smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C=C([O-])N[P@](=O)(Oc2ccccc2)[N-]1 ZINC000001563912 342703210 /nfs/dbraw/zinc/70/32/10/342703210.db2.gz IISNIWNEDCJYQN-UHFFFAOYSA-N -2 3 240.155 0.810 40 0 BCABHL O=C1C=C([O-])N[P@@](=O)(Oc2ccccc2)[N-]1 ZINC000001563912 342703211 /nfs/dbraw/zinc/70/32/11/342703211.db2.gz IISNIWNEDCJYQN-UHFFFAOYSA-N -2 3 240.155 0.810 40 0 BCABHL Cc1ncc(CNC(C)(C)P(=O)([O-])[O-])cn1 ZINC000218774172 180150500 /nfs/dbraw/zinc/15/05/00/180150500.db2.gz VSCPPFJUPWXXAA-UHFFFAOYSA-N -2 3 245.219 0.788 40 0 BCABHL O=C([O-])c1cnc(N2CCCC2)[n-]c1=O ZINC000026444177 363535346 /nfs/dbraw/zinc/53/53/46/363535346.db2.gz VJYIIEJRZWNHCN-UHFFFAOYSA-N -2 3 209.205 0.068 40 0 BCABHL CC(=O)n1c2ncccc2c([O-])c1C(=O)[O-] ZINC000100457638 384641609 /nfs/dbraw/zinc/64/16/09/384641609.db2.gz CBQXRGKJEPHYBR-SSDOTTSWSA-N -2 3 220.184 0.084 40 0 BCABHL O=C([O-])c1cnc(NCc2cccnc2)[n-]c1=O ZINC000217674400 385890555 /nfs/dbraw/zinc/89/05/55/385890555.db2.gz POSQZOKMNFVJPW-UHFFFAOYSA-N -2 3 246.226 0.475 40 0 BCABHL CN(C)S(=O)(=O)[N-]c1n[n-]c(=S)s1 ZINC000006226495 342775286 /nfs/dbraw/zinc/77/52/86/342775286.db2.gz BDMZYCCCZJTYLU-UHFFFAOYSA-N -2 3 240.335 0.045 40 0 BCABHL O=C([O-])c1nc(Cc2ccccc2)[n-]c(=O)c1O ZINC000013683427 187251146 /nfs/dbraw/zinc/25/11/46/187251146.db2.gz KKFDSUVIQPBLJU-UHFFFAOYSA-N -2 3 246.222 0.765 40 0 BCABHL O=S(=O)([N-]c1nn[n-]n1)c1ccccc1 ZINC000006235060 346646490 /nfs/dbraw/zinc/64/64/90/346646490.db2.gz ATLFZSATIUMMBM-UHFFFAOYSA-N -2 3 225.233 0.001 40 0 BCABHL O=S(=O)([N-]c1nnn[n-]1)c1ccccc1 ZINC000006235060 346646492 /nfs/dbraw/zinc/64/64/92/346646492.db2.gz ATLFZSATIUMMBM-UHFFFAOYSA-N -2 3 225.233 0.001 40 0 BCABHL O=C([O-])c1ccc2c(c1O)C(=O)C(=O)[N-]2 ZINC000001631290 383916522 /nfs/dbraw/zinc/91/65/22/383916522.db2.gz DVGPAXUFUPQCPT-UHFFFAOYSA-N -2 3 207.141 0.225 40 0 BCABHL COC(=O)c1cc(C(=O)C(=O)[O-])ccc1[O-] ZINC000001679037 383921480 /nfs/dbraw/zinc/92/14/80/383921480.db2.gz DHIKVZDOCGADPX-UHFFFAOYSA-N -2 3 224.168 0.446 40 0 BCABHL Cc1nc(N2CC[C@@H](C(=O)[O-])C2)[n-]c(=O)c1C ZINC000096516712 385261408 /nfs/dbraw/zinc/26/14/08/385261408.db2.gz KDSPYWLFPMTJFX-MRVPVSSYSA-N -2 3 237.259 0.298 40 0 BCABHL O=C([O-])C1CCN(c2cc(=O)[n-]cn2)CC1 ZINC000165602198 132238154 /nfs/dbraw/zinc/23/81/54/132238154.db2.gz UXBQIJNWMJIUCA-UHFFFAOYSA-N -2 3 223.232 0.071 40 0 BCABHL CC(C)c1ncc(CCC(=O)[O-])c(=O)[n-]1 ZINC000083289811 187284322 /nfs/dbraw/zinc/28/43/22/187284322.db2.gz OGDPAVOHONONKD-UHFFFAOYSA-N -2 3 210.233 0.911 40 0 BCABHL O=C([O-])c1cnc(-c2ccncc2)[n-]c1=O ZINC000020272794 