smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C[C@H](NC(=O)C(F)(F)F)C(=O)Nc1ccc(Cl)cc1 ZINC000029403958 212664977 /nfs/dbraw/zinc/66/49/77/212664977.db2.gz JVRWONLCOVBLGY-QMMMGPOBSA-N -1 2 338.669 1.800 50 0 EDAALM C[C@H]1CCC[C@H](C)N1C(=O)COc1ccccc1[P@@](=O)([O-])O ZINC000013653779 441162910 /nfs/dbraw/zinc/16/29/10/441162910.db2.gz NIVHCIGPXGRAQO-RYUDHWBXSA-N -1 2 327.317 1.658 50 0 EDAALM C[C@H]1CCC[C@H](C)N1C(=O)COc1ccccc1[P@](=O)([O-])O ZINC000013653779 441162913 /nfs/dbraw/zinc/16/29/13/441162913.db2.gz NIVHCIGPXGRAQO-RYUDHWBXSA-N -1 2 327.317 1.658 50 0 EDAALM Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)o1 ZINC000000092161 440797232 /nfs/dbraw/zinc/79/72/32/440797232.db2.gz VULXEAWBUOZGKS-JYRVWZFOSA-N -1 2 340.291 1.953 50 0 EDAALM C[C@H](NC(=O)c1cccc2[nH]nnc21)C(=O)N1CCc2ccccc21 ZINC000170603058 442234697 /nfs/dbraw/zinc/23/46/97/442234697.db2.gz IVQYXJMCHFQFFD-NSHDSACASA-N -1 2 335.367 1.666 50 0 EDAALM Cc1sc(C(=O)[O-])cc1S(=O)(=O)Nc1cnc(N(C)C)nc1 ZINC000533550573 448414169 /nfs/dbraw/zinc/41/41/69/448414169.db2.gz OFFFXXNDPQLGJA-UHFFFAOYSA-N -1 2 342.402 1.412 50 0 EDAALM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCOCC2)c2ccc(F)cc21 ZINC000036366085 202324059 /nfs/dbraw/zinc/32/40/59/202324059.db2.gz XMMPXORQGAPFRR-OAHLLOKOSA-N -1 2 336.319 1.323 50 0 EDAALM COc1ncccc1NS(=O)(=O)c1ccc(F)c(C(=O)[O-])c1 ZINC000042794466 204145961 /nfs/dbraw/zinc/14/59/61/204145961.db2.gz JAQDVATUVXBKFS-UHFFFAOYSA-N -1 2 326.305 1.728 50 0 EDAALM COc1cc2[n-]c(O)c(C(=O)NC[C@@H]3CCCO3)c(=O)c2cc1OC ZINC000008995737 441101430 /nfs/dbraw/zinc/10/14/30/441101430.db2.gz OPJPQQMYUHXZSS-VIFPVBQESA-N -1 2 348.355 1.160 50 0 EDAALM C[N@H+]1CC[C@H](Nc2nc3n[nH]cc3c(=O)[nH]2)[C@@H]1c1ccc(F)c(F)c1 ZINC000225600459 443114361 /nfs/dbraw/zinc/11/43/61/443114361.db2.gz UOPKVJIDMARAMM-STQMWFEESA-N -1 2 346.341 1.782 50 0 EDAALM Cn1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc3c2CCCC3)cn1 ZINC000055588772 302916566 /nfs/dbraw/zinc/91/65/66/302916566.db2.gz DOARDGZHJSXXCV-UHFFFAOYSA-N -1 2 335.385 1.798 50 0 EDAALM CCn1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc3c2CCC3)cn1 ZINC000058423281 441193533 /nfs/dbraw/zinc/19/35/33/441193533.db2.gz UMIKKARAEHALCO-UHFFFAOYSA-N -1 2 335.385 1.891 50 0 EDAALM COc1ccc(/C=C\C(=O)[O-])cc1S(=O)(=O)Nc1cccnc1 ZINC000033286008 441594165 /nfs/dbraw/zinc/59/41/65/441594165.db2.gz