smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)NC[C@@H](c2ccco2)[NH+](C)C)[nH]c2nc(=O)[n-]c(=O)c1-2 ZINC000154562300 488744609 /nfs/dbraw/zinc/74/46/09/488744609.db2.gz VMDRFZCSHMSMHC-NSHDSACASA-N -2 2 357.370 0.958 20 0 FCADLL COc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])n(C)n2)cc1C(=O)[O-] ZINC000776426936 668260729 /nfs/dbraw/zinc/26/07/29/668260729.db2.gz LHBIMYUPEXHRDS-UHFFFAOYSA-N -2 2 355.328 0.626 20 0 FCADLL Cc1nc2c(c(=O)[nH]1)CN(C(=O)c1ccc(-n3[nH]c(=O)[nH]c3=O)cc1)C2 ZINC001557741907 1268973289 /nfs/dbraw/zinc/97/32/89/1268973289.db2.gz QIOQKRRHNVQCNE-UHFFFAOYSA-N -2 2 354.326 0.226 20 0 FCADLL COC(=O)c1nscc1S(=O)(=O)Nc1ccc(-c2nn[nH]n2)cc1 ZINC000447333805 490220261 /nfs/dbraw/zinc/22/02/61/490220261.db2.gz YNNWKJAWMROPLG-UHFFFAOYSA-N -2 2 366.384 0.911 20 0 FCADLL Cc1cc(S(=O)(=O)Nc2ccn(CC(=O)[O-])n2)ccc1OCC(=O)[O-] ZINC000738477711 599738332 /nfs/dbraw/zinc/73/83/32/599738332.db2.gz CJOOJDOTHZXEHA-UHFFFAOYSA-N -2 2 369.355 0.540 20 0 FCADLL COc1ccc(S(=O)(=O)Nc2ccn(CC(=O)[O-])n2)cc1C(=O)[O-] ZINC000738069910 599738878 /nfs/dbraw/zinc/73/88/78/599738878.db2.gz OWTSATGRCCJWCT-UHFFFAOYSA-N -2 2 355.328 0.475 20 0 FCADLL COc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])n(C)n2)cc1CC(=O)[O-] ZINC000821089722 669155748 /nfs/dbraw/zinc/15/57/48/669155748.db2.gz MRWNYFMHTAORSQ-UHFFFAOYSA-N -2 2 369.355 0.555 20 0 FCADLL O=C([O-])Cn1cc(NS(=O)(=O)c2cc(F)c(F)c(C(=O)[O-])c2)cn1 ZINC000833275348 601233313 /nfs/dbraw/zinc/23/33/13/601233313.db2.gz XMPDZSQWMQOYMF-UHFFFAOYSA-N -2 2 361.282 0.745 20 0 FCADLL Cn1nc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1C(=O)[O-] ZINC000776425668 668260748 /nfs/dbraw/zinc/26/07/48/668260748.db2.gz DQVZUJDWLNCJPB-UHFFFAOYSA-N -2 2 355.328 0.383 20 0 FCADLL CN(C(N)=O)c1cccc(NS(=O)(=O)c2ccc(-c3nn[nH]n3)nc2)c1 ZINC001578955804 1276499999 /nfs/dbraw/zinc/49/99/99/1276499999.db2.gz PGXDRHARSUXJHR-UHFFFAOYSA-N -2 2 374.386 0.577 20 0 FCADLL COc1ccc(S(=O)(=O)Nc2ccn(CC(=O)[O-])n2)cc1CC(=O)[O-] ZINC001607290071 1288695869 /nfs/dbraw/zinc/69/58/69/1288695869.db2.gz ZQQFLGYZMYYKIC-UHFFFAOYSA-N -2 2 369.355 0.404 20 0 FCADLL O=C([O-])C[C@H](C(=O)Oc1[nH]c(=O)nc2cccc(Cl)c21)[C@H](O)C(=O)[O-] ZINC001230884244 857351143 /nfs/dbraw/zinc/35/11/43/857351143.db2.gz