smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1CN(Cc2cc(Cl)cc(Cl)c2O)C1 ZINC001203580508 966696573 /nfs/dbraw/zinc/69/65/73/966696573.db2.gz PNTKOAUPWOYNKD-UHFFFAOYSA-N 0 2 246.093 2.084 20 10 BECDLN Cc1ccc([C@H](C)[NH2+][C@@H]2CC[N@H+](C)C2)c(O)c1C ZINC000756536914 585320605 /nfs/dbraw/zinc/32/06/05/585320605.db2.gz XFNCULUGMBEVPW-QWHCGFSZSA-N 0 2 248.370 2.364 20 10 BECDLN O=C([O-])CCC[NH2+]Cc1cccc(Cl)c1O ZINC000165152213 598193009 /nfs/dbraw/zinc/19/30/09/598193009.db2.gz BGMWBFPPCNAWHW-UHFFFAOYSA-N 0 2 243.690 2.000 20 10 BECDLN COc1ccc2c(c1)CCC[N@H+]2CCCC(=O)[O-] ZINC000738110626 585041002 /nfs/dbraw/zinc/04/10/02/585041002.db2.gz NRDZUPWYMCRWRW-UHFFFAOYSA-N 0 2 249.310 2.313 20 10 BECDLN COc1ccc2c(c1)CCC[N@@H+]2CCCC(=O)[O-] ZINC000738110626 585041003 /nfs/dbraw/zinc/04/10/03/585041003.db2.gz NRDZUPWYMCRWRW-UHFFFAOYSA-N 0 2 249.310 2.313 20 10 BECDLN Cc1ccc([C@@H](C)[NH2+][C@@H]2CC[N@H+](C)C2)c(O)c1C ZINC000756536909 585320817 /nfs/dbraw/zinc/32/08/17/585320817.db2.gz XFNCULUGMBEVPW-CHWSQXEVSA-N 0 2 248.370 2.364 20 10 BECDLN CC[NH2+][C@H](C)C[NH2+]Cc1cccc(Cl)c1O ZINC000841066329 587943053 /nfs/dbraw/zinc/94/30/53/587943053.db2.gz SBJOVMZCVGSSEC-SECBINFHSA-N 0 2 242.750 2.133 20 10 BECDLN CC[NH2+][C@H](C)C[NH2+]Cc1cccc(Cl)c1[O-] ZINC000841066329 587943057 /nfs/dbraw/zinc/94/30/57/587943057.db2.gz SBJOVMZCVGSSEC-SECBINFHSA-N 0 2 242.750 2.133 20 10 BECDLN Cc1ncoc1CNCc1c(O)cccc1F ZINC000896644798 636209112 /nfs/dbraw/zinc/20/91/12/636209112.db2.gz ZHKJOQXPTFMCAM-UHFFFAOYSA-N 0 2 236.246 2.118 20 10 BECDLN Cc1ccc([C@H](C)[NH2+][C@H]2CC[N@H+](C)C2)c(O)c1C ZINC000756536917 585320689 /nfs/dbraw/zinc/32/06/89/585320689.db2.gz XFNCULUGMBEVPW-STQMWFEESA-N 0 2 248.370 2.364 20 10 BECDLN CCCC[N@H+](C)c1ccc(OCC(=O)[O-])cc1 ZINC000846279569 588263732 /nfs/dbraw/zinc/26/37/32/588263732.db2.gz GJPXBIWLULZBQG-UHFFFAOYSA-N 0 2 237.299 2.386 20 10 BECDLN CCCC[N@@H+](C)c1ccc(OCC(=O)[O-])cc1 ZINC000846279569 588263733 /nfs/dbraw/zinc/26/37/33/588263733.db2.gz GJPXBIWLULZBQG-UHFFFAOYSA-N 0 2 237.299 2.386 20 10 BECDLN C[C@@H]1C[C@H]1C[N@H+](C)c1ccc(OCC(=O)[O-])cc1 ZINC000863466775 589290637 /nfs/dbraw/zinc/29/06/37/589290637.db2.gz BSVJUWXHSIMXIM-MNOVXSKESA-N 0 2 249.310 