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-])c1ccc2c([C@@H](C(=O)[O-])N3CCOCC3)cn(Cc3ccccc3)c2c1 ZINC000036358017 205013991 /nfs/dbraw/zinc/01/39/91/205013991.db2.gz BHDXVSGXTCCJLC-FQEVSTJZSA-N -2 0 394.427 2.846 50 0 GFAARL Cc1cn(-c2ccccc2)nc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000078938679 205378092 /nfs/dbraw/zinc/37/80/92/205378092.db2.gz NPTZKGXVHUDNSC-UHFFFAOYSA-N -2 0 375.381 2.819 50 0 GFAARL O=C([O-])Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)[O-])c3)n2)cc1 ZINC000170621820 205695922 /nfs/dbraw/zinc/69/59/22/205695922.db2.gz QHKDSLZGYPEIJY-UHFFFAOYSA-N -2 0 380.360 2.995 50 0 GFAARL Cc1cc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(C)c2)nn1CC(F)(F)F ZINC000416944261 563863363 /nfs/dbraw/zinc/86/33/63/563863363.db2.gz BGPFMSAVGPCUSK-UHFFFAOYSA-N -2 0 377.344 2.561 50 0 GFAARL CCOc1cc(/C=C2\NC(=O)[N-]C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000002992746 570323987 /nfs/dbraw/zinc/32/39/87/570323987.db2.gz MZVADKMZIYEOBN-DHDCSXOGSA-N -2 0 382.372 2.543 50 0 GFAARL CCN(CC)c1ncc([N-]S(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-] ZINC000035397668 570349046 /nfs/dbraw/zinc/34/90/46/570349046.db2.gz ACNCCWKEGWAOFR-UHFFFAOYSA-N -2 0 385.392 2.705 50 0 GFAARL O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Cl)s2)cnc1N1CCCC1 ZINC000035397456 570349089 /nfs/dbraw/zinc/34/90/89/570349089.db2.gz NIBGUCYBYBOTSX-UHFFFAOYSA-N -2 0 387.870 2.896 50 0 GFAARL CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1 ZINC000023990470 570376664 /nfs/dbraw/zinc/37/66/64/570376664.db2.gz YOQPGHXRUIHWMG-LLVKDONJSA-N -2 0 394.424 2.853 50 0 GFAARL Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CC(=O)NCCCCCC(=O)[O-] ZINC000002118257 570952793 /nfs/dbraw/zinc/95/27/93/570952793.db2.gz HLAOJUXNPHZMLA-UHFFFAOYSA-N -2 0 381.812 2.764 50 0 GFAARL O=C(COc1ccccc1P(=O)([O-])[O-])Nc1ccc(Cl)c(Cl)c1 ZINC000009419562 204309516 /nfs/dbraw/zinc/30/95/16/204309516.db2.gz CBEOEFCTNXDJND-UHFFFAOYSA-N -2 0 376.132 2.814 50 0 GFAARL O=C([O-])/C=C/C(=O)Nc1ccccc1-c1ccccc1NC(=O)/C=C\C(=O)[O-] ZINC000033339309 206098524 /nfs/dbraw/zinc/09/85/24/206098524.db2.gz MJBKJMRZCXDVGX-DSOJMZEYSA-N -2 0 380.356 2.512 50 0 GFAARL Cc1ccnn1-c1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2F)c1 ZINC000078938586 570510034 /nfs/dbraw/zinc/51/00/34/570510034.db2.gz CPULVPILHJUXIT-UHFFFAOYSA-N -2 0 375.381 2.819 50 0 GFAARL COc1cc([N-]S(=O)(=O)c2ccc(F)c(F)c2F)c(C(=O)[O-])cc1OC ZINC000013263163 570752104 /nfs/dbraw/zinc/75/21/04/570752104.db2.gz ZMAQJKVSRPRVCV-UHFFFAOYSA-N -2 0 391.323 2.620 50 0 GFAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(NC(=O)C(C)C)c1 ZINC000046071221 