smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)C1(Nc2cc([S-])cc(S)c2)CC1 ZINC001162549611 965044395 /nfs/dbraw/zinc/04/43/95/965044395.db2.gz PWBPKEFIUAATAZ-UHFFFAOYSA-N -1 2 240.353 1.694 20 0 BDADLM O=C([O-])c1c(F)ccc(Nc2nnco2)c1F ZINC001215266069 970693229 /nfs/dbraw/zinc/69/32/29/970693229.db2.gz IZUUGZMCIWPERK-UHFFFAOYSA-N -1 2 241.153 1.790 20 0 BDADLM O=[P@@]([O-])(O)c1ccc(-c2ccoc2)cc1 ZINC001239691492 980850004 /nfs/dbraw/zinc/85/00/04/980850004.db2.gz FOWGIHOUNSGSEP-UHFFFAOYSA-N -1 2 224.152 1.750 20 0 BDADLM O=[P@]([O-])(O)c1ccc(-c2ccoc2)cc1 ZINC001239691492 980850005 /nfs/dbraw/zinc/85/00/05/980850005.db2.gz FOWGIHOUNSGSEP-UHFFFAOYSA-N -1 2 224.152 1.750 20 0 BDADLM C/C(=C/CNc1ccc(C(=O)[O-])c[nH+]1)C(=O)[O-] ZINC001588986064 984890733 /nfs/dbraw/zinc/89/07/33/984890733.db2.gz GMVHMYHBNJJNOE-DAXSKMNVSA-N -1 2 236.227 1.223 20 0 BDADLM CC(C)[C@@H](NC(=O)C(F)C(F)(F)F)C(=O)[O-] ZINC001591833050 986720093 /nfs/dbraw/zinc/72/00/93/986720093.db2.gz AKQOYZRXWZXDRD-UHNVWZDZSA-N -1 2 245.172 1.112 20 0 BDADLM CC(C)[C@@H](NC(=O)[C@H](F)C(F)(F)F)C(=O)[O-] ZINC001591833050 986720099 /nfs/dbraw/zinc/72/00/99/986720099.db2.gz AKQOYZRXWZXDRD-UHNVWZDZSA-N -1 2 245.172 1.112 20 0 BDADLM CCC1=NN(c2ccc(C(=O)[O-])nc2)C(=O)[C@@H]1C ZINC000634610377 343006506 /nfs/dbraw/zinc/00/65/06/343006506.db2.gz WFQIYKHNSJJUHQ-SSDOTTSWSA-N -1 2 247.254 1.529 20 0 BDADLM CCCC[C@@H](C)[N@@H+](C)Cc1n[nH]c(=O)[nH]1 ZINC000352410926 356341783 /nfs/dbraw/zinc/34/17/83/356341783.db2.gz UPGFAZZGCXLJTD-MRVPVSSYSA-N -1 2 212.297 1.521 20 0 BDADLM C[C@H](CC(=O)[O-])N=c1nc(-c2ccccc2)o[nH]1 ZINC000416426949 386302884 /nfs/dbraw/zinc/30/28/84/386302884.db2.gz NZSQIULQUHIZQQ-MRVPVSSYSA-N -1 2 247.254 1.434 20 0 BDADLM CC[C@@H](Nc1cccc(C(=O)[O-])[nH+]1)C(=O)[O-] ZINC000515003329 387321736 /nfs/dbraw/zinc/32/17/36/387321736.db2.gz KDAFQOKJPCSZAC-ZCFIWIBFSA-N -1 2 224.216 1.055 20 0 BDADLM CN(Cc1[nH]cc[nH+]1)C(=O)c1c(O)cccc1O ZINC000220239536 388602610 /nfs/dbraw/zinc/60/26/10/388602610.db2.gz PSPDZABSEUTFLG-UHFFFAOYSA-N -1 2 247.254 1.093 20 0 BDADLM Cc1n[nH]c(NC(=O)c2cc(F)ccc2O)n1 ZINC000080029948 388551622 /nfs/dbraw/zinc/55/16/22/388551622.db2.gz SGXXZOHBQFZYOB-UHFFFAOYSA-N -1 2 236.206 1.210 20 0 BDADLM Oc1cccnc1CN1CC[NH+](C2CC2)CC1 ZINC000564293367 325232465 /nfs/dbraw/zinc/23/24/65/325232465.db2.gz IIPFGMFLUJLTMY-UHFFFAOYSA-N -1 2 233.315 1.067 20 0 BDADLM CC[N@H+](CC(=O)Nc1cc[nH+]cc1O)C1CC1 ZINC000153829789 326114750 /nfs/dbraw/zinc/11/47/50/326114750.db2.gz ASACNUJNPJOHSY-UHFFFAOYSA-N -1 2 235.287 1.210 20 0 BDADLM CC[C@@H](CNC(=O)c1cccc2[nH]nnc21)OC ZINC000568827925 326378258 /nfs/dbraw/zinc/37/82/58/326378258.db2.gz SQQSEIYXTLQRKA-QMMMGPOBSA-N -1 2 248.286 1.113 20 0 BDADLM O=C([O-])C1(C(=O)NOCc2ccccc2)CC1 ZINC000738524379 585046937 /nfs/dbraw/zinc/04/69/37/585046937.db2.gz XDRANRABUHVIDN-UHFFFAOYSA-N -1 2 235.239 1.099 20 0 BDADLM CC1NN=C(C(=O)[N-]OC2CCCC2)C1=O ZINC000775600227 585681494 /nfs/dbraw/zinc/68/14/94/585681494.db2.gz IYXRKYACNMVZBA-UHFFFAOYSA-N -1 2 225.248 1.028 20 0 BDADLM CC[C@H](C)CONC(=O)c1[nH]nc(C)c1[O-] ZINC000816978810 586777355 /nfs/dbraw/zinc/77/73/55/586777355.db2.gz BSKZGWAZWJORMF-LURJTMIESA-N -1 2 227.264 1.131 20 0 BDADLM CC[C@H](C)CO[N-]C(=O)C1=NNC(C)C1=O ZINC000816978810 586777356 /nfs/dbraw/zinc/77/73/56/586777356.db2.gz BSKZGWAZWJORMF-LURJTMIESA-N -1 2 227.264 1.131 20 0 BDADLM C[C@H](C(=O)N=c1cc(C(=O)O)[n-][nH]1)C(C)(C)C ZINC000399085320 711420253 /nfs/dbraw/zinc/42/02/53/711420253.db2.gz ZDSMVGVABBZEKC-ZCFIWIBFSA-N -1 2 239.275 1.151 20 0 BDADLM CN(CCCC(=O)[O-])C(=O)C(F)C(F)(F)F ZINC001604155352 979590412 /nfs/dbraw/zinc/59/04/12/979590412.db2.gz DBCMWIVMRJFHDS-ZCFIWIBFSA-N -1 2 245.172 1.210 20 0 BDADLM CN(CCCC(=O)[O-])C(=O)[C@@H](F)C(F)(F)F ZINC001604155352 979590423 /nfs/dbraw/zinc/59/04/23/979590423.db2.gz DBCMWIVMRJFHDS-ZCFIWIBFSA-N -1 2 245.172 1.210 20 0 BDADLM CCCCNc1ccc2nc(C(=O)OC)[nH]c2n1 ZINC001162205391 967738487 /nfs/dbraw/zinc/73/84/87/967738487.db2.gz JIJSDOOKJLWZDG-UHFFFAOYSA-N -1 2 248.286 1.957 20 0 BDADLM NC(=O)CCNc1cc([S-])cc(S)c1 ZINC001168963369 969315097 /nfs/dbraw/zinc/31/50/97/969315097.db2.gz WWSKKTVXFAJBBJ-UHFFFAOYSA-N -1 2 228.342 1.551 20 0 BDADLM CC(C)(C)[N@@H+]1CC[C@@H]1CNC(=O)C(F)(F)F ZINC000689965215 979425814 /nfs/dbraw/zinc/42/58/14/979425814.db2.gz JYSFXXZUVYEVJU-SSDOTTSWSA-N -1 2 238.253 1.538 20 0 BDADLM Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)[N-]C#N ZINC001194276468 981611795 /nfs/dbraw/zinc/61/17/95/981611795.db2.gz IQYXHIUPSJMQCY-UHFFFAOYSA-N -1 2 242.238 1.097 20 0 BDADLM Cc1cncc(-c2ccc([P@@](=O)([O-])O)cc2)c1 ZINC001240803446 981852924 /nfs/dbraw/zinc/85/29/24/981852924.db2.gz IKIQKBSLJQVMPF-UHFFFAOYSA-N -1 2 249.206 1.860 20 0 BDADLM Cc1cncc(-c2ccc([P@](=O)([O-])O)cc2)c1 ZINC001240803446 981852929 /nfs/dbraw/zinc/85/29/29/981852929.db2.gz IKIQKBSLJQVMPF-UHFFFAOYSA-N -1 2 249.206 1.860 20 0 BDADLM CC[C@H](C)CONC(=O)C(C)(C)C(=O)[O-] ZINC001589456297 982806715 /nfs/dbraw/zinc/80/67/15/982806715.db2.gz JCEVCCXFAOQXSW-ZETCQYMHSA-N -1 2 217.265 1.191 20 0 BDADLM CC(C)(NC(=O)c1cccc2[nH]nnc21)C1CC1 ZINC000525870890 386601956 /nfs/dbraw/zinc/60/19/56/386601956.db2.gz RKSWZTIXMNKENK-UHFFFAOYSA-N -1 2 244.298 1.876 20 0 BDADLM CC(C)=CCC[N@H+](C)Cc1n[nH]c(=O)o1 ZINC000660839689 411654800 /nfs/dbraw/zinc/65/48/00/411654800.db2.gz BFDANTRYGQDULP-UHFFFAOYSA-N -1 2 211.265 1.563 20 0 BDADLM COCCONC(=O)Nc1c(C)cc[nH+]c1C ZINC000806536499 586413745 /nfs/dbraw/zinc/41/37/45/586413745.db2.gz LCHIZYJQVLURNG-UHFFFAOYSA-N -1 2 239.275 1.398 20 0 BDADLM O=C([N-]Oc1ccccc1)[C@@H](F)C(F)(F)F ZINC000816684928 586755670 /nfs/dbraw/zinc/75/56/70/586755670.db2.gz WUNJTMHLVOIPGV-SSDOTTSWSA-N -1 2 237.152 1.997 20 0 BDADLM CC[C@@H](C)CONC(=O)CCc1c[nH]c[nH+]1 ZINC000293598135 633197592 /nfs/dbraw/zinc/19/75/92/633197592.db2.gz CCNRBHOVNBCWTN-SECBINFHSA-N -1 2 225.292 1.436 20 0 BDADLM C[C@@H](C(=O)N=c1cc(C(=O)O)[n-][nH]1)C(C)(C)C ZINC000399085317 711420163 /nfs/dbraw/zinc/42/01/63/711420163.db2.gz ZDSMVGVABBZEKC-LURJTMIESA-N -1 2 239.275 1.151 20 0 BDADLM O=C([O-])CC1(NC(=O)C(F)C(F)(F)F)CC1 ZINC001601925697 978867361 /nfs/dbraw/zinc/86/73/61/978867361.db2.gz QZSNPRZZVRJYLV-YFKPBYRVSA-N -1 2 243.156 1.010 20 0 BDADLM O=C([O-])CC1(NC(=O)[C@H](F)C(F)(F)F)CC1 ZINC001601925697 978867364 /nfs/dbraw/zinc/86/73/64/978867364.db2.gz QZSNPRZZVRJYLV-YFKPBYRVSA-N -1 2 243.156 1.010 20 0 BDADLM C[N@H+]1CCC[C@@](C)(NC(=O)C(F)(F)F)C1 ZINC001142770879 961723536 /nfs/dbraw/zinc/72/35/36/961723536.db2.gz NEGWAFDRTNOQTD-MRVPVSSYSA-N -1 2 224.226 1.149 20 0 BDADLM Cc1nonc1[N-]c1ccc(C(=O)O)s1 ZINC001174805686 977102350 /nfs/dbraw/zinc/10/23/50/977102350.db2.gz HJXQPNMCGREFOA-UHFFFAOYSA-N -1 2 225.229 1.881 20 0 BDADLM CO[C@@H]1C[N@H+](Cc2nc(C)ccc2O)C[C@@H]1F ZINC001231670103 977684520 /nfs/dbraw/zinc/68/45/20/977684520.db2.gz XYQRZRXGEGATJR-JOYOIKCWSA-N -1 2 240.278 1.264 20 0 BDADLM Cc1ccc(O)c(C[N@H+]2CCC(=O)[C@@H](C)C2)n1 ZINC001231669791 977687753 /nfs/dbraw/zinc/68/77/53/977687753.db2.gz QFUIDVPPDVTGCT-VIFPVBQESA-N -1 2 234.299 1.507 20 0 BDADLM CC(C)[C@H](C(=O)[O-])C(=O)NOC/C=C\Cl ZINC001602969679 979349919 /nfs/dbraw/zinc/34/99/19/979349919.db2.gz FVHJWWBKYFIHNE-AVALRIAPSA-N -1 2 235.667 1.144 20 0 BDADLM CC(C)[C@@H](C(=O)[O-])C(=O)NOCC1CCC1 ZINC001588807625 982492201 /nfs/dbraw/zinc/49/22/01/982492201.db2.gz CTKQSSRIQAMLQT-SECBINFHSA-N -1 2 229.276 1.191 20 0 BDADLM O=C([O-])CCCNc1[nH+]cccc1C(=O)[O-] ZINC000074370555 398319734 /nfs/dbraw/zinc/31/97/34/398319734.db2.gz BEIKRKLHBWLANA-UHFFFAOYSA-N -1 2 224.216 1.057 20 0 BDADLM CN(Cc1c[nH+]c[nH]1)C(=O)c1cccc(O)c1 ZINC000622745772 343605566 /nfs/dbraw/zinc/60/55/66/343605566.db2.gz WICFXLSZLREPBD-UHFFFAOYSA-N -1 2 231.255 1.388 20 0 BDADLM CC1CC(CNC(=O)c2cccc3[nH]nnc32)C1 ZINC000623040468 347080254 /nfs/dbraw/zinc/08/02/54/347080254.db2.gz YHBNMNHFWFFQML-UHFFFAOYSA-N -1 2 244.298 1.734 20 0 BDADLM CC[C@H](N=c1[nH]c(C(C)=O)c(C)s1)C(=O)[O-] ZINC000647458412 385044538 /nfs/dbraw/zinc/04/45/38/385044538.db2.gz GAPVDDAPGYDWIG-ZETCQYMHSA-N -1 2 242.300 1.351 20 0 BDADLM CC[C@H](N=c1[nH]nc(C2CC2)s1)C(=O)[O-] ZINC000647458346 385045500 /nfs/dbraw/zinc/04/55/00/385045500.db2.gz AFOLJDJHPCNYDY-LURJTMIESA-N -1 2 227.289 1.113 20 0 BDADLM CCC[C@H]1C[C@H]1C(=O)Nc1cc[nH+]cc1O ZINC000360176505 387237578 /nfs/dbraw/zinc/23/75/78/387237578.db2.gz WFHHCZFHSGOELN-DTWKUNHWSA-N -1 2 220.272 1.584 20 0 BDADLM O=C([O-])CCCNc1cccc(C(=O)[O-])[nH+]1 ZINC000263417057 135353000 /nfs/dbraw/zinc/35/30/00/135353000.db2.gz OFIBAIGEQZTUGR-UHFFFAOYSA-N -1 2 224.216 1.057 20 0 BDADLM CCCN(CC(=O)[O-])c1cccc(C(=O)[O-])[nH+]1 ZINC000263431534 135353622 /nfs/dbraw/zinc/35/36/22/135353622.db2.gz SZSLJSBLFUGSJY-UHFFFAOYSA-N -1 2 238.243 1.081 20 0 BDADLM CCc1ccc(NCCOP(=O)([O-])[O-])[nH+]c1 ZINC001168592529 966959304 /nfs/dbraw/zinc/95/93/04/966959304.db2.gz UDGNQSWDHLQJQS-UHFFFAOYSA-N -1 2 246.203 1.165 20 0 BDADLM C[C@@H](C(=O)NOCCCC(=O)[O-])c1ccco1 ZINC001603173990 979392829 /nfs/dbraw/zinc/39/28/29/979392829.db2.gz XJXFGGYZMNJNNQ-MRVPVSSYSA-N -1 