smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(CC[N@H+](C)Cc1cccc(Cl)c1[O-])c1ccc(S(N)(=O)=O)cc1 ZINC000295087534 532402028 /nfs/dbraw/zinc/40/20/28/532402028.db2.gz RCNGRSRKCUMMAZ-UHFFFAOYSA-N 0 0 383.901 2.261 20 10 GECDRN CN(C)c1ccc(CN(C)C(=O)c2cc(Cl)sc2S(N)(=O)=O)cc1 ZINC000282998870 532512706 /nfs/dbraw/zinc/51/27/06/532512706.db2.gz OODFSTIRWNKGHV-UHFFFAOYSA-N 0 0 387.914 2.387 20 10 GECDRN CN(C)c1ccc(CNC(=O)C(=O)N(C)Cc2ccc(Br)o2)cc1 ZINC000283483783 532541615 /nfs/dbraw/zinc/54/16/15/532541615.db2.gz MKFCWUITOWIMMZ-UHFFFAOYSA-N 0 0 394.269 2.383 20 10 GECDRN O=C(C[NH2+]Cc1cc(Br)cc(Br)c1[O-])NC1CC1 ZINC000297407401 532588125 /nfs/dbraw/zinc/58/81/25/532588125.db2.gz KZIGPWRWUQPJAM-UHFFFAOYSA-N 0 0 378.064 2.285 20 10 GECDRN CCCOc1ccc(CN[C@H](CS(=O)(=O)N(C)C)C(F)(F)F)c(O)c1 ZINC000285493161 532683929 /nfs/dbraw/zinc/68/39/29/532683929.db2.gz MFJOPFOLYPTTIF-CQSZACIVSA-N 0 0 384.420 2.093 20 10 GECDRN Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)cc2)c(C)c1NS(C)(=O)=O ZINC000298856754 532679967 /nfs/dbraw/zinc/67/99/67/532679967.db2.gz LXKKTWITDXCMPW-UHFFFAOYSA-N 0 0 384.479 2.490 20 10 GECDRN CN(C)c1ccc(C2=CCN(C(=O)c3csc(S(N)(=O)=O)c3)C2)cc1 ZINC000378535703 532697402 /nfs/dbraw/zinc/69/74/02/532697402.db2.gz AQAVKCSONAXMGB-UHFFFAOYSA-N 0 0 377.491 2.001 20 10 GECDRN CN(C)c1ccc(CN(C(=O)c2csc(S(N)(=O)=O)c2)C2CC2)cc1 ZINC000299501667 532721208 /nfs/dbraw/zinc/72/12/08/532721208.db2.gz QOFAKHIAMUTPJN-UHFFFAOYSA-N 0 0 379.507 2.266 20 10 GECDRN Cn1ncc(NCc2ccc(N3CCOCC3)c(F)c2)c(Br)c1=O ZINC000301220371 532745321 /nfs/dbraw/zinc/74/53/21/532745321.db2.gz AKOYZQYZJQQDCE-UHFFFAOYSA-N 0 0 397.248 2.131 20 10 GECDRN Cc1cc(N(C)C)ccc1CNC(=O)[C@@H](C)Oc1ccccc1-c1nn[nH]n1 ZINC000737270978 599017095 /nfs/dbraw/zinc/01/70/95/599017095.db2.gz PUXQJPLADCEPKN-CQSZACIVSA-N 0 0 380.452 2.325 20 10 GECDRN Cc1c(NC(=O)NCc2ccc(N3CCOCC3)cc2)cccc1-c1nn[nH]n1 ZINC000822105947 607289317 /nfs/dbraw/zinc/28/93/17/607289317.db2.gz YSEXECXQCBRFHU-UHFFFAOYSA-N 0 0 393.451 2.333 20 10 GECDRN O=C(Cc1ccc(-c2nn[nH]n2)cc1)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000737954695 599276665 /nfs/dbraw/zinc/27/66/65/599276665.db2.gz PSZONEJFIDZURW-SFHVURJKSA-N 0 0 393.447 2.323 20 10 GECDRN CCCOC(=O)CCNC(=O)c1cc(C)n(-c2ccc(-c3nn[nH]n3)cc2)c1C ZINC000736489478 598402829 /nfs/dbraw/zinc/40/28/29/598402829.db2.gz VFQZMCMQHQMRIM-UHFFFAOYSA-N 0 0 396.451 2.347 20 10 GECDRN O=C(NCc1ccccc1O)Nc1cc(-c2nn[nH]n2)ccc1OC(F)F ZINC000738123590 598562898 /nfs/dbraw/zinc/56/28/98/598562898.db2.gz HIFIZOATWVMPAO-UHFFFAOYSA-N 0 0 376.323 2.495 20 10 GECDRN Cc1cc(C(=O)N2CCc3n[nH]cc3C2)c(C)n1-c1ccc(-c2nn[nH]n2)cc1 ZINC000737234341 598612077 /nfs/dbraw/zinc/61/20/77/598612077.db2.gz PNBCDWQQCQVJRO-UHFFFAOYSA-N 0 0 388.435 2.196 20 10 GECDRN Cc1cc(C(=O)NC[C@@H](O)c2ccco2)c(C)n1-c1ccc(-c2nn[nH]n2)cc1 ZINC000737233894 598618999 /nfs/dbraw/zinc/61/89/99/598618999.db2.gz HQWJQESKEREPKR-QGZVFWFLSA-N 0 0 392.419 2.331 20 10 GECDRN Cc1cc(C(=O)OCCN2CCCC2=O)c(C)n1-c1ccc(-c2nn[nH]n2)cc1 ZINC000737242594 598623066 /nfs/dbraw/zinc/62/30/66/598623066.db2.gz PGYXJNBLRSAXRP-UHFFFAOYSA-N 0 0 394.435 2.053 20 10 GECDRN O=C(NCc1ccc(N2CC=CC2)cc1)NCc1cc(-c2nn[nH]n2)ccc1F ZINC000823254620 599447196 /nfs/dbraw/zinc/44/71/96/599447196.db2.gz ZOVMQXIJWXYDMF-UHFFFAOYSA-N 0 0 393.426 2.381 20 10 GECDRN CN(C)c1ccc(CN(C)C(=O)NCCOc2ccc(-c3nn[nH]n3)cc2)cc1 ZINC000821610745 599450438 /nfs/dbraw/zinc/45/04/38/599450438.db2.gz CWGCMTGDAFWICL-UHFFFAOYSA-N 0 0 395.467 2.153 20 10 GECDRN COc1ccc(O)c([C@H](C)NC(=O)NCCOc2ccc(-c3nn[nH]n3)cc2)c1 ZINC000821839848 599456645 /nfs/dbraw/zinc/45/66/45/599456645.db2.gz ZQYYHDJCQGMXOY-LBPRGKRZSA-N 0 0 398.423 2.020 20 10 GECDRN C[N@@H+]1CCCC[C@@H]1CN1CCN(c2ccc(/C=C/C(=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000737517102 600168415 /nfs/dbraw/zinc/16/84/15/600168415.db2.gz HQBOVGKQCCIVDP-DBWMJRBXSA-N 0 0 388.468 2.299 20 10 GECDRN CC[C@H]1C[N@H+](CCn2cccn2)CCN1c1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-] ZINC000736942281 