347388392 /nfs/dbraw/zinc/38/83/92/347388392.db2.gz LEAPNVBQWXTXDA-UHFFFAOYSA-N -2 3 217.184 0.530 40 0 BCABHL Cc1nc2nc(SCC(=O)[O-])[n-]c2c(=O)[nH]1 ZINC000001666491 180113847 /nfs/dbraw/zinc/11/38/47/180113847.db2.gz SEFRUSVFOPEZFP-UHFFFAOYSA-N -2 3 240.244 0.131 40 0 BCABHL O=C([O-])c1cc(NC(=O)c2nc[n-]n2)ccc1O ZINC000005943942 182360091 /nfs/dbraw/zinc/36/00/91/182360091.db2.gz NRKDIVRUEQXFOY-UHFFFAOYSA-N -2 3 248.198 0.461 40 0 BCABHL O=P([O-])([O-])CCCCCP(=O)([O-])[O-] ZINC000002569998 383978684 /nfs/dbraw/zinc/97/86/84/383978684.db2.gz QRKINCQKOGXVEO-UHFFFAOYSA-N -4 3 232.109 0.512 40 0 BCABHL Cc1nc(N2CCC[C@H](C(=O)[O-])C2)cc(=O)[n-]1 ZINC000163057932 384731393 /nfs/dbraw/zinc/73/13/93/384731393.db2.gz NIVMWLHXXWJYCA-QMMMGPOBSA-N -2 3 237.259 0.792 40 0 BCABHL O=C([O-])c1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000058036231 384978291 /nfs/dbraw/zinc/97/82/91/384978291.db2.gz NMYGPBGQDUWXLB-UHFFFAOYSA-N -2 3 217.184 0.530 40 0 BCABHL O=C([O-])[C@H]1CCN(c2nc3c(c(=O)[n-]2)CCC3)C1 ZINC000096516736 385262212 /nfs/dbraw/zinc/26/22/12/385262212.db2.gz AMFGFZCBTQPIQQ-ZETCQYMHSA-N -2 3 249.270 0.170 40 0 BCABHL CS(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1O ZINC000088247788 387136573 /nfs/dbraw/zinc/13/65/73/387136573.db2.gz GFEHSKZNSUMSPF-UHFFFAOYSA-N -2 3 231.229 0.462 40 0 BCABHL CS(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1[O-] ZINC000088247788 387136579 /nfs/dbraw/zinc/13/65/79/387136579.db2.gz GFEHSKZNSUMSPF-UHFFFAOYSA-N -3 3 231.229 0.462 40 0 BCABHL CNc1ncc(CN[C@H](C)P(=O)([O-])[O-])cn1 ZINC000218772508 388391928 /nfs/dbraw/zinc/39/19/28/388391928.db2.gz SNHPHUDLAHGJOV-LURJTMIESA-N -2 3 246.207 0.132 40 0 BCABHL CCN1[C@H](C(=O)[O-])CCC[C@H]1C(=O)[O-] ZINC000075601819 170041934 /nfs/dbraw/zinc/04/19/34/170041934.db2.gz FKJAUVIIESECIA-BQBZGAKWSA-N -2 3 201.222 0.399 40 0 BCABHL CCOCCCNc1ncc(C(=O)[O-])c(=O)[n-]1 ZINC000217673748 170383878 /nfs/dbraw/zinc/38/38/78/170383878.db2.gz MFTOLEHFSPEXPB-UHFFFAOYSA-N -2 3 241.247 0.307 40 0 BCABHL CC(C)(C)C1C(=O)[N-]C(=S)N=C1[O-] ZINC000010150585 342834610 /nfs/dbraw/zinc/83/46/10/342834610.db2.gz WUATZGWVDQFJKE-UHFFFAOYSA-N -2 3 200.263 0.180 40 0 BCABHL O=C([O-])c1cc(=O)c2ccc([O-])cc2[nH]1 ZINC000015116116 342831340 /nfs/dbraw/zinc/83/13/40/342831340.db2.gz OEDCLQAXCYWVSW-UHFFFAOYSA-N -2 3 205.169 0.932 40 0 BCABHL CC(C)(Cl)C(=O)CP(=O)([O-])[O-] ZINC000098044387 384586864 /nfs/dbraw/zinc/58/68/64/384586864.db2.gz LGBWPHUVSSLMAC-UHFFFAOYSA-N -2 3 200.558 0.751 40 0 BCABHL Cc1nc(N2CCC[C@@H](C(=O)[O-])C2)cc(=O)[n-]1 ZINC000163058050 384729354 /nfs/dbraw/zinc/72/93/54/384729354.db2.gz NIVMWLHXXWJYCA-MRVPVSSYSA-N -2 3 237.259 0.792 40 0 BCABHL O=C([O-])CN(CC(=O)[O-])C1CCCCC1 ZINC000022113174 384734488 /nfs/dbraw/zinc/73/44/88/384734488.db2.gz PNCLCMCDRWQJSM-UHFFFAOYSA-N -2 3 215.249 0.790 40 0 BCABHL CCc1cc(=O)[n-]c(N2CC[C@@H](C(=O)[O-])C2)n1 ZINC000096516708 385261602 /nfs/dbraw/zinc/26/16/02/385261602.db2.gz CXOJUNZYLUDSFC-SSDOTTSWSA-N -2 3 237.259 0.243 40 0 BCABHL O=C([O-])c1cnc(N2CCCCC2)[n-]c1=O ZINC000026444182 385544967 /nfs/dbraw/zinc/54/49/67/385544967.db2.gz BVJGPKRDUSTGPJ-UHFFFAOYSA-N -2 3 223.232 0.458 40 0 BCABHL O=C([O-])Cc1cnc(-c2ccncc2)[n-]c1=O ZINC000222643749 386059794 /nfs/dbraw/zinc/05/97/94/386059794.db2.gz ZQOYBVSHJMVHEZ-UHFFFAOYSA-N -2 3 231.211 0.459 40 0 BCABHL O=C([O-])C[C@@H]1Sc2nc([O-])cn2C1=O ZINC000003098823 388363310 /nfs/dbraw/zinc/36/33/10/388363310.db2.gz TWEYXEBLUKVSJU-VKHMYHEASA-N -2 3 214.202 0.178 40 0 BCABHL COc1ccc(NC(=O)CC(=O)[O-])c([O-])c1 ZINC000016215394 175141684 /nfs/dbraw/zinc/14/16/84/175141684.db2.gz IWYWLLULIOFZAA-UHFFFAOYSA-N -2 3 225.200 0.814 40 0 BCABHL O=C([O-])c1ccc([O-])c(N2C(=O)CCC2=O)c1 ZINC000225153764 386173566 /nfs/dbraw/zinc/17/35/66/386173566.db2.gz ORBKMHCODYBWEG-UHFFFAOYSA-N -2 3 235.195 0.744 40 0 BCABHL O=C([O-])C[C@H]1Sc2nc([O-])cn2C1=O ZINC000003098822 388363986 /nfs/dbraw/zinc/36/39/86/388363986.db2.gz TWEYXEBLUKVSJU-GSVOUGTGSA-N -2 3 214.202 0.178 40 0 BCABHL O=c1cc([O-])nc(Cc2ccccc2)[n-]1 ZINC000103599929 388582374 /nfs/dbraw/zinc/58/23/74/388582374.db2.gz YBIOTXBRYRGIQJ-UHFFFAOYSA-N -2 3 202.213 0.674 40 0 BCABHL CN(C(=O)[O-])S(=O)(=O)c1ccc([O-])cc1 ZINC000521825122 388656870 /nfs/dbraw/zinc/65/68/70/388656870.db2.gz JUPGWPBKUIVCIH-UHFFFAOYSA-N -2 3 231.229 0.691 40 0 BCABHL CC(C)(NCc1cnc(N)nc1)P(=O)([O-])[O-] ZINC000218773137 187227144 /nfs/dbraw/zinc/22/71/44/187227144.db2.gz DOSBDYKTAWQFJY-UHFFFAOYSA-N -2 3 246.207 0.062 40 0 BCABHL CC(=O)[N-]c1nc(NC(C)=O)[n-]c(=S)n1 ZINC000006318066 188278191 /nfs/dbraw/zinc/27/81/91/188278191.db2.gz NNJWKZRJELRPIU-UHFFFAOYSA-N -2 3 227.249 0.077 40 0 BCABHL N[C@@H](C(=O)[O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1 ZINC000002507638 353475683 /nfs/dbraw/zinc/47/56/83/353475683.db2.gz IJVMOGKBEVRBPP-SSDOTTSWSA-N -3 3 239.183 0.167 40 0 in-vitro BCABHL O=C([O-])c1cnc(=O)[n-]c1C(F)(F)F ZINC000044831837 358997877 /nfs/dbraw/zinc/99/78/77/358997877.db2.gz CCCPTIXLRAGZFG-UHFFFAOYSA-N -2 3 208.095 0.899 40 0 BCABHL Nc1nc([O-])c(-c2ccccc2)c(=O)[n-]1 ZINC000002044412 181338418 /nfs/dbraw/zinc/33/84/18/181338418.db2.gz HXJMYDQRVROSHX-UHFFFAOYSA-N -2 