smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NS(=O)(=O)c2ccc(C(=O)[O-])c(C)c2)nn1CC(F)(F)F ZINC000416944261 563863366 /nfs/dbraw/zinc/86/33/66/563863366.db2.gz BGPFMSAVGPCUSK-UHFFFAOYSA-N -1 2 377.344 2.561 50 0 GFAALM CCN(CC)c1ncc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-] ZINC000035397668 570349048 /nfs/dbraw/zinc/34/90/48/570349048.db2.gz ACNCCWKEGWAOFR-UHFFFAOYSA-N -1 2 385.392 2.705 50 0 GFAALM O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)s2)cnc1N1CCCC1 ZINC000035397456 570349093 /nfs/dbraw/zinc/34/90/93/570349093.db2.gz NIBGUCYBYBOTSX-UHFFFAOYSA-N -1 2 387.870 2.896 50 0 GFAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)NCCCCCC(=O)[O-] ZINC000002118257 570952794 /nfs/dbraw/zinc/95/27/94/570952794.db2.gz HLAOJUXNPHZMLA-UHFFFAOYSA-N -1 2 381.812 2.764 50 0 GFAALM O=C(COc1ccccc1[P@](=O)([O-])O)Nc1ccc(Cl)c(Cl)c1 ZINC000009419562 204309523 /nfs/dbraw/zinc/30/95/23/204309523.db2.gz CBEOEFCTNXDJND-UHFFFAOYSA-N -1 2 376.132 2.814 50 0 GFAALM O=C(COc1ccccc1[P@@](=O)([O-])O)Nc1ccc(Cl)c(Cl)c1 ZINC000009419562 204309527 /nfs/dbraw/zinc/30/95/27/204309527.db2.gz CBEOEFCTNXDJND-UHFFFAOYSA-N -1 2 376.132 2.814 50 0 GFAALM Cc1ccnn1-c1cccc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2F)c1 ZINC000078938586 570510039 /nfs/dbraw/zinc/51/00/39/570510039.db2.gz CPULVPILHJUXIT-UHFFFAOYSA-N -1 2 375.381 2.819 50 0 GFAALM COc1cc(NS(=O)(=O)c2ccc(F)c(F)c2F)c(C(=O)[O-])cc1OC ZINC000013263163 570752106 /nfs/dbraw/zinc/75/21/06/570752106.db2.gz ZMAQJKVSRPRVCV-UHFFFAOYSA-N -1 2 391.323 2.620 50 0 GFAALM CCC(Nc1cccc(C(=O)[O-])c1)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000008970067 204294093 /nfs/dbraw/zinc/29/40/93/204294093.db2.gz WKZUVVBGIOWLGP-FOCLMDBBSA-N -1 2 379.372 2.744 50 0 GFAALM Cc1nc2ccc(C(=O)c3cc(Cl)ccc3O)cn2c(=O)c1CCC(=O)[O-] ZINC000014157791 204525635 /nfs/dbraw/zinc/52/56/35/204525635.db2.gz VWXZFFTWVIDATI-UHFFFAOYSA-N -1 2 386.791 2.610 50 0 GFAALM COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)[O-])cs2)cc1Cl ZINC000015244314 551111070 /nfs/dbraw/zinc/11/10/70/551111070.db2.gz DKMGSCHIJRZXSA-UHFFFAOYSA-N -1 2 377.827 2.918 50 0 GFAALM O=C([O-])[C@@H]1CS[C@@H](c2cc(Br)c(O)c(Br)c2)N1 ZINC000004547561 204052042 /nfs/dbraw/zinc/05/20/42/204052042.db2.gz YSXSRLZSKXDLNH-CBAPKCEASA-N -1 2 383.061 2.705 50 0 GFAALM O=C([O-])[C@H]1CS[C@H](c2cc(Br)c(O)c(Br)c2)N1 ZINC000004547565 204052101 /nfs/dbraw/zinc/05/21/01/204052101.db2.gz YSXSRLZSKXDLNH-VXNVDRBHSA-N -1 2 383.061 2.705 50 0 GFAALM