smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2-c1cc[nH+]c2cc(Cl)ccc21 ZINC000036126999 581099457 /nfs/dbraw/zinc/09/94/57/581099457.db2.gz VJXYIASUBZUHMU-UHFFFAOYSA-N 0 2 380.831 4.776 1 0 GJAFLN COc1cc(Oc2ccc(Cl)cc2Cl)ccc1C[C@H]1SC(=O)NC1=O ZINC000045356013 205095843 /nfs/dbraw/zinc/09/58/43/205095843.db2.gz LKSQVJZAABFMRR-OAHLLOKOSA-N 0 2 398.267 4.688 1 0 GJAFLN O=S(=O)(c1ccccc1)c1c(O)ccc2cc(-c3cccc(O)c3)ccc21 ZINC000040894406 205073640 /nfs/dbraw/zinc/07/36/40/205073640.db2.gz GUTMKRRZRGCGJL-UHFFFAOYSA-N 0 2 376.433 4.751 1 0 GJAFLN Clc1ccc2nc(Nc3nnc4sc(-c5ccccc5)nn34)sc2c1 ZINC000098084866 211380170 /nfs/dbraw/zinc/38/01/70/211380170.db2.gz NJAJNFRBCRBPKW-UHFFFAOYSA-N 0 2 384.877 4.860 1 0 GJAFLN O=C(O)c1cn(Cc2cccc(-c3ccccc3)c2)c2c(F)ccc(F)c2c1=O ZINC000096906824 211350710 /nfs/dbraw/zinc/35/07/10/211350710.db2.gz KSSSLXQFXCYFQO-UHFFFAOYSA-N 0 2 391.373 4.693 1 0 GJAFLN Cc1ccc(Sc2c(C)[nH]c(S(=O)(=O)c3ccc(C)cc3)cc2=O)cc1 ZINC000040846642 205072070 /nfs/dbraw/zinc/07/20/70/205072070.db2.gz CSVSCUJVJADUCI-UHFFFAOYSA-N 0 2 385.510 4.696 1 0 GJAFLN c1[nH]nc2c1Cc1cc(-c3cn(-c4ccccc4)nc3-c3ccncc3)ccc1-2 ZINC000071334223 211047406 /nfs/dbraw/zinc/04/74/06/211047406.db2.gz WQOHCLXKZOFZAI-UHFFFAOYSA-N 0 2 375.435 4.896 1 0 GJAFLN CCOC(=O)c1c(O)c2ccc(=O)cc-2[nH]c1-c1cccc(-c2ccccc2)c1 ZINC000095554566 211276991 /nfs/dbraw/zinc/27/69/91/211276991.db2.gz ORGMUXKFFBVKET-UHFFFAOYSA-N 0 2 385.419 4.744 1 0 GJAFLN O=C(NOCc1ccccc1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1 ZINC000014959177 581099785 /nfs/dbraw/zinc/09/97/85/581099785.db2.gz CVYVCWOKSDKRHQ-UHFFFAOYSA-N 0 2 392.846 4.587 1 0 GJAFLN Cc1ccc(C)c(C(=O)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000040424107 205066085 /nfs/dbraw/zinc/06/60/85/205066085.db2.gz QBUUYWLCPVRJLG-UHFFFAOYSA-N 0 2 399.082 4.786 1 0 GJAFLN COc1c(Cl)c(=O)c2c(O)c(-c3ccc(O)c(Cl)c3)coc-2c1Cl ZINC000013451751 291141224 /nfs/dbraw/zinc/14/12/24/291141224.db2.gz REXBVZLBTQFFQZ-UHFFFAOYSA-N 0 2 387.602 4.840 1 0 biogenic,in-vitro GJAFLN O=c1c2ccc(O)cc2oc(Sc2ccc(O)cc2)c1-c1ccc(O)cc1 ZINC000003938351 204022065 /nfs/dbraw/zinc/02/20/65/204022065.db2.gz LEPQJMJRRWZPKD-UHFFFAOYSA-N 0 2 378.405 4.728 1 0 GJAFLN O=C([O-])/C=C/C1CC[NH+](c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000072113522 205305702 /nfs/dbraw/zinc/30/57/02/205305702.db2.gz XRKVMMNQOUPRFU-DAFODLJHSA-N 0 2 381.516 4.717 1 0 GJAFLN Cc1ccc(-c2[nH]c(S(=O)(=O)C(F)(F)C(F)F)nc2-c2ccccc2)cc1 ZINC000040505674 205068069 /nfs/dbraw/zinc/06/80/69/205068069.db2.gz LONYDALCDOWBFK-UHFFFAOYSA-N 0 2 398.381 4.684 1 0 GJAFLN Cc1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[nH]c2-c2ccccc2)cc1 ZINC000040505674 205068076 /nfs/dbraw/zinc/06/80/76/205068076.db2.gz LONYDALCDOWBFK-UHFFFAOYSA-N 0 2 398.381 4.684 1 0 GJAFLN CCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21 ZINC000033817947 210654253 /nfs/dbraw/zinc/65/42/53/210654253.db2.gz HVWVEBJNUHGACI-UHFFFAOYSA-N 0 2 376.239 4.617 1 0 GJAFLN Cc1cccc(C)c1C(=O)Nc1cc(Br)c(O)c(Br)c1 ZINC000040949497 205075700 /nfs/dbraw/zinc/07/57/00/205075700.db2.gz IFECSMFQARKPSU-UHFFFAOYSA-N 0 2 399.082 4.786 