600226545 /nfs/dbraw/zinc/22/65/45/600226545.db2.gz APMAGLDNNIDBJI-UABRLCRWSA-N 0 0 399.451 2.490 20 10 GECDRN COC(=O)c1cc(NC(=O)[C@H](C)[N@H+](C)Cc2ccccc2O)cc(C(=O)[O-])c1 ZINC000737659876 600313314 /nfs/dbraw/zinc/31/33/14/600313314.db2.gz KMUAEWGYKALNQY-LBPRGKRZSA-N 0 0 386.404 2.336 20 10 GECDRN CN(c1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-])[C@H]1CC[N@@H+](C2CCN(C)CC2)C1 ZINC000737514843 600389178 /nfs/dbraw/zinc/38/91/78/600389178.db2.gz NTVXILGGASVLOV-YXMMZVCTSA-N 0 0 388.468 2.297 20 10 GECDRN CC[NH+]1CCN(c2ccc(CNC(=O)C[C@H]3CCCN3C(=O)[O-])cc2F)CC1 ZINC000827227262 602876491 /nfs/dbraw/zinc/87/64/91/602876491.db2.gz CRRSVFZOHJIMMA-MRXNPFEDSA-N 0 0 392.475 2.116 20 10 GECDRN C[C@H](C(=O)NC[C@@H](NC(=O)[O-])c1ccc(N(C)C)cc1)[NH+]1CCCCCC1 ZINC000823688066 603931159 /nfs/dbraw/zinc/93/11/59/603931159.db2.gz YSYDIOLSSOUPDP-CRAIPNDOSA-N 0 0 376.501 2.442 20 10 GECDRN O=C([O-])N1CCOC[C@@H]1[C@@H]1CCC[C@@H]1[NH2+]Cc1ccc(N2CCOCC2)cc1 ZINC000834119692 605826744 /nfs/dbraw/zinc/82/67/44/605826744.db2.gz SNGASCHNRWZIMO-HSALFYBXSA-N 0 0 389.496 2.160 20 10 GECDRN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)c2cc(-c3nn[nH]n3)c[nH]2)cc1 ZINC000821589691 606318945 /nfs/dbraw/zinc/31/89/45/606318945.db2.gz YYDFAZYUWBTTMJ-QGZVFWFLSA-N 0 0 395.467 2.082 20 10 GECDRN O=C(NCc1ccc(N2CCOCC2)cc1)Nc1ccc(F)cc1-c1nn[nH]n1 ZINC000823253665 606349782 /nfs/dbraw/zinc/34/97/82/606349782.db2.gz KDSLHMFZESJLTE-UHFFFAOYSA-N 0 0 397.414 2.164 20 10 GECDRN COc1ccc(N2CCCN(C(=O)c3cc(-c4nn[nH]n4)cs3)CC2)cc1 ZINC000821831825 606495685 /nfs/dbraw/zinc/49/56/85/606495685.db2.gz OHYMDSSKIFNBQH-UHFFFAOYSA-N 0 0 384.465 2.289 20 10 GECDRN O=C(c1ccc(-c2nn[nH]n2)s1)N(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000823484579 606596846 /nfs/dbraw/zinc/59/68/46/606596846.db2.gz ZAQBDZVSKSUUHN-ZDUSSCGKSA-N 0 0 385.449 2.455 20 10 GECDRN COc1ccc(N2CCN(c3nc(C)cc(C)c3-c3nn[nH]n3)CC2)cc1F ZINC000821831647 606634082 /nfs/dbraw/zinc/63/40/82/606634082.db2.gz HIBVFKZFSUXAKY-UHFFFAOYSA-N 0 0 383.431 2.353 20 10 GECDRN COCCC(=O)COC(=O)c1cc(C)n(-c2ccc(-c3nn[nH]n3)cc2)c1C ZINC000821684621 606794903 /nfs/dbraw/zinc/79/49/03/606794903.db2.gz FTVXKPUUCWVFIT-UHFFFAOYSA-N 0 0 383.408 2.037 20 10 GECDRN O=C1C(=Cc2ccc(-c3nn[nH]n3)s2)SC(=S)N1Cc1ccon1 ZINC000823504851 606975578 /nfs/dbraw/zinc/97/55/78/606975578.db2.gz VLAGFHRKQIPSJC-BJMVGYQFSA-N 0 0 376.448 2.318 20 10 GECDRN O=C(NCCCSc1nccs1)NCc1cccc(-c2nn[nH]n2)c1 ZINC000823196928 607097527 /nfs/dbraw/zinc/09/75/27/607097527.db2.gz MUZLVTKTLYABED-UHFFFAOYSA-N 0 0 375.483 2.305 20 10 GECDRN Cc1cc(C(=O)N[C@H]2CC(C)(C)OC2=O)c(C)n1-c1ccc(-c2nn[nH]n2)cc1 ZINC000826258937 608075633 /nfs/dbraw/zinc/07/56/33/608075633.db2.gz BPXZCGLJMHENMX-INIZCTEOSA-N 0 0 394.435 2.098 20 10 GECDRN COc1ccc(N2CCN(C(=O)Cn3cc(Br)cn3)CC2)cc1 ZINC000048170370 642645709 /nfs/dbraw/zinc/64/57/09/642645709.db2.gz CTMIYQQRCABLRG-UHFFFAOYSA-N 0 0 379.258 2.003 20 10 GECDRN CC(C)CS(=O)(=O)CCC(=O)NCc1ccc(N2CCSCC2)cc1 ZINC000054037758 642746210 /nfs/dbraw/zinc/74/62/10/642746210.db2.gz QIMOZIBUDMQKEA-UHFFFAOYSA-N 0 0 384.567 2.317 20 10 GECDRN O=C(CNC(=O)c1ccsc1)NCc1ccc(N2CCSCC2)cc1 ZINC000055287592 642772547 /nfs/dbraw/zinc/77/25/47/642772547.db2.gz SCIBFHAWNGEVLC-UHFFFAOYSA-N 0 0 375.519 2.348 20 10 GECDRN CCS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc1 ZINC000055985619 642786813 /nfs/dbraw/zinc/78/68/13/642786813.db2.gz LEGYKJXHTZIDGG-UHFFFAOYSA-N 0 0 382.507 2.025 20 10 GECDRN Cc1noc(C)c1CSc1ccccc1C(=O)N1CCS(=O)(=O)CC1 ZINC000057793868 642817647 /nfs/dbraw/zinc/81/76/47/642817647.db2.gz WFGNSZBQYGQNCU-UHFFFAOYSA-N 0 0 380.491 2.454 20 10 GECDRN CCS(=O)(=O)N(C)C1CC[NH+](Cc2cccc(Br)c2[O-])CC1 ZINC000093321060 643076355 /nfs/dbraw/zinc/07/63/55/643076355.db2.gz OQFDGWZTFFNURN-UHFFFAOYSA-N 0 0 391.331 2.401 20 10 GECDRN CCS(=O)(=O)C[C@H](C)N(C)Cc1cc(Br)cc(OC)c1O ZINC000093416799 643077035 /nfs/dbraw/zinc/07/70/35/643077035.db2.gz