smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)cc1 ZINC000015243173 401816250 /nfs/dbraw/zinc/81/62/50/401816250.db2.gz JQGLPKQOIFQUEA-UHFFFAOYSA-N -1 2 313.356 2.256 50 0 DEAALM CCCn1ccnc1C[N@@H+](C)Cc1cccc(-c2nn[nH]n2)c1 ZINC000215917415 402285724 /nfs/dbraw/zinc/28/57/24/402285724.db2.gz WWHQRVVGYBGWKC-UHFFFAOYSA-N -1 2 311.393 2.105 50 0 DEAALM O=C(Oc1ccccc1[P@](=O)([O-])O)c1ccccc1Cl ZINC000004187101 181083465 /nfs/dbraw/zinc/08/34/65/181083465.db2.gz SVMZTUNIGDRJSC-UHFFFAOYSA-N -1 2 312.645 2.362 50 0 DEAALM O=C(Oc1ccccc1[P@@](=O)([O-])O)c1ccccc1Cl ZINC000004187101 181083467 /nfs/dbraw/zinc/08/34/67/181083467.db2.gz SVMZTUNIGDRJSC-UHFFFAOYSA-N -1 2 312.645 2.362 50 0 DEAALM COc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)c1 ZINC000015243141 401816663 /nfs/dbraw/zinc/81/66/63/401816663.db2.gz AIKHMEFNCBYCJW-UHFFFAOYSA-N -1 2 313.356 2.256 50 0 DEAALM O=C([O-])c1c(F)cccc1NS(=O)(=O)c1ccccc1F ZINC000035306758 401898512 /nfs/dbraw/zinc/89/85/12/401898512.db2.gz XBRZAADDLPQETC-UHFFFAOYSA-N -1 2 313.281 2.464 50 0 DEAALM O=C([O-])c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1 ZINC000008104828 401748336 /nfs/dbraw/zinc/74/83/36/401748336.db2.gz MFPMHQIOBYJGJD-UHFFFAOYSA-N -1 2 313.281 2.464 50 0 DEAALM CO[C@@](C)(C(=O)[O-])C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000663039270 425785198 /nfs/dbraw/zinc/78/51/98/425785198.db2.gz IEKBOVJAHXBPQP-LLVKDONJSA-N -1 2 308.117 2.127 50 0 DEAALM O=C([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3[nH]2)c1 ZINC000028047552 401850147 /nfs/dbraw/zinc/85/01/47/401850147.db2.gz CLPLSYMCYPMZOK-UHFFFAOYSA-N -1 2 317.326 2.062 50 0 DEAALM O=C([O-])c1ccc(NS(=O)(=O)c2cccc(F)c2F)cc1 ZINC000065488993 184352899 /nfs/dbraw/zinc/35/28/99/184352899.db2.gz QBFXNECWPLLMBQ-UHFFFAOYSA-N -1 2 313.281 2.464 50 0 DEAALM O=C([O-])c1csc(S(=O)(=O)Nc2cccc(F)c2)c1 ZINC000015243184 401816413 /nfs/dbraw/zinc/81/64/13/401816413.db2.gz BGZJVKKLLGLVBV-UHFFFAOYSA-N -1 2 301.320 2.386 50 0 DEAALM O=C([O-])c1cccc(NS(=O)(=O)c2cccc(F)c2F)c1 ZINC000065489183 184353000 /nfs/dbraw/zinc/35/30/00/184353000.db2.gz SRIMKKIMJHYZBM-UHFFFAOYSA-N -1 2 313.281 2.464 50 0 DEAALM O=C([O-])c1ccc(F)c(S(=O)(=O)Nc2cccc(F)c2)c1 ZINC000000467060 401698958 /nfs/dbraw/zinc/69/89/58/401698958.db2.gz VOLPBMQRUWUEBH-UHFFFAOYSA-N -1 2 313.281 2.464 50 0 DEAALM C[NH+](C)CCN(Cc1ccco1)C(=O)c1c(O)cc(F)cc1F ZINC000088463237 185251820 /nfs/dbraw/zinc/25/18/20/185251820.db2.gz LBWGDMXBEVYVAM-UHFFFAOYSA-N -1 2 324.327 2.467 50 0 DEAALM O=C([O-])c1cccc(OCC(=O)NCc2ccccc2F)c1 