smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CC[C@@H](C)NC(=O)NNc1ccc(C(=O)[O-])cc1F ZINC001596264448 983681628 /nfs/dbraw/zinc/68/16/28/983681628.db2.gz UNQJYRWOZBXCFT-LLVKDONJSA-N 0 0 340.399 2.270 20 50 EEGDRN O=C(CCc1cc(F)ccc1F)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826407828 607345987 /nfs/dbraw/zinc/34/59/87/607345987.db2.gz CSCRYRYQCHUIAB-UHFFFAOYSA-N 0 0 344.325 2.221 20 50 EEGDRN O=C(COc1ccccc1Cl)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826418888 607344471 /nfs/dbraw/zinc/34/44/71/607344471.db2.gz AIHNSSOGTLZEJN-UHFFFAOYSA-N 0 0 344.762 2.042 20 50 EEGDRN CC(=O)[C@H](C)CCCCC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000823963231 607352302 /nfs/dbraw/zinc/35/23/02/607352302.db2.gz YRUBGTGGWWPWHC-LLVKDONJSA-N 0 0 330.392 2.095 20 50 EEGDRN Cc1nc(NC(=O)NNc2ccc(-c3nn[nH]n3)cc2)sc1C ZINC000826326882 607672349 /nfs/dbraw/zinc/67/23/49/607672349.db2.gz JFSJAFJCBCAUAZ-UHFFFAOYSA-N 0 0 330.377 2.089 20 50 EEGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)[C@H]1C[C@@H]1Cc1ccccc1 ZINC000826448135 607721689 /nfs/dbraw/zinc/72/16/89/607721689.db2.gz JMFZRWGNVDAAAG-HOCLYGCPSA-N 0 0 334.383 2.189 20 50 EEGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1nccc2ccccc21 ZINC000826449203 607723761 /nfs/dbraw/zinc/72/37/61/607723761.db2.gz GSKMXOOCXKOGES-UHFFFAOYSA-N 0 0 331.339 2.172 20 50 EEGDRN COc1cc(C)sc1C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826178913 607733247 /nfs/dbraw/zinc/73/32/47/607733247.db2.gz QUPVOAAWNLNKPV-UHFFFAOYSA-N 0 0 330.373 2.002 20 50 EEGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1cnc2ccc(F)cc2c1 ZINC000826447691 607995968 /nfs/dbraw/zinc/99/59/68/607995968.db2.gz RVVVXJZBANBERE-UHFFFAOYSA-N 0 0 349.329 2.311 20 50 EEGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)Nc1c(F)cccc1F ZINC000826448491 608803527 /nfs/dbraw/zinc/80/35/27/608803527.db2.gz XWQTVORXQZBHOK-UHFFFAOYSA-N 0 0 331.286 2.294 20 50 EEGDRN C#CCOc1cccc(NC(=O)NNc2cccc(-c3nn[nH]n3)c2)c1 ZINC000823856349 608810935 /nfs/dbraw/zinc/81/09/35/608810935.db2.gz PCBRTUWYMNSDJI-UHFFFAOYSA-N 0 0 349.354 2.027 20 50 EEGDRN C[C@@H]1CCCC(=NNC(=O)COc2ccccc2-c2nn[nH]n2)[C@H]1C ZINC000824917798 609276041 /nfs/dbraw/zinc/27/60/41/609276041.db2.gz NSNIUTHAMZAXKI-NEPJUHHUSA-N 0 0 342.403 2.174 20 50 EEGDRN Cc1nc(NC(=O)NNc2ccc(-c3nn[nH]n3)c(Cl)c2)oc1C ZINC000826327153 609497721 /nfs/dbraw/zinc/49/77/21/609497721.db2.gz UZTONBRIWSFXOZ-UHFFFAOYSA-N 0 0 348.754 2.274 20 50 EEGDRN