DZBKROIPWZRVNG-JTQLQIEISA-N 0 0 380.304 2.418 20 10 GECDRN COc1ccc(O)c([C@@H](C)NC(=O)c2nc3ncc(Br)cn3n2)c1 ZINC000103529375 643170071 /nfs/dbraw/zinc/17/00/71/643170071.db2.gz YDZHECDUIASHLS-MRVPVSSYSA-N 0 0 392.213 2.092 20 10 GECDRN O=C(Cn1nnc(-c2ccc(Br)cc2)n1)c1ccc(O)c(O)c1 ZINC000120883153 643626137 /nfs/dbraw/zinc/62/61/37/643626137.db2.gz QOLPKSWJIIRQEJ-UHFFFAOYSA-N 0 0 375.182 2.397 20 10 GECDRN O=S(=O)(Cc1ccon1)N[C@H]1CCCN(Cc2cc(Cl)ccc2O)C1 ZINC000161828459 644222080 /nfs/dbraw/zinc/22/20/80/644222080.db2.gz VFXGQKCQNBHRDE-AWEZNQCLSA-N 0 0 385.873 2.118 20 10 GECDRN CCN(Cc1cc(Br)ccc1O)C(=O)NCc1nncn1CC ZINC000266275121 645834460 /nfs/dbraw/zinc/83/44/60/645834460.db2.gz DFRZMCUTXGFKLG-UHFFFAOYSA-N 0 0 382.262 2.498 20 10 GECDRN COC(=O)c1csc(S(=O)(=O)N2CCOc3cc(N(C)C)ccc32)c1 ZINC000266304795 645838199 /nfs/dbraw/zinc/83/81/99/645838199.db2.gz CPLKCPGBXVPTEO-UHFFFAOYSA-N 0 0 382.463 2.188 20 10 GECDRN COC(=O)c1cc(S(=O)(=O)N2CCOc3cc(N(C)C)ccc32)cs1 ZINC000266351989 645841236 /nfs/dbraw/zinc/84/12/36/645841236.db2.gz PVABLQKHKPOBJW-UHFFFAOYSA-N 0 0 382.463 2.188 20 10 GECDRN CCCCS(=O)(=O)Nc1ccc(NS(=O)(=O)CCOC(C)C)cc1 ZINC000267261306 645893141 /nfs/dbraw/zinc/89/31/41/645893141.db2.gz CTTZGWHAXKYIOR-UHFFFAOYSA-N 0 0 378.516 2.395 20 10 GECDRN CC(=O)N1CCC(CNC(=O)NCc2cccc(Br)c2O)CC1 ZINC000277283568 646398067 /nfs/dbraw/zinc/39/80/67/646398067.db2.gz BCDTUJKBTYWJDR-UHFFFAOYSA-N 0 0 384.274 2.212 20 10 GECDRN CC(C)(C)C(=O)Cn1cc(C(=O)NCc2cccc(Br)c2O)nn1 ZINC000277415529 646415959 /nfs/dbraw/zinc/41/59/59/646415959.db2.gz CMIVCCQCAHXPRN-UHFFFAOYSA-N 0 0 395.257 2.291 20 10 GECDRN O=C(NCc1cccc(Br)c1O)[C@H]1CC(=O)N(Cc2ccco2)C1 ZINC000277513263 646433988 /nfs/dbraw/zinc/43/39/88/646433988.db2.gz LBCICDKYZQPFLW-LBPRGKRZSA-N 0 0 393.237 2.413 20 10 GECDRN Cc1cc(O)cc(=O)n1CCC(=O)NCc1cccc(Br)c1O ZINC000277607230 646450460 /nfs/dbraw/zinc/45/04/60/646450460.db2.gz UVULPWWMWJWTPG-UHFFFAOYSA-N 0 0 381.226 2.037 20 10 GECDRN CC(C)(C)S(=O)(=O)CCN1C(=O)CN(Cc2cc(Cl)ccc2O)C1=O ZINC000278101389 646493664 /nfs/dbraw/zinc/49/36/64/646493664.db2.gz ZDFCCRICXXVAHK-UHFFFAOYSA-N 0 0 388.873 2.023 20 10 GECDRN CNS(=O)(=O)C1CCN(Cc2ccc(N(C)C)cc2C(F)(F)F)CC1 ZINC000280267499 646665283 /nfs/dbraw/zinc/66/52/83/646665283.db2.gz MYXMXHSYJVPSAW-UHFFFAOYSA-N 0 0 379.448 2.285 20 10 GECDRN CCOC(=O)c1cnn2c1[nH]c(CN1CCC=C(Br)C1)cc2=O ZINC000281560834 646782338 /nfs/dbraw/zinc/78/23/38/646782338.db2.gz DCLYDHXEJCCRCO-UHFFFAOYSA-N 0 0 381.230 2.096 20 10 GECDRN COCCn1c(SCC(=O)C(C)=O)nc2sc3c(c2c1=O)CCCC3 ZINC000288060409 646906423 /nfs/dbraw/zinc/90/64/23/646906423.db2.gz BBHZKQTYYMQKHU-UHFFFAOYSA-N 0 0 380.491 2.233 20 10 GECDRN O=C(C1=CC(=O)CS1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000731866610 651636564 /nfs/dbraw/zinc/63/65/64/651636564.db2.gz XEENLYBWJCEHFU-UHFFFAOYSA-N 0 0 384.454 2.130 20 10 GECDRN C[C@H](NS(=O)(=O)c1cccs1)C(=O)NCCCSc1nccs1 ZINC000733880481 651727069 /nfs/dbraw/zinc/72/70/69/651727069.db2.gz LFDSNGLILRRJRC-JTQLQIEISA-N 0 0 391.565 2.170 20 10 GECDRN CCCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCCCSc1nccs1 ZINC000734129087 651736679 /nfs/dbraw/zinc/73/66/79/651736679.db2.gz IBDOOPZEJRKOIG-CYBMUJFWSA-N 0 0 391.584 2.336 20 10 GECDRN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)c(Cl)c2)C1 ZINC000739670284 651905302 /nfs/dbraw/zinc/90/53/02/651905302.db2.gz GVLHVWNMNLGAQM-GHMZBOCLSA-N 0 0 395.934 2.346 20 10 GECDRN COc1c(Br)c([N+](=O)[O-])c(N2CC[C@H](CO)C2)cc1[N+](=O)[O-] ZINC000739898936 651909619 /nfs/dbraw/zinc/90/96/19/651909619.db2.gz SJRYSWFWNRJLLW-ZETCQYMHSA-N 0 0 376.163 2.093 20 10 GECDRN C[C@@H]1C[C@@H]([NH2+]Cc2cccc(Br)c2[O-])C(=O)N1c1cnn(C)c1 ZINC000742391502 651987007 /nfs/dbraw/zinc/98/70/07/651987007.db2.gz KMXAFXITQQIZEB-QMTHXVAHSA-N 0 0 379.258 2.172 20 10 GECDRN O=C(NCc1ccccc1O)C(=O)Nc1ccccc1I ZINC000748486847 652204239 /nfs/dbraw/zinc/20/42/39/652204239.db2.gz WVCFEHFHONOABA-UHFFFAOYSA-N 0 0 396.184 2.252 20 10 GECDRN