O=C([O-])[C@H]1CS[C@@H](c2cc(Br)c(O)c(Br)c2)N1 ZINC000004547571 204052127 /nfs/dbraw/zinc/05/21/27/204052127.db2.gz YSXSRLZSKXDLNH-APPZFPTMSA-N -1 2 383.061 2.705 50 0 GFAALM Cc1cccc(NS(=O)(=O)c2cnn(-c3ccccc3F)c2)c1C(=O)[O-] ZINC000078877907 205375684 /nfs/dbraw/zinc/37/56/84/205375684.db2.gz DVGPKBNJXCDETF-UHFFFAOYSA-N -1 2 375.381 2.819 50 0 GFAALM CCc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(CC(F)(F)F)c1 ZINC000078815068 205376034 /nfs/dbraw/zinc/37/60/34/205376034.db2.gz FHVSQIUVSFDFKH-UHFFFAOYSA-N -1 2 377.344 2.507 50 0 GFAALM Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(-c2ccccc2Cl)c1 ZINC000084028434 570991180 /nfs/dbraw/zinc/99/11/80/570991180.db2.gz PKIWKXOZFSJAPO-UHFFFAOYSA-N -1 2 381.797 2.926 50 0 GFAALM O=C(COc1ccccc1[P@](=O)([O-])O)Nc1cccc(C(F)(F)F)c1 ZINC000009305945 204305944 /nfs/dbraw/zinc/30/59/44/204305944.db2.gz DQWLOEBUOMVYPR-UHFFFAOYSA-N -1 2 375.239 2.526 50 0 in-vitro GFAALM O=C(COc1ccccc1[P@@](=O)([O-])O)Nc1cccc(C(F)(F)F)c1 ZINC000009305945 204305948 /nfs/dbraw/zinc/30/59/48/204305948.db2.gz DQWLOEBUOMVYPR-UHFFFAOYSA-N -1 2 375.239 2.526 50 0 in-vitro GFAALM CCC[C@@H](NC(=O)CCc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-] ZINC000002120005 570953808 /nfs/dbraw/zinc/95/38/08/570953808.db2.gz IHJUNEHFYGFVBE-CYBMUJFWSA-N -1 2 381.812 2.763 50 0 GFAALM Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2cn(C)nc2C(F)(F)F)c1C ZINC000546745345 564467154 /nfs/dbraw/zinc/46/71/54/564467154.db2.gz GKVWDMZMSJNFDD-UHFFFAOYSA-N -1 2 377.344 2.555 50 0 GFAALM O=C([O-])C[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(O)nc2ccccn2c1=O ZINC000218252553 570329010 /nfs/dbraw/zinc/32/90/10/570329010.db2.gz JIPNPPZXAAGYGJ-LBPRGKRZSA-N -1 2 394.305 2.905 50 0 GFAALM Cc1c(F)cc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(Cc2ccccc2)c1 ZINC000078564565 570934379 /nfs/dbraw/zinc/93/43/79/570934379.db2.gz UWQGERWYPHOZCU-UHFFFAOYSA-N -1 2 389.408 2.878 50 0 GFAALM O=C(COc1ccccc1[P@](=O)([O-])O)Nc1cc(Cl)cc(Cl)c1 ZINC000009420372 551103543 /nfs/dbraw/zinc/10/35/43/551103543.db2.gz CPVQZZLNMCVTEO-UHFFFAOYSA-N -1 2 376.132 2.814 50 0 in-vitro GFAALM O=C(COc1ccccc1[P@@](=O)([O-])O)Nc1cc(Cl)cc(Cl)c1 ZINC000009420372 551103544 /nfs/dbraw/zinc/10/35/44/551103544.db2.gz CPVQZZLNMCVTEO-UHFFFAOYSA-N -1 2 376.132 2.814 50 0 in-vitro GFAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CCC(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000011865406 570440473 /nfs/dbraw/zinc/44/04/73/570440473.db2.gz