XMZOHOSPYJDFFD-ALCCZGGFSA-N -1 2 334.353 1.989 50 0 EDAALM Cc1n[nH]cc1S(=O)(=O)Nc1ccccc1-n1ccc(C(=O)[O-])n1 ZINC000069980479 203068532 /nfs/dbraw/zinc/06/85/32/203068532.db2.gz FXXMJNMSIWVWBD-UHFFFAOYSA-N -1 2 347.356 1.403 50 0 EDAALM O=C([O-])c1ccc(-c2ccc(F)cc2)[nH+]c1N1CCO[C@@H](C(=O)[O-])C1 ZINC000072480670 203232406 /nfs/dbraw/zinc/23/24/06/203232406.db2.gz QVBOQWGQNYKDJJ-CQSZACIVSA-N -1 2 346.314 1.876 50 0 EDAALM CCn1cc(NS(=O)(=O)c2ccc(OCC(=O)[O-])c(F)c2)cn1 ZINC000069393763 215398792 /nfs/dbraw/zinc/39/87/92/215398792.db2.gz GANHLXRTIDMMDK-UHFFFAOYSA-N -1 2 343.336 1.306 50 0 EDAALM O=C([O-])c1cc(S(=O)(=O)Nc2ccn(-c3ccccc3)n2)c[nH]1 ZINC000069393792 215398726 /nfs/dbraw/zinc/39/87/26/215398726.db2.gz HIYMAUICSYGRSV-UHFFFAOYSA-N -1 2 332.341 1.699 50 0 EDAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccc3c(c2)C(=O)NC3)c1 ZINC000058497246 441198309 /nfs/dbraw/zinc/19/83/09/441198309.db2.gz WIRVSSASEUGGPD-UHFFFAOYSA-N -1 2 338.366 1.491 50 0 EDAALM CCn1cc(S(=O)(=O)Nc2c(C)cc(F)cc2C(=O)[O-])cn1 ZINC000066584083 215056215 /nfs/dbraw/zinc/05/62/15/215056215.db2.gz VZSSNDONUUDLEH-UHFFFAOYSA-N -1 2 327.337 1.850 50 0 EDAALM COc1ccc(NS(=O)(=O)c2cc(C)c(C(=O)[O-])s2)cn1 ZINC000037238671 213136777 /nfs/dbraw/zinc/13/67/77/213136777.db2.gz WBUHVWOXYXZYSC-UHFFFAOYSA-N -1 2 328.371 1.959 50 0 EDAALM O=C(COc1ccccc1[P@](=O)([O-])O)N1CCc2ccccc2C1 ZINC000009341418 441104306 /nfs/dbraw/zinc/10/43/06/441104306.db2.gz OJBDTKLNWKWANC-UHFFFAOYSA-N -1 2 347.307 1.453 50 0 EDAALM O=C(COc1ccccc1[P@@](=O)([O-])O)N1CCc2ccccc2C1 ZINC000009341418 441104309 /nfs/dbraw/zinc/10/43/09/441104309.db2.gz OJBDTKLNWKWANC-UHFFFAOYSA-N -1 2 347.307 1.453 50 0 EDAALM Cc1nn(C(C)C)c(C)c1S(=O)(=O)Nc1cnn(C)c1C(=O)[O-] ZINC000536994410 306025476 /nfs/dbraw/zinc/02/54/76/306025476.db2.gz VFWIUOGNERETDR-UHFFFAOYSA-N -1 2 341.393 1.313 50 0 EDAALM C[C@H](CNC(=O)c1cnc2ccccc2c1O)[N@@H+]1CCOC[C@@H]1C ZINC000106851649 441379180 /nfs/dbraw/zinc/37/91/80/441379180.db2.gz ZYHRAVQFFYUVSM-OLZOCXBDSA-N -1 2 329.400 1.367 50 0 EDAALM O=C([O-])c1cc(S(=O)(=O)Nc2ccn(Cc3cccnc3)n2)c[nH]1 ZINC000065577639 441462882 /nfs/dbraw/zinc/46/28/82/441462882.db2.gz QHVLDWORROOHEV-UHFFFAOYSA-N -1 2 347.356 1.154 50 0 EDAALM CCCn1[nH]ccc1=NC(=O)C[N@@H+]1CCC[C@@H]1Cn1cc(C)cn1 ZINC000588080476 448867113 /nfs/dbraw/zinc/86/71/13/448867113.db2.gz DNKLBXXBUGZLEQ-OAHLLOKOSA-N -1 2 330.436 1.323 50 0 EDAALM