COC(=O)c1cc(S(=O)(=O)NCc2cccc(OC)c2O)ccc1Cl ZINC000751306157 652340206 /nfs/dbraw/zinc/34/02/06/652340206.db2.gz RLBNDVXMVIKMDY-UHFFFAOYSA-N 0 0 385.825 2.319 20 10 GECDRN 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/nfs/dbraw/zinc/03/21/85/654032185.db2.gz YCYACEIPGAVJFF-UHFFFAOYSA-N 0 0 386.930 2.105 20 10 GECDRN C[S@@](=O)C1(CNC(=O)NCc2ccc(N3CCSCC3)cc2)CCC1 ZINC000798057473 654049382 /nfs/dbraw/zinc/04/93/82/654049382.db2.gz ODIRKWKBTWHTGM-RUZDIDTESA-N 0 0 381.567 2.340 20 10 GECDRN COc1c(Br)c([N+](=O)[O-])c(N2CC(C)(CO)C2)cc1[N+](=O)[O-] ZINC000829031242 654058184 /nfs/dbraw/zinc/05/81/84/654058184.db2.gz ASSAWCFNBGOWDZ-UHFFFAOYSA-N 0 0 376.163 2.093 20 10 GECDRN O=[N+]([O-])c1cc(Cl)cc(C[NH2+]CCS(=O)(=O)CC(F)(F)F)c1[O-] ZINC000850363829 654072873 /nfs/dbraw/zinc/07/28/73/654072873.db2.gz JLYFJWWAVVGZPX-UHFFFAOYSA-N 0 0 376.740 2.021 20 10 GECDRN Cc1cc(C(=O)OCC(=O)N(C)C)c(C)n1-c1ccc(Br)cn1 ZINC000829758574 654079254 /nfs/dbraw/zinc/07/92/54/654079254.db2.gz OJHVLFYMUYLLSA-UHFFFAOYSA-N 0 0 380.242 2.497 20 10 GECDRN CCCCN(C)S(=O)(=O)Nc1ccc(NS(=O)(=O)CCC)cc1F ZINC000830149925 654101268 /nfs/dbraw/zinc/10/12/68/654101268.db2.gz BYOIYCQTGHIHHV-UHFFFAOYSA-N 0 0 381.495 2.366 20 10 GECDRN CCCS(=O)(=O)Nc1ccc(NS(=O)(=O)C[C@@H]2CCCOC2)c(F)c1 ZINC000830151054 654101917 /nfs/dbraw/zinc/10/19/17/654101917.db2.gz RODWEUUJDSYVMU-GFCCVEGCSA-N 0 0 394.490 2.146 20 10 GECDRN COc1ccc(S(=O)(=O)NCc2ccc(N3CCSCC3)cc2)cn1 ZINC000799761967 654110396 /nfs/dbraw/zinc/11/03/96/654110396.db2.gz IQVHOFNHBDBOTJ-UHFFFAOYSA-N 0 0 379.507 2.122 20 10 GECDRN Cc1cc(C(=O)Cn2nnnc2CN)c(C)n1-c1cccc(Br)c1 ZINC000830456689 654119421 /nfs/dbraw/zinc/11/94/21/654119421.db2.gz VCDKHGDHSMBVIT-UHFFFAOYSA-N 0 0 389.257 2.185 20 10 GECDRN C[C@H](CC(=O)OCC(=O)c1ccc(O)c(O)c1)n1cc(Br)cn1 ZINC000830663719 654133590 /nfs/dbraw/zinc/13/35/90/654133590.db2.gz AZCUHJXESJTOCV-SECBINFHSA-N 0 0 383.198 2.434 20 10 GECDRN CCN(CC)c1ccc(CNC(=O)Cc2ccc(S(N)(=O)=O)s2)cc1 ZINC000918624665 654156152 /nfs/dbraw/zinc/15/61/52/654156152.db2.gz AFOOMPQZYYTBQY-UHFFFAOYSA-N 0 0 381.523 2.101 20 10 GECDRN COc1cc(Br)cc(CNc2cccc(NC(=O)C(N)=O)c2)c1O ZINC000800893124 654164028 /nfs/dbraw/zinc/16/40/28/654164028.db2.gz 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/nfs/dbraw/zinc/32/00/04/654320004.db2.gz QTWPRVBIQJPHKO-UHFFFAOYSA-N 0 0 393.237 2.210 20 10 GECDRN O=C(NCc1cc(Br)ccc1O)[C@@H]1COCCN1C1CCCC1 ZINC000804738126 654320033 /nfs/dbraw/zinc/32/00/33/654320033.db2.gz CVDKMYWIAMEAEL-HNNXBMFYSA-N 0 0 383.286 2.414 20 10 GECDRN CCC(=O)N[C@H](CCSC)C(=O)NCc1cc(Br)ccc1O ZINC000804739337 654320429 /nfs/dbraw/zinc/32/04/29/654320429.db2.gz WOFWBKUOKKVHJP-GFCCVEGCSA-N 0 0 389.315 2.419 20 10 GECDRN Cc1nc(NCc2cc(Br)ccc2O)sc1S(N)(=O)=O ZINC000804827556 654322608 /nfs/dbraw/zinc/32/26/08/654322608.db2.gz AOSFBSNXIRTKIR-UHFFFAOYSA-N 0 0 378.273 2.179 20 10 GECDRN O=C(NCCCSc1nccs1)NCCN1C[C@H]2CCCCN2C1=O ZINC000853857379 654326335 /nfs/dbraw/zinc/32/63/35/654326335.db2.gz ASYYXNOMFZLMJQ-CYBMUJFWSA-N 0 0 383.543 2.215 20 10 GECDRN O=C(NCCCSc1nccs1)C(=O)N1CC[C@H](c2cccnc2)C1 ZINC000834750321 654346306 /nfs/dbraw/zinc/34/63/06/654346306.db2.gz DHYVLEBXKCAIDZ-AWEZNQCLSA-N 0 0 376.507 2.153 20 10 GECDRN O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)NC/C=C\CO 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O=S(=O)(NCc1cccc(Br)c1O)c1cnc2n1CCCC2 ZINC000907154471 654515689 /nfs/dbraw/zinc/51/56/89/654515689.db2.gz ANIBDHUKOKMWLH-UHFFFAOYSA-N 0 0 386.271 2.166 20 10 GECDRN O=C(/C=C\c1ccc(O)c(O)c1)N[C@H]1CCc2ncc(Br)n2C1 ZINC000907278871 654526482 /nfs/dbraw/zinc/52/64/82/654526482.db2.gz LWWTXKITXKOAON-ZYVOWACSSA-N 0 0 378.226 2.201 20 10 GECDRN CCCN(C)S(=O)(=O)NC1CCN(c2ccc(OC(F)F)cc2)CC1 ZINC000120228358 531979016 /nfs/dbraw/zinc/97/90/16/531979016.db2.gz IGFIYRMJYHLLOH-UHFFFAOYSA-N 0 0 377.457 2.433 20 10 GECDRN CCN(Cc1cc(Br)ccc1O)C(=O)[C@H](C)N1CCN(C)CC1 ZINC000120992209 532008062 /nfs/dbraw/zinc/00/80/62/532008062.db2.gz OSYWVNBAFLXURY-ZDUSSCGKSA-N 0 0 