smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)CCCC[C@H]1CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC000824802750 607779975 /nfs/dbraw/zinc/77/99/75/607779975.db2.gz PONQDKWFYAFGKY-VIFPVBQESA-N -2 1 328.380 2.006 20 30 EEEDML N#Cc1cc([O-])cc(C(=O)Nc2nc(CCCC(=O)[O-])cs2)c1 ZINC001610625929 1352255342 /nfs/dbraw/zinc/25/53/42/1352255342.db2.gz GMYYFCZMQCBNQP-UHFFFAOYSA-N -2 1 331.353 2.380 20 30 EEEDML C#CCOc1cccc([N-]S(=O)(=O)c2cccc(CC(=O)[O-])c2)c1 ZINC001588504110 983546377 /nfs/dbraw/zinc/54/63/77/983546377.db2.gz HNDYPRAGHNZOBW-UHFFFAOYSA-N -2 1 345.376 2.127 20 30 EEEDML Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc([O-])cc2F)n1 ZINC000773570120 577352178 /nfs/dbraw/zinc/35/21/78/577352178.db2.gz YJMSNWABRXWYMU-LLVKDONJSA-N -2 1 334.328 2.330 20 30 EEEDML N#CCOc1ccc([N-]S(=O)(=O)c2ccsc2C(=O)[O-])cc1 ZINC001601074436 1350202859 /nfs/dbraw/zinc/20/28/59/1350202859.db2.gz YJVAZRAJAVWXFU-UHFFFAOYSA-N -2 1 338.366 2.149 20 30 EEEDML N#Cc1ccc(C(=O)NC[C@@H](Cc2cccc(F)c2)C(=O)[O-])cc1[O-] ZINC001608200033 1351646037 /nfs/dbraw/zinc/64/60/37/1351646037.db2.gz BIABOLLFCQALGN-CQSZACIVSA-N -2 1 342.326 2.076 20 30 EEEDML C=CCCC[C@H](NC(=O)c1c(C)nc(C(C)(C)C)[n-]c1=O)C(=O)[O-] ZINC001588794109 984224899 /nfs/dbraw/zinc/22/48/99/984224899.db2.gz LLYUVVUTXXJSHX-NSHDSACASA-N -2 1 335.404 2.327 20 30 EEEDML C#CCN(Cc1ccccc1)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000491096952 468300138 /nfs/dbraw/zinc/30/01/38/468300138.db2.gz YESRTLIEYXRICK-UHFFFAOYSA-N -2 1 348.362 2.020 20 30 EEEDML CC[C@H](C)c1ccc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1 ZINC000820882604 606694196 /nfs/dbraw/zinc/69/41/96/606694196.db2.gz VBVARRHLBFEACE-VIFPVBQESA-N -2 1 336.359 2.227 20 30 EEEDML N#CCc1ccccc1[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1 ZINC000193359830 1298387284 /nfs/dbraw/zinc/38/72/84/1298387284.db2.gz IXNOSQQWLHPQPZ-UHFFFAOYSA-N -2 1 334.328 2.391 20 30 EEEDML CCc1oc2ccccc2c1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC001604587321 1350965519 /nfs/dbraw/zinc/96/55/19/1350965519.db2.gz FMRSDDOLMVMAHL-UHFFFAOYSA-N -2 1 348.326 2.022 20 30 EEEDML N#Cc1cc(F)ccc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1F ZINC000427288678 467148930 /nfs/dbraw/zinc/14/89/30/467148930.db2.gz MTCZCAZSKRSRCF-UHFFFAOYSA-N -2 1 338.291 2.335 20 30 EEEDML C=CCC[C@H]([N-]S(=O)(=O)c1c(Cl)ccnc1Cl)C(=O)[O-] ZINC000776596064 577463932 /nfs/dbraw/zinc/46/39/32/577463932.db2.gz CISNPMVJLOBBPO-QMMMGPOBSA-N -2 1 339.200 2.086 20 30 EEEDML CSc1nc(C)c(CCC(=O)Nc2cc(C#N)ccc2[O-])c(=O)[n-]1 ZINC000759713029 577648449 /nfs/dbraw/zinc/64/84/49/577648449.db2.gz DIHHLPOSGHZNAG-UHFFFAOYSA-N -2 1 344.396 2.361 20 30 EEEDML C#CCOc1ccc([N-]S(=O)(=O)c2cccc(F)c2C(=O)[O-])cc1 