DYTVUKLQFORXAF-RRAGMBSWSA-N -2 2 370.701 0.431 20 0 FCADLL COc1ccc(CC(=O)[O-])cc1S(=O)(=O)Nc1cnn(C)c1C(=O)[O-] ZINC000539842126 490797893 /nfs/dbraw/zinc/79/78/93/490797893.db2.gz VTAGFIIQZCLZPF-UHFFFAOYSA-N -2 2 369.355 0.555 20 0 FCADLL O=C([O-])COc1ccc(S(=O)(=O)Nc2ccn(CC(=O)[O-])n2)cc1 ZINC000739826895 599739497 /nfs/dbraw/zinc/73/94/97/599739497.db2.gz YHBQJQKMPHNRIS-UHFFFAOYSA-N -2 2 355.328 0.232 20 0 FCADLL Cc1cc(F)cc(C(=O)[O-])c1NS(=O)(=O)c1cnn(CC(=O)[O-])c1 ZINC000832887487 600679436 /nfs/dbraw/zinc/67/94/36/600679436.db2.gz GFATZNRXDDPYJM-UHFFFAOYSA-N -2 2 357.319 0.914 20 0 FCADLL O=C([O-])Cn1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(F)c2F)cn1 ZINC001602163550 1286952614 /nfs/dbraw/zinc/95/26/14/1286952614.db2.gz JBNVBRMRNDHRCN-UHFFFAOYSA-N -2 2 361.282 0.745 20 0 FCADLL COc1ccc(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)c(C(=O)[O-])c1 ZINC001607277193 1288692251 /nfs/dbraw/zinc/69/22/51/1288692251.db2.gz YKCXIDZWAODMGN-UHFFFAOYSA-N -2 2 355.328 0.475 20 0 FCADLL CC(=O)Nc1ncc(S(=O)(=O)NCCNC(=O)C(F)(F)F)s1 ZINC001260708128 858416973 /nfs/dbraw/zinc/41/69/73/858416973.db2.gz KADCFCCIHHOCGZ-UHFFFAOYSA-N -2 2 360.339 0.058 20 0 FCADLL CCc1nc(S(=O)(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cn1CC1CC1 ZINC000663289879 493582037 /nfs/dbraw/zinc/58/20/37/493582037.db2.gz YAVWRSWGHWBDII-LBPRGKRZSA-N -2 2 367.431 0.553 20 0 FCADLL O=C(c1ccc2ccc(O)cc2c1O)N1CCC(O)(c2nn[nH]n2)CC1 ZINC001633895429 1282282181 /nfs/dbraw/zinc/28/21/81/1282282181.db2.gz CXGPZIUZVVIBOL-UHFFFAOYSA-N -2 2 355.354 0.888 20 0 FCADLL O=C([O-])C[C@H](C(=O)Oc1[nH]c(=O)nc2cccc(Cl)c21)[C@@H](O)C(=O)[O-] ZINC001230884245 857350790 /nfs/dbraw/zinc/35/07/90/857350790.db2.gz DYTVUKLQFORXAF-XUOSJQGZSA-N -2 2 370.701 0.431 20 0 FCADLL O=C(Nc1cccc(-c2nn[nH]n2)c1)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000506087814 490849932 /nfs/dbraw/zinc/84/99/32/490849932.db2.gz STKHDESLHTUXTI-UHFFFAOYSA-N -2 2 350.298 0.868 20 0 FCADLL O=C([O-])Cn1cc(S(=O)(=O)Nc2cc(F)c(F)cc2C(=O)[O-])cn1 ZINC000833274558 600680641 /nfs/dbraw/zinc/68/06/41/600680641.db2.gz DDXPWVBNVCSRNS-UHFFFAOYSA-N -2 2 361.282 0.745 20 0 FCADLL O=C(Cn1cnc(-c2nn[nH]n2)n1)Nc1ccc(-c2cc(=O)[nH][nH]2)cc1 ZINC000826425915 948275638 /nfs/dbraw/zinc/27/56/38/948275638.db2.gz