2 241.243 1.296 20 0 BDADLM O=C([O-])[C@@H](C(=O)NOC1CCCC1)C1CC1 ZINC001605901714 979929166 /nfs/dbraw/zinc/92/91/66/979929166.db2.gz WRTIJLHNMBGEHC-SECBINFHSA-N -1 2 227.260 1.088 20 0 BDADLM O=[P@@]([O-])(O)c1ccc(-c2cnoc2)cc1 ZINC001239188532 980493231 /nfs/dbraw/zinc/49/32/31/980493231.db2.gz JLNZPPRXLYHVPG-UHFFFAOYSA-N -1 2 225.140 1.145 20 0 BDADLM O=[P@]([O-])(O)c1ccc(-c2cnoc2)cc1 ZINC001239188532 980493234 /nfs/dbraw/zinc/49/32/34/980493234.db2.gz JLNZPPRXLYHVPG-UHFFFAOYSA-N -1 2 225.140 1.145 20 0 BDADLM CC(C)Cc1nsc(NC[C@H](C)C(=O)[O-])n1 ZINC000582668496 357359505 /nfs/dbraw/zinc/35/95/05/357359505.db2.gz BYMIRDPDNLJEIG-ZETCQYMHSA-N -1 2 243.332 1.291 20 0 BDADLM CC(C)Cc1nsc(N[C@@H](C)CC(=O)[O-])n1 ZINC000416425632 386301732 /nfs/dbraw/zinc/30/17/32/386301732.db2.gz JCELRVFMZJHEKF-ZETCQYMHSA-N -1 2 243.332 1.434 20 0 BDADLM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)[C@H]1C ZINC000103935833 410918166 /nfs/dbraw/zinc/91/81/66/410918166.db2.gz KDPPQTHBAGPYER-ZETCQYMHSA-N -1 2 232.239 1.743 20 0 BDADLM O=C([O-])CCCCNc1cccc(C(=O)[O-])[nH+]1 ZINC000668161513 487856643 /nfs/dbraw/zinc/85/66/43/487856643.db2.gz MFFWMPZAAVHNHS-UHFFFAOYSA-N -1 2 238.243 1.447 20 0 BDADLM C[C@@H]1C[C@H]1CNC(=O)c1cccc2[nH]nnc21 ZINC000542821495 325053205 /nfs/dbraw/zinc/05/32/05/325053205.db2.gz HMBZINROFABQEE-SFYZADRCSA-N -1 2 230.271 1.344 20 0 BDADLM Cc1ccc(O)c(C[N@@H+]2CC[C@H](O)[C@H](F)C2)n1 ZINC000898192208 584095430 /nfs/dbraw/zinc/09/54/30/584095430.db2.gz GWEYUEILIXURCN-KOLCDFICSA-N -1 2 240.278 1.000 20 0 BDADLM NC(=[NH2+])NN=Cc1cc(Cl)cc(Cl)c1O ZINC000263608851 635189265 /nfs/dbraw/zinc/18/92/65/635189265.db2.gz UKJCBMNZFDBNOW-UHFFFAOYSA-N -1 2 247.085 1.516 20 0 BDADLM O=[P@@]([O-])(O)c1ccc(NC2CC(F)C2)cc1 ZINC001162217152 964876703 /nfs/dbraw/zinc/87/67/03/964876703.db2.gz LIFUDSFZARKLTJ-UHFFFAOYSA-N -1 2 245.190 1.402 20 0 BDADLM O=[P@]([O-])(O)c1ccc(NC2CC(F)C2)cc1 ZINC001162217152 964876705 /nfs/dbraw/zinc/87/67/05/964876705.db2.gz LIFUDSFZARKLTJ-UHFFFAOYSA-N -1 2 245.190 1.402 20 0 BDADLM O=S(=O)(CC(F)(F)F)N[C@@H]1[CH]CC=C1 ZINC001253255514 969123690 /nfs/dbraw/zinc/12/36/90/969123690.db2.gz RYCAUDWSLKJBRG-LURJTMIESA-N -1 2 228.215 1.001 20 0 BDADLM O=C([O-])C1=CC[C@@H](Nc2cccc(C(=O)[O-])[nH+]2)C1 ZINC001608590888 980243443 /nfs/dbraw/zinc/24/34/43/980243443.db2.gz HGDZCSQOYDRRKX-MRVPVSSYSA-N -1 2 248.238 1.365 20 0 BDADLM Cc1n[nH]cc1-c1ccc([P@@](=O)([O-])O)cc1 ZINC001240522214 981456355 /nfs/dbraw/zinc/45/63/55/981456355.db2.gz BNKGABNNMCXMRN-UHFFFAOYSA-N -1 2 238.183 1.188 20 0 BDADLM Cc1n[nH]cc1-c1ccc([P@](=O)([O-])O)cc1 ZINC001240522214 981456359 /nfs/dbraw/zinc/45/63/59/981456359.db2.gz BNKGABNNMCXMRN-UHFFFAOYSA-N -1 2 238.183 1.188 20 0 BDADLM CC(C)[C@@H](Nc1cccc(C(=O)[O-])[nH+]1)C(=O)[O-] ZINC000263413324 135352691 /nfs/dbraw/zinc/35/26/91/135352691.db2.gz NCIRIOTUIWLBLE-SECBINFHSA-N -1 2 238.243 1.301 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ZINC000833488969 587717336 /nfs/dbraw/zinc/71/73/36/587717336.db2.gz