000036184629 541109072 /nfs/dbraw/zinc/10/90/72/541109072.db2.gz WIPCJMREODOQIJ-RPWUZVMVSA-N -1 2 456.560 5.933 1 30 JKEFLM CCCCCCCCc1ccc(CCCCCC[C@H]2OC[C@H](CO[P@](=O)([O-])O)O2)cc1 ZINC000036184629 541109078 /nfs/dbraw/zinc/10/90/78/541109078.db2.gz WIPCJMREODOQIJ-RPWUZVMVSA-N -1 2 456.560 5.933 1 30 JKEFLM CCCCCCCCCCCCCCCCCC[S@@+](C)CC(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000034803945 563116286 /nfs/dbraw/zinc/11/62/86/563116286.db2.gz CCKGMUVVDDCICI-PMERELPUSA-O -1 2 489.616 6.178 1 30 JKEFLM CCCCCCCCCCCCCCCCCC[S@@+](C)CC(P(=O)([O-])O)[P@](=O)([O-])O ZINC000034803945 563116287 /nfs/dbraw/zinc/11/62/87/563116287.db2.gz CCKGMUVVDDCICI-PMERELPUSA-O -1 2 489.616 6.178 1 30 JKEFLM CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](CO[P@](=O)([O-])O)C(F)F ZINC000043481913 563170143 /nfs/dbraw/zinc/17/01/43/563170143.db2.gz FJPWQJDOXYSIEW-JBVUFVISSA-N -1 2 456.507 6.310 1 30 JKEFLM CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](CO[P@@](=O)([O-])O)C(F)F ZINC000043481913 563170142 /nfs/dbraw/zinc/17/01/42/563170142.db2.gz FJPWQJDOXYSIEW-JBVUFVISSA-N -1 2 456.507 6.310 1 30 JKEFLM CC(C)C(=O)c1c(O)c(CC2C(=O)C(C(=O)C(C)C)=C([O-])C(C)(C)C2=O)c(O)c2c1OC(C)(C)C=C2 ZINC000103587174 560051410 /nfs/dbraw/zinc/05/14/10/560051410.db2.gz IYMQJWZGCLBBGU-UHFFFAOYSA-N -1 2 498.572 5.121 1 30 biogenic,in-vitro JKEFLM CC(C)C(=O)c1c(O)c(CC2C(=O)C(C)(C)C(=O)C(C(=O)C(C)C)=C2[O-])c(O)c2c1OC(C)(C)C=C2 ZINC000103587174 560051411 /nfs/dbraw/zinc/05/14/11/560051411.db2.gz IYMQJWZGCLBBGU-UHFFFAOYSA-N -1 2 498.572 5.121 1 30 biogenic,in-vitro JKEFLM CC(C)C(=O)c1c(O)c(CC2C(=O)C(=C([O-])C(C)C)C(=O)C(C)(C)C2=O)c(O)c2c1OC(C)(C)C=C2 ZINC000103587174 560051412 /nfs/dbraw/zinc/05/14/12/560051412.db2.gz IYMQJWZGCLBBGU-UHFFFAOYSA-N -1 2 498.572 5.121 1 30 biogenic,in-vitro JKEFLM CSc1nnc(-c2ccccc2N=Cc2c(C)[nH]n(-c3ccc4ccccc4c3)c2=O)c(=O)[n-]1 ZINC000017968679 563014380 /nfs/dbraw/zinc/01/43/80/563014380.db2.gz ZZZLCMFFMVFAKP-VULFUBBASA-N -1 2 468.542 5.070 1 30 JKEFLM CSc1nnc(-c2ccccc2N=CC2C(C)=NN(c3ccc4ccccc4c3)C2=O)c(=O)[n-]1 ZINC000017968679 563014382 /nfs/dbraw/zinc/01/43/82/563014382.db2.gz ZZZLCMFFMVFAKP-VULFUBBASA-N -1 2 468.542 5.070 1 30 JKEFLM CCCCCCCCCCCCCCCCCC[S@+](C)CC(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000034803948 563116312 /nfs/dbraw/zinc/11/63/12/563116312.db2.gz CCKGMUVVDDCICI-SSEXGKCCSA-O -1 2 489.616 6.178 1 30 JKEFLM CCCCCCCCCCCCCCCCCC[S@+](C)CC(P(=O)([O-])O)[P@](=O)([O-])O ZINC000034803948 563116313 /nfs/dbraw/zinc/11/63/13/563116313.db2.gz CCKGMUVVDDCICI-SSEXGKCCSA-O -1 2 489.616 6.178 1 30 JKEFLM CCCCCCCCCCCC(=O)Oc1ccc(C(=O)c2ccc(O[P@@](=O)([O-])O)cc2)cc1 ZINC000043443416 563170044 /nfs/dbraw/zinc/17/00/44/563170044.db2.gz CXIZHUQCQRVLPZ-UHFFFAOYSA-N -1 2 476.506 6.215 1 30 JKEFLM CCCCCCCCCCCC(=O)Oc1ccc(C(=O)c2ccc(O[P@](=O)([O-])O)cc2)cc1 ZINC000043443416 563170045 /nfs/dbraw/zinc/17/00/45/563170045.db2.gz CXIZHUQCQRVLPZ-UHFFFAOYSA-N -1 2 476.506 6.215 1 30 JKEFLM CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](CO[P@@](=O)([O-])O)CC(F)F ZINC000043481751 563170138 /nfs/dbraw/zinc/17/01/38/563170138.db2.gz PJAUTAJRSUGKNH-XTXLJPNXSA-N -1 2 470.534 6.700 1 30 JKEFLM CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](CO[P@](=O)([O-])O)CC(F)F ZINC000043481751 563170139 /nfs/dbraw/zinc/17/01/39/563170139.db2.gz PJAUTAJRSUGKNH-XTXLJPNXSA-N -1 2 470.534 6.700 1 30 JKEFLM CCCCCCCCCCCCCCCCCC(=O)NC[C@H](CO[P@@](=O)([O-])O)OCC ZINC000043598963 563170627 /nfs/dbraw/zinc/17/06/27/563170627.db2.gz WDPLVKQQISOEKQ-JOCHJYFZSA-N -1 2 465.612 5.879 1 30 JKEFLM CCCCCCCCCCCCCCCCCC(=O)NC[C@H](CO[P@](=O)([O-])O)OCC ZINC000043598963 563170628 /nfs/dbraw/zinc/17/06/28/563170628.db2.gz WDPLVKQQISOEKQ-JOCHJYFZSA-N -1 2 465.612 5.879 1 30 JKEFLM CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CC(F)(F)[P@@](=O)([O-])O ZINC000044005170 563171502 /nfs/dbraw/zinc/17/15/02/563171502.db2.gz RUIIWUNKQPNYCP-SQUSKLHYSA-N -1 2 470.534 6.089 1 30 JKEFLM CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CC(F)(F)[P@](=O)([O-])O ZINC000044005170 563171503 /nfs/dbraw/zinc/17/15/03/563171503.db2.gz RUIIWUNKQPNYCP-SQUSKLHYSA-N -1 2 470.534 6.089 1 30 JKEFLM