384.318 2.139 20 10 GECDRN Cc1cc(C(=O)N2CCSC[C@@H]2S(C)(=O)=O)c(C)n1-c1ccccn1 ZINC000121730404 532044038 /nfs/dbraw/zinc/04/40/38/532044038.db2.gz BWIINISTWUEBLP-INIZCTEOSA-N 0 0 379.507 2.049 20 10 GECDRN Cc1nc(CN2CCN(Cc3cc(Br)cc(C)c3O)CC2)no1 ZINC000180153218 532259048 /nfs/dbraw/zinc/25/90/48/532259048.db2.gz PNMJAUYBMNSJFG-UHFFFAOYSA-N 0 0 381.274 2.472 20 10 GECDRN CO[C@H](C)CS(=O)(=O)N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1 ZINC000195314432 532474662 /nfs/dbraw/zinc/47/46/62/532474662.db2.gz MLVCXIABRLZMFG-CHWSQXEVSA-N 0 0 378.441 2.211 20 10 GECDRN CCN(Cc1cc(Br)ccc1O)C(=O)C(=O)NCc1cccn1C ZINC000284126494 532576575 /nfs/dbraw/zinc/57/65/75/532576575.db2.gz RBMHPJQYFUSXNI-UHFFFAOYSA-N 0 0 394.269 2.158 20 10 GECDRN C[C@]12CCN(C(=O)c3cc(NS(C)(=O)=O)ccc3O)C[C@H]1C2(Cl)Cl ZINC000286465813 532748493 /nfs/dbraw/zinc/74/84/93/532748493.db2.gz ZLCOPMYLCABMJH-OCCSQVGLSA-N 0 0 393.292 2.420 20 10 GECDRN COc1ccc(N2CCN(C(=O)c3cnn(C)c3Br)CC2)cc1 ZINC000274176706 532843410 /nfs/dbraw/zinc/84/34/10/532843410.db2.gz JAWSHXFIGVFDQC-UHFFFAOYSA-N 0 0 379.258 2.154 20 10 GECDRN O=C(NCc1cccc(Br)c1O)c1cn(C2CCOCC2)nn1 ZINC000290440902 532880886 /nfs/dbraw/zinc/88/08/86/532880886.db2.gz NUFYBVHALPJPIS-UHFFFAOYSA-N 0 0 381.230 2.028 20 10 GECDRN COC(=O)[C@@H]1C[C@H](OC)CCN1Cc1cc(Br)cc(OC)c1O ZINC000360001708 532888927 /nfs/dbraw/zinc/88/89/27/532888927.db2.gz WJTUITREDZRSBX-OLZOCXBDSA-N 0 0 388.258 2.316 20 10 GECDRN CCc1cc(O)ccc1NS(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1 ZINC000276818588 532901768 /nfs/dbraw/zinc/90/17/68/532901768.db2.gz GHSUEGUCZZKUPK-UHFFFAOYSA-N 0 0 384.479 2.006 20 10 GECDRN CN1CCc2cc(CNC(=O)C(=O)Nc3cncc(Br)c3)ccc21 ZINC000368747624 532934150 /nfs/dbraw/zinc/93/41/50/532934150.db2.gz ZJJCJENLKBKULN-UHFFFAOYSA-N 0 0 389.253 2.091 20 10 GECDRN CN(C)c1ccc(CNC(=O)c2cc3c(s2)CCS(=O)(=O)C3)cc1F ZINC000370511112 532943840 /nfs/dbraw/zinc/94/38/40/532943840.db2.gz FBGWZQXDVCVTTA-UHFFFAOYSA-N 0 0 382.482 2.354 20 10 GECDRN COC[C@@H]1CCN(C(=O)c2cc(C)n(-c3ccc(-c4nn[nH]n4)cc3)c2C)C1 ZINC000736970042 598848801 /nfs/dbraw/zinc/84/88/01/598848801.db2.gz AMDKOLQJXPKDLB-OAHLLOKOSA-N 0 0 380.452 2.383 20 10 GECDRN Cc1cc(N(C)C)ccc1CNS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1C ZINC000737269314 599006415 /nfs/dbraw/zinc/00/64/15/599006415.db2.gz CPVWNDOOPAZMQQ-UHFFFAOYSA-N 0 0 386.481 2.028 20 10 GECDRN Cc1cc(C(=O)N[C@@H](C)[C@H]2CCOC2)c(C)n1-c1ccc(-c2nn[nH]n2)cc1 ZINC000737233817 599240928 /nfs/dbraw/zinc/24/09/28/599240928.db2.gz LBCMHSGAGLHNHO-BBRMVZONSA-N 0 0 380.452 2.429 20 10 GECDRN Cc1cc(C(=O)N[C@H](C)[C@@H]2CCOC2)c(C)n1-c1ccc(-c2nn[nH]n2)cc1 ZINC000737233822 599241427 /nfs/dbraw/zinc/24/14/27/599241427.db2.gz LBCMHSGAGLHNHO-CZUORRHYSA-N 0 0 380.452 2.429 20 10 GECDRN Cc1cc(C(=O)NC[C@H]2CCCOC2)c(C)n1-c1ccc(-c2nn[nH]n2)cc1 ZINC000737234000 598610434 /nfs/dbraw/zinc/61/04/34/598610434.db2.gz IYKCSQJJUABWHD-OAHLLOKOSA-N 0 0 380.452 2.431 20 10 GECDRN Cc1cc(C(=O)NO[C@H]2CCCCO2)c(C)n1-c1ccc(-c2nn[nH]n2)cc1 ZINC000737236683 598612032 /nfs/dbraw/zinc/61/20/32/598612032.db2.gz QOFFCZATSGABCC-KRWDZBQOSA-N 0 0 382.424 2.462 20 10 GECDRN CSc1nc(NC(=O)c2cc(C)n(-c3ccc(-c4nn[nH]n4)cc3)c2C)n[nH]1 ZINC000737190695 598618815 /nfs/dbraw/zinc/61/88/15/598618815.db2.gz ZJNLCLOIVBMNSX-UHFFFAOYSA-N 0 0 395.452 2.367 20 10 GECDRN Cc1cc(C(=O)NC[C@@]2(C)CCOC2)c(C)n1-c1ccc(-c2nn[nH]n2)cc1 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CC(=O)NCc1ccc(S(=O)(=O)NCc2ccc(N(C)C)cc2C)s1 ZINC000115592822 643443476 /nfs/dbraw/zinc/44/34/76/643443476.db2.gz TVEMNZLSPMOSPG-UHFFFAOYSA-N 0 0 381.523 2.237 20 10 GECDRN CCN(Cc1cc(Br)ccc1O)C(=O)N[C@@H]1CCN(C(C)=O)C1 ZINC000120749428 643623622 /nfs/dbraw/zinc/62/36/22/643623622.db2.gz CAKYHVRRPNMIPC-CQSZACIVSA-N 0 0 384.274 2.307 20 10 GECDRN COc1ccc(N2CCN(Cn3ncc(Cl)c(Cl)c3=O)CC2)cc1F ZINC000132821321 643886834 /nfs/dbraw/zinc/88/68/34/643886834.db2.gz YMAKKZHPSWCOML-UHFFFAOYSA-N 0 0 387.242 2.478 20 10 GECDRN