QOLLHVWXVJIFRI-MRXNPFEDSA-N -1 2 381.812 2.618 50 0 GFAALM O=C([N-]Cc1ccco1)C(F)(F)C(F)(F)C(F)(F)C(=O)NCc1ccco1 ZINC000003028934 570528554 /nfs/dbraw/zinc/52/85/54/570528554.db2.gz AFYQMSVROMKKFG-UHFFFAOYSA-N -1 2 398.259 2.711 50 0 GFAALM CC(Nc1ccc(C(=O)[O-])cc1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000001249669 206370779 /nfs/dbraw/zinc/37/07/79/206370779.db2.gz AZTHLLPOPSFZDP-FOWTUZBSSA-N -1 2 379.372 2.662 50 0 GFAALM O=C(c1c[nH]c2cc(Cl)ccc2c1=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000604404009 570361080 /nfs/dbraw/zinc/36/10/80/570361080.db2.gz HXBYQKYXRUZHOY-OLZOCXBDSA-N -1 2 395.846 2.603 50 0 GFAALM Cc1cc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)no1 ZINC000016130422 207073289 /nfs/dbraw/zinc/07/32/89/207073289.db2.gz XFJRGLPNAMAFIB-UHFFFAOYSA-N -1 2 399.475 2.646 50 0 GFAALM COc1ccc(OC)c(N2C(=O)[C@H]3ON=C(c4ccccc4Cl)[C@@H]3C2=O)c1 ZINC000101360752 208392873 /nfs/dbraw/zinc/39/28/73/208392873.db2.gz AVMJNCJSYBFURN-RDJZCZTQSA-N -1 2 386.791 2.650 50 0 GFAALM CC(=O)N[C@@H](C)c1ccc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2C)s1 ZINC000590565970 565191444 /nfs/dbraw/zinc/19/14/44/565191444.db2.gz PLJNJNARRBYNEU-JTQLQIEISA-N -1 2 382.463 2.753 50 0 GFAALM CCCC[C@@H](NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-] ZINC000002158521 209229782 /nfs/dbraw/zinc/22/97/82/209229782.db2.gz MRANCLJERLPCHE-CYBMUJFWSA-N -1 2 381.812 2.763 50 0 GFAALM COc1cc2[n-]c(O)c(C(=O)NCCCc3ccccc3)c(=O)c2cc1OC ZINC000018213289 570406581 /nfs/dbraw/zinc/40/65/81/570406581.db2.gz DMFMOJHTULMMTF-UHFFFAOYSA-N -1 2 382.416 2.614 50 0 GFAALM COc1cc(NS(=O)(=O)c2ccc(Cl)s2)c(C(=O)[O-])cc1OC ZINC000013263158 570837954 /nfs/dbraw/zinc/83/79/54/570837954.db2.gz RQAYLFSUOJPCMO-UHFFFAOYSA-N -1 2 377.827 2.918 50 0 GFAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000002112709 570950867 /nfs/dbraw/zinc/95/08/67/570950867.db2.gz IGAYVHQLLWGOTO-ZDUSSCGKSA-N -1 2 381.812 2.618 50 0 GFAALM CCOc1ccc(OCC)c(NS(=O)(=O)c2cc(C(=O)[O-])ccc2OC)c1 ZINC000012604629 570888200 /nfs/dbraw/zinc/88/82/00/570888200.db2.gz PTFVKVRKKXOAAC-UHFFFAOYSA-N -1 2 395.433 2.992 50 0 GFAALM COc1ccc(S(=O)(=O)Nc2c3ccccc3[nH]c2C(=O)[O-])c(OC)c1 ZINC000002357399 209358277 /nfs/dbraw/zinc/35/82/77/209358277.db2.gz LSJIYVSVHFZFEN-UHFFFAOYSA-N -1 2 376.390 2.684 50 0 GFAALM O=C([O-])CCc1nnc(SCc2ncc(-c3ccc(F)cc3)o2)[nH]c1=O ZINC000071801829 211065068 /nfs/dbraw/zinc/06/50/68/211065068.db2.gz VXSNDFQCDDSKDF-UHFFFAOYSA-N -1 2 376.369 2.681 50 