205102854 /nfs/dbraw/zinc/10/28/54/205102854.db2.gz KKUMJHUVGWHWGN-UHFFFAOYSA-N -2 0 392.433 2.789 50 0 GFAARL O=C([O-])CCC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)CCC(=O)[O-])ccc1-2 ZINC000005186597 204118310 /nfs/dbraw/zinc/11/83/10/204118310.db2.gz OGEHRJGGAPTCDE-UHFFFAOYSA-N -2 0 396.399 2.864 50 0 GFAARL CCOc1ccc(F)c(C(=O)[O-])c1[N-]S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000072301055 205320608 /nfs/dbraw/zinc/32/06/08/205320608.db2.gz LQYDAYYRCLIZKM-UHFFFAOYSA-N -2 0 399.396 2.741 50 0 GFAARL CN(C)C(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000031776856 206089745 /nfs/dbraw/zinc/08/97/45/206089745.db2.gz SSDKTWNORFYEFI-UHFFFAOYSA-N -2 0 382.825 2.541 50 0 GFAARL COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1N(C)C ZINC000032971227 551132460 /nfs/dbraw/zinc/13/24/60/551132460.db2.gz ACZSVIWUXYGYLP-UHFFFAOYSA-N -2 0 384.841 2.914 50 0 GFAARL CCC(Nc1cccc(C(=O)[O-])c1)=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000008970067 204294087 /nfs/dbraw/zinc/29/40/87/204294087.db2.gz WKZUVVBGIOWLGP-FOCLMDBBSA-N -2 0 379.372 2.744 50 0 GFAARL Cc1nc2ccc(C(=O)c3cc(Cl)ccc3[O-])cn2c(=O)c1CCC(=O)[O-] ZINC000014157791 204525630 /nfs/dbraw/zinc/52/56/30/204525630.db2.gz VWXZFFTWVIDATI-UHFFFAOYSA-N -2 0 386.791 2.610 50 0 GFAARL O=C([O-])c1ccc(Oc2ccc(NC(=O)c3nccnc3C(=O)[O-])cc2)cc1 ZINC000072401316 205344245 /nfs/dbraw/zinc/34/42/45/205344245.db2.gz RXWSQSMCHDNYPG-UHFFFAOYSA-N -2 0 379.328 2.918 50 0 GFAARL COc1cc(OC)c([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)cc1Cl ZINC000015244314 551111066 /nfs/dbraw/zinc/11/10/66/551111066.db2.gz DKMGSCHIJRZXSA-UHFFFAOYSA-N -2 0 377.827 2.918 50 0 GFAARL Cc1ccc(S(=O)(=O)N(CCCC(=O)[O-])c2ccccc2C(=O)[O-])cc1 ZINC000003051389 570327385 /nfs/dbraw/zinc/32/73/85/570327385.db2.gz JIQUXDGNPHWHEP-UHFFFAOYSA-N -2 0 377.418 2.753 50 0 GFAARL Cc1c(O)ccc2c(C)c(CCC(=O)N[C@@H](C(=O)[O-])c3ccccc3)c(=O)oc12 ZINC000002107340 570948758 /nfs/dbraw/zinc/94/87/58/570948758.db2.gz VGKHXNSUOACOBC-LJQANCHMSA-N -2 0 395.411 2.990 50 0 GFAARL COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc3c2CCC3)c(OC)c1 ZINC000055558159 205149573 /nfs/dbraw/zinc/14/95/73/205149573.db2.gz GALWQUNXCXGVAS-UHFFFAOYSA-N -2 0 377.418 2.692 50 0 GFAARL Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCCC2)c(C)c1 ZINC000064843892 205197842 /nfs/dbraw/zinc/19/78/42/205197842.db2.gz IZTQFKNMYRYOFQ-UHFFFAOYSA-N -2 0 375.450 2.798 50 0 GFAARL Cc1cccc([N-]S(=O)(=O)c2cnn(-c3ccccc3F)c2)c1C(=O)[O-] ZINC000078877907 205375680 /nfs/dbraw/zinc/37/56/80/205375680.db2.gz DVGPKBNJXCDETF-UHFFFAOYSA-N -2 0 375.381 2.819 50 0 GFAARL CCc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cnn(CC(F)(F)F)c1 