smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[N@H+](c1ccc(C)cc1)C(C)C ZINC000034343478 631061192 /nfs/dbraw/zinc/06/11/92/631061192.db2.gz QCDLJGGXKGOORX-UHFFFAOYSA-N 1 2 191.318 3.620 20 0 AHADLO CCC[N@@H+](c1ccc(C)cc1)C(C)C ZINC000034343478 631061190 /nfs/dbraw/zinc/06/11/90/631061190.db2.gz QCDLJGGXKGOORX-UHFFFAOYSA-N 1 2 191.318 3.620 20 0 AHADLO CCC[NH+](CCC)c1ccc(C)cc1 ZINC000038325162 673920373 /nfs/dbraw/zinc/92/03/73/673920373.db2.gz ILOZECIQNMSVCK-UHFFFAOYSA-N 1 2 191.318 3.621 20 0 AHADLO CCc1ccc(-c2cc[nH+]c(C)c2)cc1 ZINC000116697361 409465176 /nfs/dbraw/zinc/46/51/76/409465176.db2.gz YFPXFMAMCJKHNX-UHFFFAOYSA-N 1 2 197.281 3.619 20 0 AHADLO CCC[N@@H+](CC(C)C)c1ccccc1 ZINC000145350404 582541062 /nfs/dbraw/zinc/54/10/62/582541062.db2.gz HJNBCJSPWPEVMN-UHFFFAOYSA-N 1 2 191.318 3.559 20 0 AHADLO CCC[N@H+](CC(C)C)c1ccccc1 ZINC000145350404 582541060 /nfs/dbraw/zinc/54/10/60/582541060.db2.gz HJNBCJSPWPEVMN-UHFFFAOYSA-N 1 2 191.318 3.559 20 0 AHADLO CCCC[N@@H+](C)c1cc(C)ccc1C ZINC000196282518 566274973 /nfs/dbraw/zinc/27/49/73/566274973.db2.gz CVDDOPXTQGLZFO-UHFFFAOYSA-N 1 2 191.318 3.540 20 0 AHADLO CCCC[N@H+](C)c1cc(C)ccc1C ZINC000196282518 566274967 /nfs/dbraw/zinc/27/49/67/566274967.db2.gz CVDDOPXTQGLZFO-UHFFFAOYSA-N 1 2 191.318 3.540 20 0 AHADLO CCc1[nH+]c2cccc(C)c2c(C)c1C ZINC000225396212 491042184 /nfs/dbraw/zinc/04/21/84/491042184.db2.gz PGUYNMUVIFMKLE-UHFFFAOYSA-N 1 2 199.297 3.722 20 0 AHADLO CCCC[N@@H+](C)c1cc(C)cc(C)c1 ZINC000615457713 347080022 /nfs/dbraw/zinc/08/00/22/347080022.db2.gz XIUBWCTZNMOVJE-UHFFFAOYSA-N 1 2 191.318 3.540 20 0 AHADLO CCCC[N@H+](C)c1cc(C)cc(C)c1 ZINC000615457713 347080019 /nfs/dbraw/zinc/08/00/19/347080019.db2.gz XIUBWCTZNMOVJE-UHFFFAOYSA-N 1 2 191.318 3.540 20 0 AHADLO CCCC[N@@H+](C)c1cccc(C)c1C ZINC000615457737 347079803 /nfs/dbraw/zinc/07/98/03/347079803.db2.gz YEFUBVUHIYQZGB-UHFFFAOYSA-N 1 2 191.318 3.540 20 0 AHADLO CCCC[N@H+](C)c1cccc(C)c1C ZINC000615457737 347079799 /nfs/dbraw/zinc/07/97/99/347079799.db2.gz YEFUBVUHIYQZGB-UHFFFAOYSA-N 1 2 191.318 3.540 20 0 AHADLO CCCC[N@@H+](CC)c1ccccc1C ZINC000754931044 582783794 /nfs/dbraw/zinc/78/37/94/582783794.db2.gz XDDQHIACYODIAY-UHFFFAOYSA-N 1 2 191.318 3.621 20 0 AHADLO CCCC[N@H+](CC)c1ccccc1C ZINC000754931044 582783791 /nfs/dbraw/zinc/78/37/91/582783791.db2.gz XDDQHIACYODIAY-UHFFFAOYSA-N 1 2 191.318 3.621 20 0 AHADLO CCC[N@@H+](CC)c1cc(C)ccc1C ZINC000917407189 630796634 /nfs/dbraw/zinc/79/66/34/630796634.db2.gz STRUDHFCOAIGRW-UHFFFAOYSA-N 1 2 191.318 3.540 20 0 AHADLO CCC[N@H+](CC)c1cc(C)ccc1C ZINC000917407189 630796628 /nfs/dbraw/zinc/79/66/28/630796628.db2.gz