smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NNc1cccc(-c2nn[nH]n2)c1)C1(c2cccc(F)c2)CCOCC1 ZINC000826447465 607334739 /nfs/dbraw/zinc/33/47/39/607334739.db2.gz GREJDKZNANFHED-UHFFFAOYSA-N 0 0 382.399 2.197 20 50 GEGDRN Cc1ccc(C)n1-c1nc(CC(=O)NNc2ccc(-c3nn[nH]n3)cc2)cs1 ZINC000826285262 607340514 /nfs/dbraw/zinc/34/05/14/607340514.db2.gz UDZXOZQRCLDPLZ-UHFFFAOYSA-N 0 0 394.464 2.417 20 50 GEGDRN Cc1cc(C)n(Cc2cccc(C(=O)NNc3ccc(-c4nn[nH]n4)cc3)c2)n1 ZINC000826264782 607340522 /nfs/dbraw/zinc/34/05/22/607340522.db2.gz AAWOJBNUBUVTAL-UHFFFAOYSA-N 0 0 388.435 2.485 20 50 GEGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1sc(N2CCCC2)nc1Cl ZINC000826447872 607346246 /nfs/dbraw/zinc/34/62/46/607346246.db2.gz ZQWFCGQGZKBUCS-UHFFFAOYSA-N 0 0 390.860 2.334 20 50 GEGDRN CC(=O)c1ccc(OCCCC(=O)NNc2ccc(-c3nn[nH]n3)cc2)cc1 ZINC000824029103 607352116 /nfs/dbraw/zinc/35/21/16/607352116.db2.gz DBICGZPANRICMZ-UHFFFAOYSA-N 0 0 380.408 2.372 20 50 GEGDRN CC[C@@](C)(CNC(=O)OC(C)(C)C)C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825042860 607355020 /nfs/dbraw/zinc/35/50/20/607355020.db2.gz APJMPGZMQQAFNF-SFHVURJKSA-N 0 0 389.460 2.251 20 50 GEGDRN O=C(COCc1nc2ccccc2s1)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826416564 607354344 /nfs/dbraw/zinc/35/43/44/607354344.db2.gz FNDODXYJSHYWBK-UHFFFAOYSA-N 0 0 381.421 2.136 20 50 GEGDRN CC(C)(C)OC(=O)NC1(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)CCCC1 ZINC000824109812 607354512 /nfs/dbraw/zinc/35/45/12/607354512.db2.gz WELZCCNUFNBXJM-UHFFFAOYSA-N 0 0 387.444 2.147 20 50 GEGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1ccc(OC2CCOCC2)cc1 ZINC000826447186 607357171 /nfs/dbraw/zinc/35/71/71/607357171.db2.gz RXOMYCNMRGAUIC-UHFFFAOYSA-N 0 0 380.408 2.181 20 50 GEGDRN CCn1cc(Br)cc1C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825799468 607356504 /nfs/dbraw/zinc/35/65/04/607356504.db2.gz LQIOEMTUEJWZCU-UHFFFAOYSA-N 0 0 376.218 2.208 20 50 GEGDRN Cc1cc(F)ccc1NNC(=O)C(=O)Nc1ccc(-c2nn[nH]n2)c(Cl)c1 ZINC000826268533 607393061 /nfs/dbraw/zinc/39/30/61/607393061.db2.gz BPUIVVIBWBTYNV-UHFFFAOYSA-N 0 0 389.778 2.049 20 50 GEGDRN C[C@@H](Oc1ccccc1-c1nn[nH]n1)C(=O)NNc1ccc(OC(F)F)cc1 ZINC000824746987 607395966 /nfs/dbraw/zinc/39/59/66/607395966.db2.gz XYBRIEPIURLXOH-SNVBAGLBSA-N 0 0 390.350 2.379 20 50 GEGDRN CCCCn1ncc(NC(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)c1C ZINC000825301900 607511583 /nfs/dbraw/zinc/51/15/83/607511583.db2.gz SCYDGGDIODERJY-NVNXTCNLSA-N 