ZINC000078815068 205376028 /nfs/dbraw/zinc/37/60/28/205376028.db2.gz FHVSQIUVSFDFKH-UHFFFAOYSA-N -2 0 377.344 2.507 50 0 GFAARL COc1cc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c(OC)cc1Cl ZINC000007387472 551100534 /nfs/dbraw/zinc/10/05/34/551100534.db2.gz NORRRHGVRRMSSQ-UHFFFAOYSA-N -2 0 389.788 2.995 50 0 GFAARL COc1cc(OC)cc(-n2[nH][n-]c3c(=O)n(-c4ccc5c(c4)CCC5)c(=O)c2=3)c1 ZINC000101262589 570818012 /nfs/dbraw/zinc/81/80/12/570818012.db2.gz SPRBHJYLYALAMD-MOPGFXCFSA-N -2 0 392.415 2.690 50 0 GFAARL Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cnn(-c2ccccc2Cl)c1 ZINC000084028434 570991174 /nfs/dbraw/zinc/99/11/74/570991174.db2.gz PKIWKXOZFSJAPO-UHFFFAOYSA-N -2 0 381.797 2.926 50 0 GFAARL O=C(COc1ccccc1P(=O)([O-])[O-])Nc1cccc(C(F)(F)F)c1 ZINC000009305945 204305942 /nfs/dbraw/zinc/30/59/42/204305942.db2.gz DQWLOEBUOMVYPR-UHFFFAOYSA-N -2 0 375.239 2.526 50 0 in-vitro GFAARL COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(N2CCCC2)c(F)c1 ZINC000048382878 205122567 /nfs/dbraw/zinc/12/25/67/205122567.db2.gz JVEMZQQDBHMFJK-UHFFFAOYSA-N -2 0 394.424 2.934 50 0 GFAARL CCC[C@@H](NC(=O)CCc1c(C)c2cc(Cl)c([O-])cc2oc1=O)C(=O)[O-] ZINC000002120005 570953805 /nfs/dbraw/zinc/95/38/05/570953805.db2.gz IHJUNEHFYGFVBE-CYBMUJFWSA-N -2 0 381.812 2.763 50 0 GFAARL Cc1cc(NS(=O)(=O)c2cc(F)c(Cl)c(C(=O)[O-])c2)ccc1C(=O)[O-] ZINC000084090017 570997480 /nfs/dbraw/zinc/99/74/80/570997480.db2.gz OSKGKBYELVMFJN-UHFFFAOYSA-N -2 0 387.772 2.985 50 0 GFAARL O=C([O-])c1cccc(OCCOCCOCCOc2cccc(C(=O)[O-])c2)c1 ZINC000003844451 204020272 /nfs/dbraw/zinc/02/02/72/204020272.db2.gz OSFCCZLHAZSOLG-UHFFFAOYSA-N -2 0 390.388 2.574 50 0 GFAARL Cc1cc(C(=O)N2c3ccccc3CC[C@@H]2C(C)C)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000127788653 136192515 /nfs/dbraw/zinc/19/25/15/136192515.db2.gz XLPGUBNQRRZMDU-OAHLLOKOSA-N -2 0 378.432 2.950 50 0 GFAARL COc1cc(Br)ccc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000041091795 570537086 /nfs/dbraw/zinc/53/70/86/570537086.db2.gz MAJISEXJYQDKHZ-UHFFFAOYSA-N -2 0 386.223 2.957 50 0 GFAARL CN(CC(=O)[O-])[C@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)c3ccccc3)cc21 ZINC000032092613 207391055 /nfs/dbraw/zinc/39/10/55/207391055.db2.gz ITFZDEKBIFLZKC-SFHVURJKSA-N -2 0 381.388 2.562 50 0 GFAARL CC1CCN(c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2)CC1 ZINC000064472381 136156810 /nfs/dbraw/zinc/15/68/10/136156810.db2.gz GSYMGWJGIWHGKZ-UHFFFAOYSA-N -2 0 375.450 2.817 50 0 GFAARL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2cn(C)nc2C(F)(F)F)c1C ZINC000546745345 564467149 /nfs/dbraw/zinc/46/71/49/564467149.db2.gz GKVWDMZMSJNFDD-UHFFFAOYSA-N -2 0 377.344 2.555 50 0 GFAARL O=C([O-])C[C@@H](c1ccc(OC(F)(F)F)cc1)c1c([O-])nc2ccccn2c1=O ZINC000218252553 570329006 /nfs/dbraw/zinc/32/90/06/570329006.db2.gz JIPNPPZXAAGYGJ-LBPRGKRZSA-N -2 0 394.305 2.905 50 0 GFAARL COC(=O)c1[n-]n(-c2ccccc2)c2c(O)n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000005177968 570494410 /nfs/dbraw/zinc/49/44/10/570494410.db2.gz JIOWDABCXAKUTG-WBVHZDCISA-N -2 0 397.818 2.556 50 0 GFAARL Cc1c(F)cc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cnn(Cc2ccccc2)c1 ZINC000078564565 570934376 /nfs/dbraw/zinc/93/43/76/570934376.db2.gz UWQGERWYPHOZCU-UHFFFAOYSA-N -2 0 389.408 2.878 50 0 GFAARL Cc1cc(C(=O)N2c3ccccc3CC[C@H]2C(C)C)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000127788874 136192607 /nfs/dbraw/zinc/19/26/07/136192607.db2.gz XLPGUBNQRRZMDU-HNNXBMFYSA-N -2 0 378.432 2.950 50 0 GFAARL O=C(COc1ccccc1P(=O)([O-])[O-])Nc1cc(Cl)cc(Cl)c1 ZINC000009420372 551103541 /nfs/dbraw/zinc/10/35/41/551103541.db2.gz CPVQZZLNMCVTEO-UHFFFAOYSA-N -2 0 376.132 2.814 50 0 in-vitro GFAARL Cc1c2cc(Cl)c([O-])cc2oc(=O)c1CCC(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000011865406 570440467 /nfs/dbraw/zinc/44/04/67/570440467.db2.gz QOLLHVWXVJIFRI-MRXNPFEDSA-N -2 0 381.812 2.618 50 0 GFAARL O=C([N-]Cc1ccco1)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]Cc1ccco1 ZINC000003028934 570528549 /nfs/dbraw/zinc/52/85/49/570528549.db2.gz AFYQMSVROMKKFG-UHFFFAOYSA-N -2 0 398.259 2.711 50 0 GFAARL CC(Nc1ccc(C(=O)[O-])cc1)=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O ZINC000001249669 206370776 /nfs/dbraw/zinc/37/07/76/206370776.db2.gz AZTHLLPOPSFZDP-FOWTUZBSSA-N -2 0 379.372 2.662 50 0 GFAARL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2C(=O)NC2CC2)c1C ZINC000005135097 206593537 /nfs/dbraw/zinc/59/35/37/206593537.db2.gz HFYPHUYZSYMIIH-UHFFFAOYSA-N -2 0 388.445 2.695 50 0 GFAARL O=C([O-])c1cccc(NC(=O)C[C@@H]2Sc3cc(C(=O)[O-])ccc3NC2=O)c1 ZINC000061718334 207787895 /nfs/dbraw/zinc/78/78/95/207787895.db2.gz BAWAPIDRRRLBTO-AWEZNQCLSA-N -2 0 386.385 2.525 50 0 GFAARL COc1cc(OC)c([N-]S(=O)(=O)c2ccc3c(c2)CCC3)c(C(=O)[O-])c1 ZINC000060362410 570701825 /nfs/dbraw/zinc/70/18/25/570701825.db2.gz ZBUMFSVCRPMHMG-UHFFFAOYSA-N -2 0 377.418 2.692 50 0 GFAARL COc1ccc(Br)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000007053757 570755894 /nfs/dbraw/zinc/75/58/94/570755894.db2.gz WEJHZRAAGHFVBB-UHFFFAOYSA-N -2 0 386.223 2.957 50 0 GFAARL CCOc1cc2c(cc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1)O[C@@H](C)C2 ZINC000012560482 570865138 /nfs/dbraw/zinc/86/51/38/570865138.db2.gz XDARTJXAFYMZHL-NSHDSACASA-N -2 0 377.418 2.908 50 0 GFAARL COc1cc(Cc2cc(OC)c(OC)cc2C(=O)[O-])c(C(=O)[O-])cc1OC