Cc1ccccc1-n1nc(C(=O)Nn2c(=O)[n-][nH]c2=O)c2c1CCC2 ZINC000408517985 250300599 /nfs/dbraw/zinc/30/05/99/250300599.db2.gz QXRHGNGYGUXUCD-UHFFFAOYSA-N -1 2 340.343 1.056 50 0 EDAALM CCn1cc[nH+]c1[C@@H]1OCC[C@H]1C(=O)Nc1n[n-]c(C(F)(F)F)n1 ZINC000408473448 447664405 /nfs/dbraw/zinc/66/44/05/447664405.db2.gz HFHKMEBODROXOM-HTQZYQBOSA-N -1 2 344.297 1.756 50 0 EDAALM COc1ccc(Cl)c(C(=O)[O-])c1NS(=O)(=O)c1cnn(C)c1 ZINC000065566487 441461518 /nfs/dbraw/zinc/46/15/18/441461518.db2.gz MYSWMCKUIGHOPW-UHFFFAOYSA-N -1 2 345.764 1.581 50 0 EDAALM Cc1cc(S(=O)(=O)Nc2cnc(N(C)C)nc2)sc1C(=O)[O-] ZINC000443464830 447055352 /nfs/dbraw/zinc/05/53/52/447055352.db2.gz WDTUMVLRPMMDNY-UHFFFAOYSA-N -1 2 342.402 1.412 50 0 EDAALM O=C([O-])[C@H]1CCC[N@@H+](Cc2cccc(OCC[NH+]3CCOCC3)c2)C1 ZINC000222450991 443078845 /nfs/dbraw/zinc/07/88/45/443078845.db2.gz DXAVNJCGJXOLJL-KRWDZBQOSA-N -1 2 348.443 1.694 50 0 EDAALM CCn1cc(NS(=O)(=O)c2cc(C)cc(C(=O)[O-])c2O)cn1 ZINC000058245603 441164942 /nfs/dbraw/zinc/16/49/42/441164942.db2.gz GAVFNDFESKOLMN-UHFFFAOYSA-N -1 2 325.346 1.416 50 0 EDAALM COc1cccc(NC(=O)COc2ccccc2[P@@](=O)([O-])O)c1 ZINC000009530991 295306971 /nfs/dbraw/zinc/30/69/71/295306971.db2.gz RAGQGGPMVFHHRB-UHFFFAOYSA-N -1 2 337.268 1.516 50 0 in-vitro EDAALM COc1cccc(NC(=O)COc2ccccc2[P@](=O)([O-])O)c1 ZINC000009530991 295306974 /nfs/dbraw/zinc/30/69/74/295306974.db2.gz RAGQGGPMVFHHRB-UHFFFAOYSA-N -1 2 337.268 1.516 50 0 in-vitro EDAALM CC[C@@H](Cc1ccc(NS(=O)(=O)c2cnn(C)c2)cc1)C(=O)[O-] ZINC000184904079 318539907 /nfs/dbraw/zinc/53/99/07/318539907.db2.gz WSXMVQFTMUMLEF-LBPRGKRZSA-N -1 2 337.401 1.874 50 0 EDAALM CN(Cc1ccccc1)C(=O)COc1ccccc1[P@@](=O)([O-])O ZINC000009419723 211080915 /nfs/dbraw/zinc/08/09/15/211080915.db2.gz QLKHVOYWIIYCCV-UHFFFAOYSA-N -1 2 335.296 1.527 50 0 EDAALM CN(Cc1ccccc1)C(=O)COc1ccccc1[P@](=O)([O-])O ZINC000009419723 211080919 /nfs/dbraw/zinc/08/09/19/211080919.db2.gz QLKHVOYWIIYCCV-UHFFFAOYSA-N -1 2 335.296 1.527 50 0 EDAALM Cc1cn2c(nc3c2c(O)nc(=O)n3C)n1CCCCCC(=O)[O-] ZINC000585158454 448715775 /nfs/dbraw/zinc/71/57/75/448715775.db2.gz YFFSLVZEMFGFQL-UHFFFAOYSA-N -1 2 333.348 1.042 50 0 EDAALM O=C([O-])CNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000023385650 212374072 /nfs/dbraw/zinc/37/40/72/212374072.db2.gz IMUYXYAAMRESPP-UHFFFAOYSA-N -1 2 340.382 1.363 50 0 EDAALM O=C([O-])c1cc(F)c(F)cc1NS(=O)(=O)c1cncc(F)c1 ZINC000097212254 442187667 /nfs/dbraw/zinc/18/76/67/442187667.db2.gz RVKHDEFSEDULNA-UHFFFAOYSA-N -1 2 332.259 1.998 50 0 EDAALM CCOc1ccc(S(=O)(=O)Nc2ccn(C)n2)cc1C(=O)[O-] ZINC000071806529 441157856 /nfs/dbraw/zinc/15/78/56/441157856.db2.gz RPUVYZWUTRGZPJ-UHFFFAOYSA-N -1 2 325.346 1.318 50 0 EDAALM COc1ncccc1NS(=O)(=O)c1cc(C)c(C(=O)[O-])s1 ZINC000037045631 213131827 /nfs/dbraw/zinc/13/18/27/213131827.db2.gz ZFKAYRWEDLNSPB-UHFFFAOYSA-N -1 2 328.371 1.959 50 0 EDAALM C[N@H+]1CC[C@@H](Nc2nc3n[nH]cc3c(=O)[nH]2)[C@@H]1c1ccc(F)c(F)c1 ZINC000225600491 443114700 /nfs/dbraw/zinc/11/47/00/443114700.db2.gz UOPKVJIDMARAMM-OLZOCXBDSA-N -1 2 346.341 1.782 50 0 EDAALM COc1ccc(-c2n[nH]c(NC(=O)[C@@H]3[C@@H](C(=O)[O-])C3(C)C)n2)cc1 ZINC000071279762 203088444 /nfs/dbraw/zinc/08/84/44/203088444.db2.gz DKSXKMUTHQAOCL-QWRGUYRKSA-N -1 2 330.344 1.776 50 0 EDAALM C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccccc1[P@@](=O)([O-])O ZINC000013653775 441162834 /nfs/dbraw/zinc/16/28/34/441162834.db2.gz NIVHCIGPXGRAQO-VXGBXAGGSA-N -1 2 327.317 1.658 50 0 EDAALM C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccccc1[P@](=O)([O-])O ZINC000013653775 441162835 /nfs/dbraw/zinc/16/28/35/441162835.db2.gz NIVHCIGPXGRAQO-VXGBXAGGSA-N -1 2 327.317 1.658 50 0 EDAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)NCCC(=O)[O-] ZINC000002116933 440857448 /nfs/dbraw/zinc/85/74/48/440857448.db2.gz MOZIUVCLVYYYQP-UHFFFAOYSA-N -1 2 339.731 1.594 50 0 EDAALM O=C(/C=C/c1ccc2c(c1)OCO2)Oc1ccccc1[P@](=O)([O-])O ZINC000013625345 441162161 /nfs/dbraw/zinc/16/21/61/441162161.db2.gz GLPIDUUSUBMABP-SOFGYWHQSA-N -1 2 348.247 1.837 50 0 EDAALM O=C(/C=C/c1ccc2c(c1)OCO2)Oc1ccccc1[P@@](=O)([O-])O ZINC000013625345 441162166 /nfs/dbraw/zinc/16/21/66/441162166.db2.gz GLPIDUUSUBMABP-SOFGYWHQSA-N -1 2 348.247 1.837 50 0 EDAALM COc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)cn1 ZINC000072272771 202361769 /nfs/dbraw/zinc/36/17/69/202361769.db2.gz OEOCNESVQJYHKI-UHFFFAOYSA-N -1 2 326.305 1.728 50 0 EDAALM Cc1ccc(S(=O)(=O)[N-]NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001730097 440851669 /nfs/dbraw/zinc/85/16/69/440851669.db2.gz CVRIWLRSJCDOOX-UHFFFAOYSA-N -1 2 340.426 1.475 50 0 EDAALM Cc1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)cc1 ZINC000003190305 440889559 /nfs/dbraw/zinc/88/95/59/440889559.db2.gz RTQBPKHIWFRASU-UHFFFAOYSA-N -1 2 348.384 1.221 50 0 EDAALM