ZINC000825631344 601860592 /nfs/dbraw/zinc/86/05/92/601860592.db2.gz BXTGYWVPBWCSKS-UHFFFAOYSA-N -2 1 349.339 2.337 20 30 EEEDML CC(=NNc1nc(=O)c2cnn(C)c2[n-]1)[C@@H](C)CCCCC(=O)[O-] ZINC000814847958 604397616 /nfs/dbraw/zinc/39/76/16/604397616.db2.gz KHXXZOZGAHMIOF-VIFPVBQESA-N -2 1 334.380 2.138 20 30 EEEDML N#Cc1ccccc1C[NH+]1CC[C@H](OCCCC[P@@](=O)([O-])O)C1 ZINC001225018871 1300832513 /nfs/dbraw/zinc/83/25/13/1300832513.db2.gz KHRBMSOQGRKZET-INIZCTEOSA-N -2 1 338.344 2.107 20 30 EEEDML N#Cc1cc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])ccn1 ZINC001251390095 1317454632 /nfs/dbraw/zinc/45/46/32/1317454632.db2.gz RLIAWWLDRYGUNA-UHFFFAOYSA-N -2 1 344.179 2.188 20 30 EEEDML CNc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)[O-])c1 ZINC000439243995 267354666 /nfs/dbraw/zinc/35/46/66/267354666.db2.gz FLRLWHHXSKBDAE-UHFFFAOYSA-N -2 1 345.380 2.407 20 30 EEEDML COc1cc([N-]S(=O)(=O)c2cc(C#N)ccc2C)ccc1C(=O)[O-] ZINC000326878931 465045069 /nfs/dbraw/zinc/04/50/69/465045069.db2.gz BSPMBEOGCMOMJU-UHFFFAOYSA-N -2 1 346.364 2.374 20 30 EEEDML N#CCc1ccccc1S(=O)(=O)[N-]c1ccc(CC(=O)[O-])cc1 ZINC000355837319 465274259 /nfs/dbraw/zinc/27/42/59/465274259.db2.gz FNHGWJBUHMAMCC-UHFFFAOYSA-N -2 1 330.365 2.181 20 30 EEEDML N#Cc1cc([N-]S(=O)(=O)c2cc(F)cc(C(=O)[O-])c2)ccc1F ZINC000362306475 465645997 /nfs/dbraw/zinc/64/59/97/465645997.db2.gz SOVNUQGWMSMUAI-UHFFFAOYSA-N -2 1 338.291 2.335 20 30 EEEDML COc1c([O-])c(C=NNc2ccccc2C(=O)[O-])ccc1[N+](=O)[O-] ZINC000773027258 577311508 /nfs/dbraw/zinc/31/15/08/577311508.db2.gz YIWBITWNNRTQAF-UHFFFAOYSA-N -2 1 331.284 2.453 20 30 EEEDML N#Cc1cc([N-]S(=O)(=O)c2cc(F)ccc2C(=O)[O-])ccc1F ZINC000739099047 578038473 /nfs/dbraw/zinc/03/84/73/578038473.db2.gz PROOXLFRLULXFH-UHFFFAOYSA-N -2 1 338.291 2.335 20 30 EEEDML O=C(C=Cc1ccc([O-])c([N+](=O)[O-])c1)c1ccc(-c2nn[n-]n2)s1 ZINC000826401351 608093281 /nfs/dbraw/zinc/09/32/81/608093281.db2.gz WIRGQKGHCQRJGZ-RQOWECAXSA-N -2 1 343.324 2.438 20 30 EEEDML Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(C#N)ccc1O ZINC000176817029 679412970 /nfs/dbraw/zinc/41/29/70/679412970.db2.gz BWAPASAXYAMWLY-UHFFFAOYSA-N -2 1 336.351 2.012 20 30 EEEDML C#C[C@H]([N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F)C(C)C ZINC000313303172 963636198 /nfs/dbraw/zinc/63/61/98/963636198.db2.gz LUXWBIGNGYQGIF-JTQLQIEISA-N -2 1 333.768 2.113 20 30 EEEDML O=C([O-])c1cc(NN=Cc2ccc(-c3nnn[n-]3)o2)ccc1Cl ZINC000823387548 599333645 /nfs/dbraw/zinc/33/36/45/599333645.db2.gz OKUCUUXLWBOGKR-UHFFFAOYSA-N -2 1 332.707 2.257 20 30 EEEDML O=C([O-])c1cc(NN=Cc2ccc(-c3nn[n-]n3)o2)ccc1Cl ZINC000823387548 599333648 /nfs/dbraw/zinc/33/36/48/599333648.db2.gz OKUCUUXLWBOGKR-UHFFFAOYSA-N -2 1 332.707 