O=C(NCCCSc1nccs1)NCCc1nnc2n1CCCCC2 ZINC000151909228 643960499 /nfs/dbraw/zinc/96/04/99/643960499.db2.gz XUXDIVYESCZPHS-UHFFFAOYSA-N 0 0 380.543 2.485 20 10 GECDRN Nc1ncc(Cl)cc1S(=O)(=O)NCc1ccc(N2CCSCC2)cc1 ZINC000151915663 643961461 /nfs/dbraw/zinc/96/14/61/643961461.db2.gz CIEXENRBQGKHKO-UHFFFAOYSA-N 0 0 398.941 2.349 20 10 GECDRN O=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccc(O)c(O)c1 ZINC000158905028 644166320 /nfs/dbraw/zinc/16/63/20/644166320.db2.gz MRJZXBKRSLVQAD-UHFFFAOYSA-N 0 0 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654101538 /nfs/dbraw/zinc/10/15/38/654101538.db2.gz KJACVVSMEXPQLB-UHFFFAOYSA-N 0 0 396.289 2.487 20 10 GECDRN CS(=O)(=O)Nc1ccc(NS(=O)(=O)CC2Cc3ccccc3C2)cc1 ZINC000901596462 654133234 /nfs/dbraw/zinc/13/32/34/654133234.db2.gz WOYXRDPSKRNLEQ-UHFFFAOYSA-N 0 0 380.491 2.215 20 10 GECDRN COc1cccc(/C=C2\SC(=S)N(CCN3CCOCC3)C2=O)c1F ZINC000800722314 654156635 /nfs/dbraw/zinc/15/66/35/654156635.db2.gz NWHFZZLNBYEKHL-KAMYIIQDSA-N 0 0 382.482 2.368 20 10 GECDRN C[C@H]([NH2+]CCS(=O)(=O)N=S(C)(C)=O)c1cc(Cl)c(Cl)cc1[O-] ZINC000903227124 654228997 /nfs/dbraw/zinc/22/89/97/654228997.db2.gz QPCKRHQVMVXNQJ-QMMMGPOBSA-N 0 0 389.326 2.407 20 10 GECDRN CC(C)CN1C(=O)C(=CNc2ccc(Cl)c([N+](=O)[O-])c2)C(=O)NC1=S ZINC000920976683 654231420 /nfs/dbraw/zinc/23/14/20/654231420.db2.gz OJVBUXLCCWGIML-UXBLZVDNSA-N 0 0 382.829 2.443 20 10 GECDRN Cn1ccnc1[C@@](O)(CC(=O)NCc1cccc(Cl)c1O)C(F)(F)F ZINC000890757930 654241252 /nfs/dbraw/zinc/24/12/52/654241252.db2.gz NIKJEQSWXOHVNH-AWEZNQCLSA-N 0 0 377.750 2.236 20 10 GECDRN 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386.246 2.185 20 10 GECDRN COc1ccc(N2CC[C@H](NC(=O)c3nn(C)cc3Br)C2)cc1 ZINC000855224828 654401178 /nfs/dbraw/zinc/40/11/78/654401178.db2.gz HKOLXNCMGFQYKW-NSHDSACASA-N 0 0 379.258 2.200 20 10 GECDRN COc1ncccc1S(=O)(=O)NCc1ccc(N2CCSCC2)cc1 ZINC000906851304 654479088 /nfs/dbraw/zinc/47/90/88/654479088.db2.gz HCDUWXORQKBFGD-UHFFFAOYSA-N 0 0 379.507 2.122 20 10 GECDRN O=C(NCc1ccc(O)c(O)c1)c1cc(Br)cn(C2CC2)c1=O ZINC000907058892 654505084 /nfs/dbraw/zinc/50/50/84/654505084.db2.gz CBNARYXFZKXOHO-UHFFFAOYSA-N 0 0 379.210 2.287 20 10 GECDRN O=C(NCCCSc1nccs1)C(=O)N[C@H](c1ccncc1)C1CC1 ZINC000930197865 654701576 /nfs/dbraw/zinc/70/15/76/654701576.db2.gz KQUNMVYNMPYREP-AWEZNQCLSA-N 0 0 376.507 2.404 20 10 GECDRN CCN(Cc1cc(Br)ccc1O)C(=O)C[N@@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000911565520 654726366 /nfs/dbraw/zinc/72/63/66/654726366.db2.gz KHBFNDLYPUWMRB-LBPRGKRZSA-N 0 0 399.285 2.300 20 10 GECDRN Cn1cnc(S(=O)(=O)N(Cc2ccccc2O)C[C@@H]2CCCO2)c1Cl ZINC000158130804 531767189 /nfs/dbraw/zinc/76/71/89/531767189.db2.gz QLHFXROMLSTIEC-ZDUSSCGKSA-N 0 0 385.873 2.149 20 10 GECDRN [O-]c1c(Br)cc(Br)cc1C[NH2+]C[C@]1(O)CCOC1 ZINC000182662456 532315966 /nfs/dbraw/zinc/31/59/66/532315966.db2.gz XTUABLMEUXJXMA-GFCCVEGCSA-N 0 0 381.064 2.158 20 10 GECDRN CC(=O)N1CCN(c2ccc(CNC(=O)CSC(F)(F)F)cc2)CC1 ZINC000188121612 532346784 /nfs/dbraw/zinc/34/67/84/532346784.db2.gz XJRTUORZDHTENM-UHFFFAOYSA-N 0 0 375.416 2.224 20 10 GECDRN COc1ccc(N2CCN(S(=O)(=O)CCc3scnc3C)CC2)cc1 ZINC000294903156 532389854 /nfs/dbraw/zinc/38/98/54/532389854.db2.gz ATDKNLGGTQFBQX-UHFFFAOYSA-N 0 0 381.523 2.155 20 10 GECDRN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)c1c(Br)cnn1C ZINC000295157474 532411850 /nfs/dbraw/zinc/41/18/50/532411850.db2.gz KEEMKYCHOGBHKA-UHFFFAOYSA-N 0 0 393.285 2.291 20 10 GECDRN COC(=O)c1cnc(SC[C@H](O)COc2ccc(C(=O)OC)cc2)s1 ZINC000296311148 532513184 /nfs/dbraw/zinc/51/31/84/532513184.db2.gz SGVJHCSWXWOUQN-LLVKDONJSA-N 0 0 383.447 2.248 20 10 GECDRN COc1c(C)cc(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)cc2)cc1C ZINC000298379687 532645991 /nfs/dbraw/zinc/64/59/91/532645991.db2.gz AIQUAURRNDAUKW-UHFFFAOYSA-N 0 0 384.479 2.484 20 10 GECDRN CCN(Cc1cc(Br)ccc1O)C(=O)N[C@H](C)Cn1cncn1 ZINC000266793745 532724125 /nfs/dbraw/zinc/72/41/25/532724125.db2.gz IBXZVWFPTOKHSY-LLVKDONJSA-N 0 0 382.262 2.366 20 10 GECDRN