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(/C=C/c1coc2cc(O)ccc2c1=O)NCc1ccccc1 ZINC000095589432 185381910 /nfs/dbraw/zinc/38/19/10/185381910.db2.gz ZRBRLIJUHDCZOM-RMKNXTFCSA-N 0 2 321.332 2.828 1 0 DFAFLN Cn1c2ccccc2nc1-c1c(O)c2ccccc2n(C)c1=O ZINC000101209971 193808827 /nfs/dbraw/zinc/80/88/27/193808827.db2.gz ZDQDOKWXXVKASN-UHFFFAOYSA-N 0 2 305.337 2.798 1 0 DFAFLN O=C1OC(=Cc2ccc(O)cc2)C(O)=C1c1ccc(O)cc1O ZINC000013373858 560215316 /nfs/dbraw/zinc/21/53/16/560215316.db2.gz LNJMXTRRBBPZDK-AUWJEWJLSA-N 0 2 312.277 2.670 1 0 in-vitro DFAFLN O=C(NCc1ccc(-c2ccccc2)cc1)c1cccc(=O)n1O ZINC000062233127 184224152 /nfs/dbraw/zinc/22/41/52/184224152.db2.gz DDIJQZRWMIFTHG-UHFFFAOYSA-N 0 2 320.348 2.683 1 0 DFAFLN COc1ccc(Oc2oc3cc(O)cc(O)c3c(=O)c2O)cc1 ZINC000095486293 560061472 /nfs/dbraw/zinc/06/14/72/560061472.db2.gz QDGRLOCDVWBEHZ-UHFFFAOYSA-N 0 2 316.265 2.711 1 0 biogenic,in-vitro DFAFLN COc1cc(-c2cc(O)c3c(=O)cc(O)cc-3o2)cc(C)c1O ZINC000085648705 560066994 /nfs/dbraw/zinc/06/69/94/560066994.db2.gz UWOCAPHKEVQLDY-UHFFFAOYSA-N 0 2 314.293 2.894 1 0 biogenic,in-vitro DFAFLN COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(C)c1O ZINC000085648705 560066996 /nfs/dbraw/zinc/06/69/96/560066996.db2.gz UWOCAPHKEVQLDY-UHFFFAOYSA-N 0 2 314.293 2.894 1 0 biogenic,in-vitro DFAFLN Cc1c(C)c(=O)oc2cc(OCc3n[nH]c(=S)o3)ccc12 ZINC000095572289 185380422 /nfs/dbraw/zinc/38/04/22/185380422.db2.gz WOXIEFKOVITRBL-UHFFFAOYSA-N 0 2 304.327 2.661 1 0 DFAFLN CO[C@H]1Oc2ccccc2-c2c(=O)c3c(O)cc(O)cc3oc21 ZINC000096917856 185391352 /nfs/dbraw/zinc/39/13/52/185391352.db2.gz FEMUUAWKOBNFCK-KRWDZBQOSA-N 0 2 312.277 2.909 1 0 DFAFLN COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(N)c1)cc2=O ZINC000040972709 183153742 /nfs/dbraw/zinc/15/37/42/183153742.db2.gz YKKYSLAPXBOCSG-UHFFFAOYSA-N 0 2 313.309 2.765 1 0 DFAFLN COc1c(O)cc(-c2coc3cc(O)ccc3c2=O)cc1O ZINC000014759061 560225707 /nfs/dbraw/zinc/22/57/07/560225707.db2.gz YPSHOHKAIYYZFR-UHFFFAOYSA-N 0 2 300.266 2.585 1 0 biogenic,in-vitro DFAFLN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2C[N@H+]1Cc1ccc(O)cc1 ZINC000073196414 191290190 /nfs/dbraw/zinc/29/01/90/191290190.db2.gz FWSRKMKBCXSLMT-GOSISDBHSA-N 0 2 322.364 2.885 1 0 DFAFLN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2C[N@@H+]1Cc1ccc(O)cc1 ZINC000073196414 191290194 /nfs/dbraw/zinc/29/01/94/191290194.db2.gz FWSRKMKBCXSLMT-GOSISDBHSA-N 0 2 322.364 2.885 1 0 DFAFLN COc1cc(-c2cc(=O)c3c(OC)cc(O)cc3o2)ccc1O ZINC000013484802 290909082 /nfs/dbraw/zinc/90/90/82/290909082.db2.gz JDMXMMBASFOTIF-UHFFFAOYSA-N 0 2 314.293 2.888 1 0 biogenic,in-vitro DFAFLN COc1cc(-c2cc(=O)c3ccc(O)cc3o2)cc(OC)c1O ZINC000040950619 183150648 /nfs/dbraw/zinc/15/06/48/183150648.db2.gz UDPWTADYMOHCIH-UHFFFAOYSA-N 0 2 314.293 2.888 1 0 DFAFLN