N#CC(=Cc1cnc2ccc(-c3nn[nH]n3)cn12)C(=O)c1ccccc1 ZINC000737672831 945110733 /nfs/dbraw/zinc/11/07/33/945110733.db2.gz RPQQNFIFEUXLTF-RIYZIHGNSA-N 0 0 341.334 2.304 20 50 EEGDRN O=C(CCc1ccc(-c2nn[nH]n2)cc1)NNc1c(F)cccc1F ZINC000737853899 945138120 /nfs/dbraw/zinc/13/81/20/945138120.db2.gz OTBOKGUNPAABHX-UHFFFAOYSA-N 0 0 344.325 2.221 20 50 EEGDRN O=C(NN=Cc1cc2ccccc2o1)c1cccc(-c2nn[nH]n2)c1 ZINC000738128698 945196626 /nfs/dbraw/zinc/19/66/26/945196626.db2.gz IBFCVXLHGWHJJS-UHFFFAOYSA-N 0 0 332.323 2.377 20 50 EEGDRN C=CCCC(=O)NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1 ZINC000819733712 945274285 /nfs/dbraw/zinc/27/42/85/945274285.db2.gz APCSCGCWEPUANW-UHFFFAOYSA-N 0 0 326.282 2.295 20 50 EEGDRN CC[C@H](C)C(=O)NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1 ZINC000820862750 945576527 /nfs/dbraw/zinc/57/65/27/945576527.db2.gz RIPDKMRRCBOCJB-ZETCQYMHSA-N 0 0 328.298 2.375 20 50 EEGDRN Cc1cc(OC(=O)c2ccc(-c3nn[nH]n3)s2)ccc1[N+](=O)[O-] ZINC000822210764 945996954 /nfs/dbraw/zinc/99/69/54/945996954.db2.gz PWSRRXSYXIKGMR-UHFFFAOYSA-N 0 0 331.313 2.364 20 50 EEGDRN C#CCCOc1ccc(C(=O)NNc2cccc(-c3nn[nH]n3)c2)cc1 ZINC001573282202 946685608 /nfs/dbraw/zinc/68/56/08/946685608.db2.gz GWJPEOHJUUPYMA-UHFFFAOYSA-N 0 0 348.366 2.026 20 50 EEGDRN CC(C)Oc1c(NC(=O)NNc2cc[nH+]cc2)cccc1C(=O)[O-] ZINC001591747151 975789866 /nfs/dbraw/zinc/78/98/66/975789866.db2.gz JQLXFLNFWGXDDF-UHFFFAOYSA-N 0 0 330.344 2.138 20 50 EEGDRN CC(C)(C)[Si](C)(C)O[C@@H]1CCC[N@H+](CCC(=O)NCC(=O)[O-])C1 ZINC001590451511 990013893 /nfs/dbraw/zinc/01/38/93/990013893.db2.gz MOOGEXIQTFDFIF-CYBMUJFWSA-N 0 0 344.528 2.064 20 50 EEGDRN O=C(C[C@@H]1CCc2ccccc21)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826404573 607334070 /nfs/dbraw/zinc/33/40/70/607334070.db2.gz FLLHGJIEMUMFAM-ZDUSSCGKSA-N 0 0 334.383 2.430 20 50 EEGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1ccc(C(F)(F)F)cn1 ZINC000826446863 607353346 /nfs/dbraw/zinc/35/33/46/607353346.db2.gz BSDJSKRHBXZQFG-UHFFFAOYSA-N 0 0 349.276 2.037 20 50 EEGDRN O=C(NNc1cccc2cnccc21)c1ccc(-c2nn[nH]n2)s1 ZINC000826449327 607398901 /nfs/dbraw/zinc/39/89/01/607398901.db2.gz MPOWHBODNRDOCQ-UHFFFAOYSA-N 0 0 337.368 2.233 20 50 EEGDRN CC(C)C[N@@H+]1CCC[C@@H](CNC(=O)NNc2cccc(C(=O)[O-])c2)C1 ZINC000833488139 605745823 /nfs/dbraw/zinc/74/58/23/605745823.db2.gz IIRBYFRPUBHIOT-AWEZNQCLSA-N 0 0 348.447 2.379 20 50 EEGDRN Cn1cc(-c2nn[nH]n2)cc1C(=O)NNc1ccc(C(C)(C)C)cc1 ZINC000826358525 609177773 /nfs/dbraw/zinc/17/77/73/609177773.db2.gz