0 0 393.455 2.364 20 50 GEGDRN CCC(CC)[C@@H](CCNC(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)n(C)c1C)OC ZINC000825095418 607633572 /nfs/dbraw/zinc/63/35/72/607633572.db2.gz GGHHHRHIGIHGJO-GANRHZMWSA-N 0 0 399.499 2.378 20 50 GEGDRN Cc1cc(-c2nn[nH]n2)ccc1C(=O)NNC(=O)Cc1cccc2ccccc21 ZINC000826249607 607653743 /nfs/dbraw/zinc/65/37/43/607653743.db2.gz KYNFHZVEFRIAOB-UHFFFAOYSA-N 0 0 386.415 2.332 20 50 GEGDRN Cc1cc(-c2nn[nH]n2)ccc1C(=O)NNC(=O)c1cccc(C(F)(F)F)c1 ZINC000826249731 607686465 /nfs/dbraw/zinc/68/64/65/607686465.db2.gz RKFJPXHZHILAIK-UHFFFAOYSA-N 0 0 390.325 2.269 20 50 GEGDRN CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825059867 607715243 /nfs/dbraw/zinc/71/52/43/607715243.db2.gz LMFDVVXGCFLUPQ-GUYCJALGSA-N 0 0 393.451 2.155 20 50 GEGDRN O=C(Nc1cccc(C(=O)NNc2cccc(-c3nn[nH]n3)c2)c1)c1ccco1 ZINC000826448937 607716632 /nfs/dbraw/zinc/71/66/32/607716632.db2.gz UAKROXXZWIWXIM-UHFFFAOYSA-N 0 0 389.375 2.469 20 50 GEGDRN CN(C)[C@@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)c1c(F)cccc1Cl ZINC000825851988 607720456 /nfs/dbraw/zinc/72/04/56/607720456.db2.gz ZOSQTTMDYXLACY-OAHLLOKOSA-N 0 0 389.822 2.405 20 50 GEGDRN CC[C@@H](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccc(OC)cc1 ZINC000825083043 607724782 /nfs/dbraw/zinc/72/47/82/607724782.db2.gz WXHBYEMWFOJONJ-ZDUSSCGKSA-N 0 0 394.435 2.220 20 50 GEGDRN CC(C)Cc1ccc(CCC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)cc1 ZINC000824280366 607725008 /nfs/dbraw/zinc/72/50/08/607725008.db2.gz KURMZAAHBSIWEX-UHFFFAOYSA-N 0 0 392.463 2.459 20 50 GEGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1cnn(-c2cccc(Cl)c2)c1 ZINC000826449564 607727231 /nfs/dbraw/zinc/72/72/31/607727231.db2.gz YWTJGBGFQFTIBN-UHFFFAOYSA-N 0 0 380.799 2.463 20 50 GEGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1ccccc1CSc1nc[nH]n1 ZINC000826448865 607732348 /nfs/dbraw/zinc/73/23/48/607732348.db2.gz PLTQRXIRBUZOAY-UHFFFAOYSA-N 0 0 393.436 2.034 20 50 GEGDRN CCOC(=O)C1(C(=O)NNc2ccc(-c3nn[nH]n3)c(C(F)(F)F)c2)CCC1 ZINC000825492438 607756103 /nfs/dbraw/zinc/75/61/03/607756103.db2.gz FRPADVCUFRVEHJ-UHFFFAOYSA-N 0 0 398.345 2.062 20 50 GEGDRN CN(C)C(=O)c1ccc(NC(=O)C(C#N)=Cc2ccccc2-c2nn[nH]n2)cc1 ZINC000825846273 607884369 /nfs/dbraw/zinc/88/43/69/607884369.db2.gz UIWOKWLQYJAFOH-RVDMUPIBSA-N 0 0 387.403 2.114 20 50 GEGDRN CC[C@H](NC(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)n(C)c1C)c1c(C)noc1C ZINC000825133965 607957259 /nfs/dbraw/zinc/95/72/59/607957259.db2.gz