smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([N-]S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)c(C(=O)[O-])cc1OC ZINC000013027944 1081231452 /nfs/dbraw/zinc/23/14/52/1081231452.db2.gz PIORTACIJCWJNV-UHFFFAOYSA-N -2 1 416.433 0.850 20 0 HCADML NS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cc3c(cc2C(=O)[O-])OCCO3)cc1 ZINC000013030428 1081232126 /nfs/dbraw/zinc/23/21/26/1081232126.db2.gz GONGGAXQOIAWRS-UHFFFAOYSA-N -2 1 414.417 0.604 20 0 HCADML COC(=O)CNC(=O)c1cccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)c1 ZINC000017440706 1078001787 /nfs/dbraw/zinc/00/17/87/1078001787.db2.gz AILMAZGDQZOBSX-UHFFFAOYSA-N -2 1 405.392 0.372 20 0 HCADML O=C([O-])c1cc2c(cc1[N-]S(=O)(=O)c1ccc3[nH]c(=O)c(=O)[nH]c3c1)OCCO2 ZINC000031555990 1079704258 /nfs/dbraw/zinc/70/42/58/1079704258.db2.gz QLSWTLLDJLACSV-UHFFFAOYSA-N -2 1 419.371 0.487 20 0 HCADML O=C([O-])[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N[N-]C(=O)c3ccccn3)cc2)C1 ZINC000032080893 1080007832 /nfs/dbraw/zinc/00/78/32/1080007832.db2.gz VIWGSOLUZOECQD-NSHDSACASA-N -2 1 404.404 0.142 20 0 HCADML COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)[O-])cc2)cc1C(N)=O ZINC000032082694 1079715389 /nfs/dbraw/zinc/71/53/89/1079715389.db2.gz ZWPNLWUMCNRSOL-UHFFFAOYSA-N -2 1 407.404 0.409 20 0 HCADML COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCC(=O)[O-])cc2)cc1C(N)=O ZINC000032084992 1079715366 /nfs/dbraw/zinc/71/53/66/1079715366.db2.gz BEACLHSEZSTSKL-UHFFFAOYSA-N -2 1 421.431 0.799 20 0 HCADML NC(=O)Cc1ccc([N-]S(=O)(=O)c2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)cc1 ZINC000032096820 1079716093 /nfs/dbraw/zinc/71/60/93/1079716093.db2.gz BVNJWYHHHKPXTN-ZDUSSCGKSA-N -2 1 417.443 0.953 20 0 HCADML NC(=O)Cc1ccc([N-]S(=O)(=O)c2ccc(N3C[C@H](C(=O)[O-])CC3=O)cc2)cc1 ZINC000032096822 1079716348 /nfs/dbraw/zinc/71/63/48/1079716348.db2.gz BVNJWYHHHKPXTN-CYBMUJFWSA-N -2 1 417.443 0.953 20 0 HCADML COC(=O)CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000032588889 1079724534 /nfs/dbraw/zinc/72/45/34/1079724534.db2.gz ZPOQVMOSSYREHZ-UHFFFAOYSA-N -2 1 422.415 0.854 20 0 HCADML O=C([N-][N-]S(=O)(=O)c1ccc(OC(F)F)c(Cl)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000032589102 1077973632 /nfs/dbraw/zinc/97/36/32/1077973632.db2.gz PWDQQQQHTQUMSE-SSDOTTSWSA-N -2 1 418.827 0.686 20 0 HCADML O=C([N-][N-]S(=O)(=O)c1ccc(OC(F)F)c(Cl)c1)[C@H]1CCS(=O)(=O)C1 ZINC000032589103 1077973433 /nfs/dbraw/zinc/97/34/33/1077973433.db2.gz PWDQQQQHTQUMSE-ZETCQYMHSA-N -2 1 418.827 0.686 20 0 HCADML CNS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1 ZINC000032595969 1079725692 /nfs/dbraw/zinc/72/56/92/1079725692.db2.gz MKFNEHRCCIYLPO-UHFFFAOYSA-N -2 1 400.434 0.859 20 0 HCADML COc1cc(S(=O)(=O)[N-]c2cccc(S(N)(=O)=O)c2)cc(C(=O)[O-])c1OC ZINC000045946382 1079812650 /nfs/dbraw/zinc/81/26/50/1079812650.db2.gz DWIPWUGZIAXNDD-UHFFFAOYSA-N -2 1 416.433 0.850 20 0 HCADML CC(=O)NCCc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)[O-])cc2)cc1 ZINC000055564229 1078873143 /nfs/dbraw/zinc/87/31/43/1078873143.db2.gz YMNNQWPZNSZAPO-UHFFFAOYSA-N -2 1 419.459 0.980 20 0 HCADML COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCC(N)=O)c2)cc1C(=O)[O-] ZINC000055589031 1078029482 /nfs/dbraw/zinc/02/94/82/1078029482.db2.gz FKQWDXVTIHTWFF-UHFFFAOYSA-N -2 1 407.404 0.409 20 0 HCADML CCc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(C(=O)NCC(N)=O)c1 ZINC000055589042 1078029401 /nfs/dbraw/zinc/02/94/01/1078029401.db2.gz VKTLIZNKMUKPSH-UHFFFAOYSA-N -2 1 405.432 0.963 20 0 HCADML NC(=O)CNC(=O)c1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1 ZINC000055589055 1080210263 /nfs/dbraw/zinc/21/02/63/1080210263.db2.gz ATXRDRQVXZEVKR-UHFFFAOYSA-N -2 1 407.404 0.166 20 0 HCADML COc1ccc(S(=O)(=O)[N-]c2cc(F)cc(S(N)(=O)=O)c2)cc1C(=O)[O-] ZINC000055678611 1080214310 /nfs/dbraw/zinc/21/43/10/1080214310.db2.gz ZCBIWWYPGXDQTF-UHFFFAOYSA-N -2 1 404.397 0.981 20 0 HCADML NS(=O)(=O)c1cc(F)cc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1 ZINC000055678653 1078031181 /nfs/dbraw/zinc/03/11/81/1078031181.db2.gz LHIFXKNXHGAGBM-UHFFFAOYSA-N -2 1 404.397 0.737 20 0 HCADML NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc3c(c(C(=O)[O-])c2)OCCO3)cc1 ZINC000057115438 1079867452 /nfs/dbraw/zinc/86/74/52/1079867452.db2.gz BJXBKPQEAUCPNV-UHFFFAOYSA-N -2 1 414.417 0.604 20 0 HCADML NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2cc3c(c(C(=O)[O-])c2)OCCO3)c1 ZINC000057115643 1079867496 /nfs/dbraw/zinc/86/74/96/1079867496.db2.gz KXLOPOKQIOLWPH-UHFFFAOYSA-N -2 1 414.417 0.604 20 0 HCADML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(-n3cncn3)nc2)cc2c1OCCO2 ZINC000057117302 1079867406 /nfs/dbraw/zinc/86/74/06/1079867406.db2.gz FPKJLOYDJPRTMH-UHFFFAOYSA-N -2 1 403.376 0.933 20 0 HCADML CCOC(=O)CNC(=O)c1cccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)c1 ZINC000057298099 1080307229 /nfs/dbraw/zinc/30/72/29/1080307229.db2.gz QPQGJLWZOVORTE-UHFFFAOYSA-N -2 1 419.419 0.762 20 0 HCADML O=C([O-])CNC(=O)c1ccc([N-]S(=O)(=O)c2cccc(-n3cnnn3)c2)cc1 ZINC000060165891 1079895920 /nfs/dbraw/zinc/89/59/20/1079895920.db2.gz RRHYVYJKKHSFJI-UHFFFAOYSA-N -2 1 402.392 0.278 20 0 HCADML COCCCNC(=O)[N-][N-]S(=O)(=O)c1cc2c(cc1Br)OCCO2 ZINC000060838299 1073435297 /nfs/dbraw/zinc/43/52/97/1073435297.db2.gz QDRQHWZWCDQEHZ-UHFFFAOYSA-N -2 1 424.273 0.749 20 0 HCADML CC(C)NC(=O)[N-][N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br ZINC000062930801 1074250906 /nfs/dbraw/zinc/25/09/06/1074250906.db2.gz ILFQXSUWUINHCR-UHFFFAOYSA-N -2 1 414.303 0.754 20 0 HCADML CC(C)NC(=O)[N-][N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000062930839 1074250894 /nfs/dbraw/zinc/25/08/94/1074250894.db2.gz BFEYWQUKKWPXEU-UHFFFAOYSA-N -2 1 404.514 0.762 20 0 HCADML Cc1cc(S(=O)(=O)[N-]c2cccc(S(N)(=O)=O)c2)ccc1OCC(=O)[O-] ZINC000063476255 1079935701 /nfs/dbraw/zinc/93/57/01/1079935701.db2.gz JKKQMGYYMQKYKS-UHFFFAOYSA-N -2 1 400.434 0.907 20 0 HCADML CNS(=O)(=O)c1cccc(S(=O)(=O)[N-]NC(=O)c2ccc(Cl)cc2[O-])c1 ZINC000064476741 1078503524 /nfs/dbraw/zinc/50/35/24/1078503524.db2.gz MJGRVQIWFLIZJM-UHFFFAOYSA-N -2 1 419.868 0.577 20 0 HCADML NC(=O)CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1 ZINC000064797120 1079973775 /nfs/dbraw/zinc/97/37/75/1079973775.db2.gz PSIWPFDKEPJFTE-UHFFFAOYSA-N -2 1 405.432 0.720 20 0 HCADML C[C@H](O)CN(C)C(=O)c1cccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)c1 ZINC000462786760 1075521222 /nfs/dbraw/zinc/52/12/22/1075521222.db2.gz BPJARALSAMSLKJ-NSHDSACASA-N -2 1 405.436 0.922 20 0 HCADML Cn1cc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc4nnn([O-])c4c3)c2)nn1 ZINC000462936972 1075562931 /nfs/dbraw/zinc/56/29/31/1075562931.db2.gz VYEHJDGEIBYVOP-UHFFFAOYSA-N -2 1 414.407 0.850 20 0 HCADML COc1cc(C(=O)NC2(c3nn[n-]n3)CCCC2)cc([N-]S(C)(=O)=O)c1OC ZINC000463682223 1075793932 /nfs/dbraw/zinc/79/39/32/1075793932.db2.gz JBEDQPUUYWUVHJ-UHFFFAOYSA-N -2 1 410.456 0.788 20 0 HCADML C[C@@H](CO)CNC(=O)c1cccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)c1 ZINC000491823598 1077265171 /nfs/dbraw/zinc/26/51/71/1077265171.db2.gz DFJOTBQPKNIRRS-LLVKDONJSA-N -2 1 405.436 0.828 20 0 HCADML C[C@H](CO)CNC(=O)c1cccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)c1 ZINC000491823599 1077265135 /nfs/dbraw/zinc/26/51/35/1077265135.db2.gz DFJOTBQPKNIRRS-NSHDSACASA-N -2 1 405.436 0.828 20 0 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O=C(c1cccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)c1)N1CC[C@H](CO)C1 ZINC000497049881 1078125042 /nfs/dbraw/zinc/12/50/42/1078125042.db2.gz KZACXKAVIBYUNL-LBPRGKRZSA-N -2 1 417.447 0.924 20 0 HCADML CC(=O)NCc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCC(=O)[O-])cc2)cc1 ZINC000497960751 1078351357 /nfs/dbraw/zinc/35/13/57/1078351357.db2.gz RLJODNBULOZFMI-UHFFFAOYSA-N -2 1 405.432 0.938 20 0 HCADML O=C(c1cccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)c1)N1CC[C@H](O)C1 ZINC000534493775 1074632738 /nfs/dbraw/zinc/63/27/38/1074632738.db2.gz UJWISWHSTPDAFO-ZDUSSCGKSA-N -2 1 403.420 0.676 20 0 HCADML O=C(c1cccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)c1)N1CC[C@@H](O)C1 ZINC000534494750 1074632732 /nfs/dbraw/zinc/63/27/32/1074632732.db2.gz UJWISWHSTPDAFO-CYBMUJFWSA-N -2 1 403.420 0.676 20 0 HCADML Cc1cc(C(=O)NCCN2CCN(c3ncccn3)CC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000534527098 1074646139 /nfs/dbraw/zinc/64/61/39/1074646139.db2.gz XRUQJWSVXHVZEO-UHFFFAOYSA-N -2 1 410.438 0.086 20 0 HCADML