ZINC000013419290 181848842 /nfs/dbraw/zinc/84/88/42/181848842.db2.gz WFTIBNRGUTUHSN-UHFFFAOYSA-N -1 2 303.289 2.219 50 0 DEAALM Cc1cc(NS(=O)(=O)c2cnn(C(C)C)c2)ccc1C(=O)[O-] ZINC000356722069 404667315 /nfs/dbraw/zinc/66/73/15/404667315.db2.gz LLVSZRFFBSHRQB-UHFFFAOYSA-N -1 2 323.374 2.271 50 0 DEAALM CC(C)c1ccc(NS(=O)(=O)c2cnn(C)c2)c(C(=O)[O-])c1 ZINC000055600613 402084871 /nfs/dbraw/zinc/08/48/71/402084871.db2.gz SCDJMNVXEWWKCJ-UHFFFAOYSA-N -1 2 323.374 2.043 50 0 DEAALM O=C([O-])c1ccccc1NS(=O)(=O)c1cc(F)ccc1F ZINC000003220766 401722483 /nfs/dbraw/zinc/72/24/83/401722483.db2.gz ISPOPAJGXYBVHV-UHFFFAOYSA-N -1 2 313.281 2.464 50 0 DEAALM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(C(C)C)c1 ZINC000075582448 401763349 /nfs/dbraw/zinc/76/33/49/401763349.db2.gz TVQDKWLBEMTJEM-UHFFFAOYSA-N -1 2 323.374 2.271 50 0 DEAALM COc1ccccc1NS(=O)(=O)c1csc(C(=O)[O-])c1 ZINC000016622796 401819713 /nfs/dbraw/zinc/81/97/13/401819713.db2.gz GCRISVAAXSDGOP-UHFFFAOYSA-N -1 2 313.356 2.256 50 0 DEAALM Cc1ccccc1CNC(=O)COc1ccc(CC(=O)[O-])cc1 ZINC000013421452 181848807 /nfs/dbraw/zinc/84/88/07/181848807.db2.gz SRYGCMQHILKGNN-UHFFFAOYSA-N -1 2 313.353 2.317 50 0 DEAALM Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)nc1 ZINC000072758560 191227463 /nfs/dbraw/zinc/22/74/63/191227463.db2.gz TXWSQUGHOPOIEQ-UHFFFAOYSA-N -1 2 316.722 2.135 50 0 DEAALM O=C(CS(=O)(=O)C=C([O-])c1ccccc1)c1ccccc1 ZINC000000230281 401691928 /nfs/dbraw/zinc/69/19/28/401691928.db2.gz VXZKWVJFIXGRKM-UHFFFAOYSA-N -1 2 302.351 2.167 50 0 DEAALM O=C([O-])c1cc(F)ccc1NS(=O)(=O)c1cccs1 ZINC000021007701 182259439 /nfs/dbraw/zinc/25/94/39/182259439.db2.gz HSNPMHHWJIJUPA-UHFFFAOYSA-N -1 2 301.320 2.386 50 0 DEAALM O=C([O-])c1cccc(NS(=O)(=O)c2cccnc2Cl)c1 ZINC000022756718 182333459 /nfs/dbraw/zinc/33/34/59/182333459.db2.gz YYJQLEKPBXSNKJ-UHFFFAOYSA-N -1 2 312.734 2.234 50 0 DEAALM O=C([O-])c1cc(NS(=O)(=O)c2cccs2)ccc1F ZINC000024754222 182389655 /nfs/dbraw/zinc/38/96/55/182389655.db2.gz IOVROWQESIVPQC-UHFFFAOYSA-N -1 2 301.320 2.386 50 0 DEAALM O=c1nc(-c2cccc(NS(=O)(=O)c3cccs3)c2)[n-]o1 ZINC000071857476 402288622 /nfs/dbraw/zinc/28/86/22/402288622.db2.gz AAUBQUIZAVOJLH-UHFFFAOYSA-N -1 2 323.355 2.305 50 0 DEAALM Cn1c(CSc2n[nH]c(=O)[n-]2)nnc1-c1ccc(Cl)cc1 ZINC000194622496 201264155 /nfs/dbraw/zinc/26/41/55/201264155.db2.gz ZARRTEUYWLVKFQ-UHFFFAOYSA-N -1 2 322.781 2.252 50 0 DEAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccc(F)cc2)c1 ZINC000015243157 401816676 /nfs/dbraw/zinc/81/66/76/401816676.db2.gz ZKFPXKWTUQTGED-UHFFFAOYSA-N -1 2 301.320 2.386 