SEBBAXUPTWGROH-VIFPVBQESA-N -1 2 246.307 1.373 20 0 BDADLM O=C([O-])c1ccc[nH+]c1N[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000873066450 589982652 /nfs/dbraw/zinc/98/26/52/589982652.db2.gz XIRNKEMQKIDLHX-KNVOCYPGSA-N -1 2 236.227 1.055 20 0 BDADLM O=C([O-])CCCCNC(=O)C(F)C(F)(F)F ZINC001595040948 977918105 /nfs/dbraw/zinc/91/81/05/977918105.db2.gz IBKIAIBLCIAZEV-LURJTMIESA-N -1 2 245.172 1.258 20 0 BDADLM O=C([O-])CCCCNC(=O)[C@H](F)C(F)(F)F ZINC001595040948 977918125 /nfs/dbraw/zinc/91/81/25/977918125.db2.gz IBKIAIBLCIAZEV-LURJTMIESA-N -1 2 245.172 1.258 20 0 BDADLM Cc1nsc(NC[C@H](CC2CC2)C(=O)[O-])n1 ZINC000405692270 971293487 /nfs/dbraw/zinc/29/34/87/971293487.db2.gz ODEYEYWAQCHDPX-QMMMGPOBSA-N -1 2 241.316 1.181 20 0 BDADLM CC1=NN(Cc2ccc(C(=O)[O-])cc2)C(=O)C1 ZINC001245927706 972101662 /nfs/dbraw/zinc/10/16/62/972101662.db2.gz DLCMVNJHMASEFJ-UHFFFAOYSA-N -1 2 232.239 1.644 20 0 BDADLM Nc1nonc1Nc1cccc(C(=O)[O-])c1F ZINC001210239264 969840020 /nfs/dbraw/zinc/84/00/20/969840020.db2.gz PLRCWUSWCKSDHI-UHFFFAOYSA-N -1 2 238.178 1.233 20 0 BDADLM CC(C)(C)[C@@H](C(=O)[O-])C(=O)NOCC1CCC1 ZINC001602852449 979307228 /nfs/dbraw/zinc/30/72/28/979307228.db2.gz DABNASXSJUDXCE-SECBINFHSA-N -1 2 243.303 1.581 20 0 BDADLM CCCCCS(=O)(=O)c1nc(C(=O)[O-])c[nH]1 ZINC001605272364 979847153 /nfs/dbraw/zinc/84/71/53/979847153.db2.gz XWIJUCNPUUUODL-UHFFFAOYSA-N -1 2 246.288 1.072 20 0 BDADLM CC(C)(C)[C@@H](C(=O)[O-])C(=O)NOC1CCC1 ZINC001588635027 982367833 /nfs/dbraw/zinc/36/78/33/982367833.db2.gz XBKTZFNFTNYVIX-MRVPVSSYSA-N -1 2 229.276 1.334 20 0 BDADLM C[C@H](/C=C\C(=O)[O-])NC(=O)C(F)C(F)(F)F ZINC001592195235 983115924 /nfs/dbraw/zinc/11/59/24/983115924.db2.gz SIFHIUYSHJOJBV-YLUHUTOASA-N -1 2 243.156 1.032 20 0 BDADLM C[C@H](/C=C\C(=O)[O-])NC(=O)[C@@H](F)C(F)(F)F ZINC001592195235 983115929 /nfs/dbraw/zinc/11/59/29/983115929.db2.gz SIFHIUYSHJOJBV-YLUHUTOASA-N -1 2 243.156 1.032 20 0 BDADLM C[C@@H](CC(=O)[O-])Nc1[nH+]cccc1C(=O)[O-] ZINC001326500249 989587852 /nfs/dbraw/zinc/58/78/52/989587852.db2.gz DHUOVZLHXLSHDM-LURJTMIESA-N -1 2 224.216 1.055 20 0 BDADLM COC(=O)C1C[NH+](Cc2ccc(O)c(F)c2)C1 ZINC001308977140 991248202 /nfs/dbraw/zinc/24/82/02/991248202.db2.gz HSJMBPVGZCZFLX-UHFFFAOYSA-N -1 2 239.246 1.136 20 0 BDADLM CCn1c(=O)[nH]nc1SCc1cn(C)c[nH+]1 ZINC000641420330 362407119 /nfs/dbraw/zinc/40/71/19/362407119.db2.gz UKOSHHWGQHQJAE-UHFFFAOYSA-N -1 2 239.304 1.029 20 0 BDADLM C[C@H]1COCC[N@H+]1Cc1ncccc1O ZINC000517852581 384529250 /nfs/dbraw/zinc/52/92/50/384529250.db2.gz IZXFIMJESVJQCM-VIFPVBQESA-N -1 2 208.261 1.008 20 0 BDADLM CC[C@@H](Nc1ccc(C(=O)[O-])c[nH+]1)C(=O)[O-] ZINC000647456575 385037818 /nfs/dbraw/zinc/03/78/18/385037818.db2.gz VFZWKMXYBUEDMM-SSDOTTSWSA-N -1 2 224.216 1.055 20 0 BDADLM CC[C@H](c1ccncc1)[N@H+](C)Cc1nc(=O)[nH][nH]1 ZINC000271690698 385846462 /nfs/dbraw/zinc/84/64/62/385846462.db2.gz LPBWOTCNKSGXKT-SNVBAGLBSA-N -1 2 247.302 1.076 20 0 BDADLM CC(C)C[C@@H](C(=O)[O-])[N@H+](C)Cc1c[nH+]cn1C ZINC000565721688 