3 203.201 0.582 40 0 BCABHL Cc1nnc([N-]c2nc([O-])cs2)s1 ZINC000035316483 383850480 /nfs/dbraw/zinc/85/04/80/383850480.db2.gz IGDKXVLFRWIDKL-UHFFFAOYSA-N -2 3 214.275 0.888 40 0 BCABHL O=c1cc([O-])nc(N2CCc3ccccc32)[n-]1 ZINC000100028601 384610457 /nfs/dbraw/zinc/61/04/57/384610457.db2.gz YPVWQGRTODOJFR-UHFFFAOYSA-N -2 3 229.239 0.452 40 0 BCABHL CC(C)N1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)[O-] ZINC000252485757 388653319 /nfs/dbraw/zinc/65/33/19/388653319.db2.gz HDADRMHPGHXGGW-OCAPTIKFSA-N -2 3 215.249 0.787 40 0 BCABHL N[C@H](C(=O)[O-])c1ccc(C(=O)[O-])c(O)c1 ZINC000002559031 342724074 /nfs/dbraw/zinc/72/40/74/342724074.db2.gz GXZSAQLJWLCLOX-ZETCQYMHSA-N -2 3 211.173 0.175 40 0 in-vitro BCABHL Cc1nc2c(c(=O)[n-]1)C[C@@H](C(=O)[O-])CC2 ZINC000074177526 180068880 /nfs/dbraw/zinc/06/88/80/180068880.db2.gz PLAYVYGIJNLGPQ-LURJTMIESA-N -2 3 208.217 0.268 40 0 BCABHL O=C([O-])Cc1ccc2c(c1)C(=O)C(=O)[N-]2 ZINC000001596926 383909773 /nfs/dbraw/zinc/90/97/73/383909773.db2.gz BQEPWJZGPAMPLA-UHFFFAOYSA-N -2 3 205.169 0.449 40 0 BCABHL O=C([O-])c1cnc(NCc2ccco2)[n-]c1=O ZINC000149037759 384916218 /nfs/dbraw/zinc/91/62/18/384916218.db2.gz PAXAVBKMWJAGQT-UHFFFAOYSA-N -2 3 235.199 0.673 40 0 BCABHL CSc1nc2[n-]c(=O)c(C)nc2c(=O)[n-]1 ZINC000018210031 342934854 /nfs/dbraw/zinc/93/48/54/342934854.db2.gz BIVZDTOEJMRHRG-UHFFFAOYSA-N -2 3 224.245 0.037 40 0 in-vitro BCABHL O=c1[n-]c(=S)[nH]c2c(=O)[n-]c(=S)[nH]c12 ZINC000017105903 187251775 /nfs/dbraw/zinc/25/17/75/187251775.db2.gz HNTHPSUIOUUVCO-UHFFFAOYSA-N -2 3 228.258 0.782 40 0 BCABHL N[C@H](C(=O)[O-])c1ccc(O)c(C(=O)[O-])c1 ZINC000002567735 350846085 /nfs/dbraw/zinc/84/60/85/350846085.db2.gz CHZBCZTXSTWCIG-ZETCQYMHSA-N -2 3 211.173 0.175 40 0 in-vitro BCABHL Cc1nc(C(C)C)[n-]c(=O)c1CC(=O)[O-] ZINC000022124136 385597790 /nfs/dbraw/zinc/59/77/90/385597790.db2.gz DXMYTDSUUHSGNE-UHFFFAOYSA-N -2 3 210.233 0.829 40 0 BCABHL O=C([O-])[C@H]1CCCN(c2cc(=O)[n-]cn2)C1 ZINC000163057195 388256088 /nfs/dbraw/zinc/25/60/88/388256088.db2.gz PVHYMLCSLUIQCN-ZETCQYMHSA-N -2 3 223.232 0.071 40 0 BCABHL Cc1nc2c(c(=O)[n-]1)C[C@H](C(=O)[O-])CC2 ZINC000074177525 180068052 /nfs/dbraw/zinc/06/80/52/180068052.db2.gz PLAYVYGIJNLGPQ-ZCFIWIBFSA-N -2 3 208.217 0.268 40 0 BCABHL COC(=O)[N-]c1nc(=O)c2[nH]ccc2[n-]1 ZINC000265540523 135145057 /nfs/dbraw/zinc/14/50/57/135145057.db2.gz AZLCYKXTUNHMLH-UHFFFAOYSA-N -2 3 208.177 0.842 40 0 BCABHL CCCc1nc(C)c(CC(=O)[O-])c(=O)[n-]1 ZINC000041046352 344415080 /nfs/dbraw/zinc/41/50/80/344415080.db2.gz JLEHWQUVVQCQMW-UHFFFAOYSA-N -2 3 210.233 0.658 40 0 BCABHL