Cc1ccc(F)c([N-]S(=O)(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C)c1C(=O)[O-] ZINC000534881758 1074729795 /nfs/dbraw/zinc/72/97/95/1074729795.db2.gz HHBPARFAQSRDPU-UHFFFAOYSA-N -2 1 408.367 0.981 20 0 HCADML CNC(=O)[C@H](C)NC(=O)c1cccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)c1 ZINC000535254949 1074777106 /nfs/dbraw/zinc/77/71/06/1074777106.db2.gz STUPORXZLKKYAE-JTQLQIEISA-N -2 1 418.435 0.334 20 0 HCADML Cc1cc(C(=O)N2CC[C@@H](OCCN3CCOCC3)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000539797842 1075468290 /nfs/dbraw/zinc/46/82/90/1075468290.db2.gz ZERNCUYWAHCSDN-CYBMUJFWSA-N -2 1 403.439 0.308 20 0 HCADML Cc1cc(C(=O)N2CC[C@H](OCCN3CCOCC3)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000539797843 1075468111 /nfs/dbraw/zinc/46/81/11/1075468111.db2.gz ZERNCUYWAHCSDN-ZDUSSCGKSA-N -2 1 403.439 0.308 20 0 HCADML O=C([O-])Cc1ccc(S(=O)(=O)[N-]c2ccc(C[C@@H]3NC(=O)NC3=O)cc2)cc1 ZINC000539853440 1075494228 /nfs/dbraw/zinc/49/42/28/1075494228.db2.gz FEFRZWCUWZOHGY-HNNXBMFYSA-N -2 1 403.416 0.865 20 0 HCADML O=C([O-])Cc1ccc(S(=O)(=O)[N-]c2ccc(C[C@H]3NC(=O)NC3=O)cc2)cc1 ZINC000539853442 1075494344 /nfs/dbraw/zinc/49/43/44/1075494344.db2.gz FEFRZWCUWZOHGY-OAHLLOKOSA-N -2 1 403.416 0.865 20 0 HCADML COC(=O)C1CCC(NC(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)(C(=O)OC)CC1 ZINC000539906755 1075506313 /nfs/dbraw/zinc/50/63/13/1075506313.db2.gz MBYKAYOFRWDEDI-UHFFFAOYSA-N -2 1 418.406 0.749 20 0 HCADML Cn1cnn(-c2ccc([N-]S(=O)(=O)c3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc2)c1=O ZINC000539943532 1075517617 /nfs/dbraw/zinc/51/76/17/1075517617.db2.gz PVSRPQMIVOUEOV-UHFFFAOYSA-N -3 1 418.387 0.768 20 0 HCADML CC(C)[C@H]1C[C@]([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)(C(=O)[O-])c2ccccc21 ZINC000540503999 1075700150 /nfs/dbraw/zinc/70/01/50/1075700150.db2.gz CKSOTWYQTXSIFT-BFUOFWGJSA-N -2 1 421.475 0.486 20 0 HCADML CC(C)[C@@H]1C[C@@]([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)(C(=O)[O-])c2ccccc21 ZINC000540504001 1075700039 /nfs/dbraw/zinc/70/00/39/1075700039.db2.gz CKSOTWYQTXSIFT-DJJJIMSYSA-N -2 1 421.475 0.486 20 0 HCADML 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HCADML CCS(=O)(=O)N1CCC(CNC(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)CC1 ZINC000542664758 1079564491 /nfs/dbraw/zinc/56/44/91/1079564491.db2.gz RRLRLBFWVNLZSZ-UHFFFAOYSA-N -2 1 409.468 0.536 20 0 HCADML CS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCCc2cccc(C(=O)[O-])n2)c(F)c1 ZINC000542862153 1080365544 /nfs/dbraw/zinc/36/55/44/1080365544.db2.gz QBHBMXPZKXWQSR-UHFFFAOYSA-N -2 1 417.440 0.811 20 0 HCADML Cc1cc([N-]S(=O)(=O)c2ccc(C(=O)NCC(=O)[O-])cc2)ccc1OCCO ZINC000542984831 1080668930 /nfs/dbraw/zinc/66/89/30/1080668930.db2.gz PAXZSEFAGAREAP-UHFFFAOYSA-N -2 1 408.432 0.981 20 0 HCADML