ZWMRYNIIAJVFSX-UHFFFAOYSA-N -2 2 352.318 0.193 20 0 FCADLL C[NH+](C)C[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C(=O)[O-])no1 ZINC001598200877 990818533 /nfs/dbraw/zinc/81/85/33/990818533.db2.gz TZXKZGOTHUPQRY-LBPRGKRZSA-N -2 2 353.400 0.824 20 0 FCADLL Cn1cc(NS(=O)(=O)c2ccc(-c3nn[nH]n3)o2)cc(Cl)c1=O ZINC001609479585 1289172700 /nfs/dbraw/zinc/17/27/00/1289172700.db2.gz BBXPOBRDWSYHDZ-UHFFFAOYSA-N -2 2 356.751 0.613 20 0 FCADLL C[N@H+](CCNS(=O)(=O)N=[S@@](C)(=O)C1CCCCC1)CC(=O)[O-] ZINC001598495670 992356202 /nfs/dbraw/zinc/35/62/02/992356202.db2.gz OAFJKKYFZOEBLN-NRFANRHFSA-N -2 2 355.482 0.268 20 0 FCADLL O=C([O-])Cn1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc3c2CCC3)cn1 ZINC000739912000 600531397 /nfs/dbraw/zinc/53/13/97/600531397.db2.gz ULJBNFOCOCEXJY-UHFFFAOYSA-N -2 2 365.367 0.955 20 0 FCADLL CCc1ccc(C(=O)[O-])cc1S(=O)(=O)N[N-]C(=O)c1cnccn1 ZINC000055579883 666543492 /nfs/dbraw/zinc/54/34/92/666543492.db2.gz HVZWYFZJNOEZHV-UHFFFAOYSA-N -2 2 350.356 0.361 20 0 FCADLL COc1cc(-c2nn[nH]n2)ccc1S(=O)(=O)Nc1ncn(C(C)C)n1 ZINC001591506989 1284693094 /nfs/dbraw/zinc/69/30/94/1284693094.db2.gz UHGQATAZMLZDIG-UHFFFAOYSA-N -2 2 364.391 0.849 20 0 FCADLL O=C(Oc1[nH]c(=O)nc2cccc(Cl)c21)[C@H](O)COP(=O)([O-])[O-] ZINC001230885080 857350932 /nfs/dbraw/zinc/35/09/32/857350932.db2.gz IQOYKVQSEQDAAX-SSDOTTSWSA-N -2 2 364.634 0.364 20 0 FCADLL O=C([O-])[C@]12CN(CC3=Nc4ccccc4S(=O)(=O)N3)C[C@H]1COCC2 ZINC001332675964 873612416 /nfs/dbraw/zinc/61/24/16/873612416.db2.gz MFXRVYVNUKTJDJ-MEDUHNTESA-N -2 2 365.411 0.432 20 0 FCADLL Cn1ncc(NS(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c1C(=O)[O-] ZINC000536685554 490606388 /nfs/dbraw/zinc/60/63/88/490606388.db2.gz YSFOLYAIYJUENU-UHFFFAOYSA-N -2 2 353.356 0.936 20 0 FCADLL O=C([O-])CCc1ccc(S(=O)(=O)Nc2cnn(CC(=O)[O-])c2)cc1 ZINC000739765731 600529581 /nfs/dbraw/zinc/52/95/81/600529581.db2.gz FEWWYGDIVSHTOI-UHFFFAOYSA-N -2 2 353.356 0.786 20 0 FCADLL COC(=O)[C@H](CCC(=O)[O-])NC(=O)c1ccccc1O[P@@](=O)([O-])O ZINC001189900101 851838980 /nfs/dbraw/zinc/83/89/80/851838980.db2.gz PWCKXMIFTYTUTJ-VIFPVBQESA-N -2 2 361.243 0.294 20 0 FCADLL COC(=O)[C@H](CCC(=O)[O-])NC(=O)c1ccccc1O[P@](=O)([O-])O ZINC001189900101 851838983 /nfs/dbraw/zinc/83/89/83/851838983.db2.gz PWCKXMIFTYTUTJ-VIFPVBQESA-N -2 2 361.243 0.294 20 0 FCADLL Cc1cc(C(=O)NC[C@H](c2ccco2)[NH+](C)C)[nH]c2nc(=O)[n-]c(=O)c1-2 ZINC000154562423 488744768 /nfs/dbraw/zinc/74/47/68/488744768.db2.gz VMDRFZCSHMSMHC-LLVKDONJSA-N -2 2 357.370 0.958 20 0 FCADLL CCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2c[nH+]c[nH]2)c(OC)c1 ZINC000562495752 491169785 /nfs/dbraw/zinc/16/97/85/491169785.db2.gz ZDDYZXTWGYMZIT-UHFFFAOYSA-N -2 2 360.417 0.981 20 0 FCADLL Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)Nc1cc(C(=O)[O-])n(C)n1 ZINC000776426418 668260831 /nfs/dbraw/zinc/26/08/31/668260831.db2.gz KOUFDAUCSKKKNG-UHFFFAOYSA-N -2 2 355.328 0.631 20 0 FCADLL C[N@H+](CCNS(=O)(=O)N=[S@](C)(=O)C1CCCCC1)CC(=O)[O-] ZINC001598495672 992356141 /nfs/dbraw/zinc/35/61/41/992356141.db2.gz OAFJKKYFZOEBLN-OAQYLSRUSA-N -2 2 355.482 0.268 20 0 FCADLL CC(C)OCCS(=O)(=O)NCC(=O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000477423457 489963992 /nfs/dbraw/zinc/96/39/92/489963992.db2.gz MVQDXECKHJBMBT-UHFFFAOYSA-N -2 2 364.493 0.540 20 0 FCADLL COc1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)nn1C ZINC000548478006 547375774 /nfs/dbraw/zinc/37/57/74/547375774.db2.gz FTLHXABXPJGEFA-UHFFFAOYSA-N -2 2 355.328 0.626 20 0 FCADLL Cc1c(NS(=O)(=O)c2ccc(C(=O)[O-])c(F)c2)cnn1CC(=O)[O-] ZINC001600055042 1286433257 /nfs/dbraw/zinc/43/32/57/1286433257.db2.gz WPAOKNNECFPJRU-UHFFFAOYSA-N -2 2 357.319 0.914 20 0 FCADLL COCCn1cc(S(=O)(=O)Nc2ccc(C(=O)[O-])c(C(=O)[O-])c2)cn1 ZINC000547546041 490312692 /nfs/dbraw/zinc/31/26/92/490312692.db2.gz ZOFMPJMIWNPKMX-UHFFFAOYSA-N -2 2 369.355 0.727 20 0 FCADLL O=C([O-])COc1ccc(S(=O)(=O)Nc2cnn(CC(=O)[O-])c2)cc1F ZINC000739826268 600529890 /nfs/dbraw/zinc/52/98/90/600529890.db2.gz MWJIOLLFXYKMHW-UHFFFAOYSA-N -2 2 373.318 0.371 20 0 FCADLL O=C([O-])Cn1cc(S(=O)(=O)Nc2cc(F)c(C(=O)[O-])c(F)c2)cn1 ZINC000833274826 600687368 /nfs/dbraw/zinc/68/73/68/600687368.db2.gz IXCZAIPTUUDTBF-UHFFFAOYSA-N -2 2 361.282 0.745 20 0 FCADLL C[N@H+]1CCN(C(=O)c2ccc(-n3[nH]c(CC(=O)[O-])cc3=O)cc2)C(C)(C)C1 ZINC001598610260 993755964 /nfs/dbraw/zinc/75/59/64/993755964.db2.gz JWFGVVGEANYZKE-UHFFFAOYSA-N -2 2 372.425 0.959 20 0 FCADLL CC(C)c1ccc(C(=O)[O-])cc1S(=O)(=O)N[N-]C(=O)c1cnccn1 ZINC000055579878 666543381 /nfs/dbraw/zinc/54/33/81/666543381.db2.gz GLPZYGZQKAKGGA-UHFFFAOYSA-N -2 2 364.383 0.922 20 0 FCADLL O=C([O-])Cn1cc(S(=O)(=O)Nc2ccc3c(C(=O)[O-])c[nH]c3c2)cn1 ZINC000833274335 600682214 /nfs/dbraw/zinc/68/22/14/600682214.db2.gz ZWADXOTYUSYAMJ-UHFFFAOYSA-N -2 2 364.339 0.948 20 0 FCADLL O=C([O-])C[C@@H](O)C(=O)Oc1cc(O)ccc1C(=O)c1ccc(O)cc1[O-] ZINC001228119001 1225895822 /nfs/dbraw/zinc/89/58/22/1225895822.db2.gz ALMLNEKHDUXBOK-CYBMUJFWSA-N -2 2 362.290 0.775 20 0 FCADLL O=C([O-])C[C@@H](C[N-]S(=O)(=O)c1ccc(-c2nn[nH]n2)o1)C(F)F ZINC001593276492 1286059670 /nfs/dbraw/zinc/05/96/70/1286059670.db2.gz KYDSTDJGLIQIHZ-YFKPBYRVSA-N -2 2 351.291 0.094 20 0 FCADLL O=C(c1ccc(Br)cc1O)N1CCOC[C@H]1c1nn[nH]n1 ZINC001631568933 1290739154 /nfs/dbraw/zinc/73/91/54/1290739154.db2.gz YLDZCQLHWMXPGX-VIFPVBQESA-N -2 2 354.164 0.882 20 0 FCADLL O=C(c1ccc(Br)cc1O)N1CCOC[C@H]1c1nn[n-]n1 ZINC001631568933 1290739159 /nfs/dbraw/zinc/73/91/59/1290739159.db2.gz YLDZCQLHWMXPGX-VIFPVBQESA-N -2 2 354.164 0.882 20 0 FCADLL O=C([O-])C[C@@H](C(=O)Oc1[nH]c(=O)nc2cccc(Cl)c21)[C@@H](O)C(=O)[O-] ZINC001230884243 857351020 /nfs/dbraw/zinc/35/10/20/857351020.db2.gz DYTVUKLQFORXAF-GPXNAGAYSA-N -2 2 370.701 0.431 20 0 FCADLL Cc1cc(C(=O)N[C@H]2CCC[N@H+](CCCO)C2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000296434858 214350365 /nfs/dbraw/zinc/35/03/65/214350365.db2.gz MWCLUWHQHGYFOG-NSHDSACASA-N -2 2 361.402 0.321 20 0 FCADLL Cc1c(F)cc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(CC(=O)[O-])c1 ZINC000738291566 600530698 /nfs/dbraw/zinc/53/06/98/600530698.db2.gz VNHVQBYXRDBWHA-UHFFFAOYSA-N -2 2 357.319 0.914 20 0 FCADLL O=C([O-])C[C@H](O)C(=O)Oc1cc(O)ccc1C(=O)c1ccc(O)cc1[O-] ZINC001228119002 1225895643 /nfs/dbraw/zinc/89/56/43/1225895643.db2.gz ALMLNEKHDUXBOK-ZDUSSCGKSA-N -2 2 362.290 0.775 20 0 FCADLL Cc1c(NS(=O)(=O)c2cc(F)cc(C(=O)[O-])c2)cnn1CC(=O)[O-] ZINC001600055629 1286433909 /nfs/dbraw/zinc/43/39/09/1286433909.db2.gz ZBEGFMBGJIXDEN-UHFFFAOYSA-N -2 2 357.319 0.914 20 0 FCADLL COc1cc(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])ccc1C(=O)[O-] ZINC001610308835 1289457631 /nfs/dbraw/zinc/45/76/31/1289457631.db2.gz ZVUHPDMCDLBLIH-UHFFFAOYSA-N -2 2 355.328 0.626 20 0 FCADLL O=C(Oc1[nH]c(=O)nc2c3ccccc3oc21)[C@H](O)COP(=O)([O-])[O-] ZINC001230662508 857346141 /nfs/dbraw/zinc/34/61/41/857346141.db2.gz