COc1cc(=O)c2c(O)cc(-c3ccc(O)cc3)oc-2c1OC ZINC000014757478 571722594 /nfs/dbraw/zinc/72/25/94/571722594.db2.gz FTFPXINQVCVDEY-UHFFFAOYSA-N 0 2 314.293 2.888 1 0 endogenous,in-man DFAFLN COc1cc(O)c2c(c1)oc1c(c2=O)OCc2cc(O)ccc2-1 ZINC000059588669 560082613 /nfs/dbraw/zinc/08/26/13/560082613.db2.gz XKSDCDGUMALGSI-UHFFFAOYSA-N 0 2 312.277 2.772 1 0 biogenic,in-vitro DFAFLN COc1cc(=O)c2c(O)c3c(oc-2c1)-c1ccc(O)cc1CO3 ZINC000059588669 560082614 /nfs/dbraw/zinc/08/26/14/560082614.db2.gz XKSDCDGUMALGSI-UHFFFAOYSA-N 0 2 312.277 2.772 1 0 biogenic,in-vitro DFAFLN COc1cc(O)cc(-c2coc3cc(O)cc(=O)c-3c2O)c1 ZINC000085644074 560067404 /nfs/dbraw/zinc/06/74/04/560067404.db2.gz ADKPZCOYGZJTBN-UHFFFAOYSA-N 0 2 300.266 2.585 1 0 biogenic,in-vitro DFAFLN COc1cc(O)cc(-c2coc3cc(O)cc(O)c3c2=O)c1 ZINC000085644074 560067405 /nfs/dbraw/zinc/06/74/05/560067405.db2.gz ADKPZCOYGZJTBN-UHFFFAOYSA-N 0 2 300.266 2.585 1 0 biogenic,in-vitro DFAFLN COc1ccc(-c2coc3c(OC)c(O)cc(=O)c-3c2O)cc1 ZINC000014759277 560225634 /nfs/dbraw/zinc/22/56/34/560225634.db2.gz OABIUNRFCBFKTL-UHFFFAOYSA-N 0 2 314.293 2.888 1 0 biogenic,in-vitro DFAFLN COc1ccnc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1 ZINC000072119711 191040776 /nfs/dbraw/zinc/04/07/76/191040776.db2.gz QFMUUVMGIISNKW-UHFFFAOYSA-N 0 2 314.374 2.564 1 0 DFAFLN O=C(O)c1cn(C2CC2)c2cc(NC3CC3)c(F)cc2c1=O ZINC000006524615 181349201 /nfs/dbraw/zinc/34/92/01/181349201.db2.gz FVHXMWWZMJBKEZ-UHFFFAOYSA-N 0 2 302.305 2.748 1 0 DFAFLN CC(=O)Oc1c(=O)cc2oc(-c3ccccc3)cc(O)c-2c1O ZINC000013584558 560219936 /nfs/dbraw/zinc/21/99/36/560219936.db2.gz RDHQCRSDWNIXDH-UHFFFAOYSA-N 0 2 312.277 2.797 1 0 biogenic,in-vitro DFAFLN COc1cc(O)c2c(=O)cc(-c3c(O)cccc3O)oc2c1 ZINC000014756893 560225418 /nfs/dbraw/zinc/22/54/18/560225418.db2.gz UAAZSBRHWYSPEI-UHFFFAOYSA-N 0 2 300.266 2.585 1 0 biogenic,in-vitro DFAFLN COc1cc(=O)c2c(O)cc(-c3c(O)cccc3O)oc-2c1 ZINC000014756893 560225420 /nfs/dbraw/zinc/22/54/20/560225420.db2.gz UAAZSBRHWYSPEI-UHFFFAOYSA-N 0 2 300.266 2.585 1 0 biogenic,in-vitro DFAFLN COc1cc(O)ccc1-c1coc2cc(O)cc(OC)c2c1=O ZINC000014758997 571722615 /nfs/dbraw/zinc/72/26/15/571722615.db2.gz YUJPVHPOLZJUES-UHFFFAOYSA-N 0 2 314.293 2.888 1 0 endogenous,in-man DFAFLN O=c1cc(O)cc2oc(-c3ccc4c(c3)OCCO4)cc(O)c1-2 ZINC000040828615 183138066 /nfs/dbraw/zinc/13/80/66/183138066.db2.gz YXEDWXKXAROFJA-UHFFFAOYSA-N 0 2 312.277 2.642 1 0 DFAFLN O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(O)cc(O)c12 ZINC000040828615 183138068 /nfs/dbraw/zinc/13/80/68/183138068.db2.gz YXEDWXKXAROFJA-UHFFFAOYSA-N 0 2 312.277 2.642 1 0 DFAFLN CCCCCc1cc(=O)c2c(CC(=O)OC)cc(O)cc2o1 ZINC000042988796 183326310 /nfs/dbraw/zinc/32/63/10/183326310.db2.gz LHRHJRDQHAXPSQ-UHFFFAOYSA-N 0 2 304.342 2.947 1 0 DFAFLN COc1c(Br)c2oc(C)cc(O)c-2c(=O)c1OC ZINC000066074050 184387246 /nfs/dbraw/zinc/38/72/46/184387246.db2.gz PPAFBIBPQDYPCF-UHFFFAOYSA-N 0 2 315.119 2.587 1 0 DFAFLN COc1ccc(-c2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1 ZINC000004037037 181065907 /nfs/dbraw/zinc/06/59/07/181065907.db2.gz JFKKBFIRBQCLPC-UHFFFAOYSA-N 0 2 306.325 2.718 3 0 DFAFLN NS(=O)(=O)c1c(F)c(F)c(Oc2ccccc2)c(F)c1F ZINC000095588905 185382085 /nfs/dbraw/zinc/38/20/85/185382085.db2.gz ODAPZIQZQHNWJS-UHFFFAOYSA-N 0 2 321.251 2.683 1 0 DFAFLN COc1cc(O)c(-c2coc3cc(O)ccc3c2=O)cc1OC ZINC000014758958 560099439 /nfs/dbraw/zinc/09/94/39/560099439.db2.gz UYOJEKMKWXYOEQ-UHFFFAOYSA-N 0 2 314.293 2.888 1 0 endogenous,in-man DFAFLN CO[C@@H]1Oc2ccccc2-c2c(=O)c3c(O)cc(O)cc3oc21 ZINC000096917859 185391441 /nfs/dbraw/zinc/39/14/41/185391441.db2.gz FEMUUAWKOBNFCK-QGZVFWFLSA-N 0 2 312.277 2.909 1 0 DFAFLN COc1ccc(NC(=O)c2cc(=O)c3cccc(O)c3[nH]2)cc1 ZINC000073199518 191291928 /nfs/dbraw/zinc/29/19/28/191291928.db2.gz BVBUWFWVYNBPMS-UHFFFAOYSA-N 0 2 310.309 2.907 1 0 DFAFLN COc1ccc(-c2coc3cc(O)ccc3c2=O)c(OC)c1O ZINC000004175520 181081644 /nfs/dbraw/zinc/08/16/44/181081644.db2.gz WDHLJEOPUWGKKG-UHFFFAOYSA-N 0 2 314.293 2.888 1 0 in-vitro DFAFLN COc1ccc(Oc2cc(=O)c3c(O)cc(O)cc3o2)cc1O ZINC000014775986 290910824 /nfs/dbraw/zinc/91/08/24/290910824.db2.gz QTRKHMNULYYBDM-UHFFFAOYSA-N 0 2 316.265 2.711 1 0 biogenic,in-vitro DFAFLN CCOc1cc(-c2cc(O)c3c(=O)cc(O)cc-3o2)ccc1O ZINC000064437215 184297106 /nfs/dbraw/zinc/29/71/06/184297106.db2.gz CAIHJQODXVKKJZ-UHFFFAOYSA-N 0 2 314.293 2.976 1 0 DFAFLN CCOc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O ZINC000064437215 184297108 /nfs/dbraw/zinc/29/71/08/184297108.db2.gz CAIHJQODXVKKJZ-UHFFFAOYSA-N 0 2 314.293 2.976 1 0 DFAFLN CNC(=S)n1nc(-c2ccc(-c3ccccc3)cc2)nc1N ZINC000026747906 182452686 /nfs/dbraw/zinc/45/26/86/182452686.db2.gz AVBLRDPSTANKJB-UHFFFAOYSA-N 0 2 309.398 2.547 1 0 DFAFLN COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1O ZINC000013543126 571703716 /nfs/dbraw/zinc/70/37/16/571703716.db2.gz QVYSSMFEUBQBEU-UHFFFAOYSA-N 0 2 300.266 2.585 1 0 endogenous,in-man DFAFLN O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2C[N@H+]1Cc1ccc(O)cc1 ZINC000073195669 191289834 /nfs/dbraw/zinc/28/98/34/191289834.db2.gz FWSRKMKBCXSLMT-SFHVURJKSA-N 0 2 322.364 2.885 1 0 DFAFLN O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2C[N@@H+]1Cc1ccc(O)cc1 ZINC000073195669 191289837 /nfs/dbraw/zinc/28/98/37/191289837.db2.gz FWSRKMKBCXSLMT-SFHVURJKSA-N 0 2 322.364 2.885 1 0 DFAFLN COc1c(O)c(C)c2occ(-c3ccccc3O)c(=O)c2c1O ZINC000072109157 191037703 /nfs/dbraw/zinc/03/77/03/191037703.db2.gz PDDVFFPFQMGXKN-UHFFFAOYSA-N 0 2 314.293 2.894 1 0 in-vitro DFAFLN COc1c(O)ccc(-c2coc3cc(O)ccc3c2=O)c1O ZINC000014758942 181969999 /nfs/dbraw/zinc/96/99/99/181969999.db2.gz IELIPFOSZBGSTN-UHFFFAOYSA-N 0 2 300.266 2.585 1 0 DFAFLN