50 0 DEAALM O=C([O-])c1cc(F)ccc1NS(=O)(=O)c1ccccc1F ZINC000020554680 401824576 /nfs/dbraw/zinc/82/45/76/401824576.db2.gz UBUCVRTVNKYIFU-UHFFFAOYSA-N -1 2 313.281 2.464 50 0 DEAALM O=C([O-])c1cccc(NS(=O)(=O)c2cc(F)ccc2F)c1 ZINC000008104819 401748200 /nfs/dbraw/zinc/74/82/00/401748200.db2.gz CBJMMDSCYYTLID-UHFFFAOYSA-N -1 2 313.281 2.464 50 0 DEAALM CC(C)c1cccc(S(=O)(=O)Nc2cnn(C)c2C(=O)[O-])c1 ZINC000536992634 284981732 /nfs/dbraw/zinc/98/17/32/284981732.db2.gz PRACCJNPJOULEI-UHFFFAOYSA-N -1 2 323.374 2.043 50 0 DEAALM O=C([O-])c1sccc1S(=O)(=O)Nc1cccc2c[nH]nc21 ZINC000035225138 401897053 /nfs/dbraw/zinc/89/70/53/401897053.db2.gz GOHHDOBWJVKUNO-UHFFFAOYSA-N -1 2 323.355 2.123 50 0 DEAALM CCn1nccc1S(=O)(=O)Nc1cc(C)c(C)cc1C(=O)[O-] ZINC000279860298 402965303 /nfs/dbraw/zinc/96/53/03/402965303.db2.gz FPVRSQBVLIXXKA-UHFFFAOYSA-N -1 2 323.374 2.019 50 0 DEAALM O=C([O-])c1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1 ZINC000036748163 401907718 /nfs/dbraw/zinc/90/77/18/401907718.db2.gz KYSPWIZLQKKFMO-UHFFFAOYSA-N -1 2 313.281 2.464 50 0 DEAALM CCn1cc(S(=O)(=O)Nc2c(C)cc(C)cc2C(=O)[O-])cn1 ZINC000066584825 184417456 /nfs/dbraw/zinc/41/74/56/184417456.db2.gz AFVYMEFQPWDWIS-UHFFFAOYSA-N -1 2 323.374 2.019 50 0 DEAALM CC[C@@H]1C[N@@H+]([C@@H](C)c2nc(C)cc(=O)[nH]2)CCN1CC(F)F ZINC000192713719 402745714 /nfs/dbraw/zinc/74/57/14/402745714.db2.gz KWMFCERWIHCLQQ-NWDGAFQWSA-N -1 2 314.380 2.213 50 0 DEAALM CC(C)c1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccn(C)n1 ZINC000055575075 402084462 /nfs/dbraw/zinc/08/44/62/402084462.db2.gz CZFCRJWVMWLZQK-UHFFFAOYSA-N -1 2 323.374 2.043 50 0 DEAALM O=C([O-])c1ccccc1NN=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000004753948 353992396 /nfs/dbraw/zinc/99/23/96/353992396.db2.gz LUOFKJFIXLBMLT-UHFFFAOYSA-N -1 2 301.258 2.445 50 0 DEAALM O=C([O-])CSC(=S)Nc1ccccc1N1CCOCC1 ZINC000098086248 402136530 /nfs/dbraw/zinc/13/65/30/402136530.db2.gz UHERRIMNXIKSGV-UHFFFAOYSA-N -1 2 312.416 2.038 50 0 DEAALM O=C([O-])C(COc1ccccc1)(Cc1ccccc1)C(=O)O ZINC000005577405 304027010 /nfs/dbraw/zinc/02/70/10/304027010.db2.gz PCXOYCCQYSXIEO-UHFFFAOYSA-N -1 2 300.310 2.464 50 0 DEAALM O=C([O-])c1cc(Nc2nnc(-c3ccccc3)c(=O)[nH]2)ccc1O ZINC000073647939 191336383 /nfs/dbraw/zinc/33/63/83/191336383.db2.gz UMVZOGYVSCDJCQ-UHFFFAOYSA-N -1 2 324.296 2.392 50 0 DEAALM CC[C@H]1C[N@@H+]([C@@H](C)c2nc(C)cc(=O)[nH]2)CCN1CC(F)F ZINC000192713731 402745800 /nfs/dbraw/zinc/74/58/00/402745800.db2.gz KWMFCERWIHCLQQ-RYUDHWBXSA-N -1 2 314.380 2.213 50 0 DEAALM O=C([O-])[C@H]1C[N@@H+](Cc2cc(C[NH+]3CCCCC3)cs2)CCO1 