QXJPFZGCBKFDMA-LULHVWEPSA-N 0 0 394.439 2.293 20 50 GEGDRN Cc1c(C=C(C#N)C(=O)OCc2ncc(C3CC3)o2)cc(-c2nn[nH]n2)n1C ZINC000826235275 608028403 /nfs/dbraw/zinc/02/84/03/608028403.db2.gz GYUDFWWJQDPMHG-ACAGNQJTSA-N 0 0 379.380 2.029 20 50 GEGDRN Cc1c(C=C(C#N)C(=O)N[C@H](C)c2cnccc2C)cc(-c2nn[nH]n2)n1C ZINC000826315112 608201576 /nfs/dbraw/zinc/20/15/76/608201576.db2.gz YQDYRXCEPYTZEX-FKZYXTMDSA-N 0 0 376.424 2.001 20 50 GEGDRN Cc1c(C=C(C#N)C(=O)N[C@@H]2CCO[C@@H](C(C)(C)C)C2)cc(-c2nn[nH]n2)n1C ZINC000826236133 608206541 /nfs/dbraw/zinc/20/65/41/608206541.db2.gz ZKOHVPCRPIXJCB-UVMALKNPSA-N 0 0 397.483 2.131 20 50 GEGDRN N#CC(=Cc1cnc2ccc(-c3nn[nH]n3)cn12)C(=O)c1cccc2c1OCCO2 ZINC000826379361 608219444 /nfs/dbraw/zinc/21/94/44/608219444.db2.gz PWMLHGSLRATTIJ-JYRVWZFOSA-N 0 0 399.370 2.075 20 50 GEGDRN CC(C)(CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CCCCC1 ZINC000824158101 608236263 /nfs/dbraw/zinc/23/62/63/608236263.db2.gz QZSMEUGLAOYAFF-UHFFFAOYSA-N 0 0 385.472 2.417 20 50 GEGDRN COC[C@@H](NC(=O)NNc1cccc(-c2nn[nH]n2)c1)c1ccc(F)c(F)c1 ZINC000826151231 608360488 /nfs/dbraw/zinc/36/04/88/608360488.db2.gz WTPKGZOHYZTDQV-OAHLLOKOSA-N 0 0 389.366 2.159 20 50 GEGDRN Cn1cc(C=NNC(=O)c2cccc(-c3nn[nH]n3)c2)c(-c2cccs2)n1 ZINC000826359556 608752634 /nfs/dbraw/zinc/75/26/34/608752634.db2.gz KKKPAAHDEGUXNB-UHFFFAOYSA-N 0 0 378.421 2.093 20 50 GEGDRN CCNC(=O)N(C)N=Cc1cccc(OCc2cccc(-c3nn[nH]n3)c2)c1 ZINC000825470981 608753718 /nfs/dbraw/zinc/75/37/18/608753718.db2.gz KVVDZPOKWIKTAF-UHFFFAOYSA-N 0 0 379.424 2.441 20 50 GEGDRN CC(C)NC(=O)c1ccc(NC(=O)NNc2cccc(-c3nn[nH]n3)c2)cc1 ZINC000824305945 608806701 /nfs/dbraw/zinc/80/67/01/608806701.db2.gz XVXZMHOTILAFAZ-UHFFFAOYSA-N 0 0 380.412 2.154 20 50 GEGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)Nc1ccc2c(c1)CCCC(=O)N2 ZINC000826480446 608812575 /nfs/dbraw/zinc/81/25/75/608812575.db2.gz BQXLPMBYJFPPCE-UHFFFAOYSA-N 0 0 378.396 2.290 20 50 GEGDRN C[C@H]1CN(c2ccc(NC(=O)NNc3cccc(-c4nn[nH]n4)c3)cc2)CCO1 ZINC000824993631 608812735 /nfs/dbraw/zinc/81/27/35/608812735.db2.gz QZMXSEWIJBXHMN-ZDUSSCGKSA-N 0 0 394.439 2.240 20 50 GEGDRN Cc1cc(NC(=O)NNc2cccc(-c3nn[nH]n3)c2)ccc1C(=O)N(C)C ZINC000826270123 608813609 /nfs/dbraw/zinc/81/36/09/608813609.db2.gz LYYXFTOVNLOUTA-UHFFFAOYSA-N 0 0 380.412 2.026 20 50 GEGDRN CN(C(=O)OC(C)(C)C)C(C)(C)C=NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825820342 608882117 /nfs/dbraw/zinc/88/21/17/608882117.db2.gz AUODXPNGJZLEFH-UHFFFAOYSA-N 0 