2.257 20 30 EEEDML CC(C)c1nc(-c2nn[n-]n2)c(N=NC2CC[C@@H](C(=O)[O-])[C@H](C)C2)o1 ZINC001589773347 1349034819 /nfs/dbraw/zinc/03/48/19/1349034819.db2.gz CUVPVMASVOJQBF-PSASIEDQSA-N -2 1 347.379 2.267 20 30 EEEDML COc1ccc(C(=O)[O-])c([N-]S(=O)(=O)c2cc(C#N)ccc2C)c1 ZINC000325840066 160543108 /nfs/dbraw/zinc/54/31/08/160543108.db2.gz YHMLTRUIAXWBSC-UHFFFAOYSA-N -2 1 346.364 2.374 20 30 EEEDML N#Cc1cccc(S(=O)(=O)[N-]c2ccc(OCCC(=O)[O-])cc2)c1 ZINC000349000673 465913717 /nfs/dbraw/zinc/91/37/17/465913717.db2.gz FYWPYBIVJHSOFH-UHFFFAOYSA-N -2 1 346.364 2.213 20 30 EEEDML O=C(C=Cc1ccc(-c2nn[n-]n2)s1)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000826400308 607531276 /nfs/dbraw/zinc/53/12/76/607531276.db2.gz VEWHLJXKYFXGRR-GORDUTHDSA-N -2 1 343.324 2.438 20 30 EEEDML C=CCCC[C@@H]([N-]S(=O)(=O)c1ccc(F)c(F)c1F)C(=O)[O-] ZINC000899944723 693935510 /nfs/dbraw/zinc/93/55/10/693935510.db2.gz UTNBRFHFCKAIQO-SECBINFHSA-N -2 1 337.319 2.192 20 30 EEEDML N#Cc1cccc([O-])c1[N-]S(=O)(=O)Cc1noc2ccccc12 ZINC001194099612 1282908410 /nfs/dbraw/zinc/90/84/10/1282908410.db2.gz SXJFHOYPFFAASX-UHFFFAOYSA-N -2 1 329.337 2.347 20 30 EEEDML N#Cc1c(F)cc([N-]S(=O)(=O)c2ccccc2C(=O)[O-])cc1F ZINC001198790315 1285336800 /nfs/dbraw/zinc/33/68/00/1285336800.db2.gz RJAQYYFTTMAPOD-UHFFFAOYSA-N -2 1 338.291 2.335 20 30 EEEDML COc1cc(C#N)cc([N-]S(=O)(=O)c2ccccc2C(=O)[O-])c1 ZINC001198789901 1285337287 /nfs/dbraw/zinc/33/72/87/1285337287.db2.gz LKARRIPHFYAPOE-UHFFFAOYSA-N -2 1 332.337 2.066 20 30 EEEDML N#Cc1cccc2c1CC[C@H]2[N-]C(=O)C(F)(F)C(F)(F)C(=O)[O-] ZINC001180176574 800286158 /nfs/dbraw/zinc/28/61/58/800286158.db2.gz HLWUDBOHQTXSTQ-SNVBAGLBSA-N -2 1 330.237 2.017 20 30 EEEDML CC1(C)C[C@]1(C#N)[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F ZINC001593864471 996665996 /nfs/dbraw/zinc/66/59/96/996665996.db2.gz UQDDZBKAGPTLBO-CYBMUJFWSA-N -2 1 346.767 2.148 20 30 EEEDML CCC[C@H](CCCC[N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)[O-] ZINC000554533241 468415547 /nfs/dbraw/zinc/41/55/47/468415547.db2.gz RCEARBMRMSWISY-LLVKDONJSA-N -2 1 328.390 2.101 20 30 EEEDML COc1ccc(C(=O)[O-])c([N-]S(=O)(=O)c2cccc(C#N)c2)c1 ZINC000321999129 466628606 /nfs/dbraw/zinc/62/86/06/466628606.db2.gz XIVUZCVIBSBUMY-UHFFFAOYSA-N -2 1 332.337 2.066 20 30 EEEDML N#CCc1cccc(S(=O)(=O)[N-]c2cccc(F)c2C(=O)[O-])c1 ZINC000619462148 469615044 /nfs/dbraw/zinc/61/50/44/469615044.db2.gz IBHDTNADWYBXIR-UHFFFAOYSA-N -2 1 334.328 2.391 20 30 EEEDML CCN(CC)c1ccnc([N-]N=C2Oc3cc([O-])cc(C)c3C2=O)n1 ZINC000762618827 577704564 /nfs/dbraw/zinc/70/45/64/577704564.db2.gz YJKKENYLUYATNF-UHFFFAOYSA-N -2 1 341.371 2.338 20 30 EEEDML C[C@H](NC(=O)c1ccc(C#N)c([O-])c1)[C@H](Cc1ccccc1)C(=O)[O-] ZINC001609770342 1352080646 /nfs/dbraw/zinc/08/06/46/1352080646.db2.gz UQGMWJFKIQQXBI-LRDDRELGSA-N -2 1 338.363 2.326 20 30 EEEDML COc1cc(C#N)cnc1NC1(P(=O)([O-])[O-])Cc2ccccc2C1 ZINC001167932733 780968667 /nfs/dbraw/zinc/96/86/67/780968667.db2.gz WLTDMAULUQUIMH-UHFFFAOYSA-N -2 1 345.295 2.047 20 30 EEEDML CCCCCCC[C@@]1(C)NC(=O)N([N-]C(=O)c2ncccc2[O-])C1=O ZINC000793987990 810626529 /nfs/dbraw/zinc/62/65/29/810626529.db2.gz WUALDCNWHWEDBS-QGZVFWFLSA-N -2 1 348.403 2.103 20 30 EEEDML C#CCOc1cccc([N-]S(=O)(=O)c2ccc(F)cc2C(=O)[O-])c1 ZINC000833366538 604743995 /nfs/dbraw/zinc/74/39/95/604743995.db2.gz CBCNNIONWRTKPL-UHFFFAOYSA-N -2 1 349.339 2.337 20 30 EEEDML COc1cc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)ccc1C#N ZINC001260190070 1319820955 /nfs/dbraw/zinc/82/09/55/1319820955.db2.gz ZFUDAMGDAYVGPH-UHFFFAOYSA-N -2 1 332.337 2.066 20 30 EEEDML C=C(Cl)C[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F ZINC000160972893 959161565 /nfs/dbraw/zinc/16/15/65/959161565.db2.gz UEFBNLBNCXNWED-UHFFFAOYSA-N -2 1 328.148 2.208 20 30 EEEDML C#CC[C@H](C)Oc1c(O)c(O)ccc1C(=O)c1cc(O)c([O-])c(O)c1 ZINC001229788852 1302946056 /nfs/dbraw/zinc/94/60/56/1302946056.db2.gz BUKQODXWCIEOOG-VIFPVBQESA-N -2 1 344.319 2.236 20 30 EEEDML N#Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1F ZINC001260215258 1319834475 /nfs/dbraw/zinc/83/44/75/1319834475.db2.gz PHTWJKLNWMDPBV-UHFFFAOYSA-N -2 1 338.291 2.335 20 30 EEEDML CN(C)c1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC001610105400 1352162853 /nfs/dbraw/zinc/16/28/53/1352162853.db2.gz UYFYAHUABITCET-UHFFFAOYSA-N -2 1 345.380 2.123 20 30 EEEDML N#CCc1cccc(S(=O)(=O)[N-]c2ccccc2CC(=O)[O-])c1 ZINC001594610941 956207918 /nfs/dbraw/zinc/20/79/18/956207918.db2.gz JPUCEFIBXJPKOS-UHFFFAOYSA-N -2 1 330.365 2.181 20 30 EEEDML CC1(C)CCC[C@H](CC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1 ZINC000824802699 607927917 /nfs/dbraw/zinc/92/79/17/607927917.db2.gz OFVQZNOAOAZGKG-SECBINFHSA-N -2 1 328.380 2.006 20 30 EEEDML C=CCSc1ncccc1C(=O)NCCCC[P@@](=O)([O-])O ZINC001199739404 1285800296 /nfs/dbraw/zinc/80/02/96/1285800296.db2.gz HFUAKASOPDYQEY-UHFFFAOYSA-N -2 1 330.346 2.047 20 30 EEEDML C=C(Cl)C[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F ZINC001609259527 1351913347 /nfs/dbraw/zinc/91/33/47/1351913347.db2.gz WPBCYZCLPZAVHA-UHFFFAOYSA-N -2 1 328.148 2.208 20 30 EEEDML Cc1nc(-c2nn[n-]n2)c(N=NC(C)[C@@H](C)CCCCC(=O)[O-])o1 ZINC001588781387 1348936156 /nfs/dbraw/zinc/93/61/56/1348936156.db2.gz ZLBPDEPWDLRERC-QMMMGPOBSA-N -2 1 335.368 2.232 20 30 EEEDML Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])c(O)c1 ZINC000324358686 267312226 /nfs/dbraw/zinc/31/22/26/267312226.db2.gz GCEXRKBPXRVGMB-UHFFFAOYSA-N -2 1 332.337 2.071 20 30 EEEDML