ZINC000004566206 570384919 /nfs/dbraw/zinc/38/49/19/570384919.db2.gz KUIGSAARMBZYDH-UHFFFAOYSA-N -2 0 376.361 2.708 50 0 GFAARL Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)no1 ZINC000016130422 207073283 /nfs/dbraw/zinc/07/32/83/207073283.db2.gz XFJRGLPNAMAFIB-UHFFFAOYSA-N -2 0 399.475 2.646 50 0 GFAARL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(Cl)ccc1C(=O)N(C)C ZINC000031776746 207386846 /nfs/dbraw/zinc/38/68/46/207386846.db2.gz OSZWJUIUQCPZEK-UHFFFAOYSA-N -2 0 396.852 2.849 50 0 GFAARL N#Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Br)c1 ZINC000089780603 208108869 /nfs/dbraw/zinc/10/88/69/208108869.db2.gz RFEGJDSSHLATCX-UHFFFAOYSA-N -2 0 399.197 2.959 50 0 GFAARL O=C([O-])c1ccn(-c2ccccc2[N-]S(=O)(=O)c2c(F)cccc2F)n1 ZINC000097591223 208356746 /nfs/dbraw/zinc/35/67/46/208356746.db2.gz OQPJZEDWTOIPNS-UHFFFAOYSA-N -2 0 379.344 2.650 50 0 GFAARL CC(=O)N[C@@H](C)c1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2C)s1 ZINC000590565970 565191441 /nfs/dbraw/zinc/19/14/41/565191441.db2.gz PLJNJNARRBYNEU-JTQLQIEISA-N -2 0 382.463 2.753 50 0 GFAARL CCN(CC)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000035479710 570367690 /nfs/dbraw/zinc/36/76/90/570367690.db2.gz UOKMWRNOTQXCLG-UHFFFAOYSA-N -2 0 385.392 2.705 50 0 GFAARL O=C([O-])c1cc(-c2ccccc2C(=O)[O-])cc(S(=O)(=O)N2CCCC2)c1 ZINC000071751324 207951247 /nfs/dbraw/zinc/95/12/47/207951247.db2.gz IXMXLJJJTGUZPL-UHFFFAOYSA-N -2 0 375.402 2.535 50 0 GFAARL COc1ccc(/C=C\C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc2c(c1)CCO2 ZINC000096401531 206300952 /nfs/dbraw/zinc/30/09/52/206300952.db2.gz JKAVEQXXRYDKBX-CLTKARDFSA-N -2 0 375.402 2.529 50 0 GFAARL O=C([O-])c1ccc(NC(=O)C[C@H]2Sc3cc(C(=O)[O-])ccc3NC2=O)cc1 ZINC000061720838 570503444 /nfs/dbraw/zinc/50/34/44/570503444.db2.gz DXJBLAORYBQKOO-CQSZACIVSA-N -2 0 386.385 2.525 50 0 GFAARL COCCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 ZINC000170591087 570848913 /nfs/dbraw/zinc/84/89/13/570848913.db2.gz XUMYCLKADXYXHJ-UHFFFAOYSA-N -2 0 385.825 2.864 50 0 GFAARL O=C([O-])CCC(=NNC(=O)c1cc(-c2ccccc2)nc2ccccc21)C(=O)[O-] ZINC000254616466 570895969 /nfs/dbraw/zinc/89/59/69/570895969.db2.gz GWOVREAAWUSXLR-UHFFFAOYSA-N -2 0 391.383 2.937 50 0 GFAARL O=C([O-])c1ccc2c(c1)C(=O)N(c1cc(C(=O)[O-])ccc1Br)C2=O ZINC000004259033 654443354 /nfs/dbraw/zinc/44/33/54/654443354.db2.gz JJXZUWSWALTOPV-UHFFFAOYSA-N -2 0 390.145 2.646 50 0 GFAARL O=C([O-])/C=C/C(=O)Nc1ccc(-c2nn(-c3ccccc3)cc2C(=O)[O-])cc1 ZINC000007986522 209755334 /nfs/dbraw/zinc/75/53/34/209755334.db2.gz RVNDQYSWXQNVSA-ZHACJKMWSA-N -2 0 377.356 2.817 50 0 GFAARL