CS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(CC(=O)[O-])CC(F)(F)F)c(F)c1 ZINC000547590043 1075842436 /nfs/dbraw/zinc/84/24/36/1075842436.db2.gz ZDDAXFXEEGCITM-UHFFFAOYSA-N -2 1 408.351 0.835 20 0 HCADML Cc1nnnn1-c1cc([N-]S(=O)(=O)c2ccc3c(c2)CC(=O)N3)ccc1C(=O)[O-] ZINC000547609149 1075877598 /nfs/dbraw/zinc/87/75/98/1075877598.db2.gz PDZJTQWFIUJDTJ-UHFFFAOYSA-N -2 1 414.403 0.964 20 0 HCADML CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCC(N)=O)c2)cc1C(=O)[O-] ZINC000556277236 1078578111 /nfs/dbraw/zinc/57/81/11/1078578111.db2.gz ZBTBVXGBQZDGLO-UHFFFAOYSA-N -2 1 421.431 0.799 20 0 HCADML CN(C)S(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(CC(=O)[O-])cc2)c1N ZINC000556349067 1078640147 /nfs/dbraw/zinc/64/01/47/1078640147.db2.gz DXDHGHIGCOUGIJ-UHFFFAOYSA-N -2 1 413.477 0.947 20 0 HCADML CN(CC(N)=O)C(=O)c1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(F)c2)c1 ZINC000556352628 1078650952 /nfs/dbraw/zinc/65/09/52/1078650952.db2.gz WSGMUWUTHGYTKX-UHFFFAOYSA-N -2 1 409.395 0.882 20 0 HCADML Cn1cc(S(=O)(=O)[N-][C@@H](Cc2cccc3ccccc32)C(=O)[O-])c(=O)n(C)c1=O ZINC000556415084 1078720531 /nfs/dbraw/zinc/72/05/31/1078720531.db2.gz NCCFONHKVUKDAW-HNNXBMFYSA-N -2 1 417.443 0.211 20 0 HCADML CN1C(=O)CN(C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])CC1=O ZINC000556818056 1078988220 /nfs/dbraw/zinc/98/82/20/1078988220.db2.gz GQSKBLBOIKHJCK-UHFFFAOYSA-N -2 1 409.445 0.695 20 0 HCADML O=C(NCc1nn[n-]n1)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000599377561 1073614272 /nfs/dbraw/zinc/61/42/72/1073614272.db2.gz VZVGYOJOWMDJRB-UHFFFAOYSA-N -2 1 416.419 0.702 20 0 HCADML COC(=O)CCNC(=O)c1cccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)c1 ZINC000603492705 1073547932 /nfs/dbraw/zinc/54/79/32/1073547932.db2.gz JYWHILOLPAVYIS-UHFFFAOYSA-N -2 1 419.419 0.762 20 0 HCADML COC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)[O-])cc2)cc1 ZINC000603971570 1073670738 /nfs/dbraw/zinc/67/07/38/1073670738.db2.gz ZBBWNAQWBHCNEN-UHFFFAOYSA-N -2 1 422.415 0.854 20 0 HCADML COC(=O)CNC(=O)Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])n(C)c2)cc1 ZINC000603977353 1073673452 /nfs/dbraw/zinc/67/34/52/1073673452.db2.gz SIRHZOXJXNDUDF-UHFFFAOYSA-N -2 1 409.420 0.356 20 0 HCADML COC(=O)COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCC(=O)[O-])cc2)cc1 ZINC000603977564 1073673554 /nfs/dbraw/zinc/67/35/54/1073673554.db2.gz NEDZOZDMKACXAL-UHFFFAOYSA-N -2 1 422.415 0.854 20 0 HCADML O=C([O-])CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)cc1 ZINC000604737243 1073851400 /nfs/dbraw/zinc/85/14/00/1073851400.db2.gz BVOXQFMSOCADII-UHFFFAOYSA-N -2 1 417.443 0.978 20 0 HCADML O=C([O-])CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)NCC3)cc1 ZINC000604972519 1073875567 /nfs/dbraw/zinc/87/55/67/1073875567.db2.gz FHDNHBOHKULGBE-UHFFFAOYSA-N -2 1 403.416 0.588 20 0 HCADML COc1ccc([N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)cc1S(=O)(=O)NC1CC1 ZINC000606827432 1074230258 /nfs/dbraw/zinc/23/02/58/1074230258.db2.gz XBBQEXJKZDBKRZ-UHFFFAOYSA-N -2 1 415.449 0.963 20 0 HCADML Cc1ccc(S(=O)(=O)NCCNC(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)cc1 ZINC000607030401 1074264467 /nfs/dbraw/zinc/26/44/67/1074264467.db2.gz SRBZXVUYOLVAIU-UHFFFAOYSA-N -2 1 417.447 0.761 20 0 HCADML Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000607043759 1074267329 /nfs/dbraw/zinc/26/73/29/1074267329.db2.gz AGGANTKCWVSQJW-UHFFFAOYSA-N -2 1 403.420 0.364 20 0 HCADML Cc1cc(C(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000607043957 1074266587 /nfs/dbraw/zinc/26/65/87/1074266587.db2.gz CMBGSLMRUUSEEU-GFCCVEGCSA-N -2 1 401.423 0.455 20 0 HCADML Cc1cc(C(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000607043966 1074267159 /nfs/dbraw/zinc/26/71/59/1074267159.db2.gz CMBGSLMRUUSEEU-LBPRGKRZSA-N -2 1 401.423 0.455 20 0 HCADML CNS(=O)(=O)Cc1ccc(CNC(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)cc1 ZINC000607044098 1074267700 /nfs/dbraw/zinc/26/77/00/1074267700.db2.gz HGJPUEYVYKOASE-UHFFFAOYSA-N -2 1 417.447 0.724 20 0 HCADML Cc1cc(C(=O)N2CCN([C@H](C)C(=O)NC3CC3)CC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000607044356 1074267900 /nfs/dbraw/zinc/26/79/00/1074267900.db2.gz PXVUBKFNYNSGAG-LLVKDONJSA-N -2 1 400.439 0.169 20 0 HCADML Cc1cc(C(=O)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000607044357 1074267772 /nfs/dbraw/zinc/26/77/72/1074267772.db2.gz PXVUBKFNYNSGAG-NSHDSACASA-N -2 1 400.439 0.169 20 0 HCADML Cc1cc(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000607044471 1074267885 /nfs/dbraw/zinc/26/78/85/1074267885.db2.gz TVOSPTCRBDGBNV-UHFFFAOYSA-N -2 1 414.466 0.515 20 0 HCADML CCOC(=O)C(=C([O-])CSc1n[n-]c2nc(=O)c(C)nn21)c1nc(C)cs1 ZINC000609637862 1078498182 /nfs/dbraw/zinc/49/81/82/1078498182.db2.gz QZRXBELRGXHGSS-JTQLQIEISA-N -2 1 408.465 0.894 20 0 HCADML CCOC(=O)C(=C([O-])CSc1n[n-]c2nc(=O)c(C)nn21)c1nc(C)cs1 ZINC000609637863 1078498024 /nfs/dbraw/zinc/49/80/24/1078498024.db2.gz QZRXBELRGXHGSS-SNVBAGLBSA-N -2 1 408.465 0.894 20 0 HCADML Cn1cc(S(=O)(=O)[N-]c2ccc(CC(=O)N3CCOCC3)cc2)cc1C(=O)[O-] ZINC000615947931 1078706153 /nfs/dbraw/zinc/70/61/53/1078706153.db2.gz NXYXLIXRAUIVSM-UHFFFAOYSA-N -2 1 407.448 0.925 20 0 HCADML CNC(=O)CCNC(=O)c1cccc([N-]S(=O)(=O)c2ccc3nnn([O-])c3c2)c1 ZINC000617072179 1078801509 /nfs/dbraw/zinc/80/15/09/1078801509.db2.gz FMVAKMXJQPCZRI-UHFFFAOYSA-N -2 1 418.435 0.335 20 0 HCADML COC(=O)c1ccc(S(=O)(=O)[N-][C@H](Cc2ccc(CC(=O)[O-])cc2)C(=O)[O-])o1 ZINC000619471822 1078905476 /nfs/dbraw/zinc/90/54/76/1078905476.db2.gz CQWDWPHGQDUDFF-GFCCVEGCSA-N -3 1 411.388 0.668 20 0 HCADML COC(=O)c1ccc(S(=O)(=O)[N-][C@@H](Cc2ccc(CC(=O)[O-])cc2)C(=O)[O-])o1 