2.242 20 10 BECDLN C[C@@H]1C[C@H]1C[N@@H+](C)c1ccc(OCC(=O)[O-])cc1 ZINC000863466775 589290638 /nfs/dbraw/zinc/29/06/38/589290638.db2.gz BSVJUWXHSIMXIM-MNOVXSKESA-N 0 2 249.310 2.242 20 10 BECDLN C[N@H+](Cc1ccno1)Cc1cccc(F)c1[O-] ZINC001138129605 990885967 /nfs/dbraw/zinc/88/59/67/990885967.db2.gz MKJJTTBPEJOCGK-UHFFFAOYSA-N 0 2 236.246 2.151 20 10 BECDLN C[N@@H+](Cc1ccno1)Cc1cccc(F)c1[O-] ZINC001138129605 990885970 /nfs/dbraw/zinc/88/59/70/990885970.db2.gz MKJJTTBPEJOCGK-UHFFFAOYSA-N 0 2 236.246 2.151 20 10 BECDLN CC1(F)CN(Cc2c(F)ccc(F)c2O)C1 ZINC001139684106 991311703 /nfs/dbraw/zinc/31/17/03/991311703.db2.gz HFNRZYYIAIZEFZ-UHFFFAOYSA-N 0 2 231.217 2.214 20 10 BECDLN Oc1c(F)ccc(F)c1CN1C[C@@H](F)[C@H](F)C1 ZINC001139684659 991314101 /nfs/dbraw/zinc/31/41/01/991314101.db2.gz KFCWEMMBUKYMIP-NXEZZACHSA-N 0 2 249.207 2.162 20 10 BECDLN C[C@H]([NH2+]CC(C)(C)[NH3+])c1cc(F)cc(F)c1O ZINC000817961180 586851812 /nfs/dbraw/zinc/85/18/12/586851812.db2.gz YKBYUIOHFRDFIL-ZETCQYMHSA-N 0 2 244.285 2.058 20 10 BECDLN [O-]c1cc(F)c(F)cc1C[NH+]1CCSCC1 ZINC001142512495 961468728 /nfs/dbraw/zinc/46/87/28/961468728.db2.gz ARDFHBXPAZBWPK-UHFFFAOYSA-N 0 2 245.294 2.219 20 10 BECDLN Oc1cc(F)c(F)cc1CN1CCSCC1 ZINC001142512495 961468716 /nfs/dbraw/zinc/46/87/16/961468716.db2.gz ARDFHBXPAZBWPK-UHFFFAOYSA-N 0 2 245.294 2.219 20 10 BECDLN COc1ccc([N@H+](C)CC2(CC(=O)[O-])CC2)cc1 ZINC000088256048 965450228 /nfs/dbraw/zinc/45/02/28/965450228.db2.gz VPOHGHHPXCSRMH-UHFFFAOYSA-N 0 2 249.310 2.386 20 10 BECDLN COc1ccc([N@@H+](C)CC2(CC(=O)[O-])CC2)cc1 ZINC000088256048 965450240 /nfs/dbraw/zinc/45/02/40/965450240.db2.gz VPOHGHHPXCSRMH-UHFFFAOYSA-N 0 2 249.310 2.386 20 10 BECDLN Oc1c(F)ccc(F)c1CN1C[C@@H](F)[C@@H](F)C1 ZINC001139684655 991310802 /nfs/dbraw/zinc/31/08/02/991310802.db2.gz KFCWEMMBUKYMIP-AOOOYVTPSA-N 0 2 249.207 2.162 20 10 BECDLN CC(C)C[N@H+](C)c1ccc(OCC(=O)[O-])cc1 ZINC000833485454 587717027 /nfs/dbraw/zinc/71/70/27/587717027.db2.gz TUZUMBDXAURGKP-UHFFFAOYSA-N 0 2 237.299 2.242 20 10 BECDLN CC(C)C[N@@H+](C)c1ccc(OCC(=O)[O-])cc1 ZINC000833485454 587717028 /nfs/dbraw/zinc/71/70/28/587717028.db2.gz TUZUMBDXAURGKP-UHFFFAOYSA-N 0 2 237.299 2.242 20 10 BECDLN C[N@H+](CCC1CC1)c1ccc(OCC(=O)[O-])cc1 