CC(C)c1nc(-c2nn[n-]n2)c(N=NC2CC[C@@H](C(=O)[O-])[C@@H](C)C2)o1 ZINC001589773349 1349034937 /nfs/dbraw/zinc/03/49/37/1349034937.db2.gz CUVPVMASVOJQBF-WCBMZHEXSA-N -2 1 347.379 2.267 20 30 EEEDML N#Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2F)c(F)c1 ZINC000589965810 468200013 /nfs/dbraw/zinc/20/00/13/468200013.db2.gz VSPVNENMYZVRRT-UHFFFAOYSA-N -2 1 338.291 2.335 20 30 EEEDML N#Cc1ccc(S(=O)(=O)[N-][C@@H](CCC(=O)[O-])c2ccccc2)o1 ZINC000558474042 468681789 /nfs/dbraw/zinc/68/17/89/468681789.db2.gz GNCWJXYNDZLXOR-ZDUSSCGKSA-N -2 1 334.353 2.036 20 30 EEEDML COc1ccc([N-]S(=O)(=O)c2cccc(CC#N)c2)c(C(=O)[O-])c1 ZINC000619463490 469615476 /nfs/dbraw/zinc/61/54/76/469615476.db2.gz IPGNAPSCVHOHPH-UHFFFAOYSA-N -2 1 346.364 2.260 20 30 EEEDML CC(C)c1nc(-c2nn[n-]n2)c(N=NC(C)c2ccc(C(=O)[O-])o2)o1 ZINC001588781396 1348936498 /nfs/dbraw/zinc/93/64/98/1348936498.db2.gz ZVJCEGIQXNMXQK-UHFFFAOYSA-N -2 1 345.319 2.105 20 30 EEEDML CC(C)(C)[C@@](C)(C#N)[N-]S(=O)(=O)c1cc(F)cc(C(=O)[O-])c1F ZINC001603303391 1350683493 /nfs/dbraw/zinc/68/34/93/1350683493.db2.gz XMVPEWGGXHUKPL-CQSZACIVSA-N -2 1 346.355 2.270 20 30 EEEDML Cc1c2cccc(C)c2oc1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1 ZINC001605482268 1351168052 /nfs/dbraw/zinc/16/80/52/1351168052.db2.gz UFHQQNZKKKSOPJ-UHFFFAOYSA-N -2 1 348.326 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C[C@](Cc1ccc(F)cc1)(NC(=O)c1ccc(C#N)c([O-])c1)C(=O)[O-] ZINC001592847721 979627047 /nfs/dbraw/zinc/62/70/47/979627047.db2.gz IGAREGOBTQDUHV-GOSISDBHSA-N -2 1 342.326 2.219 20 30 EEEDML COc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2C)c(C(=O)[O-])c1 ZINC000327080803 465047816 /nfs/dbraw/zinc/04/78/16/465047816.db2.gz GMEDDZGLKXNQDJ-UHFFFAOYSA-N -2 1 346.364 2.374 20 30 EEEDML CC[C@@H](C#N)S(=O)(=O)[N-]c1cc(Br)cc(C(=O)[O-])c1 ZINC000166571511 463657058 /nfs/dbraw/zinc/65/70/58/463657058.db2.gz WNCQBQUHWCJCQM-JTQLQIEISA-N -2 1 347.190 2.191 20 30 EEEDML N#CCc1cccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(F)c2)c1 ZINC000619463585 469615416 /nfs/dbraw/zinc/61/54/16/469615416.db2.gz YBPYQIOCDGETDG-UHFFFAOYSA-N -2 1 334.328 2.391 20 30 EEEDML N#Cc1[n-]c(NC(=O)[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)nc1-c1nn[n-]n1 ZINC000826382405 607928126 /nfs/dbraw/zinc/92/81/26/607928126.db2.gz CYLFCDNVVQHTJK-HBNTYKKESA-N -2 1 340.391 2.006 20 30 EEEDML O=C([O-])[C@@H]1CC[C@H](C(=O)N([O-])Cc2cc(Cl)cc(Cl)c2)O1 ZINC001608803664 1351767400 /nfs/dbraw/zinc/76/74/00/1351767400.db2.gz HFUFMIMBXLZIIU-MNOVXSKESA-N -2 1 334.155 2.343 20 30 EEEDML N#Cc1cc([O-])cc(C(=O)N2CC[C@H](C(=O)[O-])[C@@H]3CCCC[C@@H]32)c1 ZINC001608197948 1351645651 /nfs/dbraw/zinc/64/56/51/1351645651.db2.gz WYYKDVHHZYDQDE-JYJNAYRXSA-N -2 1 328.368 2.369 20 30 EEEDML