ZINC000534637667 334309824 /nfs/dbraw/zinc/30/98/24/334309824.db2.gz ORHPHUDBDGBZIO-OAHLLOKOSA-N -1 2 324.446 2.019 50 0 DEAALM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(F)cc1F ZINC000003195880 401722678 /nfs/dbraw/zinc/72/26/78/401722678.db2.gz JYNGFJAOVXUSBT-UHFFFAOYSA-N -1 2 313.281 2.464 50 0 DEAALM CCc1ccc(S(=O)(=O)Nc2ccc3nn[nH]c3c2)cc1 ZINC000079021044 401868702 /nfs/dbraw/zinc/86/87/02/401868702.db2.gz ZJRRNZRIXGDKFF-UHFFFAOYSA-N -1 2 302.359 2.321 50 0 DEAALM O=C1CC(c2ccccc2)=NN1c1ccccc1S(=O)(=O)[O-] ZINC000005278876 181225841 /nfs/dbraw/zinc/22/58/41/181225841.db2.gz LJMVVICUDHEKNL-UHFFFAOYSA-N -1 2 316.338 2.074 50 0 DEAALM COc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000015243143 401816713 /nfs/dbraw/zinc/81/67/13/401816713.db2.gz XQDGFRAMGYJMOI-UHFFFAOYSA-N -1 2 313.356 2.256 50 0 DEAALM CCc1oncc1NS(=O)(=O)c1cc(C)c(C)c(C(=O)[O-])c1 ZINC000337852320 523064764 /nfs/dbraw/zinc/06/47/64/523064764.db2.gz JUUBYIYUILERLA-UHFFFAOYSA-N -1 2 324.358 2.353 50 0 DEAALM Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)[O-])cc1C ZINC000014097359 401807136 /nfs/dbraw/zinc/80/71/36/401807136.db2.gz TWACVOPJWLNECY-UHFFFAOYSA-N -1 2 310.331 2.099 50 0 DEAALM CC(C)c1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cnn(C)c1 ZINC000055588773 183992026 /nfs/dbraw/zinc/99/20/26/183992026.db2.gz NIVZNBONGFRJQX-UHFFFAOYSA-N -1 2 323.374 2.043 50 0 DEAALM O=C(Oc1ccccc1)c1c(Cl)cccc1[P@](=O)([O-])O ZINC000002311110 401713073 /nfs/dbraw/zinc/71/30/73/401713073.db2.gz JOGSEHLNNOFGKW-UHFFFAOYSA-N -1 2 312.645 2.362 50 0 DEAALM O=C(Oc1ccccc1)c1c(Cl)cccc1[P@@](=O)([O-])O ZINC000002311110 401713075 /nfs/dbraw/zinc/71/30/75/401713075.db2.gz JOGSEHLNNOFGKW-UHFFFAOYSA-N -1 2 312.645 2.362 50 0 DEAALM Cc1noc(C)c1NS(=O)(=O)c1cc(C(=O)[O-])c(C)cc1C ZINC000089570273 401952254 /nfs/dbraw/zinc/95/22/54/401952254.db2.gz UGRZZHLQIDEZSJ-UHFFFAOYSA-N -1 2 324.358 2.407 50 0 DEAALM O=C([O-])c1ccc(N=Cc2cc([N+](=O)[O-])ccc2O)cc1O ZINC000252591324 402659147 /nfs/dbraw/zinc/65/91/47/402659147.db2.gz AZNNBSQVEIRBQR-UHFFFAOYSA-N -1 2 302.242 2.455 50 0 DEAALM CCc1noc(C)c1NS(=O)(=O)c1ccc(C(=O)[O-])c(C)c1 ZINC000350803787 404473806 /nfs/dbraw/zinc/47/38/06/404473806.db2.gz VBBFUMCHXPWQJY-UHFFFAOYSA-N -1 2 324.358 2.353 50 0 DEAALM CCn1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)cn1 ZINC000024577282 182383863 /nfs/dbraw/zinc/38/38/63/182383863.db2.gz UPMDKUPVAYCQSQ-UHFFFAOYSA-N -1 2 323.374 2.019 50 0 DEAALM N#Cc1ccccc1NS(=O)(=O)c1ccccc1C(=O)[O-] ZINC000006024065 353995446 /nfs/dbraw/zinc/99/54/46/353995446.db2.gz TZXSSRBJCAEYAJ-UHFFFAOYSA-N -1 2 302.311 2.057 50 0 DEAALM O=C([O-])c1ccc(S(=O)(=O)Nc2cccc(F)c2)c(F)c1 ZINC000076081893 401781396 /nfs/dbraw/zinc/78/13/96/401781396.db2.gz NDDHPKQBGPYCOZ-UHFFFAOYSA-N -1 2 313.281 2.464 50 0 DEAALM O=C([O-])c1c(F)cccc1NS(=O)(=O)c1cccs1 ZINC000035306773 401898359 /nfs/dbraw/zinc/89/83/59/401898359.db2.gz WOLZUDYXGFKTHN-UHFFFAOYSA-N -1 2 301.320 2.386 50 0 DEAALM Cc1n[nH]cc1S(=O)(=O)Nc1c(C(=O)[O-])cccc1C(C)C ZINC000264772020 300905572 /nfs/dbraw/zinc/90/55/72/300905572.db2.gz PHCNUZFKIKVESW-UHFFFAOYSA-N -1 2 323.374 2.341 50 0 DEAALM CCOc1cccc(S(=O)(=O)Nc2ccc3n[nH]nc3c2)c1 ZINC000390835639 540134880 /nfs/dbraw/zinc/13/48/80/540134880.db2.gz SYRQKVBGEKMNJS-UHFFFAOYSA-N -1 2 318.358 2.157 50 0 DEAALM CCOc1cccc(S(=O)(=O)Nc2ccc3nn[nH]c3c2)c1 ZINC000390835639 540134885 /nfs/dbraw/zinc/13/48/85/540134885.db2.gz SYRQKVBGEKMNJS-UHFFFAOYSA-N -1 2 318.358 2.157 50 0 DEAALM O=C([O-])c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1 ZINC000007053747 401735881 /nfs/dbraw/zinc/73/58/81/401735881.db2.gz HIEGIMBCOOKVBG-UHFFFAOYSA-N -1 2 313.281 2.464 50 0 DEAALM O=C([O-])CCc1nnc(SCc2ccc(F)cc2)[nH]c1=O ZINC000009691996 401764887 /nfs/dbraw/zinc/76/48/87/401764887.db2.gz VRHDDCNZBJHBRH-UHFFFAOYSA-N -1 2 309.322 2.026 50 0 DEAALM O=C([O-])CCn1c(S)nc2c(-c3ccccc3)c[nH]c2c1=O ZINC000100071633 402139775 /nfs/dbraw/zinc/13/97/75/402139775.db2.gz QAPJJEUQYDOGPL-UHFFFAOYSA-N -1 2 315.354 2.155 50 0 DEAALM O=C(Nc1c(O)c(Cl)cc(Cl)c1Cl)c1n[nH]c(=O)[n-]1 ZINC000097032123 185399499 /nfs/dbraw/zinc/39/94/99/185399499.db2.gz BJJHGIUAQIUPQT-UHFFFAOYSA-N -1 2 323.523 2.428 50 0 DEAALM O=C([O-])Cc1ccc(OCC(=O)NCc2ccccc2F)cc1 ZINC000013421440 181848828 /nfs/dbraw/zinc/84/88/28/181848828.db2.gz PNWQVUMMLMACJN-UHFFFAOYSA-N -1 2 317.316 2.148 50 0 DEAALM CO[C@](C)(C(=O)[O-])C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000663039272 425784701 /nfs/dbraw/zinc/78/47/01/425784701.db2.gz IEKBOVJAHXBPQP-NSHDSACASA-N -1 2 308.117 2.127 50 0 DEAALM O=C([O-])c1csc(S(=O)(=O)Nc2cccc3n[nH]cc32)c1 ZINC000037789790 401917024 /nfs/dbraw/zinc/91/70/24/401917024.db2.gz RELPFFSBUCVXTK-UHFFFAOYSA-N -1 2 323.355 2.123 50 0 DEAALM Cc1cc(S(=O)(=O)Nc2ccc(F)nc2)sc1C(=O)[O-] ZINC000165782327 355975542 /nfs/dbraw/zinc/97/55/42/355975542.db2.gz FDXFDLIWJGGVPF-UHFFFAOYSA-N -1 2 316.335 2.090 50 0 DEAALM O=C([O-])[C@@H]1C[N@@H+](Cc2cc(C[NH+]3CCCCC3)cs2)CCO1 ZINC000534637666 334309801 /nfs/dbraw/zinc/30/98/01/334309801.db2.gz ORHPHUDBDGBZIO-HNNXBMFYSA-N -1 2 324.446 2.019 50 0 DEAALM