ZINC000846279642 588263705 /nfs/dbraw/zinc/26/37/05/588263705.db2.gz ITXZNNCQBLMIOI-UHFFFAOYSA-N 0 2 249.310 2.386 20 10 BECDLN C[N@@H+](CCC1CC1)c1ccc(OCC(=O)[O-])cc1 ZINC000846279642 588263706 /nfs/dbraw/zinc/26/37/06/588263706.db2.gz ITXZNNCQBLMIOI-UHFFFAOYSA-N 0 2 249.310 2.386 20 10 BECDLN C[C@H]1C[C@@H]1C[N@H+](C)c1ccc(OCC(=O)[O-])cc1 ZINC000863466777 589290976 /nfs/dbraw/zinc/29/09/76/589290976.db2.gz BSVJUWXHSIMXIM-WDEREUQCSA-N 0 2 249.310 2.242 20 10 BECDLN C[C@H]1C[C@@H]1C[N@@H+](C)c1ccc(OCC(=O)[O-])cc1 ZINC000863466777 589290977 /nfs/dbraw/zinc/29/09/77/589290977.db2.gz BSVJUWXHSIMXIM-WDEREUQCSA-N 0 2 249.310 2.242 20 10 BECDLN Cc1ccc(CN2C[C@@H](C)[N@H+](C)[C@@H](C)C2)c(O)c1 ZINC000877552178 590354949 /nfs/dbraw/zinc/35/49/49/590354949.db2.gz LRABGWFNUSZZPZ-BETUJISGSA-N 0 2 248.370 2.225 20 10 BECDLN Cc1ccc(CN2C[C@@H](C)[N@@H+](C)[C@@H](C)C2)c(O)c1 ZINC000877552178 590354951 /nfs/dbraw/zinc/35/49/51/590354951.db2.gz LRABGWFNUSZZPZ-BETUJISGSA-N 0 2 248.370 2.225 20 10 BECDLN Oc1c(F)cccc1C[N@@H+]1CC[C@@H](F)C1 ZINC000701672544 712026902 /nfs/dbraw/zinc/02/69/02/712026902.db2.gz FBBKLQJCJCKQLH-SECBINFHSA-N 0 2 213.227 2.075 20 10 BECDLN Oc1c(F)cccc1C[N@H+]1CC[C@@H](F)C1 ZINC000701672544 712026903 /nfs/dbraw/zinc/02/69/03/712026903.db2.gz FBBKLQJCJCKQLH-SECBINFHSA-N 0 2 213.227 2.075 20 10 BECDLN [O-]c1c(F)cccc1C[N@@H+]1CC[C@@H](F)C1 ZINC000701672544 712026905 /nfs/dbraw/zinc/02/69/05/712026905.db2.gz FBBKLQJCJCKQLH-SECBINFHSA-N 0 2 213.227 2.075 20 10 BECDLN Oc1c(F)cccc1CN1CC[C@@H](F)C1 ZINC000701672544 712026907 /nfs/dbraw/zinc/02/69/07/712026907.db2.gz FBBKLQJCJCKQLH-SECBINFHSA-N 0 2 213.227 2.075 20 10 BECDLN Oc1c(F)ccc(F)c1CN1CC(F)(F)C1 ZINC001139685879 991317258 /nfs/dbraw/zinc/31/72/58/991317258.db2.gz ZSWZGSBGSPSYAT-UHFFFAOYSA-N 0 2 235.180 2.121 20 10 BECDLN C[N@H+](CCF)Cc1c(F)ccc(F)c1[O-] ZINC001139690132 991317436 /nfs/dbraw/zinc/31/74/36/991317436.db2.gz QBYLJNTWGOBLJX-UHFFFAOYSA-N 0 2 219.206 2.072 20 10 BECDLN C[N@@H+](CCF)Cc1c(F)ccc(F)c1[O-] ZINC001139690132 991317449 /nfs/dbraw/zinc/31/74/49/991317449.db2.gz QBYLJNTWGOBLJX-UHFFFAOYSA-N 0 2 219.206 2.072 20 10 BECDLN C[C@H](C[NH3+])[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000841060160 