STRUDHFCOAIGRW-UHFFFAOYSA-N 1 2 191.318 3.540 20 0 AHADLO CCC[N@@H+](CC)c1ccc(C)cc1C ZINC000917408691 630798284 /nfs/dbraw/zinc/79/82/84/630798284.db2.gz QSEUCYLMTGPTMY-UHFFFAOYSA-N 1 2 191.318 3.540 20 0 AHADLO CCC[N@H+](CC)c1ccc(C)cc1C ZINC000917408691 630798281 /nfs/dbraw/zinc/79/82/81/630798281.db2.gz QSEUCYLMTGPTMY-UHFFFAOYSA-N 1 2 191.318 3.540 20 0 AHADLO CCC[N@@H+](CC)c1cc(C)cc(C)c1 ZINC000917408837 630795977 /nfs/dbraw/zinc/79/59/77/630795977.db2.gz PRPKTIZUMABLGS-UHFFFAOYSA-N 1 2 191.318 3.540 20 0 AHADLO CCC[N@H+](CC)c1cc(C)cc(C)c1 ZINC000917408837 630795973 /nfs/dbraw/zinc/79/59/73/630795973.db2.gz PRPKTIZUMABLGS-UHFFFAOYSA-N 1 2 191.318 3.540 20 0 AHADLO CCC[N@@H+](CC)c1cccc(C)c1C ZINC000920088938 630812225 /nfs/dbraw/zinc/81/22/25/630812225.db2.gz CJYLVOUPDOYKSL-UHFFFAOYSA-N 1 2 191.318 3.540 20 0 AHADLO CCC[N@H+](CC)c1cccc(C)c1C ZINC000920088938 630812223 /nfs/dbraw/zinc/81/22/23/630812223.db2.gz CJYLVOUPDOYKSL-UHFFFAOYSA-N 1 2 191.318 3.540 20 0 AHADLO Cc1ccc(-c2c(C)cc[nH+]c2C)cc1 ZINC001239480239 764792411 /nfs/dbraw/zinc/79/24/11/764792411.db2.gz LVKKFHWSJZDQKP-UHFFFAOYSA-N 1 2 197.281 3.674 20 0 AHADLO Cc1cccc(-c2c(C)cc[nH+]c2C)c1 ZINC001239491256 764803198 /nfs/dbraw/zinc/80/31/98/764803198.db2.gz NRJCVFRAVDQOBJ-UHFFFAOYSA-N 1 2 197.281 3.674 20 0 AHADLO Cc1cc(-c2ccccc2C)cc(C)[nH+]1 ZINC001239502223 764804662 /nfs/dbraw/zinc/80/46/62/764804662.db2.gz HYSKUBNXSHNDHQ-UHFFFAOYSA-N 1 2 197.281 3.674 20 0 AHADLO Cc1ccccc1-c1c(C)cc[nH+]c1C ZINC001239503940 764804979 /nfs/dbraw/zinc/80/49/79/764804979.db2.gz QIWVCOSSUKXYHP-UHFFFAOYSA-N 1 2 197.281 3.674 20 0 AHADLO Cc1cc(C)c(/C=C/C(C)(C)C)c[nH+]1 ZINC001241563310 764973818 /nfs/dbraw/zinc/97/38/18/764973818.db2.gz IZSDVJHDMOBGQH-VOTSOKGWSA-N 1 2 189.302 3.758 20 0 AHADLO Cc1[nH+]ccc(/C=C/C(C)(C)C)c1C ZINC001241563392 764974610 /nfs/dbraw/zinc/97/46/10/764974610.db2.gz KYTZMAUMYUZRIA-SOFGYWHQSA-N 1 2 189.302 3.758 20 0 AHADLO Cc1ccc(/C=C/C(C)(C)C)c(C)[nH+]1 ZINC001241564209 764984354 /nfs/dbraw/zinc/98/43/54/764984354.db2.gz TVDFURXZQAPDHV-CMDGGOBGSA-N 1 2 189.302 3.758 20 0 AHADLO Cc1cc(/C=C/C(C)(C)C)c(C)c[nH+]1 ZINC001241564401 764982114 /nfs/dbraw/zinc/98/21/14/764982114.db2.gz CVFRNGQTLXXNHP-VOTSOKGWSA-N 1 2 189.302 3.758 20 0 AHADLO Cc1cc[nH+]c(C)c1/C=C/C(C)(C)C ZINC001241564683 764978329 /nfs/dbraw/zinc/97/83/29/764978329.db2.gz QEBKSEZLRLKYFH-SOFGYWHQSA-N 1 2 189.302 3.758 20 0 AHADLO Cc1[nH+]ccc(C2=CCCCC2)c1C ZINC001241716601 764986444 /nfs/dbraw/zinc/98/64/44/764986444.db2.gz HXENMYKDMSWRFZ-UHFFFAOYSA-N 1 2 187.286 3.656 20 0 AHADLO Cc1cc[nH+]c(C)c1C1=CCCCC1 