N[C@@](CCC(=O)[O-])(C(=O)[O-])c1ccccc1 ZINC000002025544 346492305 /nfs/dbraw/zinc/49/23/05/346492305.db2.gz TVAXADNCKRAXSS-LLVKDONJSA-N -2 3 223.228 0.790 40 0 BCABHL N[C@H](C(=O)[O-])c1ccc(C(=O)[O-])c(C(=O)[O-])c1 ZINC000002507637 353475756 /nfs/dbraw/zinc/47/57/56/353475756.db2.gz IJVMOGKBEVRBPP-ZETCQYMHSA-N -3 3 239.183 0.167 40 0 in-vitro BCABHL O=C([O-])CCCCn1cnc2c1nc[n-]c2=O ZINC000004876752 182438697 /nfs/dbraw/zinc/43/86/97/182438697.db2.gz ABJZKHIWSCOPDF-UHFFFAOYSA-N -2 3 236.231 0.375 40 0 BCABHL O=c1cc([O-])nc(N2CCCc3ccccc32)[n-]1 ZINC000100028594 384610744 /nfs/dbraw/zinc/61/07/44/384610744.db2.gz MTNOGQHPKOYRQY-UHFFFAOYSA-N -2 3 243.266 0.842 40 0 BCABHL O=C([O-])CNCc1ccccc1OCC(=O)[O-] ZINC000062716865 385032246 /nfs/dbraw/zinc/03/22/46/385032246.db2.gz XJDJTFSUELKBMR-UHFFFAOYSA-N -2 3 239.227 0.324 40 0 BCABHL O=C([O-])c1cnc(NC[C@H]2CCCO2)[n-]c1=O ZINC000205748701 385654243 /nfs/dbraw/zinc/65/42/43/385654243.db2.gz JMUDWCOICSMOQO-ZCFIWIBFSA-N -2 3 239.231 0.059 40 0 BCABHL CC(C)N1[C@H](C(=O)[O-])CCC[C@H]1C(=O)[O-] ZINC000252485758 388653301 /nfs/dbraw/zinc/65/33/01/388653301.db2.gz HDADRMHPGHXGGW-YUMQZZPRSA-N -2 3 215.249 0.787 40 0 BCABHL CC(C)N1[C@@H](C(=O)[O-])CCC[C@@H]1C(=O)[O-] ZINC000252485756 388653348 /nfs/dbraw/zinc/65/33/48/388653348.db2.gz HDADRMHPGHXGGW-HTQZYQBOSA-N -2 3 215.249 0.787 40 0 BCABHL O=C([O-])c1ccc([C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000001667942 342707729 /nfs/dbraw/zinc/70/77/29/342707729.db2.gz VJHSMOJTUYWJOQ-ZETCQYMHSA-N -2 3 220.184 0.265 40 0 BCABHL N[C@@H](C(=O)[O-])c1ccc(C(=O)[O-])c(O)c1 ZINC000002567736 342724752 /nfs/dbraw/zinc/72/47/52/342724752.db2.gz GXZSAQLJWLCLOX-SSDOTTSWSA-N -2 3 211.173 0.175 40 0 in-vitro BCABHL Cc1c(=O)[n-]c(C=CC(=O)[O-])nc1C(=O)[O-] ZINC000008682289 342801862 /nfs/dbraw/zinc/80/18/62/342801862.db2.gz XGLPTLSYCNNIFB-IHWYPQMZSA-N -3 3 224.172 0.287 40 0 in-vitro BCABHL CCCCc1ncc(CC(=O)[O-])c(=O)[n-]1 ZINC000217384590 169028102 /nfs/dbraw/zinc/02/81/02/169028102.db2.gz IRRMZZZZMOVNOO-UHFFFAOYSA-N -2 3 210.233 0.740 40 0 BCABHL O=C1C=C([O-])CC(C2CC(=O)C=C([O-])C2)C1 ZINC000100068840 384613855 /nfs/dbraw/zinc/61/38/55/384613855.db2.gz ATMNBHXAIFKFIE-UHFFFAOYSA-N -2 3 222.240 0.863 40 0 BCABHL O=C([O-])c1c(=O)[n-]c(=O)[nH]c1C(F)(F)F ZINC000072207007 385058180 /nfs/dbraw/zinc/05/81/80/385058180.db2.gz ARCCGMVPKWCDAG-UHFFFAOYSA-N -2 3 224.094 0.605 40 0 BCABHL Cc1nc(N2CC[C@H](C(=O)[O-])C2)[n-]c(=O)c1C ZINC000096516710 385261386 /nfs/dbraw/zinc/26/13/86/385261386.db2.gz KDSPYWLFPMTJFX-QMMMGPOBSA-N -2 3 237.259 0.298 40 0 BCABHL