388966434 /nfs/dbraw/zinc/96/64/34/388966434.db2.gz RZTLJSNAWYKVJZ-NSHDSACASA-N -1 2 239.319 1.351 20 0 BDADLM O=c1[nH]nc(C[N@H+](CCC2CC2)CC2CC2)[nH]1 ZINC000662178256 412021032 /nfs/dbraw/zinc/02/10/32/412021032.db2.gz UDEXYHZMGPTGQD-UHFFFAOYSA-N -1 2 236.319 1.522 20 0 BDADLM O=c1[nH]nc(C[N@@H+](C2CC2)C2CCCCC2)[nH]1 ZINC000678714752 488277095 /nfs/dbraw/zinc/27/70/95/488277095.db2.gz OAVVZMAMBQACHK-UHFFFAOYSA-N -1 2 236.319 1.807 20 0 BDADLM COc1cc[nH+]cc1CNC(=O)C(C)(F)F ZINC000814306350 586621217 /nfs/dbraw/zinc/62/12/17/586621217.db2.gz SNPSPAWFJRXVRA-UHFFFAOYSA-N -1 2 230.214 1.362 20 0 BDADLM CCCONC(=O)[C@H](C(=O)[O-])C1CCCC1 ZINC001603679336 979495926 /nfs/dbraw/zinc/49/59/26/979495926.db2.gz RZIFNDTXCVWPJS-SECBINFHSA-N -1 2 229.276 1.335 20 0 BDADLM CCCONC(=O)[C@H](C(=O)[O-])C(C)(C)C ZINC001589680158 982864261 /nfs/dbraw/zinc/86/42/61/982864261.db2.gz OXYXDXJJNSGQJA-SSDOTTSWSA-N -1 2 217.265 1.191 20 0 BDADLM CC(C)ONC(=O)[C@H](C(=O)[O-])C(C)(C)C ZINC001603080973 972154467 /nfs/dbraw/zinc/15/44/67/972154467.db2.gz LHYWGHUQDPASHU-SSDOTTSWSA-N -1 2 217.265 1.190 20 0 BDADLM O=[P@@]([O-])(O)c1ccc(-c2ccncc2)cc1 ZINC001239612218 967046379 /nfs/dbraw/zinc/04/63/79/967046379.db2.gz HDKZGYGSIWHMLY-UHFFFAOYSA-N -1 2 235.179 1.552 20 0 BDADLM O=[P@]([O-])(O)c1ccc(-c2ccncc2)cc1 ZINC001239612218 967046391 /nfs/dbraw/zinc/04/63/91/967046391.db2.gz HDKZGYGSIWHMLY-UHFFFAOYSA-N -1 2 235.179 1.552 20 0 BDADLM Cc1nccn1Cc1ccc(-c2nn[nH]n2)o1 ZINC001592419367 983158885 /nfs/dbraw/zinc/15/88/85/983158885.db2.gz DFMMSXNIEDMVLN-UHFFFAOYSA-N -1 2 230.231 1.013 20 0 BDADLM [NH3+]Cc1cc(-c2cc(F)cc(F)c2O)ncn1 ZINC001243499756 985056483 /nfs/dbraw/zinc/05/64/83/985056483.db2.gz DYYWMFCESBSVCB-UHFFFAOYSA-N -1 2 237.209 1.586 20 0 BDADLM Cn1cc[nH+]c1CCC(=O)Nc1ncccc1O ZINC001528094635 990267932 /nfs/dbraw/zinc/26/79/32/990267932.db2.gz LJQSOAQYTLQZJU-UHFFFAOYSA-N -1 2 246.270 1.092 20 0 BDADLM Cc1cc(=O)[nH]c([C@H](C)[N@@H+]2CC[C@@H](F)C2)n1 ZINC000451199635 202378212 /nfs/dbraw/zinc/37/82/12/202378212.db2.gz RLCQIKAVNLGQEO-DTWKUNHWSA-N -1 2 225.267 1.595 20 0 BDADLM Cc1nc(CSc2ncc(C)c(=O)[nH]2)n[nH]1 ZINC000581440781 367472847 /nfs/dbraw/zinc/47/28/47/367472847.db2.gz RHGAHEKDWLWKIU-UHFFFAOYSA-N -1 2 237.288 1.209 20 0 BDADLM CC(C)[C@@H](Nc1ccc(C(=O)[O-])c[nH+]1)C(=O)[O-] ZINC000647447465 385030659 /nfs/dbraw/zinc/03/06/59/385030659.db2.gz FZRBBNPEZVXTRT-SECBINFHSA-N -1 2 238.243 1.301 20 0 BDADLM O=C([O-])CCCCNc1[nH+]cccc1C(=O)[O-] ZINC000647456505 385037739 /nfs/dbraw/zinc/03/77/39/385037739.db2.gz RZCYEYOXIVADPN-UHFFFAOYSA-N -1 2 238.243 1.447 20 0 BDADLM C[C@]1(O)CC[N@H+](Cc2c(F)ccc(O)c2F)C1 ZINC000293820801 386883670 /nfs/dbraw/zinc/88/36/70/386883670.db2.gz DDGLGJCFWDSLDG-LBPRGKRZSA-N -1 2 243.253 1.627 20 0 BDADLM COC[C@H](C)[C@@H](C)C(=O)Nc1cc[nH+]cc1O ZINC000360175346 387237703 /nfs/dbraw/zinc/23/77/03/387237703.db2.gz JTJCFTSXWSWLKH-DTWKUNHWSA-N -1 2 238.287 1.066 20 0 BDADLM C[C@@H](C(=O)Nc1nc(Cl)ccc1O)[NH+](C)C ZINC000790052477 585956771 /nfs/dbraw/zinc/95/67/71/585956771.db2.gz WFYFXNPLBYHPPN-LURJTMIESA-N -1 2 243.694 1.329 20 0 BDADLM O=C([O-])Nc1cccc(-c2nc(=O)o[nH]2)c1 ZINC000834261926 587750451 /nfs/dbraw/zinc/75/04/51/587750451.db2.gz GWVXQDVMVQQJKQ-UHFFFAOYSA-N -1 2 221.172 1.120 20 0 BDADLM CC(C)[C@@H](C(=O)[O-])C(=O)NOC1CCCCC1 ZINC000911805714 639827177 /nfs/dbraw/zinc/82/71/77/639827177.db2.gz PFTQRDLSDBQQDJ-SNVBAGLBSA-N -1 2 243.303 1.724 20 0 BDADLM COC(=O)CNc1cc([S-])cc(S)c1 ZINC001164565899 965917378 /nfs/dbraw/zinc/91/73/78/965917378.db2.gz JLARHFBVVIDAPH-UHFFFAOYSA-N -1 2 229.326 1.849 20 0 BDADLM CC(C)(C)ONC(=O)Cc1[nH]nc2ccccc21 ZINC001329129048 973500358 /nfs/dbraw/zinc/50/03/58/973500358.db2.gz SNIUTMAAIULJGB-UHFFFAOYSA-N -1 2 247.298 1.952 20 0 BDADLM O=[P@@]([O-])(O)c1ccc(-c2cccnc2)cc1 ZINC001239570953 980759888 /nfs/dbraw/zinc/75/98/88/980759888.db2.gz LWIWBUZGMBOQMK-UHFFFAOYSA-N -1 2 235.179 1.552 20 0 BDADLM O=[P@]([O-])(O)c1ccc(-c2cccnc2)cc1 ZINC001239570953 980759894 /nfs/dbraw/zinc/75/98/94/980759894.db2.gz LWIWBUZGMBOQMK-UHFFFAOYSA-N -1 2 235.179 1.552 20 0 BDADLM CCN1CC[NH+](Cc2nc(C)ccc2O)CC1 ZINC000131701736 345306058 /nfs/dbraw/zinc/30/60/58/345306058.db2.gz SISYDKLYRJGDLF-UHFFFAOYSA-N -1 2 235.331 1.233 20 0 BDADLM C[NH+](C)Cc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000272247246 188377019 /nfs/dbraw/zinc/37/70/19/188377019.db2.gz OPNNVVPNVPIWCP-UHFFFAOYSA-N -1 2 219.244 1.092 20 0 BDADLM c1c[nH+]c(CNc2cccc(-c3nn[nH]n3)c2)[nH]1 ZINC000049715285 183358134 /nfs/dbraw/zinc/35/81/34/183358134.db2.gz PKJBLZXBNUIXHJ-UHFFFAOYSA-N -1 2 241.258 1.202 20 0 BDADLM CC[C@H](N=c1nc(-c2ccccc2)o[nH]1)C(=O)[O-] ZINC000647458545 385045152 /nfs/dbraw/zinc/04/51/52/385045152.db2.gz MYEYYMBEPVXERF-VIFPVBQESA-N -1 2 247.254 1.434 20 0 BDADLM CN(CCCC(=O)[O-])c1cccc(C(=O)[O-])[nH+]1 ZINC000416421960 386301862 /nfs/dbraw/zinc/30/18/62/386301862.db2.gz HIBNOYDLLMHVLE-UHFFFAOYSA-N -1 2 238.243 1.081 20 0 BDADLM CN(Cc1ccsc1)C(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC000037461093 172908606 /nfs/dbraw/zinc/90/86/06/172908606.db2.gz BTEGMVQGKSFURE-DTWKUNHWSA-N -1 2 239.296 1.427 20 0 BDADLM Cc1ccc(O)c(C[N@@H+]2CC[C@@H](O)[C@@H](F)C2)n1 ZINC000898192207 584095765 /nfs/dbraw/zinc/09/57/65/584095765.db2.gz GWEYUEILIXURCN-GXSJLCMTSA-N -1 2 240.278 1.000 20 0 BDADLM O=C([O-])c1ccc(N[C@H]2C[C@@H](C(=O)[O-])C2)[nH+]c1 ZINC000873065650 589981779 /nfs/dbraw/zinc/98/17/79/589981779.db2.gz IEPFMQLQTPIEES-OCAPTIKFSA-N -1 2 236.227 1.055 20 0 BDADLM C[N@H+](CCO)Cc1cc(F)c(O)cc1F ZINC001236256162 979479346 /nfs/dbraw/zinc/47/93/46/979479346.db2.gz MPFIIFXQIXFARV-UHFFFAOYSA-N -1 2 217.215 1.095 20 0 BDADLM CCCN(CC(=O)[O-])C(=O)C(F)C(F)(F)F ZINC001595846455 982774350 /nfs/dbraw/zinc/77/43/50/982774350.db2.gz BUWSLGATEVNULQ-ZCFIWIBFSA-N -1 2 245.172 1.210 20 0 BDADLM CCCN(CC(=O)[O-])C(=O)[C@@H](F)C(F)(F)F ZINC001595846455 982774354 /nfs/dbraw/zinc/77/43/54/982774354.db2.gz BUWSLGATEVNULQ-ZCFIWIBFSA-N -1 2 245.172 1.210 20 0 BDADLM CCN(CCC(=O)[O-])C(=O)C(F)C(F)(F)F