XEEMCTMVINUWPQ-UHFFFAOYSA-N 0 0 339.403 2.260 20 50 EEGDRN C[C@@H]1CCCC(=NNC(=O)COc2ccc(-c3nn[nH]n3)cc2)[C@H]1C ZINC000824916441 609276047 /nfs/dbraw/zinc/27/60/47/609276047.db2.gz KEAHOWPOLVIXNR-NEPJUHHUSA-N 0 0 342.403 2.174 20 50 EEGDRN CC(=NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccc(C)cc1O ZINC000735447753 944654936 /nfs/dbraw/zinc/65/49/36/944654936.db2.gz LZFFTUKMNSZWNF-UHFFFAOYSA-N 0 0 336.355 2.035 20 50 EEGDRN CC(=NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1cc(C)ccc1O ZINC000735449408 944658740 /nfs/dbraw/zinc/65/87/40/944658740.db2.gz XHRZIUUJWJRAFP-UHFFFAOYSA-N 0 0 336.355 2.035 20 50 EEGDRN C[C@H](NC(=O)NNc1cccc(C#N)c1)c1cccc(-c2nn[nH]n2)c1 ZINC000820374923 945438681 /nfs/dbraw/zinc/43/86/81/945438681.db2.gz TZARXGUMMGOMBO-NSHDSACASA-N 0 0 348.370 2.126 20 50 EEGDRN CC[C@H](C)CCCCC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825060891 947061204 /nfs/dbraw/zinc/06/12/04/947061204.db2.gz UTJYUCSMJPQISZ-LBPRGKRZSA-N 0 0 344.419 2.234 20 50 EEGDRN CCC[NH+]1CCC(NC(=O)NNc2ccc(F)c(C(=O)[O-])c2)CC1 ZINC001595907376 982982165 /nfs/dbraw/zinc/98/21/65/982982165.db2.gz ZHGCMJOOFFNBEY-UHFFFAOYSA-N 0 0 338.383 2.024 20 50 EEGDRN C[NH+](C)CCOc1ccccc1C(=O)NNc1cccc(C(=O)[O-])c1 ZINC001598239140 990968052 /nfs/dbraw/zinc/96/80/52/990968052.db2.gz ANSFLATYGRKYIF-UHFFFAOYSA-N 0 0 343.383 2.082 20 50 EEGDRN CC(C)(C)c1nc(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)cs1 ZINC000824141321 607339958 /nfs/dbraw/zinc/33/99/58/607339958.db2.gz FPYCLWGOCPQKLS-UHFFFAOYSA-N 0 0 343.416 2.378 20 50 EEGDRN Cc1ccsc1[C@H]1C[C@@H]1C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826316199 607732092 /nfs/dbraw/zinc/73/20/92/607732092.db2.gz HDDLKPAJOZVYTN-STQMWFEESA-N 0 0 340.412 2.483 20 50 EEGDRN CCOCCC1(C(=O)NNc2cccc(-c3nn[nH]n3)c2)CCCC1 ZINC000825589316 607733073 /nfs/dbraw/zinc/73/30/73/607733073.db2.gz DIBROSIAYSTRLR-UHFFFAOYSA-N 0 0 344.419 2.297 20 50 EEGDRN CC(=NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1cc(C)ccc1F ZINC000823953675 608109925 /nfs/dbraw/zinc/10/99/25/608109925.db2.gz LJEUVJVYSFGDRJ-UHFFFAOYSA-N 0 0 338.346 2.468 20 50 EEGDRN CCCC(=CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)CCC ZINC000825219234 608158477 /nfs/dbraw/zinc/15/84/77/608158477.db2.gz INAJDSPTFUTFQP-UHFFFAOYSA-N 0 0 342.403 2.154 20 50 EEGDRN CC(=NNC(=O)NC1CCCCC1)c1ccc(-c2nn[nH]n2)c(F)c1 ZINC000823948270 609157155 /nfs/dbraw/zinc/15/71/55/609157155.db2.gz JBHRRKBUAHJNQG-UHFFFAOYSA-N 0 0 345.382 2.362 