ZINC000619471823 1078905430 /nfs/dbraw/zinc/90/54/30/1078905430.db2.gz CQWDWPHGQDUDFF-LBPRGKRZSA-N -3 1 411.388 0.668 20 0 HCADML COC(=O)c1coc(S(=O)(=O)[N-][C@H](Cc2ccc(CC(=O)[O-])cc2)C(=O)[O-])c1 ZINC000619471937 1078905423 /nfs/dbraw/zinc/90/54/23/1078905423.db2.gz OPBJUYGRPPAOKM-CYBMUJFWSA-N -3 1 411.388 0.668 20 0 HCADML COC(=O)c1coc(S(=O)(=O)[N-][C@@H](Cc2ccc(CC(=O)[O-])cc2)C(=O)[O-])c1 ZINC000619471938 1078905489 /nfs/dbraw/zinc/90/54/89/1078905489.db2.gz OPBJUYGRPPAOKM-ZDUSSCGKSA-N -3 1 411.388 0.668 20 0 HCADML COc1ccc(NC(=O)c2cc(S(N)(=O)=O)ccc2[O-])cc1[N-]S(C)(=O)=O ZINC000622503865 1079115901 /nfs/dbraw/zinc/11/59/01/1079115901.db2.gz NUBQMZXWQIXICW-UHFFFAOYSA-N -2 1 415.449 0.672 20 0 HCADML CC(=O)NCCc1ccc(S(=O)(=O)[N-]c2ccc(-n3nn[n-]c3=O)cc2)cc1 ZINC000669647588 1073434555 /nfs/dbraw/zinc/43/45/55/1073434555.db2.gz OQGWKRHLIPUTQA-UHFFFAOYSA-N -2 1 402.436 0.847 20 0 HCADML O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-])c1c[n-]n2c1nccc2=O ZINC000670452119 1078385989 /nfs/dbraw/zinc/38/59/89/1078385989.db2.gz OBRUNCVZIZZROD-UHFFFAOYSA-N -2 1 403.420 0.765 20 0 HCADML O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])c1c[n-]n2c1nccc2=O ZINC000670452138 1078386001 /nfs/dbraw/zinc/38/60/01/1078386001.db2.gz YLAOWNLPNWXHFT-UHFFFAOYSA-N -2 1 419.419 0.001 20 0 HCADML Cc1cc(C(=O)NCC2(NS(C)(=O)=O)CCCCC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000673633644 1081377628 /nfs/dbraw/zinc/37/76/28/1081377628.db2.gz DLRVYZSZQRZSDX-UHFFFAOYSA-N -2 1 409.468 0.726 20 0 HCADML O=C([O-])c1cc(F)c(F)c(S(=O)(=O)[N-]CCCn2nc3n(c2=O)CCCC3)c1 ZINC000761263959 1073417565 /nfs/dbraw/zinc/41/75/65/1073417565.db2.gz RISVHXHFZJYKDE-UHFFFAOYSA-N -2 1 416.406 0.726 20 0 HCADML CCS(=O)(=O)[N-]c1cc(OC)ccc1S(=O)(=O)NN=c1nc(OC)cc[n-]1 ZINC000761270212 1073438770 /nfs/dbraw/zinc/43/87/70/1073438770.db2.gz ICQZGYUGJWYTQM-UHFFFAOYSA-N -2 1 417.469 0.561 20 0 HCADML O=C([O-])c1cn(CC[N-]S(=O)(=O)c2cc(Br)cnc2Cl)nn1 ZINC000761398153 1075366718 /nfs/dbraw/zinc/36/67/18/1075366718.db2.gz AZCATELRJRCVPW-UHFFFAOYSA-N -2 1 410.637 0.766 20 0 HCADML COC(=O)c1cc(S(=O)(=O)[N-]CCn2cc(C(=O)[O-])nn2)c(Br)o1 ZINC000761407440 1075421573 /nfs/dbraw/zinc/42/15/73/1075421573.db2.gz UBZBKVMLWHQYCV-UHFFFAOYSA-N -2 1 423.201 0.097 20 0 HCADML O=C(c1ccc(S(=O)(=O)[N-]c2nccs2)cc1)N1CCO[C@@H](c2nn[n-]n2)C1 ZINC000763045119 1078001013 /nfs/dbraw/zinc/00/10/13/1078001013.db2.gz SNFZXGRAHVNRMU-GFCCVEGCSA-N -2 1 421.464 0.671 20 0 HCADML O=C(c1ccc(S(=O)(=O)[N-]c2nccs2)cc1)N1CCO[C@H](c2nn[n-]n2)C1 ZINC000763045121 1078001031 /nfs/dbraw/zinc/00/10/31/1078001031.db2.gz SNFZXGRAHVNRMU-LBPRGKRZSA-N -2 1 421.464 0.671 20 0 HCADML CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(-n3cnnn3)c2)cc1 ZINC000763084405 1078003625 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