O=C([O-])c1ccc(N[C@@H]2SC(=O)N(Cc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000002241784 209352080 /nfs/dbraw/zinc/35/20/80/209352080.db2.gz POFBFHZQPHKWJP-CQSZACIVSA-N -2 0 386.385 2.717 50 0 GFAARL 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CN(c1ccc(C(=O)[O-])cc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1[O-] ZINC000241775915 553087308 /nfs/dbraw/zinc/08/73/08/553087308.db2.gz RQDCCUYPVGYYTA-UHFFFAOYSA-N -2 0 375.324 2.934 50 0 GFAARL O=C([O-])c1cc(NC(=O)COc2ccc(Br)cc2)cc(C(=O)[O-])c1 ZINC000004725174 570729173 /nfs/dbraw/zinc/72/91/73/570729173.db2.gz AYUDDNFSWFLWSE-UHFFFAOYSA-N -2 0 394.177 2.863 50 0 GFAARL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCC(=O)[O-])cc2)c(Cl)c1 ZINC000032901254 570896702 /nfs/dbraw/zinc/89/67/02/570896702.db2.gz HEJQIUGNIGKNCO-UHFFFAOYSA-N -2 0 396.852 2.654 50 0 GFAARL O=C([O-])c1cccc(CN2C(=O)S[C@@H](Nc3cccc(C(=O)[O-])c3)C2=O)c1 ZINC000004151299 220686517 /nfs/dbraw/zinc/68/65/17/220686517.db2.gz SABYDKWDIASRAF-CQSZACIVSA-N -2 0 386.385 2.717 50 0 GFAARL O=C([O-])c1cccc(NC(=O)C[C@@]2(C(=O)[O-])CC(c3ccc(F)cc3)=NO2)c1 ZINC000072406142 222254659 /nfs/dbraw/zinc/25/46/59/222254659.db2.gz NKNLCAYRWVXZLU-LJQANCHMSA-N -2 0 386.335 2.501 50 0 GFAARL CC1CCN(c2ncc([N-]S(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1 ZINC000035397331 570348528 /nfs/dbraw/zinc/34/85/28/570348528.db2.gz INGBCOKHTXLPRV-UHFFFAOYSA-N -2 0 381.479 2.878 50 0 GFAARL CCC(Nc1cccc(C(=O)[O-])c1)=C1C(=O)[N-]C(=O)N(Cc2ccccc2)C1=O ZINC000009460954 221081291 /nfs/dbraw/zinc/08/12/91/221081291.db2.gz WSPNNVVGKMMATH-WUKNDPDISA-N -2 0 393.399 2.739 50 0 GFAARL Cc1ccc(/C=C/c2cc(C)c(S(=O)(=O)[O-])cc2N)cc1S(=O)(=O)[O-] ZINC000003844580 551094446 /nfs/dbraw/zinc/09/44/46/551094446.db2.gz ZYOMVBUICUCBHS-AATRIKPKSA-N -2 0 383.447 2.549 50 0 GFAARL O=C(COc1ccccc1P(=O)([O-])[O-])Nc1cccc(Cl)c1Cl ZINC000009419536 221080281 /nfs/dbraw/zinc/08/02/81/221080281.db2.gz JRORPYPDXOLPLV-UHFFFAOYSA-N -2 0 376.132 2.814 50 0 in-vitro GFAARL CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N(CC)CC)cc1 ZINC000064844049 222085606 /nfs/dbraw/zinc/08/56/06/222085606.db2.gz HZCJLJLGOLGDHB-UHFFFAOYSA-N -2 0 377.466 2.989 50 0 GFAARL O=C([O-])c1cccc(NC(=O)C[C@]2(C(=O)[O-])CC(c3ccc(F)cc3)=NO2)c1 ZINC000072406141 222255190 /nfs/dbraw/zinc/25/51/90/222255190.db2.gz NKNLCAYRWVXZLU-IBGZPJMESA-N -2 0 386.335 2.501 50 0 GFAARL COCCCN1C(=O)[N-]C(=O)C(=C([O-])C=Cc2ccc(Cl)cc2Cl)C1=O ZINC000101378875 570821355 /nfs/dbraw/zinc/82/13/55/570821355.db2.gz KFXUONZKSAKKQF-IOILJZQOSA-N -2 0 399.230 2.934 50 0 GFAARL O=C([O-])[C@@H]1CCCC[C@H]1C(=O)OCCCCOC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000239284777 212132965 /nfs/dbraw/zinc/13/29/65/212132965.db2.gz