O=C([O-])c1ccc(CN2CC(C(=O)[O-])C2)cc1 ZINC000409423078 343814738 /nfs/dbraw/zinc/81/47/38/343814738.db2.gz LJCFEABLFSVLLT-UHFFFAOYSA-N -2 3 235.239 0.901 40 0 BCABHL NC(Cc1ccccc1)(C(=O)[O-])C(=O)[O-] ZINC000001570963 181322677 /nfs/dbraw/zinc/32/26/77/181322677.db2.gz FQTGJARHBYNRQP-UHFFFAOYSA-N -2 3 209.201 0.096 40 0 in-vitro BCABHL O=C([O-])c1n[n-]c(NC(=O)c2ccccc2)n1 ZINC000005772845 182397219 /nfs/dbraw/zinc/39/72/19/182397219.db2.gz QMKUGMUDTGMSFC-UHFFFAOYSA-N -2 3 232.199 0.755 40 0 BCABHL C[C@@H]1CNc2nc(C(=O)[O-])[n-]c(=O)c2C1 ZINC000096509734 385247087 /nfs/dbraw/zinc/24/70/87/385247087.db2.gz JJKPWNNUQKFVKJ-BYPYZUCNSA-N -2 3 209.205 0.072 40 0 BCABHL O=C([O-])[C@@H]1CCN(c2nc3c(c(=O)[n-]2)CCC3)C1 ZINC000096516738 385262692 /nfs/dbraw/zinc/26/26/92/385262692.db2.gz AMFGFZCBTQPIQQ-SSDOTTSWSA-N -2 3 249.270 0.170 40 0 BCABHL C[C@@]([NH3+])(CCSCP(=O)([O-])[O-])C(=O)[O-] ZINC000026178687 350271656 /nfs/dbraw/zinc/27/16/56/350271656.db2.gz HDLVZHWLARUOLI-ZCFIWIBFSA-N -2 3 243.221 0.047 40 0 BCABHL O=C(Nc1ccccc1)c1c(=O)[n-]c(=O)[nH]c1[O-] ZINC000001586033 182376614 /nfs/dbraw/zinc/37/66/14/182376614.db2.gz VKWYRWQIBQMDFJ-UHFFFAOYSA-N -2 3 247.210 0.021 40 0 BCABHL Cc1ccc(S(=O)(=O)[N-]c2nn[n-]n2)cc1 ZINC000000053862 383821175 /nfs/dbraw/zinc/82/11/75/383821175.db2.gz LIEXKUJOVVYFOJ-UHFFFAOYSA-N -2 3 239.260 0.309 40 0 BCABHL Cc1ccc(S(=O)(=O)[N-]c2nnn[n-]2)cc1 ZINC000000053862 383821179 /nfs/dbraw/zinc/82/11/79/383821179.db2.gz LIEXKUJOVVYFOJ-UHFFFAOYSA-N -2 3 239.260 0.309 40 0 BCABHL O=C([O-])c1cc2c(cc1O)[N-]C(=O)C2=O ZINC000001631291 383915469 /nfs/dbraw/zinc/91/54/69/383915469.db2.gz MMMGBCQFPQVRPJ-UHFFFAOYSA-N -2 3 207.141 0.225 40 0 BCABHL CCc1cc(=O)[n-]c(N2CC[C@H](C(=O)[O-])C2)n1 ZINC000096516704 385262100 /nfs/dbraw/zinc/26/21/00/385262100.db2.gz CXOJUNZYLUDSFC-ZETCQYMHSA-N -2 3 237.259 0.243 40 0 BCABHL O=C([O-])c1cnc(NC[C@@H]2CCCO2)[n-]c1=O ZINC000205748686 385653547 /nfs/dbraw/zinc/65/35/47/385653547.db2.gz JMUDWCOICSMOQO-LURJTMIESA-N -2 3 239.231 0.059 40 0 BCABHL C[C@]([NH3+])(CCSCP(=O)([O-])[O-])C(=O)[O-] ZINC000026178692 386082563 /nfs/dbraw/zinc/08/25/63/386082563.db2.gz HDLVZHWLARUOLI-LURJTMIESA-N -2 3 243.221 0.047 40 0 BCABHL CCC(C)(C)N(CC(=O)[O-])CC(=O)[O-] ZINC000001587902 168288471 /nfs/dbraw/zinc/28/84/71/168288471.db2.gz MBUQOXGTYOCDKZ-UHFFFAOYSA-N -2 3 203.238 0.646 40 0 BCABHL O=C([O-])C(CP(=O)([O-])[O-])=C(Cl)Cl ZINC000001625170 342706395 /nfs/dbraw/zinc/70/63/95/342706395.db2.gz IBGSKYLUHGAGLB-UHFFFAOYSA-N -3 3 234.959 0.938 40 0 in-vivo BCABHL N[C@H](C(=O)[O-])[C@H](OCc1ccccc1)C(=O)[O-] ZINC000002506775 