ZINC001241717155 764988339 /nfs/dbraw/zinc/98/83/39/764988339.db2.gz ODZCZQUSITUMPL-UHFFFAOYSA-N 1 2 187.286 3.656 20 0 AHADLO Cc1cc(C)c(C2=CCCCC2)c[nH+]1 ZINC001241717329 764989533 /nfs/dbraw/zinc/98/95/33/764989533.db2.gz PZLOAEUKYOTLTH-UHFFFAOYSA-N 1 2 187.286 3.656 20 0 AHADLO Cc1cc(C2=CCCCC2)cc(C)[nH+]1 ZINC001241717604 764990916 /nfs/dbraw/zinc/99/09/16/764990916.db2.gz VCCKWDLDWBZTOC-UHFFFAOYSA-N 1 2 187.286 3.656 20 0 AHADLO Cc1cc(C2=CCCCC2)c(C)c[nH+]1 ZINC001241717828 764986219 /nfs/dbraw/zinc/98/62/19/764986219.db2.gz ZCPGNKJKZOVOIT-UHFFFAOYSA-N 1 2 187.286 3.656 20 0 AHADLO CCC/C=C/c1c[nH+]c(C)cc1C ZINC001242254026 765024412 /nfs/dbraw/zinc/02/44/12/765024412.db2.gz KNVMBSKICKHQJE-VOTSOKGWSA-N 1 2 175.275 3.512 20 0 AHADLO CCC/C=C/c1cc(C)[nH+]cc1C ZINC001242254093 765024790 /nfs/dbraw/zinc/02/47/90/765024790.db2.gz LVCZFFDTSNVHMU-VOTSOKGWSA-N 1 2 175.275 3.512 20 0 AHADLO CCC/C=C/c1c(C)cc[nH+]c1C ZINC001242254238 765024838 /nfs/dbraw/zinc/02/48/38/765024838.db2.gz PZJXJPWLLKGLSM-VOTSOKGWSA-N 1 2 175.275 3.512 20 0 AHADLO CCC/C=C/c1cc[nH+]c(C)c1C ZINC001242254732 765022942 /nfs/dbraw/zinc/02/29/42/765022942.db2.gz ZTUUYKTWHMCXBH-VOTSOKGWSA-N 1 2 175.275 3.512 20 0 AHADLO CCC/C=C/c1ccc(C)[nH+]c1C ZINC001242254882 765023547 /nfs/dbraw/zinc/02/35/47/765023547.db2.gz IUPIHEOQHOMODT-VOTSOKGWSA-N 1 2 175.275 3.512 20 0 AHADLO C/C(=C\C=C\[NH3+])C1=CCC(C)(C)CC1 ZINC001242329034 765026294 /nfs/dbraw/zinc/02/62/94/765026294.db2.gz IBVLTVOCHQCNGG-ZVSIBQGLSA-N 1 2 191.318 3.542 20 0 AHADLO C/C(=C\C=C\[NH3+])C1=CCCCCCC1 ZINC001242505270 765034189 /nfs/dbraw/zinc/03/41/89/765034189.db2.gz ZYGZVXHHEBLGDW-KOHXEFMRSA-N 1 2 191.318 3.686 20 0 AHADLO CC[C@@H](C)c1cc(C2CC2)c[nH+]c1C ZINC001249865275 765362350 /nfs/dbraw/zinc/36/23/50/765362350.db2.gz KEAMOVRELWADLO-SECBINFHSA-N 1 2 189.302 3.781 20 0 AHADLO CC[C@H](C)c1cc(C2CC2)c[nH+]c1C ZINC001249865280 765365140 /nfs/dbraw/zinc/36/51/40/765365140.db2.gz KEAMOVRELWADLO-VIFPVBQESA-N 1 2 189.302 3.781 20 0 AHADLO CCC(CC)Cc1cc(C)c[nH+]c1C ZINC001249928904 765382540 /nfs/dbraw/zinc/38/25/40/765382540.db2.gz SXUYPPODVDNLEK-UHFFFAOYSA-N 1 2 191.318 3.677 20 0 AHADLO CCC(CC)Cc1c[nH+]cc(C)c1C ZINC001249930555 765382602 /nfs/dbraw/zinc/38/26/02/765382602.db2.gz LLTGGHQANUFMQF-UHFFFAOYSA-N 1 2 191.318 3.677 20 0 AHADLO CCCCc1cc(C2CC2)c[nH+]c1C ZINC001249980266 765433369 /nfs/dbraw/zinc/43/33/69/765433369.db2.gz UPUJVFWFRHCVMV-UHFFFAOYSA-N 1 2 189.302 3.610 20 0 AHADLO Cc1cc(CC2CCCCC2)cc[nH+]1 ZINC001250043832 766898182 /nfs/dbraw/zinc/89/81/82/766898182.db2.gz VKGGRKJIQLNYKB-UHFFFAOYSA-N 1 2 189.302 3.513 20 0 AHADLO