0 387.444 2.228 20 50 GEGDRN CC(=NNC(=O)c1nnc(-c2ccccc2)o1)c1ccc(-c2nn[nH]n2)c(F)c1 ZINC000823953631 609159264 /nfs/dbraw/zinc/15/92/64/609159264.db2.gz JNOWGGBCZQRHPR-UHFFFAOYSA-N 0 0 392.354 2.210 20 50 GEGDRN COc1ccc(C(=O)NN=C(C)c2ccc(-c3nn[nH]n3)c(F)c2)c(OC)c1 ZINC000826187229 609160068 /nfs/dbraw/zinc/16/00/68/609160068.db2.gz GVZMEPOWLAVPKT-UHFFFAOYSA-N 0 0 384.371 2.177 20 50 GEGDRN CCc1ccccc1OCC(=O)NN=C(C)c1ccc(-c2nn[nH]n2)cc1F ZINC000825728310 609276442 /nfs/dbraw/zinc/27/64/42/609276442.db2.gz MCRSRNIREPRCRP-UHFFFAOYSA-N 0 0 382.399 2.487 20 50 GEGDRN CC(C)(C)Sc1cc(C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)ccn1 ZINC000824123297 609456196 /nfs/dbraw/zinc/45/61/96/609456196.db2.gz CLONUWJMAIMEBI-UHFFFAOYSA-N 0 0 397.464 2.227 20 50 GEGDRN Cc1ccc2c(c1)[C@H](NC(=O)NNC(=O)c1cccc(-c3nn[nH]n3)c1)[C@@H](C)C2 ZINC000826293853 609601309 /nfs/dbraw/zinc/60/13/09/609601309.db2.gz CSRUYCHDLBNUNY-YVEFUNNKSA-N 0 0 391.435 2.053 20 50 GEGDRN Cc1ccc([C@H]2CCN(C(=O)NNC(=O)c3cccc(-c4nn[nH]n4)c3)C2)cc1 ZINC000826286361 609607277 /nfs/dbraw/zinc/60/72/77/609607277.db2.gz ZIDMEEULUQDQCJ-KRWDZBQOSA-N 0 0 391.435 2.019 20 50 GEGDRN O=C(Cc1csc(-c2nc[nH]n2)n1)NNC(=O)c1ccc(Cl)cc1Cl ZINC000105646140 643213313 /nfs/dbraw/zinc/21/33/13/643213313.db2.gz QSPAJZBOUDHMPK-UHFFFAOYSA-N 0 0 397.247 2.239 20 50 GEGDRN O=C(CCl)Nc1cccnc1N1C[C@@H]2CN(Cc3nccs3)C[C@H]2C1 ZINC001164790960 721424334 /nfs/dbraw/zinc/42/43/34/721424334.db2.gz YTCLHEPFXDRDCP-STQMWFEESA-N 0 0 377.901 2.284 20 50 GEGDRN O=C(COc1ccccc1-c1nn[nH]n1)NNc1ccccc1Br ZINC000826419004 607339644 /nfs/dbraw/zinc/33/96/44/607339644.db2.gz GGKZCFRFUPGZCO-UHFFFAOYSA-N 0 0 389.213 2.151 20 50 GEGDRN CC(C)(C)OC(=O)N1CCC[C@H]1CC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000824103895 607339892 /nfs/dbraw/zinc/33/98/92/607339892.db2.gz LBQYLPJRNJTSPJ-AWEZNQCLSA-N 0 0 387.444 2.099 20 50 GEGDRN CN(C)c1nc2sc(C(=O)NNc3ccc(-c4nn[nH]n4)cc3)cc2s1 ZINC000825884221 607340298 /nfs/dbraw/zinc/34/02/98/607340298.db2.gz VZQHOAJMVJYHSY-UHFFFAOYSA-N 0 0 386.466 2.361 20 50 GEGDRN O=C(CCC(=O)NNc1ccc(-c2nn[nH]n2)cc1)CCC(=O)c1cccs1 ZINC000826404679 607345962 /nfs/dbraw/zinc/34/59/62/607345962.db2.gz IRWUQKQJDKBLAX-UHFFFAOYSA-N 0 0 398.448 2.384 20 50 GEGDRN CSc1nc(C2CC2)nc(C)c1C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826231489 607350168 /nfs/dbraw/zinc/35/01/68/607350168.db2.gz NKSMXCVPZBSPIS-UHFFFAOYSA-N 0 0 382.453 2.321 20 50 GEGDRN N#Cc1cccc(OCCCCC(=O)NNc2ccc(-c3nn[nH]n3)cc2)c1 