DUMQIBNAEZEACL-SSDOTTSWSA-N -2 2 370.210 0.457 20 0 FCADLL COc1cc(C)c(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)c(C(=O)[O-])c1 ZINC001599392085 997055861 /nfs/dbraw/zinc/05/58/61/997055861.db2.gz PMZZYNCPXZDNOD-UHFFFAOYSA-N -2 2 369.355 0.784 20 0 FCADLL Cc1cc(C(=O)N[C@@H]2CCC[N@H+](CCCO)C2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000296434841 214349853 /nfs/dbraw/zinc/34/98/53/214349853.db2.gz MWCLUWHQHGYFOG-LLVKDONJSA-N -2 2 361.402 0.321 20 0 FCADLL CC[N@H+](CCO)Cc1nc(=O)c2c(CC(=O)[O-])c(C(=O)OC)sc2[nH]1 ZINC000829713524 601582098 /nfs/dbraw/zinc/58/20/98/601582098.db2.gz JFVUDGUILXJASF-UHFFFAOYSA-N -2 2 369.399 0.213 20 0 FCADLL O=C([O-])c1cc2c(c(S(=O)(=O)N[N-]C(=O)c3cnccn3)c1)CCC2 ZINC000055579886 666543443 /nfs/dbraw/zinc/54/34/43/666543443.db2.gz QBFNGTQANAWSLV-UHFFFAOYSA-N -2 2 362.367 0.287 20 0 FCADLL CC(C)S(=O)(=O)c1ccc(C(=O)NCc2nc(O)cc(=O)[nH]2)cc1 ZINC001630646211 1290685013 /nfs/dbraw/zinc/68/50/13/1290685013.db2.gz BYZVKGFQYDWHFW-UHFFFAOYSA-N -2 2 351.384 1.000 20 0 FCADLL O=C(c1ccc(Br)cc1O)N1CCOC[C@@H]1c1nn[nH]n1 ZINC001631568932 1290739105 /nfs/dbraw/zinc/73/91/05/1290739105.db2.gz YLDZCQLHWMXPGX-SECBINFHSA-N -2 2 354.164 0.882 20 0 FCADLL O=C(c1ccc(Br)cc1O)N1CCOC[C@@H]1c1nn[n-]n1 ZINC001631568932 1290739110 /nfs/dbraw/zinc/73/91/10/1290739110.db2.gz YLDZCQLHWMXPGX-SECBINFHSA-N -2 2 354.164 0.882 20 0 FCADLL O=S(=O)(NCCNS(=O)(=O)c1cccs1)NCC(F)(F)F ZINC000443024287 248303169 /nfs/dbraw/zinc/30/31/69/248303169.db2.gz IAEPFQXNMISNGE-UHFFFAOYSA-N -2 2 367.396 0.013 20 0 FCADLL COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(C)c1C(=O)[O-] ZINC000539841752 490797767 /nfs/dbraw/zinc/79/77/67/490797767.db2.gz HMLJPSGRKTUBGN-UHFFFAOYSA-N -2 2 355.328 0.626 20 0 FCADLL CC(C)S(=O)(=O)c1ccccc1C(=O)NCC1=NC(=O)CC(=O)N1 ZINC001557703164 1268969282 /nfs/dbraw/zinc/96/92/82/1268969282.db2.gz JRNGERPDVWBIQH-UHFFFAOYSA-N -2 2 351.384 1.000 20 0 FCADLL C[NH+](C)C[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C(=O)[O-])no1 ZINC001598200876 990818794 /nfs/dbraw/zinc/81/87/94/990818794.db2.gz TZXKZGOTHUPQRY-GFCCVEGCSA-N -2 2 353.400 0.824 20 0 FCADLL COc1cc(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)ccc1C(=O)[O-] ZINC001599445769 998006037 /nfs/dbraw/zinc/00/60/37/998006037.db2.gz