COc1ccc2c(c1)c([C@@H](C(=O)[O-])[NH+]1CCOCC1)cn2CC(=O)[O-] ZINC000036357262 202322772 /nfs/dbraw/zinc/32/27/72/202322772.db2.gz FTTPTSSVBYUAFF-INIZCTEOSA-N -1 2 348.355 1.192 50 0 EDAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@@H](C)C(=O)[O-] ZINC000002118024 440857394 /nfs/dbraw/zinc/85/73/94/440857394.db2.gz USHPDUYFIHIJJY-ZETCQYMHSA-N -1 2 339.731 1.592 50 0 EDAALM Cn1ccc(NS(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)n1 ZINC000058245635 441165077 /nfs/dbraw/zinc/16/50/77/441165077.db2.gz YOLDFZRZOXSHCX-UHFFFAOYSA-N -1 2 333.728 1.712 50 0 EDAALM COC(=O)c1cccc(C)c1NS(=O)(=O)c1c[nH]c(C(=O)[O-])c1 ZINC000058421628 441193981 /nfs/dbraw/zinc/19/39/81/441193981.db2.gz OJJUDJZJBOOBRH-UHFFFAOYSA-N -1 2 338.341 1.609 50 0 EDAALM CC(C)CCn1ccc(NS(=O)(=O)c2c[nH]c(C(=O)[O-])c2)n1 ZINC000164600086 527884086 /nfs/dbraw/zinc/88/40/86/527884086.db2.gz JCLSQODMJJSHIQ-UHFFFAOYSA-N -1 2 326.378 1.756 50 0 EDAALM Cn1cc(S(=O)(=O)Nc2cc(C(=O)[O-])cc(C(F)(F)F)c2)cn1 ZINC000052471648 214130079 /nfs/dbraw/zinc/13/00/79/214130079.db2.gz NMOPEZZMSARYGT-UHFFFAOYSA-N -1 2 349.290 1.938 50 0 EDAALM O=C([O-])c1ccc(NC(=O)C[C@H]([NH2+]Cc2ccco2)C(=O)[O-])cc1 ZINC000010434152 211173352 /nfs/dbraw/zinc/17/33/52/211173352.db2.gz CGCUPWHBAPAKKS-ZDUSSCGKSA-N -1 2 332.312 1.549 50 0 EDAALM COc1nn(C)cc1NS(=O)(=O)c1cc(C)c(C)c(C(=O)[O-])c1 ZINC000352299947 162104197 /nfs/dbraw/zinc/10/41/97/162104197.db2.gz UNTYRLOAUBFBJF-UHFFFAOYSA-N -1 2 339.373 1.545 50 0 EDAALM Cc1ccccc1NC(=O)CSc1nnc(CCC(=O)[O-])c(=O)[nH]1 ZINC000026441768 441377058 /nfs/dbraw/zinc/37/70/58/441377058.db2.gz CLCSSDZNATVOPO-UHFFFAOYSA-N -1 2 348.384 1.634 50 0 EDAALM CCCn1[nH]ccc1=NC(=O)C[N@@H+]1CCC[C@H]1Cn1cc(C)cn1 ZINC000588080475 448867282 /nfs/dbraw/zinc/86/72/82/448867282.db2.gz DNKLBXXBUGZLEQ-HNNXBMFYSA-N -1 2 330.436 1.323 50 0 EDAALM C[C@@H](NC(=O)COc1ccccc1[P@@](=O)([O-])O)c1ccccc1 ZINC000009304607 296050374 /nfs/dbraw/zinc/05/03/74/296050374.db2.gz HWQWMNQFCFZXCV-GFCCVEGCSA-N -1 2 335.296 1.746 50 0 EDAALM C[C@@H](NC(=O)COc1ccccc1[P@](=O)([O-])O)c1ccccc1 ZINC000009304607 296050376 /nfs/dbraw/zinc/05/03/76/296050376.db2.gz HWQWMNQFCFZXCV-GFCCVEGCSA-N -1 2 335.296 1.746 50 0 EDAALM COc1nn(C)cc1NS(=O)(=O)c1cc(C(=O)[O-])c(C)cc1C ZINC000352317510 162113530 /nfs/dbraw/zinc/11/35/30/162113530.db2.gz JTNQPFYIUHZWFT-UHFFFAOYSA-N -1 2 339.373 1.545 50 0 EDAALM Cn1cc(S(=O)(=O)Nc2ccccc2-n2ccc(C(=O)[O-])n2)cn1 ZINC000069971090 