342730374 /nfs/dbraw/zinc/73/03/74/342730374.db2.gz BYOBCYXURWDEDS-IUCAKERBSA-N -2 3 239.227 0.068 40 0 in-vitro BCABHL CCOC(=O)[C@@H](N)/C=C(/C)CP(=O)([O-])[O-] ZINC000031361216 343218475 /nfs/dbraw/zinc/21/84/75/343218475.db2.gz OKDOWCKDTWNRCB-NGAMADIESA-N -2 3 237.192 0.001 40 0 BCABHL Nc1nc(N2CCCC2)[n-]c(=O)c1[S-] ZINC000040175482 343398081 /nfs/dbraw/zinc/39/80/81/343398081.db2.gz WVAKCWHUSKCBJO-UHFFFAOYSA-N -2 3 212.278 0.241 40 0 BCABHL N[C@](CCC(=O)[O-])(C(=O)[O-])c1ccccc1 ZINC000002025542 346492098 /nfs/dbraw/zinc/49/20/98/346492098.db2.gz TVAXADNCKRAXSS-NSHDSACASA-N -2 3 223.228 0.790 40 0 BCABHL CNc1ncc(CN[C@@H](C)P(=O)([O-])[O-])cn1 ZINC000218772420 187390089 /nfs/dbraw/zinc/39/00/89/187390089.db2.gz SNHPHUDLAHGJOV-ZCFIWIBFSA-N -2 3 246.207 0.132 40 0 BCABHL CCOC(=O)[C@H](N)/C=C(/C)CP(=O)([O-])[O-] ZINC000031361218 368321044 /nfs/dbraw/zinc/32/10/44/368321044.db2.gz OKDOWCKDTWNRCB-FXXDRWHHSA-N -2 3 237.192 0.001 40 0 BCABHL Cc1nc(N2CCC(C(=O)[O-])CC2)cc(=O)[n-]1 ZINC000163055656 384727767 /nfs/dbraw/zinc/72/77/67/384727767.db2.gz PWJNFRPKCIPLHZ-UHFFFAOYSA-N -2 3 237.259 0.792 40 0 BCABHL O=C([O-])c1cc(=O)[n-]c(-c2ccncc2)n1 ZINC000058036240 384978648 /nfs/dbraw/zinc/97/86/48/384978648.db2.gz TYQKARYTPXYTEL-UHFFFAOYSA-N -2 3 217.184 0.530 40 0 BCABHL Cc1ccc(C(=O)[O-])c2c1[N-]C(=O)C2=O ZINC000028538707 386189567 /nfs/dbraw/zinc/18/95/67/386189567.db2.gz JQSBQAMREVGHEB-UHFFFAOYSA-N -2 3 205.169 0.828 40 0 BCABHL CCS(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1O ZINC000213189470 388563379 /nfs/dbraw/zinc/56/33/79/388563379.db2.gz HHJOTKJKQWLCQD-UHFFFAOYSA-N -2 3 245.256 0.852 40 0 BCABHL CC1CCN(c2ncc(C(=O)[O-])c(=O)[n-]2)CC1 ZINC000026444188 132292594 /nfs/dbraw/zinc/29/25/94/132292594.db2.gz GSQWCNJKKYIOMM-UHFFFAOYSA-N -2 3 237.259 0.704 40 0 BCABHL N[C@@H](C(=O)[O-])c1ccc(C(=O)[O-])s1 ZINC000199788813 135015547 /nfs/dbraw/zinc/01/55/47/135015547.db2.gz OFAZKOSPTKUBMC-RXMQYKEDSA-N -2 3 201.203 0.531 40 0 BCABHL CCN1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)[O-] ZINC000075601817 170041329 /nfs/dbraw/zinc/04/13/29/170041329.db2.gz FKJAUVIIESECIA-KNVOCYPGSA-N -2 3 201.222 0.399 40 0 BCABHL CCN1[C@@H](C(=O)[O-])CCC[C@@H]1C(=O)[O-] ZINC000075601818 170041347 /nfs/dbraw/zinc/04/13/47/170041347.db2.gz FKJAUVIIESECIA-RNFRBKRXSA-N -2 3 201.222 0.399 40 0 BCABHL CC(=O)n1c2ncccc2c([O-])c1C(=O)[O-] ZINC000004963664 342755322 /nfs/dbraw/zinc/75/53/22/342755322.db2.gz CBQXRGKJEPHYBR-ZETCQYMHSA-N -2 3 220.184 0.084 40 0 BCABHL CS(=O)(=O)c1nc2nc[n-]c([S-])c-2n1 ZINC000001622162 383915504 /nfs/dbraw/zinc/91/55/04/383915504.db2.gz OUUASXWNSXREKI-UHFFFAOYSA-N -2 3 230.274 0.045 40 0 BCABHL O=C([O-])c1cnc(N2CCCCCC2)[n-]c1=O ZINC000050103007 384589226 /nfs/dbraw/zinc/58/92/26/384589226.db2.gz CMXJWHGLHUOIQM-UHFFFAOYSA-N -2 3 237.259 0.849 40 0 BCABHL N[C@H](C(=O)[O-])c1ccc(C(=O)[O-])s1 ZINC000199788795 135016258 /nfs/dbraw/zinc/01/62/58/135016258.db2.gz OFAZKOSPTKUBMC-YFKPBYRVSA-N -2 3 201.203 0.531 40 0 BCABHL N[C@@H](C(=O)[O-])c1ccc(O)c(C(=O)[O-])c1 ZINC000002568217 342724725 /nfs/dbraw/zinc/72/47/25/342724725.db2.gz CHZBCZTXSTWCIG-SSDOTTSWSA-N -2 3 211.173 0.175 40 0 in-vitro BCABHL O=C([O-])c1ccc([C@H]2NC(=O)[N-]C2=O)cc1 ZINC000004945758 342755038 /nfs/dbraw/zinc/75/50/38/342755038.db2.gz VJHSMOJTUYWJOQ-SSDOTTSWSA-N -2 3 220.184 0.265 40 0 BCABHL O=c1[n-][nH]c(=O)c2cnc([N-]c3ccco3)nc12 ZINC000008617048 342801226 /nfs/dbraw/zinc/80/12/26/342801226.db2.gz VLNILOCSKLUSPH-UHFFFAOYSA-N -2 3 245.198 0.343 40 0 BCABHL Cc1nc(C2CC2)[n-]c(=O)c1CC(=O)[O-] ZINC000041046350 343413667 /nfs/dbraw/zinc/41/36/67/343413667.db2.gz VHZPXSDJGVEFEG-UHFFFAOYSA-N -2 3 208.217 0.583 40 0 BCABHL O=C([O-])C1=C(C(=O)[O-])CN(Cc2ccccc2)C1 ZINC000072221356 385106211 /nfs/dbraw/zinc/10/62/11/385106211.db2.gz HHYUZTKOVJHYCQ-UHFFFAOYSA-N -2 3 247.250 0.968 40 0 BCABHL O=C([O-])c1cnc(NC2CCCC2)[n-]c1=O ZINC000217674892 385891061 /nfs/dbraw/zinc/89/10/61/385891061.db2.gz WFOSUNJYKCRVBO-UHFFFAOYSA-N -2 3 223.232 0.823 40 0 BCABHL CSc1nc([O-])c(CCC(=O)[O-])c(=O)[n-]1 ZINC000225007357 386163474 /nfs/dbraw/zinc/16/34/74/386163474.db2.gz MMDYLGQRWCRMHI-UHFFFAOYSA-N -3 3 230.245 0.215 40 0 BCABHL O=C([O-])Cc1c([O-])nc(-c2ccccc2)[n-]c1=O ZINC000225007569 386163523 /nfs/dbraw/zinc/16/35/23/386163523.db2.gz ABYVGFZMRQVEQW-UHFFFAOYSA-N -3 3 246.222 0.770 40 0 BCABHL Nc1nc(N2CCCCC2)[n-]c(=O)c1[S-] ZINC000049474117 132355924 /nfs/dbraw/zinc/35/59/24/132355924.db2.gz DKXJPADFBIQRDU-UHFFFAOYSA-N -2 3 226.305 0.631 40 0 BCABHL O=C([O-])[C@@H]1CCCN(c2cc(=O)[n-]cn2)C1 ZINC000163057306 132454979 /nfs/dbraw/zinc/45/49/79/132454979.db2.gz PVHYMLCSLUIQCN-SSDOTTSWSA-N -2 3 223.232 0.071 40 0 BCABHL CCCc1ncc(CCC(=O)[O-])c(=O)[n-]1 ZINC000220444512 398110886 /nfs/dbraw/zinc/11/08/86/398110886.db2.gz OLCGUKJUMNWIJO-UHFFFAOYSA-N -2 3 210.233 0.740 40 0 BCABHL CN(C)C(=O)c1cc([O-])cc(C(=O)[O-])c1 ZINC000026893947 172388203 /nfs/dbraw/zinc/38/82/03/172388203.db2.gz QGSJUCQJQBPPGV-UHFFFAOYSA-N -2 3 209.201 0.792 40 0 BCABHL C[C@H]1CNc2nc(C(=O)[O-])[n-]c(=O)c2C1 ZINC000096509733 177286936 /nfs/dbraw/zinc/28/69/36/177286936.db2.gz JJKPWNNUQKFVKJ-SCSAIBSYSA-N -2 3 209.205 0.072 40 0 BCABHL