CCN(Cc1cc(Br)ccc1O)C(=O)C(=O)N[C@H](C)CSC ZINC000287707498 532807519 /nfs/dbraw/zinc/80/75/19/532807519.db2.gz DHYPVLXDZJCFEC-SNVBAGLBSA-N 0 0 389.315 2.371 20 10 GECDRN COC(=O)[C@H]1CCN(Cc2cc(Br)ccc2O)[C@H](C(=O)OC)C1 ZINC000272506359 532816448 /nfs/dbraw/zinc/81/64/48/532816448.db2.gz IFYKBYYWAMYCAG-GWCFXTLKSA-N 0 0 386.242 2.081 20 10 GECDRN Cc1nc2c(s1)[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1O)CCC2 ZINC000367853381 532928003 /nfs/dbraw/zinc/92/80/03/532928003.db2.gz FOJZAMMQDHCLQO-ZDUSSCGKSA-N 0 0 381.479 2.336 20 10 GECDRN CN(C)c1ccc(CN(C)S(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1 ZINC000293929890 532933484 /nfs/dbraw/zinc/93/34/84/532933484.db2.gz FGNMRQKUZXCMTD-UHFFFAOYSA-N 0 0 376.404 2.326 20 10 GECDRN Cc1cc(C(=O)NC[C@@H](C)C[C@@H](C)O)c(C)n1-c1ccc(-c2nn[nH]n2)cc1 ZINC000737235621 598953249 /nfs/dbraw/zinc/95/32/49/598953249.db2.gz WIDFZIPPEYHMKR-GXTWGEPZSA-N 0 0 382.468 2.411 20 10 GECDRN CC1CCN(c2ccc(CNC(=O)c3ccc(-c4nn[nH]n4)nc3)cc2)CC1 ZINC000736281302 599030785 /nfs/dbraw/zinc/03/07/85/599030785.db2.gz VAEMEQBMTQPQKU-UHFFFAOYSA-N 0 0 377.452 2.428 20 10 GECDRN CN(Cc1ccc(N2CCOCC2)cc1)c1ncc(-c2nn[nH]n2)cc1Cl ZINC000736819311 598387279 /nfs/dbraw/zinc/38/72/79/598387279.db2.gz JHNKMLMPHWHZQW-UHFFFAOYSA-N 0 0 385.859 2.388 20 10 GECDRN CN(C)c1ccc(C=C2N=C(c3ccc(-c4nn[nH]n4)cc3)OC2=O)cc1F ZINC000736774310 598494632 /nfs/dbraw/zinc/49/46/32/598494632.db2.gz VAIFEFVFWQTDMV-XNTDXEJSSA-N 0 0 378.367 2.416 20 10 GECDRN CN(Cc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(-c2nn[nH]n2)n1 ZINC000736820550 598571001 /nfs/dbraw/zinc/57/10/01/598571001.db2.gz XXWYIRLHVRCRCN-UHFFFAOYSA-N 0 0 385.859 2.388 20 10 GECDRN Cc1cc(C(=O)NCCCn2cccn2)c(C)n1-c1ccc(-c2nn[nH]n2)cc1 ZINC000737236950 598610938 /nfs/dbraw/zinc/61/09/38/598610938.db2.gz VNUCXRCANMOXMH-UHFFFAOYSA-N 0 0 390.451 2.291 20 10 GECDRN O=C(NCc1ccc(-c2nn[nH]n2)cc1)NCc1c(O)ccc2c1CCCC2 ZINC000823246545 599413523 /nfs/dbraw/zinc/41/35/23/599413523.db2.gz TZAYYQSYYDHHQI-UHFFFAOYSA-N 0 0 378.436 2.451 20 10 GECDRN O=C(NCc1cccc(-c2nn[nH]n2)c1)NCc1c(O)ccc2c1CCCC2 ZINC000823257118 599418699 /nfs/dbraw/zinc/41/86/99/599418699.db2.gz AQNQXBARLVIARL-UHFFFAOYSA-N 0 0 378.436 2.451 20 10 GECDRN COc1ccc(O)c([C@@H](C)NC(=O)NCCOc2ccc(-c3nn[nH]n3)cc2)c1 ZINC000821839847 599456754 /nfs/dbraw/zinc/45/67/54/599456754.db2.gz ZQYYHDJCQGMXOY-GFCCVEGCSA-N 0 0 398.423 2.020 20 10 GECDRN O=C1C(=Cc2ccc(-c3nn[nH]n3)cc2F)SC(=S)N1Cc1ccon1 ZINC000823504799 607462449 /nfs/dbraw/zinc/46/24/49/607462449.db2.gz USKWAQRBYAMQBE-WUXMJOGZSA-N 0 0 388.409 2.395 20 10 GECDRN C[C@H]([NH2+]CC(C)(C)C(=O)[O-])C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000827734059 601646603 /nfs/dbraw/zinc/64/66/03/601646603.db2.gz BOVMQPIQDUUQJY-LBPRGKRZSA-N 0 0 394.427 2.489 20 10 GECDRN Cc1cccc(S(=O)(=O)N(C)Cc2ccc(N(C)C)cc2)c1-c1nn[nH]n1 ZINC000826300962 607545218 /nfs/dbraw/zinc/54/52/18/607545218.db2.gz MYWGADWHZMWZQZ-UHFFFAOYSA-N 0 0 386.481 2.062 20 10 GECDRN C[C@@H](C(=O)NC[C@H](NC(=O)[O-])c1ccc(N(C)C)cc1)[N@H+]1[C@H](C)CC[C@@H]1C ZINC000825871546 603931148 /nfs/dbraw/zinc/93/11/48/603931148.db2.gz FVJNRUANRDXZER-KRXQYRFLSA-N 0 0 376.501 2.439 20 10 GECDRN C[C@H](C(=O)NC[C@H](NC(=O)[O-])c1ccc(N(C)C)cc1)[N@H+]1[C@H](C)CC[C@@H]1C ZINC000825871544 603931175 /nfs/dbraw/zinc/93/11/75/603931175.db2.gz FVJNRUANRDXZER-FSZRXZPDSA-N 0 0 376.501 2.439 20 10 GECDRN CCN(Cc1cc(Br)ccc1O)C(=O)c1ccc(-c2nn[nH]n2)[nH]1 ZINC000825428844 607751281 /nfs/dbraw/zinc/75/12/81/607751281.db2.gz UKBFQBNFDDQQBB-UHFFFAOYSA-N 0 0 391.229 2.325 20 10 GECDRN COc1ccc(N(C)CC(=O)Nc2oc(C)c(C)c2-c2nn[nH]n2)c(OC)c1 ZINC000826209229 607753964 /nfs/dbraw/zinc/75/39/64/607753964.db2.gz SFIMLAFXXDRXDI-UHFFFAOYSA-N 0 0 386.412 2.169 20 10 GECDRN Cc1cc(C(=O)N2CCN(C)[C@@H](C)C2)c(C)n1-c1ccc(-c2nn[nH]n2)cc1 ZINC000822167942 606284739 /nfs/dbraw/zinc/28/47/39/606284739.db2.gz KGRBBOYQSHIHMB-AWEZNQCLSA-N 0 0 379.468 2.050 20 10 GECDRN COC(=O)CN(C(=O)c1cc(C)n(-c2ccc(-c3nn[nH]n3)cc2)c1C)C1CC1 