441098187 /nfs/dbraw/zinc/09/81/87/441098187.db2.gz NDJKMRWYHXFODQ-UHFFFAOYSA-N -1 2 347.356 1.105 50 0 EDAALM O=C([O-])c1cc(S(=O)(=O)Nc2cnn(-c3ccccc3)c2)c[nH]1 ZINC000075582004 441535216 /nfs/dbraw/zinc/53/52/16/441535216.db2.gz RAMGJEZWTXITKL-UHFFFAOYSA-N -1 2 332.341 1.699 50 0 EDAALM CCc1oncc1NS(=O)(=O)c1ccc(OC)c(CC(=O)[O-])c1 ZINC000337862159 444439807 /nfs/dbraw/zinc/43/98/07/444439807.db2.gz MWYUBPZDYQDSMS-UHFFFAOYSA-N -1 2 340.357 1.674 50 0 EDAALM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1c(C)nn(C)c1C ZINC000012552214 441134992 /nfs/dbraw/zinc/13/49/92/441134992.db2.gz ADYYEIQTRVLYDU-UHFFFAOYSA-N -1 2 339.373 1.545 50 0 EDAALM O=C([O-])C[C@@H](NC(=O)C(F)(F)F)C(=O)Nc1ccc(Cl)cc1 ZINC000029403954 441457708 /nfs/dbraw/zinc/45/77/08/441457708.db2.gz JVRWONLCOVBLGY-MRVPVSSYSA-N -1 2 338.669 1.800 50 0 EDAALM O=C([O-])[C@@H]1CCC[N@@H+](Cc2cccc(OCC[NH+]3CCOCC3)c2)C1 ZINC000222450927 443078304 /nfs/dbraw/zinc/07/83/04/443078304.db2.gz DXAVNJCGJXOLJL-QGZVFWFLSA-N -1 2 348.443 1.694 50 0 EDAALM O=C([O-])c1ccc(-c2ccc(F)cc2)[nH+]c1N1CCO[C@H](C(=O)[O-])C1 ZINC000072480669 216259540 /nfs/dbraw/zinc/25/95/40/216259540.db2.gz QVBOQWGQNYKDJJ-AWEZNQCLSA-N -1 2 346.314 1.876 50 0 EDAALM CCN(C(=O)COc1ccccc1[P@@](=O)([O-])O)c1ccccc1 ZINC000009420490 211080886 /nfs/dbraw/zinc/08/08/86/211080886.db2.gz QFMMRGWYJPOOGN-UHFFFAOYSA-N -1 2 335.296 1.922 50 0 EDAALM CCN(C(=O)COc1ccccc1[P@](=O)([O-])O)c1ccccc1 ZINC000009420490 211080892 /nfs/dbraw/zinc/08/08/92/211080892.db2.gz QFMMRGWYJPOOGN-UHFFFAOYSA-N -1 2 335.296 1.922 50 0 EDAALM COc1cc(NS(=O)(=O)c2c(C)nn(C)c2C)ccc1C(=O)[O-] ZINC000278755902 443426798 /nfs/dbraw/zinc/42/67/98/443426798.db2.gz RJBYWVGKFPLLLE-UHFFFAOYSA-N -1 2 339.373 1.545 50 0 EDAALM Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC000005602747 440959731 /nfs/dbraw/zinc/95/97/31/440959731.db2.gz CLOQHOLAEPVHQK-UHFFFAOYSA-N -1 2 337.401 1.855 50 0 EDAALM COc1ccc(CCC(=O)[O-])cc1NS(=O)(=O)c1cn[nH]c1 ZINC000390835645 447503367 /nfs/dbraw/zinc/50/33/67/447503367.db2.gz TZAJZTGDILQSOX-UHFFFAOYSA-N -1 2 325.346 1.236 50 0 EDAALM O=C([O-])c1ccc(N2NC(=O)/C(=C\c3ccc([N+](=O)[O-])o3)C2=O)cc1 ZINC000083327166 486212659 /nfs/dbraw/zinc/21/26/59/486212659.db2.gz IBJLHXSMGYPHOL-YRNVUSSQSA-N -1 2 343.251 1.347 50 0 EDAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@H](C)C(=O)[O-] ZINC000011865652 211260271 /nfs/dbraw/zinc/26/02/71/211260271.db2.gz USHPDUYFIHIJJY-SSDOTTSWSA-N -1 2 339.731 1.592 50 0 EDAALM O=c1n(CC2CC2)nc2n1CC[N@@H+](Cc1ccc(O)c(F)c1)CC2 ZINC000257194092 443122512 /nfs/dbraw/zinc/12/25/12/443122512.db2.gz SMTSGYJAQWFVOY-UHFFFAOYSA-N -1 2 332.379 1.358 50 0 EDAALM C#CCOc1ccc(F)cc1NS(=O)(=O)c1c[nH]c(C(=O)[O-])c1 ZINC000390833422 447500450 /nfs/dbraw/zinc/50/04/50/447500450.db2.gz HIAPTLTWKBFBFL-UHFFFAOYSA-N -1 2 338.316 1.665 50 0 EDAALM CC1(c2nc(=NC(=O)c3ccc(-c4nc(=O)o[n-]4)cc3)s[nH]2)CC1 ZINC000530268441 449098479 /nfs/dbraw/zinc/09/84/79/449098479.db2.gz YWJFZXKSOHCXLQ-UHFFFAOYSA-N -1 2 343.368 1.607 50 0 EDAALM O=C(COc1ccccc1[P@](=O)([O-])O)N1CCCc2ccccc21 ZINC000009575408 441106354 /nfs/dbraw/zinc/10/63/54/441106354.db2.gz BYSQONMGBYCQIX-UHFFFAOYSA-N -1 2 347.307 1.848 50 0 EDAALM O=C(COc1ccccc1[P@@](=O)([O-])O)N1CCCc2ccccc21 ZINC000009575408 441106357 /nfs/dbraw/zinc/10/63/57/441106357.db2.gz BYSQONMGBYCQIX-UHFFFAOYSA-N -1 2 347.307 1.848 50 0 EDAALM C[C@@H]1C[N@H+](Cc2cccnc2)CCN1C(=O)c1cccc2n[nH]nc21 ZINC000225483607 443106968 /nfs/dbraw/zinc/10/69/68/443106968.db2.gz YWYGKDUSNSGUTL-CYBMUJFWSA-N -1 2 336.399 1.699 50 0 EDAALM C[C@@H]1C[N@@H+](Cc2cccnc2)CCN1C(=O)c1cccc2n[nH]nc21 ZINC000225483607 443106974 /nfs/dbraw/zinc/10/69/74/443106974.db2.gz YWYGKDUSNSGUTL-CYBMUJFWSA-N -1 2 336.399 1.699 50 0 EDAALM Cn1cnc(S(=O)(=O)NC[C@@H](c2ccsc2)[NH+]2CCC2)c1 ZINC000225594549 443115052 /nfs/dbraw/zinc/11/50/52/443115052.db2.gz SPOPUAJRNFRGFV-LBPRGKRZSA-N -1 2 326.447 1.207 50 0 EDAALM CCn1cc(S(=O)(=O)Nc2cc(F)c(F)cc2C(=O)[O-])cn1 ZINC000072270980 216094788 /nfs/dbraw/zinc/09/47/88/216094788.db2.gz PGOMDWYOHAEXGO-UHFFFAOYSA-N -1 2 331.300 1.680 50 0 EDAALM C[C@@H]1C[C@H](C)CN(C(=O)COc2ccccc2[P@@](=O)([O-])O)C1 ZINC000009184591 297353616 /nfs/dbraw/zinc/35/36/16/297353616.db2.gz CWHGMAAFLXIZPZ-TXEJJXNPSA-N -1 2 327.317 1.373 50 0 EDAALM C[C@@H]1C[C@H](C)CN(C(=O)COc2ccccc2[P@](=O)([O-])O)C1 ZINC000009184591 297353618 /nfs/dbraw/zinc/35/36/18/297353618.db2.gz CWHGMAAFLXIZPZ-TXEJJXNPSA-N -1 2 327.317 1.373 50 0 EDAALM CC(C)(NC(=O)OCc1ccccc1)c1nc(C(=O)[O-])c(O)c(=O)[nH]1 ZINC000095836232 441953442 /nfs/dbraw/zinc/95/34/42/441953442.db2.gz QRGVJIXXHJKLHH-UHFFFAOYSA-N -1 2 347.327 1.748 50 0 EDAALM CCCn1[nH]cc/c1=N\C(=O)CN1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000104177605 201058438 /nfs/dbraw/zinc/05/84/38/201058438.db2.gz WOCIIVVEJVJVHV-HDHZYAPQSA-N -1 2 342.447 1.483 50 0 EDAALM O=C([O-])c1cc(F)cc(S(=O)(=O)Nc2ccc3[nH]nnc3c2)c1 ZINC000353821520 445770985 /nfs/dbraw/zinc/77/09/85/445770985.db2.gz CLDMPOMHNFYGPZ-UHFFFAOYSA-N -1 2 336.304 1.596 50 0 EDAALM O=C([O-])c1cc(F)cc(S(=O)(=O)Nc2ccc3n[nH]nc3c2)c1 ZINC000353821520 445770988 /nfs/dbraw/zinc/77/09/88/445770988.db2.gz CLDMPOMHNFYGPZ-UHFFFAOYSA-N -1 2 336.304 1.596 50 0 EDAALM O=C([O-])c1cc(F)cc(S(=O)(=O)Nc2ccc3nn[nH]c3c2)c1 ZINC000353821520 445770990 /nfs/dbraw/zinc/77/09/90/445770990.db2.gz CLDMPOMHNFYGPZ-UHFFFAOYSA-N -1 2 336.304 1.596 50 0 EDAALM COc1ccc(-c2n[nH]c(NC(=O)[C@@H]3[C@H](C(=O)[O-])C3(C)C)n2)cc1 ZINC000071279760 441143275 /nfs/dbraw/zinc/14/32/75/441143275.db2.gz DKSXKMUTHQAOCL-WDEREUQCSA-N -1 2 330.344 1.776 50 0 EDAALM CSc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1cnn(C)c1 ZINC000040556110 213349968 /nfs/dbraw/zinc/34/99/68/213349968.db2.gz QKXAPNBBAUPYSH-UHFFFAOYSA-N -1 2 327.387 1.641 50 0 EDAALM Cc1cccc(S(=O)(=O)Nc2ccc(-n3nn[n-]c3=O)cc2)c1F ZINC000195505589 443025846 /nfs/dbraw/zinc/02/58/46/443025846.db2.gz HIIYSWZTEHUZHG-UHFFFAOYSA-N -1 2 349.347 1.204 50 0 EDAALM CCn1cc(S(=O)(=O)Nc2ccc3c(C(=O)[O-])c[nH]c3c2)cn1 ZINC000075610245 441540926 /nfs/dbraw/zinc/54/09/26/441540926.db2.gz IIBRCEWUGGVXCC-UHFFFAOYSA-N -1 2 334.357 1.883 50 0 EDAALM COc1ccc(-c2n[nH]c(NC(=O)[C@H]3[C@H](C(=O)[O-])C3(C)C)n2)cc1 ZINC000071279761 215750332 /nfs/dbraw/zinc/75/03/32/215750332.db2.gz DKSXKMUTHQAOCL-GHMZBOCLSA-N -1 2 330.344 1.776 50 0 EDAALM O=C(COc1ccccc1[P@](=O)([O-])O)Nc1ccc(F)cc1 ZINC000009184490 211048477 /nfs/dbraw/zinc/04/84/77/211048477.db2.gz QXQPPEXUPFUDOJ-UHFFFAOYSA-N -1 2 325.232 1.646 50 0 EDAALM O=C(COc1ccccc1[P@@](=O)([O-])O)Nc1ccc(F)cc1 ZINC000009184490 211048483 /nfs/dbraw/zinc/04/84/83/211048483.db2.gz QXQPPEXUPFUDOJ-UHFFFAOYSA-N -1 2 325.232 1.646 50 0 EDAALM O=C(COc1ccccc1[P@](=O)([O-])O)N1CCc2ccccc21 ZINC000008990732 211028604 /nfs/dbraw/zinc/02/86/04/211028604.db2.gz LHYZIBKTFYKKFY-UHFFFAOYSA-N -1 2 333.280 1.458 50 0 EDAALM O=C(COc1ccccc1[P@@](=O)([O-])O)N1CCc2ccccc21 ZINC000008990732 211028606 /nfs/dbraw/zinc/02/86/06/211028606.db2.gz LHYZIBKTFYKKFY-UHFFFAOYSA-N -1 2 333.280 1.458 50 0 EDAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CCC(=O)NCC(=O)[O-] ZINC000002125904 440857491 /nfs/dbraw/zinc/85/74/91/440857491.db2.gz ZRCQXXHGJHOLTP-UHFFFAOYSA-N -1 2 339.731 1.594 50 0 EDAALM