1 0 in-vivo GJAFLN O=C(c1ccccc1)c1cccc(-c2c(=O)[nH]c3cc(Cl)ccc3c2O)c1 ZINC000013775717 210090718 /nfs/dbraw/zinc/09/07/18/210090718.db2.gz MTQNMNSMPBPUBB-UHFFFAOYSA-N 0 2 375.811 4.785 1 0 GJAFLN CC(C)=CCc1c(O)cc(O)c(C(=O)c2cccc(O)c2CC=C(C)C)c1O ZINC000003630062 560189019 /nfs/dbraw/zinc/18/90/19/560189019.db2.gz RJRXEFUEAJKCQJ-UHFFFAOYSA-N 0 2 382.456 4.757 1 0 biogenic,in-vitro GJAFLN Cc1ccccc1C1C(=O)c2c(c3cc(Br)ccc3nc2C)C1=O ZINC000103283057 208423306 /nfs/dbraw/zinc/42/33/06/208423306.db2.gz WWUFWCFGRSHVMC-SFHVURJKSA-N 0 2 380.241 4.777 1 0 GJAFLN O=C(Nc1cc(Sc2nc[nH]n2)c(O)c2ccccc12)c1ccc(Cl)cc1 ZINC000096922646 208327739 /nfs/dbraw/zinc/32/77/39/208327739.db2.gz PDCATXDNNJBBKX-UHFFFAOYSA-N 0 2 396.859 4.720 1 0 GJAFLN COc1cc(Oc2ccc(Cl)cc2Cl)ccc1C[C@@H]1SC(=O)NC1=O ZINC000045356017 207655795 /nfs/dbraw/zinc/65/57/95/207655795.db2.gz LKSQVJZAABFMRR-HNNXBMFYSA-N 0 2 398.267 4.688 1 0 GJAFLN CCCCCn1c(C)c(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccccc21 ZINC000028864460 221685243 /nfs/dbraw/zinc/68/52/43/221685243.db2.gz VUROPKVYUGONAQ-QGZVFWFLSA-N 0 2 376.500 4.991 1 0 GJAFLN COc1ccc(-c2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)cc1 ZINC000043015497 221947209 /nfs/dbraw/zinc/94/72/09/221947209.db2.gz RQUAOANYNZBWGX-UHFFFAOYSA-N 0 2 396.493 4.773 1 0 GJAFLN COc1cc(C(=O)c2coc3c2cc(O)c(Cl)c3Cl)cc(OC)c1OC ZINC000072176310 222217109 /nfs/dbraw/zinc/21/71/09/222217109.db2.gz PFSXIIQHPXREQO-UHFFFAOYSA-N 0 2 397.210 4.702 1 0 GJAFLN COc1cc2c(cc1OC)-c1[nH]nc(-c3ccc(-c4ccc(N)cc4)cc3)c1C2 ZINC000028954301 207351557 /nfs/dbraw/zinc/35/15/57/207351557.db2.gz AYPPNIJDOCBYTF-UHFFFAOYSA-N 0 2 383.451 4.914 1 0 GJAFLN COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4ccc(N)cc4)cc3)c1C2 ZINC000028954301 207351562 /nfs/dbraw/zinc/35/15/62/207351562.db2.gz AYPPNIJDOCBYTF-UHFFFAOYSA-N 0 2 383.451 4.914 1 0 GJAFLN O=c1c(O)c(O)c(O)c(-c2cc3ccccc3o2)cc1-c1cc2ccccc2o1 ZINC000013775904 221288465 /nfs/dbraw/zinc/28/84/65/221288465.db2.gz BOTPLRDQNPXHQL-UHFFFAOYSA-N 0 2 386.359 4.990 1 0 GJAFLN O=c1c(O)c(O)c(-c2cc3ccccc3o2)cc(-c2cc3ccccc3o2)c1O ZINC000013775904 221288469 /nfs/dbraw/zinc/28/84/69/221288469.db2.gz BOTPLRDQNPXHQL-UHFFFAOYSA-N 0 2 386.359 4.990 1 0 GJAFLN O=C(c1ccc(OCc2ccccc2)cc1)c1cc(Br)ccc1O ZINC000095560278 222353982 /nfs/dbraw/zinc/35/39/82/222353982.db2.gz VFEGTIRUBWBAMR-UHFFFAOYSA-N 0 2 383.241 4.965 1 0 GJAFLN CC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1C(=O)Nc1ccc(F)cc1 ZINC000028863551 221685930 /nfs/dbraw/zinc/68/59/30/221685930.db2.gz WEBRFQOIQGPHHF-UHFFFAOYSA-N 0 2 376.598 4.964 1 0 GJAFLN Cc1cc(C[C@@H]2SC(=O)NC2=O)cc(C)c1Oc1ccc(O)c(C(C)C)c1 ZINC000001494323 212247258 /nfs/dbraw/zinc/24/72/58/212247258.db2.gz KTSOVZUQNVBSCB-SFHVURJKSA-N 0 2 385.485 4.819 1 0 GJAFLN CC(C)=CCc1c(O)c(C(=O)c2ccc(O)cc2)c(O)c2c1OC(C)(C)C=C2 ZINC000005854369 206293068 /nfs/dbraw/zinc/29/30/68/206293068.db2.gz QSVXAYSUSAXBGQ-UHFFFAOYSA-N 0 2 380.440 4.727 1 0 GJAFLN COc1ccc(-c2c(=O)c3ccc(O)cc3oc2SCc2ccncc2)cc1 ZINC000013581390 221275727 /nfs/dbraw/zinc/27/57/27/221275727.db2.gz GMFZBGAQKAVZSP-UHFFFAOYSA-N 0 2 391.448 4.862 1 0 GJAFLN