587941811 /nfs/dbraw/zinc/94/18/11/587941811.db2.gz RNNALCYEQYJBHA-ZCFIWIBFSA-N 0 2 249.141 2.136 20 10 BECDLN C[C@H]1C[C@H]1C[N@H+](C)c1ccc(OCC(=O)[O-])cc1 ZINC000863466776 589290659 /nfs/dbraw/zinc/29/06/59/589290659.db2.gz BSVJUWXHSIMXIM-QWRGUYRKSA-N 0 2 249.310 2.242 20 10 BECDLN C[C@H]1C[C@H]1C[N@@H+](C)c1ccc(OCC(=O)[O-])cc1 ZINC000863466776 589290661 /nfs/dbraw/zinc/29/06/61/589290661.db2.gz BSVJUWXHSIMXIM-QWRGUYRKSA-N 0 2 249.310 2.242 20 10 BECDLN CC1(C)C[N@H+](Cc2cccc(F)c2O)CCO1 ZINC000160200569 982517140 /nfs/dbraw/zinc/51/71/40/982517140.db2.gz HYNHQAIQZDXODR-UHFFFAOYSA-N 0 2 239.290 2.142 20 10 BECDLN CC1(C)C[N@@H+](Cc2cccc(F)c2O)CCO1 ZINC000160200569 982517146 /nfs/dbraw/zinc/51/71/46/982517146.db2.gz HYNHQAIQZDXODR-UHFFFAOYSA-N 0 2 239.290 2.142 20 10 BECDLN CC1(C)C[N@@H+](Cc2cccc(F)c2[O-])CCO1 ZINC000160200569 982517158 /nfs/dbraw/zinc/51/71/58/982517158.db2.gz HYNHQAIQZDXODR-UHFFFAOYSA-N 0 2 239.290 2.142 20 10 BECDLN [O-]c1c(F)ccc(F)c1C[N@@H+]1CC[C@@H](F)C1 ZINC001139685002 991309664 /nfs/dbraw/zinc/30/96/64/991309664.db2.gz SSJFFQACFAGIQX-SSDOTTSWSA-N 0 2 231.217 2.214 20 10 BECDLN [O-]c1c(F)ccc(F)c1C[N@H+]1CC[C@@H](F)C1 ZINC001139685002 991309669 /nfs/dbraw/zinc/30/96/69/991309669.db2.gz SSJFFQACFAGIQX-SSDOTTSWSA-N 0 2 231.217 2.214 20 10 BECDLN CN(Cc1c(F)ccc(F)c1O)CC(F)F ZINC001139688799 991318261 /nfs/dbraw/zinc/31/82/61/991318261.db2.gz AVVPZIMZQKAWMY-UHFFFAOYSA-N 0 2 237.196 2.367 20 10 BECDLN CC[N@H+](CC[NH3+])Cc1cc(Cl)cc(C)c1O ZINC000863644486 589306882 /nfs/dbraw/zinc/30/68/82/589306882.db2.gz XWSUDUUMGJAHAA-UHFFFAOYSA-N 0 2 242.750 2.135 20 10 BECDLN CC[C@@H]1COCC[N@@H+]1Cc1cccc(F)c1O ZINC000160200833 982516964 /nfs/dbraw/zinc/51/69/64/982516964.db2.gz LXLUTTYAVBHROC-LLVKDONJSA-N 0 2 239.290 2.142 20 10 BECDLN CC[C@@H]1COCC[N@H+]1Cc1cccc(F)c1O ZINC000160200833 982516971 /nfs/dbraw/zinc/51/69/71/982516971.db2.gz LXLUTTYAVBHROC-LLVKDONJSA-N 0 2 239.290 2.142 20 10 BECDLN CC[C@@H]1COCC[N@H+]1Cc1cccc(F)c1[O-] ZINC000160200833 982516981 /nfs/dbraw/zinc/51/69/81/982516981.db2.gz LXLUTTYAVBHROC-LLVKDONJSA-N 0 2 239.290 2.142 20 10 BECDLN [O-]c1c(F)ccc(F)c1C[N@@H+]1CC[C@H](F)C1 ZINC001139685684 991320186 /nfs/dbraw/zinc/32/01/86/991320186.db2.gz