ZINC001596304217 983731596 /nfs/dbraw/zinc/73/15/96/983731596.db2.gz VHVUNNYVDXUCCN-LURJTMIESA-N -1 2 245.172 1.210 20 0 BDADLM CCN(CCC(=O)[O-])C(=O)[C@H](F)C(F)(F)F ZINC001596304217 983731599 /nfs/dbraw/zinc/73/15/99/983731599.db2.gz VHVUNNYVDXUCCN-LURJTMIESA-N -1 2 245.172 1.210 20 0 BDADLM Cc1ccc(-c2ccc([P@@](=O)([O-])O)cc2)nc1 ZINC001242907179 984277652 /nfs/dbraw/zinc/27/76/52/984277652.db2.gz ZPZQIJNFTWVXQN-UHFFFAOYSA-N -1 2 249.206 1.860 20 0 BDADLM Cc1ccc(-c2ccc([P@](=O)([O-])O)cc2)nc1 ZINC001242907179 984277657 /nfs/dbraw/zinc/27/76/57/984277657.db2.gz ZPZQIJNFTWVXQN-UHFFFAOYSA-N -1 2 249.206 1.860 20 0 BDADLM Cc1cc(C(=O)N(C)Cc2c[nH+]c[nH]2)ccc1O ZINC000622745761 343605514 /nfs/dbraw/zinc/60/55/14/343605514.db2.gz VRKUAEHOXNJJLU-UHFFFAOYSA-N -1 2 245.282 1.696 20 0 BDADLM CCOC[C@H](C)NC(=O)c1cccc2[nH]nnc21 ZINC000527114702 387481894 /nfs/dbraw/zinc/48/18/94/387481894.db2.gz HWPXXHSSGXRNAB-QMMMGPOBSA-N -1 2 248.286 1.113 20 0 BDADLM Cn1c[nH+]cc1CCNC(=O)c1cccc(O)c1 ZINC000401753097 323119325 /nfs/dbraw/zinc/11/93/25/323119325.db2.gz PIHJONWWLDLOOH-UHFFFAOYSA-N -1 2 245.282 1.098 20 0 BDADLM CO[C@@H]1CCC[N@H+](Cc2nc(C)cc(=O)[nH]2)C1 ZINC000761868201 585421274 /nfs/dbraw/zinc/42/12/74/585421274.db2.gz VCZUIKBQUYSCJL-SNVBAGLBSA-N -1 2 237.303 1.101 20 0 BDADLM CO[C@H]1CCC[N@H+](Cc2nc(C)cc(=O)[nH]2)C1 ZINC000761868198 585421480 /nfs/dbraw/zinc/42/14/80/585421480.db2.gz VCZUIKBQUYSCJL-JTQLQIEISA-N -1 2 237.303 1.101 20 0 BDADLM C[NH+]1CCC(ONC(=O)CSC2CC2)CC1 ZINC000846651646 588280892 /nfs/dbraw/zinc/28/08/92/588280892.db2.gz RESSNQQLYNOAFH-UHFFFAOYSA-N -1 2 244.360 1.024 20 0 BDADLM O=c1ccnc(C=Cc2c[nH+]c3ccccn23)[nH]1 ZINC000131784079 591655387 /nfs/dbraw/zinc/65/53/87/591655387.db2.gz SYOUGSSRLACUFJ-SNAWJCMRSA-N -1 2 238.250 1.588 20 0 BDADLM CC[C@H](C)NC(=O)c1c[nH]c2cccnc2c1=O ZINC001153859972 962649401 /nfs/dbraw/zinc/64/94/01/962649401.db2.gz DHLLMAZPBBWVCP-QMMMGPOBSA-N -1 2 245.282 1.451 20 0 BDADLM C[C@@H](OC(=O)c1cc(F)c(O)c(F)c1)C(=O)[O-] ZINC001604409276 979640713 /nfs/dbraw/zinc/64/07/13/979640713.db2.gz ORKDHEAGJAJKDN-SCSAIBSYSA-N -1 2 246.165 1.300 20 0 BDADLM O=C([O-])[C@H](C(=O)NOC1CCCC1)C1CC1 ZINC001605901715 979930289 /nfs/dbraw/zinc/93/02/89/979930289.db2.gz WRTIJLHNMBGEHC-VIFPVBQESA-N -1 2 227.260 1.088 20 0 BDADLM O=C(NCc1ccc[nH]1)c1cccc2[nH]nnc21 ZINC000188196367 346794983 /nfs/dbraw/zinc/79/49/83/346794983.db2.gz YJMAPHSSPSCDAP-UHFFFAOYSA-N -1 2 241.254 1.216 20 0 BDADLM Cn1c[nH+]cc1C[S@](=O)c1cccc(O)c1 ZINC000334317293 352948090 /nfs/dbraw/zinc/94/80/90/352948090.db2.gz URELEMXTLRYQIO-INIZCTEOSA-N -1 2 236.296 1.434 20 0 BDADLM C[C@H](F)CCNC(=O)c1cccc2[nH]nnc21 ZINC000578155751 366339854 /nfs/dbraw/zinc/33/98/54/366339854.db2.gz VHCTWLXQOKIPSN-ZETCQYMHSA-N -1 2 236.250 1.436 20 0 BDADLM COC[C@@H](C)[C@H](C)C(=O)Nc1cc[nH+]cc1O ZINC000360175345 387238162 /nfs/dbraw/zinc/23/81/62/387238162.db2.gz JTJCFTSXWSWLKH-BDAKNGLRSA-N -1 2 238.287 1.066 20 0 BDADLM 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