ZZBNIEJDHRSBTO-UHFFFAOYSA-N -2 2 355.328 0.475 20 0 FCADLL Cc1cc(O)c(C(=O)[O-])cc1S(=O)(=O)Nc1ccn(CC(=O)[O-])n1 ZINC000738464054 599739285 /nfs/dbraw/zinc/73/92/85/599739285.db2.gz YXYDEDKDIVSMTI-UHFFFAOYSA-N -2 2 355.328 0.481 20 0 FCADLL Cc1cc(S(=O)(=O)Nc2cc(C(=O)[O-])n(C)n2)ccc1OCC(=O)[O-] ZINC000788130998 667975494 /nfs/dbraw/zinc/97/54/94/667975494.db2.gz LNDYSTXWDUEGSR-UHFFFAOYSA-N -2 2 369.355 0.691 20 0 FCADLL CCOc1ccc(S(=O)(=O)Nc2ccn(CC(=O)[O-])n2)cc1C(=O)[O-] ZINC000737211263 599747582 /nfs/dbraw/zinc/74/75/82/599747582.db2.gz ZFBVYPWABLVMOW-UHFFFAOYSA-N -2 2 369.355 0.865 20 0 FCADLL CC(C)(C)OC(=O)[C@H](CCC(=O)[O-])NS(=O)(=O)CCn1cc[nH+]c1 ZINC001603499289 1287392326 /nfs/dbraw/zinc/39/23/26/1287392326.db2.gz HIZDJPKFBHOGFT-NSHDSACASA-N -2 2 361.420 0.378 20 0 FCADLL O=C([O-])C[C@H](C[N-]S(=O)(=O)c1ccc(-c2nn[nH]n2)o1)C(F)F ZINC001593276491 1286059278 /nfs/dbraw/zinc/05/92/78/1286059278.db2.gz KYDSTDJGLIQIHZ-RXMQYKEDSA-N -2 2 351.291 0.094 20 0 FCADLL O=P([O-])([O-])OCCNc1ccc(S(=O)(=O)Nc2ccccn2)cn1 ZINC001168589742 850590769 /nfs/dbraw/zinc/59/07/69/850590769.db2.gz NSXXQOYSIHFZPT-UHFFFAOYSA-N -2 2 374.315 0.799 20 0 FCADLL Cn1ncc(NS(=O)(=O)c2ccc(OCC(=O)[O-])c(F)c2)c1C(=O)[O-] ZINC000536994300 490632804 /nfs/dbraw/zinc/63/28/04/490632804.db2.gz PFWIZJZEUFNWGF-UHFFFAOYSA-N -2 2 373.318 0.522 20 0 FCADLL O=C([O-])Cn1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cn1 ZINC000739911623 600530460 /nfs/dbraw/zinc/53/04/60/600530460.db2.gz HJKUCUXHZSQYQK-UHFFFAOYSA-N -3 2 369.311 0.165 20 0 FCADLL O=C([O-])c1csc(S(=O)(=O)Nc2ccc(-n3nn[n-]c3=O)cc2)c1 ZINC000477519950 489970873 /nfs/dbraw/zinc/97/08/73/489970873.db2.gz BBZFUTSJHHFXMJ-UHFFFAOYSA-N -2 2 367.368 0.928 20 0 FCADLL O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)Nc2cnn(CCO)c2)c1 ZINC000619956418 492284386 /nfs/dbraw/zinc/28/43/86/492284386.db2.gz FTVBFKYOIBVWTN-UHFFFAOYSA-N -2 2 355.328 0.073 20 0 FCADLL Cn1ncc(NS(=O)(=O)c2cc(C(=O)[O-])cc(F)c2F)c1C(=O)[O-] ZINC000774623376 668163062 /nfs/dbraw/zinc/16/30/62/668163062.db2.gz ZLJRXLUNZNDLOB-UHFFFAOYSA-N -2 2 361.282 0.896 20 0 FCADLL O=C(Oc1[nH]c(=O)nc2ccc(Cl)cc21)[C@H](O)COP(=O)([O-])[O-] ZINC001228911103 857238028 /nfs/dbraw/zinc/23/80/28/857238028.db2.gz AJKATVQKPJEAHA-MRVPVSSYSA-N -2 2 364.634 0.364 20 0 FCADLL