CAOCATZETDLGIH-FPCVCCKLSA-N -2 0 398.452 2.635 50 0 GFAARL O=C([O-])c1ccccc1OCCOCCOCCOc1ccccc1C(=O)[O-] ZINC000003844450 570351532 /nfs/dbraw/zinc/35/15/32/570351532.db2.gz NLPMAYUPXSVJED-UHFFFAOYSA-N -2 0 390.388 2.574 50 0 GFAARL CC(C)Cn1c2ccccc2c([O-])c(C2=Nc3ccccc3S(=O)(=O)[N-]2)c1=O ZINC000100504347 570543030 /nfs/dbraw/zinc/54/30/30/570543030.db2.gz VYPYSWWKHUDIRT-UHFFFAOYSA-N -2 0 397.456 2.733 50 0 GFAARL NC(=O)c1cc(-c2oc3c(c2CC(=O)[O-])c(=O)oc2ccccc32)ccc1O ZINC000524731283 570766066 /nfs/dbraw/zinc/76/60/66/570766066.db2.gz RKTLXGGMZVUTRW-UHFFFAOYSA-N -2 0 379.324 2.638 50 0 GFAARL COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000009002236 570774007 /nfs/dbraw/zinc/77/40/07/570774007.db2.gz WSQHFXPEZNXZPQ-UHFFFAOYSA-N -2 0 386.223 2.957 50 0 GFAARL O=C([O-])CC[C@H](NC(=O)N1CCC(c2nc3ccccc3s2)CC1)C(=O)[O-] ZINC000009531955 221085170 /nfs/dbraw/zinc/08/51/70/221085170.db2.gz CSUNWMISCHODRY-ZDUSSCGKSA-N -2 0 391.449 2.503 50 0 GFAARL O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2F)ccc1N1CCSCC1 ZINC000058433370 136155558 /nfs/dbraw/zinc/15/55/58/136155558.db2.gz WLYIAPVIZZFRLS-UHFFFAOYSA-N -2 0 396.465 2.878 50 0 GFAARL O=C([O-])c1cccc(NC(=O)C[C@H]2Sc3cc(C(=O)[O-])ccc3NC2=O)c1 ZINC000061718333 222061016 /nfs/dbraw/zinc/06/10/16/222061016.db2.gz BAWAPIDRRRLBTO-CQSZACIVSA-N -2 0 386.385 2.525 50 0 GFAARL Cc1cc(C(=O)[O-])c(F)c(S(=O)(=O)N2C[C@@H](CC(=O)[O-])c3ccccc32)c1 ZINC000089568903 570494026 /nfs/dbraw/zinc/49/40/26/570494026.db2.gz BCGPBFCHRMQZSI-LLVKDONJSA-N -2 0 393.392 2.600 50 0 GFAARL COc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1Br ZINC000006316013 212081858 /nfs/dbraw/zinc/08/18/58/212081858.db2.gz IDDFFNJLTLGZGH-UHFFFAOYSA-N -2 0 386.223 2.957 50 0 GFAARL O=C([O-])c1cccc(CN2C(=O)S[C@H](Nc3ccccc3C(=O)[O-])C2=O)c1 ZINC000002200894 220508976 /nfs/dbraw/zinc/50/89/76/220508976.db2.gz GQCYLVQJKNWZTR-AWEZNQCLSA-N -2 0 386.385 2.717 50 0 GFAARL CC(C)NS(=O)(=O)c1cc(C(=O)[O-])cc(-c2ccc(CCC(=O)[O-])cc2)c1 ZINC000071750250 222189234 /nfs/dbraw/zinc/18/92/34/222189234.db2.gz RMADDITYLPSOCA-UHFFFAOYSA-N -2 0 391.445 2.756 50 0 GFAARL O=C([O-])c1cc(F)ccc1[N-]S(=O)(=O)c1cnn(-c2ccccc2F)c1 ZINC000078877888 222297857 /nfs/dbraw/zinc/29/78/57/222297857.db2.gz SEBGORKKOHZATJ-UHFFFAOYSA-N -2 0 379.344 2.650 50 0 GFAARL Cc1ccc(S(=O)(=O)[N-]c2cc3c(cc2C(=O)[O-])OCCO3)c(Cl)c1 ZINC000023042534 570341214 /nfs/dbraw/zinc/34/12/14/570341214.db2.gz WNKIEXNUFURRAS-UHFFFAOYSA-N -2 0 383.809 2.919 50 0 GFAARL CC(C)NC(=O)Nc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000032935301 570947814 /nfs/dbraw/zinc/94/78/14/570947814.db2.gz VNOCSQHIJPABFK-UHFFFAOYSA-N -2 0 377.422 2.716 50 0 GFAARL