20 50 EEGDRN CC(C)(C)c1ccc(NNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)cc1 ZINC000824136237 609176625 /nfs/dbraw/zinc/17/66/25/609176625.db2.gz NHRVRSOESSRRBQ-UHFFFAOYSA-N 0 0 325.376 2.249 20 50 EEGDRN CCCCCNC(=O)C(C#N)=Cc1ccc(OC)c(-c2nn[nH]n2)c1 ZINC000736451498 944826374 /nfs/dbraw/zinc/82/63/74/944826374.db2.gz OYAMAVIXJLFYJB-LCYFTJDESA-N 0 0 340.387 2.089 20 50 EEGDRN CC(Cc1cccc(F)c1)=NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000820300063 945411155 /nfs/dbraw/zinc/41/11/55/945411155.db2.gz NPZIOCJKJQDTLL-UHFFFAOYSA-N 0 0 338.346 2.354 20 50 EEGDRN C[C@@H](C[NH+]1CCCCC1)NC(=O)NNc1ccc(C(=O)[O-])cc1F ZINC001592617233 978586081 /nfs/dbraw/zinc/58/60/81/978586081.db2.gz NQIHNTUKULBHCM-NSHDSACASA-N 0 0 338.383 2.024 20 50 EEGDRN CCCCCC[N@H+](C)CC(=O)NNc1ccc(C(=O)[O-])cc1F ZINC001595708725 982286301 /nfs/dbraw/zinc/28/63/01/982286301.db2.gz DKXWRUGIDOFAFA-UHFFFAOYSA-N 0 0 325.384 2.479 20 50 EEGDRN CC(C)C[NH+]1CCC(NC(=O)NNc2ccc(CC(=O)[O-])cc2)CC1 ZINC001591357400 992353556 /nfs/dbraw/zinc/35/35/56/992353556.db2.gz VVDHFRVGEPPJPU-UHFFFAOYSA-N 0 0 348.447 2.060 20 50 EEGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@H]1CCCc2sccc21 ZINC000826446767 607342169 /nfs/dbraw/zinc/34/21/69/607342169.db2.gz XSHJYNLFFPFLLE-ZDUSSCGKSA-N 0 0 340.412 2.491 20 50 EEGDRN COc1ccc2cc(C(=O)NNc3ccc(-c4nn[nH]n4)cc3)[nH]c2c1 ZINC000826213134 607349046 /nfs/dbraw/zinc/34/90/46/607349046.db2.gz MBSDOEDZKVAVDN-UHFFFAOYSA-N 0 0 349.354 2.114 20 50 EEGDRN Cc1ccc(F)c(NNC(=O)C=Cc2ccccc2-c2nn[nH]n2)c1 ZINC000826290080 607398444 /nfs/dbraw/zinc/39/84/44/607398444.db2.gz ZDZJBKKOKDZXNC-VQHVLOKHSA-N 0 0 338.346 2.471 20 50 EEGDRN CCCN(Cc1ccc(-c2nn[nH]n2)cc1)C(=O)/C(C#N)=C\OCC ZINC000825313526 607525996 /nfs/dbraw/zinc/52/59/96/607525996.db2.gz IPUIEKGKJRIDGY-QINSGFPZSA-N 0 0 340.387 2.049 20 50 EEGDRN Cc1nc2ccccc2cc1C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826329015 607721151 /nfs/dbraw/zinc/72/11/51/607721151.db2.gz MZGCJWLOUIHKPW-UHFFFAOYSA-N 0 0 345.366 2.480 20 50 EEGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1cccc2ncccc21 ZINC000826448982 607723497 /nfs/dbraw/zinc/72/34/97/607723497.db2.gz WBJWGIQDARDKSP-UHFFFAOYSA-N 0 0 331.339 2.172 20 50 EEGDRN Cc1ccc2cc(C(=O)NNc3cccc(-c4nn[nH]n4)c3)[nH]c2c1 ZINC000826295069 607726208 /nfs/dbraw/zinc/72/62/08/607726208.db2.gz PRBHBGKBIVXKHY-UHFFFAOYSA-N 0 0 333.355 2.413 20 50 EEGDRN CC(C)[N@@H+]1CCC[C@@H](CNC(=O)NNc2cccc(C(=O)[O-])c2)C1 ZINC000833499086 605743028 /nfs/dbraw/zinc/74/30/28/605743028.db2.gz IFHKWLOQQYJOAY-ZDUSSCGKSA-N 0 0 334.420 2.131 20 50 EEGDRN N#CC1=CCN(Cc2ccc(-c3nn[nH]n3)cc2Br)CC1 ZINC000826380584 609474924 /nfs/dbraw/zinc/47/49/24/609474924.db2.gz GFZOZZVVNRMGNZ-UHFFFAOYSA-N 0 0 345.204 2.285 20 50 EEGDRN Cc1cc(C)c(C(=O)NNC(=O)c2cccc(N(C)C)c2)cc1C=O ZINC000792838235 810032626 /nfs/dbraw/zinc/03/26/26/810032626.db2.gz FCHKHGKLDPKXMH-UHFFFAOYSA-N 0 0 339.395 2.257 20 50 EEGDRN O=C(NNc1ccc(F)c(F)c1F)Nc1ccc(-c2nn[nH]n2)cc1 ZINC000738138366 945249617 /nfs/dbraw/zinc/24/96/17/945249617.db2.gz ZVJVJEWHRZIRRI-UHFFFAOYSA-N 0 0 349.276 2.433 20 50 EEGDRN CCCC[C@@H](CC)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736437604 944820991 /nfs/dbraw/zinc/82/09/91/944820991.db2.gz JECZLIOQMLSKIN-GFCCVEGCSA-N 0 0 344.419 2.234 20 50 EEGDRN CCOC(=O)C(C#N)=CNc1sc2c(c1-c1nn[nH]n1)CCCC2 ZINC000736586779 944848522 /nfs/dbraw/zinc/84/85/22/944848522.db2.gz PRHYWTTWMZQGPZ-CMDGGOBGSA-N 0 0 344.400 2.189 20 50 EEGDRN C[C@@]1(c2ccccc2)C[C@H]1NC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000820634718 945503923 /nfs/dbraw/zinc/50/39/23/945503923.db2.gz IBQQZNKGBGNSQW-QAPCUYQASA-N 0 0 349.398 2.223 20 50 EEGDRN CCCCCNC(=O)C(C#N)=Cc1ccc(-c2nn[nH]n2)cc1F ZINC000821056173 945625291 /nfs/dbraw/zinc/62/52/91/945625291.db2.gz NOZBIQLHDINTSX-MDWZMJQESA-N 0 0 328.351 2.219 20 50 EEGDRN O=C(NN=Cc1ccc(-c2nn[nH]n2)s1)c1cccc2ncccc21 ZINC000823273451 946380503 /nfs/dbraw/zinc/38/05/03/946380503.db2.gz NVLWPBISYALTIK-UHFFFAOYSA-N 0 0 349.379 2.240 20 50 EEGDRN O=C(NN=Cc1cscc1Cl)c1cccc(-c2nn[nH]n2)c1 ZINC000823273509 946381822 /nfs/dbraw/zinc/38/18/22/946381822.db2.gz QBPSYAIXEOXFRR-UHFFFAOYSA-N 0 0 332.776 2.346 20 50 EEGDRN O=C([O-])CCC[NH+]1CCC(=NNC(=O)CCCc2ccccc2)CC1 ZINC000739672348 978648338 /nfs/dbraw/zinc/64/83/38/978648338.db2.gz CAOJJHLQTFJXBM-UHFFFAOYSA-N 0 0 345.443 2.442 20 50 EEGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1ccc(OC(F)F)cc1 ZINC000826447086 607349979 /nfs/dbraw/zinc/34/99/79/607349979.db2.gz MDQIYDSSBNKBKJ-UHFFFAOYSA-N 0 0 346.297 2.225 20 50 EEGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@H]1C[C@@H]1c1ccc(F)cc1 ZINC000826446256 607354734 /nfs/dbraw/zinc/35/47/34/607354734.db2.gz FOHGHIGCZFRSPR-CABCVRRESA-N 0 0 338.346 2.253 20 50 EEGDRN O=C(NN=CC=Cc1ccc(F)cc1)c1ccc(-c2nn[nH]n2)cc1 ZINC000826444837 607653634 /nfs/dbraw/zinc/65/36/34/607653634.db2.gz WQKMTRKRDOHUEH-CAZBMPHGSA-N 0 0 336.330 2.435 20 50 EEGDRN 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