ZINC000826387324 607354101 /nfs/dbraw/zinc/35/41/01/607354101.db2.gz PUTYBVLMEMZBKC-UHFFFAOYSA-N 0 0 377.408 2.431 20 50 GEGDRN COc1cc(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)ccc1OC(F)F ZINC000826177201 607349216 /nfs/dbraw/zinc/34/92/16/607349216.db2.gz WIXMZMMXKXRVIG-UHFFFAOYSA-N 0 0 376.323 2.234 20 50 GEGDRN CCn1c2ccccc2nc1SCC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825796237 607355194 /nfs/dbraw/zinc/35/51/94/607355194.db2.gz AMDPWUGZCNCTJL-UHFFFAOYSA-N 0 0 394.464 2.472 20 50 GEGDRN CC(C)(C)OC(=O)NCc1ccc(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)o1 ZINC000824114156 607356042 /nfs/dbraw/zinc/35/60/42/607356042.db2.gz LRUHSAZBPQNVNF-UHFFFAOYSA-N 0 0 399.411 2.241 20 50 GEGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)C1(c2cccc(F)c2)CCOCC1 ZINC000826446162 607354418 /nfs/dbraw/zinc/35/44/18/607354418.db2.gz BWSXGIXPJYBRIU-UHFFFAOYSA-N 0 0 382.399 2.197 20 50 GEGDRN Cc1cc(C)c(C(=O)NNc2ccc(-c3nn[nH]n3)c(C(F)(F)F)c2)c(=O)[nH]1 ZINC000826262891 607396460 /nfs/dbraw/zinc/39/64/60/607396460.db2.gz BYVLTYAMLUDBBF-UHFFFAOYSA-N 0 0 393.329 2.360 20 50 GEGDRN O=C(COc1ccccc1O)NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1 ZINC000826420014 607397210 /nfs/dbraw/zinc/39/72/10/607397210.db2.gz VIZRZCURMIKBQZ-UHFFFAOYSA-N 0 0 394.313 2.113 20 50 GEGDRN COc1ccc(COC(=O)C(C#N)=Cc2ccc(O)cc2)cc1-c1nn[nH]n1 ZINC000826204339 607612316 /nfs/dbraw/zinc/61/23/16/607612316.db2.gz HLBGECPCPUMMKG-ZSOIEALJSA-N 0 0 377.360 2.231 20 50 GEGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)[C@H]1CCCN1Cc1ccc(F)cc1 ZINC000826448353 607714745 /nfs/dbraw/zinc/71/47/45/607714745.db2.gz RLVXWAUWKHJFLP-QGZVFWFLSA-N 0 0 381.415 2.114 20 50 GEGDRN CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825059868 607715205 /nfs/dbraw/zinc/71/52/05/607715205.db2.gz LMFDVVXGCFLUPQ-SUMWQHHRSA-N 0 0 393.451 2.155 20 50 GEGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1c[nH]nc1-c1c(F)cccc1F ZINC000826448532 607715764 /nfs/dbraw/zinc/71/57/64/607715764.db2.gz YYFOFPZDQOCKAP-UHFFFAOYSA-N 0 0 382.334 2.292 20 50 GEGDRN CC(=O)CCc1ccc(O[C@@H](C)C(=O)NNc2cccc(-c3nn[nH]n3)c2)cc1 ZINC000823968246 607716414 /nfs/dbraw/zinc/71/64/14/607716414.db2.gz YCUCYJMCQUUYTO-AWEZNQCLSA-N 0 0 394.435 2.299 20 50 GEGDRN Cc1c(C(=O)NNc2cccc(-c3nn[nH]n3)c2)nnn1-c1cccc(Cl)c1 ZINC000826234891 607717112 /nfs/dbraw/zinc/71/71/12/607717112.db2.gz SMYHANXJFMNCPO-UHFFFAOYSA-N 0 0 395.814 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