0 GFAALM O=C([O-])C[C@H](c1ccc(OC(F)(F)F)cc1)c1c(O)nc2ccccn2c1=O ZINC000218252496 570328991 /nfs/dbraw/zinc/32/89/91/570328991.db2.gz JIPNPPZXAAGYGJ-GFCCVEGCSA-N -1 2 394.305 2.905 50 0 GFAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CCC(=O)N[C@H](C(=O)[O-])C(C)C ZINC000002122472 570956647 /nfs/dbraw/zinc/95/66/47/570956647.db2.gz QOLLHVWXVJIFRI-INIZCTEOSA-N -1 2 381.812 2.618 50 0 GFAALM COc1cc(OC)c(NS(=O)(=O)c2ccc(F)c(F)c2F)c(C(=O)[O-])c1 ZINC000060376168 222059179 /nfs/dbraw/zinc/05/91/79/222059179.db2.gz KTXYWOJHHRTVHS-UHFFFAOYSA-N -1 2 391.323 2.620 50 0 GFAALM CCn1ncc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2C)c1C(F)(F)F ZINC000410403745 563589917 /nfs/dbraw/zinc/58/99/17/563589917.db2.gz DIYJICFRGIBGMF-UHFFFAOYSA-N -1 2 377.344 2.729 50 0 GFAALM COc1ccc(S(=O)(=O)Nc2cc(C)n([C@H](C)C3CC3)n2)cc1C(=O)[O-] ZINC000543162572 605328955 /nfs/dbraw/zinc/32/89/55/605328955.db2.gz ONKWFBJEGWYFAT-LLVKDONJSA-N -1 2 379.438 2.670 50 0 GFAALM O=C([O-])CN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O ZINC000004689801 570393625 /nfs/dbraw/zinc/39/36/25/570393625.db2.gz IBBSCCLNUFCECC-FPYGCLRLSA-N -1 2 392.614 2.929 50 0 GFAALM CCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000026540573 570426557 /nfs/dbraw/zinc/42/65/57/570426557.db2.gz GKZHAJCBFBZBKB-UHFFFAOYSA-N -1 2 398.462 2.856 50 0 GFAALM Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CC(C)(C)CC(=O)[O-])cc2)no1 ZINC000001028678 212207200 /nfs/dbraw/zinc/20/72/00/212207200.db2.gz WCLFPJFZEWJJNS-UHFFFAOYSA-N -1 2 395.437 2.613 50 0 GFAALM CCCCN(Cc1ccccc1)C(=O)COc1ccccc1[P@@](=O)([O-])O ZINC000009486069 221082934 /nfs/dbraw/zinc/08/29/34/221082934.db2.gz NWOVXAHCFUQQRR-UHFFFAOYSA-N -1 2 377.377 2.697 50 0 GFAALM CCCCN(Cc1ccccc1)C(=O)COc1ccccc1[P@](=O)([O-])O ZINC000009486069 221082937 /nfs/dbraw/zinc/08/29/37/221082937.db2.gz NWOVXAHCFUQQRR-UHFFFAOYSA-N -1 2 377.377 2.697 50 0 GFAALM COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000013349839 221265777 /nfs/dbraw/zinc/26/57/77/221265777.db2.gz LZJIHKUZZYADOR-UHFFFAOYSA-N -1 2 398.824 2.806 50 0 GFAALM COC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1OC ZINC000023385482 570360101 /nfs/dbraw/zinc/36/01/01/570360101.db2.gz KQJKHELUQYSWER-UHFFFAOYSA-N -1 2 399.808 2.634 50 0 GFAALM Cc1sc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(Cc2ccccc2)c1 ZINC000301315817 563400219 /nfs/dbraw/zinc/40/02/19/563400219.db2.gz RKWBXNGICSHCDB-UHFFFAOYSA-N -1 2 377.447 2.800 50 0 GFAALM