SSJFFQACFAGIQX-ZETCQYMHSA-N 0 2 231.217 2.214 20 10 BECDLN [O-]c1c(F)ccc(F)c1C[N@H+]1CC[C@H](F)C1 ZINC001139685684 991320197 /nfs/dbraw/zinc/32/01/97/991320197.db2.gz SSJFFQACFAGIQX-ZETCQYMHSA-N 0 2 231.217 2.214 20 10 BECDLN Cc1nocc1NCc1cc([N+](=O)[O-])ccc1O ZINC001474250856 987667785 /nfs/dbraw/zinc/66/77/85/987667785.db2.gz MIRASCQDJILJDJ-UHFFFAOYSA-N 0 2 249.226 2.209 20 10 BECDLN Cc1ccc([C@@H](C)[NH2+][C@H]2CC[N@H+](C)C2)c(O)c1C ZINC000756536912 585320571 /nfs/dbraw/zinc/32/05/71/585320571.db2.gz XFNCULUGMBEVPW-OLZOCXBDSA-N 0 2 248.370 2.364 20 10 BECDLN C[N@H+](CC1CCC1)c1ccc(OCC(=O)[O-])cc1 ZINC000846279571 588263677 /nfs/dbraw/zinc/26/36/77/588263677.db2.gz GLMKBXJPDHCXDK-UHFFFAOYSA-N 0 2 249.310 2.386 20 10 BECDLN C[N@@H+](CC1CCC1)c1ccc(OCC(=O)[O-])cc1 ZINC000846279571 588263678 /nfs/dbraw/zinc/26/36/78/588263678.db2.gz GLMKBXJPDHCXDK-UHFFFAOYSA-N 0 2 249.310 2.386 20 10 BECDLN C[C@@H]1C[C@@H]1C[N@H+](C)c1ccc(OCC(=O)[O-])cc1 ZINC000863466774 589290731 /nfs/dbraw/zinc/29/07/31/589290731.db2.gz BSVJUWXHSIMXIM-GHMZBOCLSA-N 0 2 249.310 2.242 20 10 BECDLN C[C@@H]1C[C@@H]1C[N@@H+](C)c1ccc(OCC(=O)[O-])cc1 ZINC000863466774 589290732 /nfs/dbraw/zinc/29/07/32/589290732.db2.gz BSVJUWXHSIMXIM-GHMZBOCLSA-N 0 2 249.310 2.242 20 10 BECDLN C[C@H]([NH2+]Cc1cc([N+](=O)[O-])ccc1[O-])C(F)F ZINC000883407118 591651139 /nfs/dbraw/zinc/65/11/39/591651139.db2.gz LRIRHZQJOQTUAO-LURJTMIESA-N 0 2 246.213 2.044 20 10 BECDLN O=C([O-])c1ccc[nH+]c1NCc1ccccc1O ZINC001595262336 978008891 /nfs/dbraw/zinc/00/88/91/978008891.db2.gz ZGJMCLCMICJTGE-UHFFFAOYSA-N 0 2 244.250 2.098 20 10 BECDLN C[NH+](C)CCC[NH2+]Cc1c(O)cccc1Cl ZINC000083551249 491126480 /nfs/dbraw/zinc/12/64/80/491126480.db2.gz OMSSWJIFAJNWTF-UHFFFAOYSA-N 0 2 242.750 2.087 20 10 BECDLN C[C@@H]([NH2+]CC(C)(C)[NH3+])c1cc(F)cc(F)c1O ZINC000817961178 586851294 /nfs/dbraw/zinc/85/12/94/586851294.db2.gz YKBYUIOHFRDFIL-SSDOTTSWSA-N 0 2 244.285 2.058 20 10 BECDLN C[C@@H]([NH3+])[C@H](C)[NH2+][C@@H](C)c1cc(F)cc(F)c1O ZINC000817978079 586861385 /nfs/dbraw/zinc/86/13/85/586861385.db2.gz VOSUFHRKNHQNNO-CSMHCCOUSA-N 0 2 244.285 2.057 20 10 BECDLN C[C@@H](C[NH3+])[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000841063873 587941322 /nfs/dbraw/zinc/94/13/22/587941322.db2.gz RNNALCYEQYJBHA-LURJTMIESA-N 0 2 249.141 2.136 20 10 BECDLN Oc1c(F)cccc1C[N@@H+]1CC[C@H](F)C1 ZINC000701672545 712026822 /nfs/dbraw/zinc/02/68/22/712026822.db2.gz FBBKLQJCJCKQLH-VIFPVBQESA-N 0 2 213.227 2.075 20 10 BECDLN Oc1ccc(F)c(F)c1CN1CC=CC1 ZINC001233331827 978561028 /nfs/dbraw/zinc/56/10/28/978561028.db2.gz MOFTZDPVRQZWPC-UHFFFAOYSA-N 0 2 211.211 2.042 20 10 BECDLN [O-]c1ccc(F)c(F)c1C[NH+]1CC=CC1 ZINC001233331827 978561036 /nfs/dbraw/zinc/56/10/36/978561036.db2.gz MOFTZDPVRQZWPC-UHFFFAOYSA-N 0 2 211.211 2.042 20 10 BECDLN CC[C@H]1COCC[N@@H+]1Cc1cccc(F)c1O ZINC000160200956 982514988 /nfs/dbraw/zinc/51/49/88/982514988.db2.gz LXLUTTYAVBHROC-NSHDSACASA-N 0 2 239.290 2.142 20 10 BECDLN CC[C@H]1COCC[N@H+]1Cc1cccc(F)c1O ZINC000160200956 982514996 /nfs/dbraw/zinc/51/49/96/982514996.db2.gz LXLUTTYAVBHROC-NSHDSACASA-N 0 2 239.290 2.142 20 10 BECDLN CC[C@H]1COCC[N@H+]1Cc1cccc(F)c1[O-] ZINC000160200956 982515022 /nfs/dbraw/zinc/51/50/22/982515022.db2.gz LXLUTTYAVBHROC-NSHDSACASA-N 0 2 239.290 2.142 20 10 BECDLN C[C@@H]([NH2+]Cc1cc([N+](=O)[O-])ccc1[O-])C(F)F ZINC000883407119 591650903 /nfs/dbraw/zinc/65/09/03/591650903.db2.gz LRIRHZQJOQTUAO-ZCFIWIBFSA-N 0 2 246.213 2.044 20 10 BECDLN Oc1c(F)cccc1C[N@H+]1CC[C@H](F)C1 ZINC000701672545 712026823 /nfs/dbraw/zinc/02/68/23/712026823.db2.gz FBBKLQJCJCKQLH-VIFPVBQESA-N 0 2 213.227 2.075 20 10 BECDLN [O-]c1c(F)cccc1C[N@@H+]1CC[C@H](F)C1 ZINC000701672545 712026824 /nfs/dbraw/zinc/02/68/24/712026824.db2.gz FBBKLQJCJCKQLH-VIFPVBQESA-N 0 2 213.227 2.075 20 10 BECDLN Oc1c(F)cccc1CN1CC[C@H](F)C1 ZINC000701672545 712026827 /nfs/dbraw/zinc/02/68/27/712026827.db2.gz FBBKLQJCJCKQLH-VIFPVBQESA-N 0 2 213.227 2.075 20 10 BECDLN CC(C)[N@@H+](C)C[C@H](C)NCc1ccccc1O ZINC000383307727 710980785 /nfs/dbraw/zinc/98/07/85/710980785.db2.gz QEGCMLUDURLVKS-LBPRGKRZSA-N 0 2 236.359 2.211 20 10 BECDLN Oc1c(F)ccc(F)c1CN1CCCCO1 ZINC001139684411 987399185 /nfs/dbraw/zinc/39/91/85/987399185.db2.gz JHKGPEONCURJJU-UHFFFAOYSA-N 0 2 229.226 2.198 20 10 BECDLN C[C@@H]1C[C@H]([NH2+]Cc2ccccc2O)C[N@H+]1C1CC1 ZINC000122327516 384474796 /nfs/dbraw/zinc/47/47/96/384474796.db2.gz UHMNEUMQCQJPNL-YPMHNXCESA-N 0 2 246.354 2.107 20 10 BECDLN