O=C([O-])C[C@@H](C(=O)Oc1[nH]c(=O)nc2cccc(Cl)c21)[C@H](O)C(=O)[O-] ZINC001230884225 857350614 /nfs/dbraw/zinc/35/06/14/857350614.db2.gz DYTVUKLQFORXAF-FWOIEVBISA-N -2 2 370.701 0.431 20 0 FCADLL COCCn1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)n1 ZINC000509599104 490442119 /nfs/dbraw/zinc/44/21/19/490442119.db2.gz FOCQKPUAMWUCHH-UHFFFAOYSA-N -2 2 369.355 0.727 20 0 FCADLL Cc1cc(C(=O)N2CCN(c3[nH]cc[nH+]3)CC2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000566446415 491444170 /nfs/dbraw/zinc/44/41/70/491444170.db2.gz BODIOUORKYAQBX-UHFFFAOYSA-N -2 2 355.358 0.430 20 0 FCADLL COCCn1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cn1 ZINC000614836317 492059051 /nfs/dbraw/zinc/05/90/51/492059051.db2.gz CHFIZUJYAMVLLV-UHFFFAOYSA-N -2 2 369.355 0.727 20 0 FCADLL Cc1cc(C)c(S(=O)(=O)N[N-]C(=O)c2cnccn2)cc1C(=O)[O-] ZINC000055579910 666543498 /nfs/dbraw/zinc/54/34/98/666543498.db2.gz IMQMLXKJBUBEJU-UHFFFAOYSA-N -2 2 350.356 0.415 20 0 FCADLL CCOC(=O)c1c[nH]c(NC(=O)c2cc(S(=O)(=O)[O-])ccc2[O-])n1 ZINC001148915534 849620614 /nfs/dbraw/zinc/62/06/14/849620614.db2.gz RQNFVKNGIHQBEK-UHFFFAOYSA-N -2 2 355.328 0.791 20 0 FCADLL O=C(Oc1[nH]c(=O)nc2cc(Cl)ccc21)[C@H](O)COP(=O)([O-])[O-] ZINC001227989681 857187755 /nfs/dbraw/zinc/18/77/55/857187755.db2.gz SUYPDMYNTZQMKI-MRVPVSSYSA-N -2 2 364.634 0.364 20 0 FCADLL O=C([O-])CCOc1ccc(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)cc1 ZINC000833238902 600682758 /nfs/dbraw/zinc/68/27/58/600682758.db2.gz JSAMUFVWRAGQRR-UHFFFAOYSA-N -2 2 369.355 0.622 20 0 FCADLL Cn1ncc(NS(=O)(=O)c2cc(F)c(F)c(C(=O)[O-])c2)c1C(=O)[O-] ZINC000774622299 668163134 /nfs/dbraw/zinc/16/31/34/668163134.db2.gz QAWNQAJCYBSIIA-UHFFFAOYSA-N -2 2 361.282 0.896 20 0 FCADLL Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])c1 ZINC000538094625 490710429 /nfs/dbraw/zinc/71/04/29/490710429.db2.gz ANIICCGJDNHKEH-UHFFFAOYSA-N -2 2 355.328 0.631 20 0 FCADLL COc1ccc(C(=O)[O-])c(NS(=O)(=O)c2cnn(CC(=O)[O-])c2)c1 ZINC000832182747 600678254 /nfs/dbraw/zinc/67/82/54/600678254.db2.gz LOUYLOPNYRKGSC-UHFFFAOYSA-N -2 2 355.328 0.475 20 0 FCADLL Cc1c(NS(=O)(=O)c2ccc(CC(=O)[O-])cc2)cnn1CC(=O)[O-] ZINC001600055183 1286433883 /nfs/dbraw/zinc/43/38/83/1286433883.db2.gz ZNDQREXJEGVXPH-UHFFFAOYSA-N -2 2 353.356 0.704 20 0 FCADLL