CCc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1cc(OC)c(OC)cc1F ZINC000072312992 570649469 /nfs/dbraw/zinc/64/94/69/570649469.db2.gz KZCORBGWLLDETQ-UHFFFAOYSA-N -1 2 383.397 2.904 50 0 GFAALM Cc1cc(S(=O)(=O)Nc2ccc3c(c2)OC(F)(F)O3)sc1C(=O)[O-] ZINC000058190731 222043856 /nfs/dbraw/zinc/04/38/56/222043856.db2.gz FLWDATXJAPTTAY-UHFFFAOYSA-N -1 2 377.346 2.877 50 0 GFAALM O=C([O-])C1C2C=CC(C2)C1C(=O)Nc1ccccc1I ZINC000250080359 553147527 /nfs/dbraw/zinc/14/75/27/553147527.db2.gz JHFKWZDIPKUACZ-RBJBARPLSA-N -1 2 383.185 2.753 50 0 GFAALM CC[C@H](C)[C@@H](NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-] ZINC000011865544 204357683 /nfs/dbraw/zinc/35/76/83/204357683.db2.gz ZZUQVRYNXNEOCB-ZKANADHPSA-N -1 2 381.812 2.618 50 0 GFAALM Cc1nnc(-c2ccccc2NS(=O)(=O)c2ccc(C(=O)[O-])cc2F)o1 ZINC000072304018 205322269 /nfs/dbraw/zinc/32/22/69/205322269.db2.gz QDRLLWVESIBRHQ-UHFFFAOYSA-N -1 2 377.353 2.683 50 0 GFAALM CCC[C@H](NC(=O)CCc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-] ZINC000002120003 570953750 /nfs/dbraw/zinc/95/37/50/570953750.db2.gz IHJUNEHFYGFVBE-ZDUSSCGKSA-N -1 2 381.812 2.763 50 0 GFAALM COc1ccc(S(=O)(=O)Nc2cc(C)n([C@@H](C)C3CC3)n2)cc1C(=O)[O-] ZINC000543162573 605328523 /nfs/dbraw/zinc/32/85/23/605328523.db2.gz ONKWFBJEGWYFAT-NSHDSACASA-N -1 2 379.438 2.670 50 0 GFAALM CCCCc1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)cc1 ZINC000016806862 570933485 /nfs/dbraw/zinc/93/34/85/570933485.db2.gz MQRNKJRHQKOBCJ-UHFFFAOYSA-N -1 2 390.465 2.668 50 0 GFAALM COc1cc2[n-]c(O)c(C(=O)NCc3ccccc3Cl)c(=O)c2cc1OC ZINC000097466286 570542049 /nfs/dbraw/zinc/54/20/49/570542049.db2.gz FRKSAILPUSNUFX-UHFFFAOYSA-N -1 2 388.807 2.834 50 0 GFAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccccc2-c2n[nH]c(C3CC3)n2)c1 ZINC000026541386 207316878 /nfs/dbraw/zinc/31/68/78/207316878.db2.gz QDYGADOZCWKCAF-UHFFFAOYSA-N -1 2 390.446 2.910 50 0 GFAALM O=C(COc1ccccc1[P@](=O)([O-])O)Nc1ccccc1C(F)(F)F ZINC000009184369 551103556 /nfs/dbraw/zinc/10/35/56/551103556.db2.gz GAFDGQORYPFURN-UHFFFAOYSA-N -1 2 375.239 2.526 50 0 in-vitro GFAALM O=C(COc1ccccc1[P@@](=O)([O-])O)Nc1ccccc1C(F)(F)F ZINC000009184369 551103558 /nfs/dbraw/zinc/10/35/58/551103558.db2.gz GAFDGQORYPFURN-UHFFFAOYSA-N -1 2 375.239 2.526 50 0 in-vitro GFAALM CCC[C@H](NC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1)C(=O)[O-] ZINC000095991853 208250148 /nfs/dbraw/zinc/25/01/48/208250148.db2.gz GAOAZMWIJFYMGJ-ZDUSSCGKSA-N -1 2 382.463 2.532 50 0 GFAALM Cc1ccnn1-c1cccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1 ZINC000078953799 570509917 /nfs/dbraw/zinc/50/99/17/570509917.db2.gz NHKJGVSADIMGER-UHFFFAOYSA-N -1 2 375.381 2.819 50 0 GFAALM O=C([O-])CCCc1nnc(C(=O)Nc2nnc(-c3ccccc3)s2)s1 ZINC000034927218 570548249 /nfs/dbraw/zinc/54/82/49/570548249.db2.gz NMMXKVIZIOHLDF-UHFFFAOYSA-N -1 2 375.435 2.716 50 0 GFAALM Cc1cccc(C(=O)[O-])c1NS(=O)(=O)c1cnn(-c2ccccc2F)c1 ZINC000078877891 208065535 /nfs/dbraw/zinc/06/55/35/208065535.db2.gz WLEYBPBGPHOKOV-UHFFFAOYSA-N -1 2 375.381 2.819 50 0 GFAALM O=C1[C@H]2ON=C(c3ccc(F)cc3)C2=C(O)N1c1cccc(Br)c1 ZINC000101096872 208387743 /nfs/dbraw/zinc/38/77/43/208387743.db2.gz HGQAJIWVKGHGOD-HIFRSBDPSA-N -1 2 389.180 2.881 50 0 GFAALM O=C([O-])c1cc(S(=O)(=O)Nc2cccc3c2OCCO3)c(Cl)cc1F ZINC000063877837 551184877 /nfs/dbraw/zinc/18/48/77/551184877.db2.gz VDHIPHHEBCPDBH-UHFFFAOYSA-N -1 2 387.772 2.749 50 0 GFAALM COc1cc(F)c(S(=O)(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1OC ZINC000045797450 570996710 /nfs/dbraw/zinc/99/67/10/570996710.db2.gz QADFJMNXLIUBSF-AWEZNQCLSA-N -1 2 398.456 2.551 50 0 GFAALM CCCC[C@H](NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-] ZINC000002158520 206291527 /nfs/dbraw/zinc/29/15/27/206291527.db2.gz MRANCLJERLPCHE-ZDUSSCGKSA-N -1 2 381.812 2.763 50 0 GFAALM Cc1ccc(NS(=O)(=O)c2cnn(-c3ccccc3F)c2)cc1C(=O)[O-] ZINC000078938853 208066967 /nfs/dbraw/zinc/06/69/67/208066967.db2.gz CEOJTGWMFWQIHQ-UHFFFAOYSA-N -1 2 375.381 2.819 50 0 GFAALM O=C([O-])c1cc2c(cc1NS(=O)(=O)c1ccc(Cl)s1)OCCO2 ZINC000013090232 551108322 /nfs/dbraw/zinc/10/83/22/551108322.db2.gz ZCTABPOUAYWJBD-UHFFFAOYSA-N -1 2 375.811 2.672 50 0 GFAALM Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1cccc(Cl)c1-n1cccn1 ZINC000084028432 570991337 /nfs/dbraw/zinc/99/13/37/570991337.db2.gz OSCNLDUVSXJQLW-UHFFFAOYSA-N -1 2 381.797 2.926 50 0 GFAALM Cc1ccc(F)c(S(=O)(=O)Nc2cccc(-c3nccn3CC(=O)[O-])c2)c1 ZINC000089624142 208107114 /nfs/dbraw/zinc/10/71/14/208107114.db2.gz QOVNMJMRIYGDDF-UHFFFAOYSA-N -1 2 389.408 2.883 50 0 GFAALM Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)ccc1N1CCCC1=O ZINC000012541666 570842825 /nfs/dbraw/zinc/84/28/25/570842825.db2.gz JVKIZTCKMLTXGD-UHFFFAOYSA-N -1 2 380.447 2.682 50 0 GFAALM CCC[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1)C(=O)[O-] ZINC000095991854 208251103 /nfs/dbraw/zinc/25/11/03/208251103.db2.gz GAOAZMWIJFYMGJ-CYBMUJFWSA-N -1 2 382.463 2.532 50 0 GFAALM O=c1c2ccccc2[nH]c(=S)n1CCN1CC[NH+](Cc2ccccc2)CC1 ZINC000020154004 570254679 /nfs/dbraw/zinc/25/46/79/570254679.db2.gz TUCFRBUGRXRJLV-UHFFFAOYSA-N -1 2 380.517 2.877 50 0 GFAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000011865467 570441023 /nfs/dbraw/zinc/44/10/23/570441023.db2.gz IGAYVHQLLWGOTO-CYBMUJFWSA-N -1 2 381.812 2.618 50 0 GFAALM Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(C(=O)[O-])c(C(F)(F)F)c1 ZINC000133621611 654968986 /nfs/dbraw/zinc/96/89/86/654968986.db2.gz ZCRCLLANJPRYAD-UHFFFAOYSA-N -1 2 377.344 2.555 50 0 GFAALM COc1cc2[n-]c(O)c(C(=O)NCc3ccc(Cl)cc3)c(=O)c2cc1OC ZINC000018098333 207092079 /nfs/dbraw/zinc/09/20/79/207092079.db2.gz WXJOZLHDLRCHQX-UHFFFAOYSA-N -1 2 388.807 2.834 50 0 GFAALM O=S(=O)([N-]c1cccc(NS(=O)(=O)c2ccccc2)n1)c1ccccc1 ZINC000004877444 570353520 /nfs/dbraw/zinc/35/35/20/570353520.db2.gz PZROTDZDODEKEX-UHFFFAOYSA-N -1 2 389.458 2.683 50 0 GFAALM Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(F)cc(Br)c1 ZINC000084028428 570991266 /nfs/dbraw/zinc/99/12/66/570991266.db2.gz AHKUZOFYNFKEEL-UHFFFAOYSA-N -1 2 378.175 2.989 50 0 GFAALM Cn1cc(C(=O)[O-])c(-c2ccc(NS(=O)(=O)c3c(F)cccc3F)cc2)n1 ZINC000078699069 211149430 /nfs/dbraw/zinc/14/94/30/211149430.db2.gz AZBDBFUKUNAUOG-UHFFFAOYSA-N -1 2 393.371 2.864 50 0 GFAALM O=C(COc1ccccc1[P@](=O)([O-])O)Nc1ccc(Cl)cc1Cl ZINC000009420133 551103529 /nfs/dbraw/zinc/10/35/29/551103529.db2.gz ALKNIBKZKCFEAV-UHFFFAOYSA-N -1 2 376.132 2.814 50 0 GFAALM O=C(COc1ccccc1[P@@](=O)([O-])O)Nc1ccc(Cl)cc1Cl ZINC000009420133 551103530 /nfs/dbraw/zinc/10/35/30/551103530.db2.gz ALKNIBKZKCFEAV-UHFFFAOYSA-N -1 2 376.132 2.814 50 0 GFAALM COc1cc(NS(=O)(=O)c2c(F)cc(F)cc2F)c(C(=O)[O-])cc1OC ZINC000053821691 570375895 /nfs/dbraw/zinc/37/58/95/570375895.db2.gz FQGWXKIOSWKZEG-UHFFFAOYSA-N -1 2 391.323 2.620 50 0 GFAALM CS(=O)(=O)c1cc(C(=O)Nc2sc3c(c2C(=O)[O-])CCCC3)ccc1O ZINC000585134081 570949475 /nfs/dbraw/zinc/94/94/75/570949475.db2.gz DHZWPIDWBCJEKE-UHFFFAOYSA-N -1 2 395.458 2.687 50 0 GFAALM Cc1c(F)cc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(-c2ccccc2)c1 ZINC000078726061 570509168 /nfs/dbraw/zinc/50/91/68/570509168.db2.gz QMLLCNSACJWILI-UHFFFAOYSA-N -1 2 375.381 2.819 50 0 GFAALM COc1cc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc(Br)c1O ZINC000004739725 570953899 /nfs/dbraw/zinc/95/38/99/570953899.db2.gz ULBWTQCWZBBKSQ-BJMVGYQFSA-N -1 2 386.227 2.808 50 0 GFAALM Cc1ccn(-c2cccc(NS(=O)(=O)c3cc(C(=O)[O-])ccc3F)c2)n1 ZINC000078953805 570509955 /nfs/dbraw/zinc/50/99/55/570509955.db2.gz NHPQPLCLQJJHLL-UHFFFAOYSA-N -1 2 375.381 2.819 50 0 GFAALM O=C([O-])[C@@H]1CS[C@H](c2cc(Br)c(O)c(Br)c2)N1 ZINC000004547554 570857558 /nfs/dbraw/zinc/85/75/58/570857558.db2.gz YSXSRLZSKXDLNH-IONNQARKSA-N -1 2 383.061 2.705 50 0 GFAALM COc1ccc2[nH]c(C(=O)[O-])c(NS(=O)(=O)c3cc(C)ccc3OC)c2c1 ZINC000002241303 209352400 /nfs/dbraw/zinc/35/24/00/209352400.db2.gz RGQHWBQUWGSSBZ-UHFFFAOYSA-N -1 2 390.417 2.993 50 0 GFAALM Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])sc2C)nn1CC(F)(F)F ZINC000565411476 564280063 /nfs/dbraw/zinc/28/00/63/564280063.db2.gz VOHUVZRUXUUBPI-UHFFFAOYSA-N -1 2 383.373 2.623 50 0 GFAALM COc1ccc(C2=NO[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]23)c(OC)c1 ZINC000101342503 211398061 /nfs/dbraw/zinc/39/80/61/211398061.db2.gz WLYMOGHIHHZROX-PKOBYXMFSA-N -1 2 380.400 2.613 50 0 GFAALM COc1ccc(S(=O)(=O)Nc2csc(-c3ccccn3)n2)cc1C(=O)[O-] ZINC000095468039 211245416 /nfs/dbraw/zinc/24/54/16/211245416.db2.gz INEWTSFIXCRHAX-UHFFFAOYSA-N -1 2 391.430 2.713 50 0 GFAALM CC(=O)N[C@H](C)c1ccc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2C)s1 ZINC000590565972 565191269 /nfs/dbraw/zinc/19/12/69/565191269.db2.gz PLJNJNARRBYNEU-SNVBAGLBSA-N -1 2 382.463 2.753 50 0 GFAALM Cc1ccc(F)c(S(=O)(=O)Nc2ccccc2-n2ccc(C(=O)[O-])n2)c1 ZINC000097591225 570554165 /nfs/dbraw/zinc/55/41/65/570554165.db2.gz KWRKQXZZGWJNHG-UHFFFAOYSA-N -1 2 375.381 2.819 50 0 GFAALM COC(=O)c1sccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000013029049 221258797 /nfs/dbraw/zinc/25/87/97/221258797.db2.gz QQUXEUCESSVTDF-UHFFFAOYSA-N -1 2 375.811 2.687 50 0 GFAALM CC1CCN(c2ncc(NS(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1 ZINC000035397331 570348531 /nfs/dbraw/zinc/34/85/31/570348531.db2.gz INGBCOKHTXLPRV-UHFFFAOYSA-N -1 2 381.479 2.878 50 0 GFAALM O=C(COc1ccccc1[P@](=O)([O-])O)Nc1cccc(Cl)c1Cl ZINC000009419536 221080284 /nfs/dbraw/zinc/08/02/84/221080284.db2.gz JRORPYPDXOLPLV-UHFFFAOYSA-N -1 2 376.132 2.814 50 0 in-vitro GFAALM O=C(COc1ccccc1[P@@](=O)([O-])O)Nc1cccc(Cl)c1Cl ZINC000009419536 221080288 /nfs/dbraw/zinc/08/02/88/221080288.db2.gz JRORPYPDXOLPLV-UHFFFAOYSA-N -1 2 376.132 2.814 50 0 in-vitro GFAALM COc1cc(F)c(S(=O)(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1OC ZINC000045797451 570996689 /nfs/dbraw/zinc/99/66/89/570996689.db2.gz QADFJMNXLIUBSF-CQSZACIVSA-N -1 2 398.456 2.551 50 0 GFAALM O=C([O-])c1cc(F)ccc1NS(=O)(=O)c1cnn(-c2ccccc2F)c1 ZINC000078877888 222297862 /nfs/dbraw/zinc/29/78/62/222297862.db2.gz SEBGORKKOHZATJ-UHFFFAOYSA-N -1 2 379.344 2.650 50 0 GFAALM