ZINC000821661645 606582795 /nfs/dbraw/zinc/58/27/95/606582795.db2.gz RSTNQTQXYVJWMT-UHFFFAOYSA-N 0 0 394.435 2.052 20 10 GECDRN COc1ccc(N2CCN(Cc3ccc(F)c(-c4nn[nH]n4)c3)CC2)cc1F ZINC000821831699 606981247 /nfs/dbraw/zinc/98/12/47/606981247.db2.gz JVKHSTYYBUJXOB-UHFFFAOYSA-N 0 0 386.406 2.476 20 10 GECDRN Cc1cc(C(=O)NC[C@H](O)C(C)(C)C)c(C)n1-c1ccc(-c2nn[nH]n2)cc1 ZINC000822169170 607159562 /nfs/dbraw/zinc/15/95/62/607159562.db2.gz YTZRBKUORCWMGZ-KRWDZBQOSA-N 0 0 382.468 2.411 20 10 GECDRN Cc1cc(C(=O)N[C@@H](C)c2nnc(C)o2)c(C)n1-c1ccc(-c2nn[nH]n2)cc1 ZINC000822510385 607217865 /nfs/dbraw/zinc/21/78/65/607217865.db2.gz MQEWSNATZXHRLV-NSHDSACASA-N 0 0 392.423 2.457 20 10 GECDRN Cc1cc(C(=O)N[C@H]2CCCC[C@H]2O)c(C)n1-c1ccc(-c2nn[nH]n2)cc1 ZINC000826259016 607942053 /nfs/dbraw/zinc/94/20/53/607942053.db2.gz DXCZTNBFPVXKCM-ZWKOTPCHSA-N 0 0 380.452 2.308 20 10 GECDRN FC(F)Oc1ccc(N2CCC[C@@H](Nc3ccc(-c4nn[nH]n4)nn3)C2)cc1 ZINC000826369888 608426441 /nfs/dbraw/zinc/42/64/41/608426441.db2.gz UYRRXZRFHBGDDB-LLVKDONJSA-N 0 0 388.382 2.339 20 10 GECDRN COc1ccc(O)c([C@@H](C)NCc2nnc(-c3cccc(-c4nn[nH]n4)c3)o2)c1 ZINC000826210232 608500467 /nfs/dbraw/zinc/50/04/67/608500467.db2.gz JSAHFAKDUJUBAF-LLVKDONJSA-N 0 0 393.407 2.482 20 10 GECDRN Cc1cc(C(=O)Cn2ccnc2-c2nn[nH]n2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000826257094 608890372 /nfs/dbraw/zinc/89/03/72/608890372.db2.gz NCCFZEBNCUVVNP-UHFFFAOYSA-N 0 0 391.391 2.082 20 10 GECDRN Fc1cc(CNc2nc3ccccn3c2-c2nn[nH]n2)ccc1N1CCOCC1 ZINC000826372109 609464588 /nfs/dbraw/zinc/46/45/88/609464588.db2.gz IBUXZYNPUWRIEF-UHFFFAOYSA-N 0 0 394.414 2.102 20 10 GECDRN COc1c(Br)c([N+](=O)[O-])c(N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000014202968 642376427 /nfs/dbraw/zinc/37/64/27/642376427.db2.gz YBSZXKDLBCYTRT-UHFFFAOYSA-N 0 0 375.179 2.026 20 10 GECDRN CN(C)c1ccc(CNC(=O)CNC(=O)c2ccc(Br)o2)cc1 ZINC000015134638 642378204 /nfs/dbraw/zinc/37/82/04/642378204.db2.gz NHRLTWAWQKFQOD-UHFFFAOYSA-N 0 0 380.242 2.154 20 10 GECDRN COC[C@](C)(CO)[NH2+]Cc1cc(Br)cc(Br)c1[O-] ZINC000777483368 653399365 /nfs/dbraw/zinc/39/93/65/653399365.db2.gz OGSVPPMSASXGCU-LBPRGKRZSA-N 0 0 383.080 2.404 20 10 GECDRN Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2cc(Cl)ccc2O)CC1 ZINC000121336221 643631454 /nfs/dbraw/zinc/63/14/54/643631454.db2.gz RWBODUBHOWUYNW-UHFFFAOYSA-N 0 0 385.873 2.157 20 10 GECDRN O=C(NCCCSc1nccs1)N1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC000154586245 644053704 /nfs/dbraw/zinc/05/37/04/644053704.db2.gz ZMVZQWPGYJVPRJ-HNNXBMFYSA-N 0 0 384.571 2.379 20 10 GECDRN O=C(NCCCSc1nccs1)N[C@H]1CCCN(c2ncccn2)C1 ZINC000177775050 644426060 /nfs/dbraw/zinc/42/60/60/644426060.db2.gz HQQACCHNNZYCHP-ZDUSSCGKSA-N 0 0 378.527 2.384 20 10 GECDRN CCN(Cc1cc(Br)cc(OC)c1O)[C@@H]1CCS(=O)(=O)C1 ZINC000179596208 644465248 /nfs/dbraw/zinc/46/52/48/644465248.db2.gz IVCXMHJHSVWDAQ-GFCCVEGCSA-N 0 0 378.288 2.172 20 10 GECDRN O=C(NCCc1ccc(O)c(O)c1)C(=O)Nc1cc(F)ccc1Br ZINC000179947746 644480905 /nfs/dbraw/zinc/48/09/05/644480905.db2.gz KVGKFNYUESLDCD-UHFFFAOYSA-N 0 0 397.200 2.297 20 10 GECDRN Cc1ccc(C)n1-c1ccsc1C(=O)N1CCC[C@H](CS(N)(=O)=O)C1 ZINC000264823437 645722162 /nfs/dbraw/zinc/72/21/62/645722162.db2.gz XWXSYYXTAUYUCT-AWEZNQCLSA-N 0 0 381.523 2.296 20 10 GECDRN CCN(Cc1cc(Br)ccc1O)C(=O)NCc1nnc2n1CCC2 ZINC000266308042 645838118 /nfs/dbraw/zinc/83/81/18/645838118.db2.gz OWBNUHIHEFLBBD-UHFFFAOYSA-N 0 0 394.273 2.424 20 10 GECDRN C[C@@H](C[C@@H](O)c1cccs1)NC(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000269815630 646062883 /nfs/dbraw/zinc/06/28/83/646062883.db2.gz DOIQMABISFUJMD-IINYFYTJSA-N 0 0 384.479 2.067 20 10 GECDRN CC(C)NC(=O)N1CCC[C@H]1C(=O)NCc1cccc(Br)c1O ZINC000277451585 646422916 /nfs/dbraw/zinc/42/29/16/646422916.db2.gz GEFWSLGVNXBUQE-ZDUSSCGKSA-N 0 0 384.274 2.353 20 10 GECDRN CC(C)(C)S(=O)(=O)CCNC(=O)NCc1cccc(Br)c1O ZINC000277585124 646446683 /nfs/dbraw/zinc/44/66/83/646446683.db2.gz SWCKJIRYLPIDHI-UHFFFAOYSA-N 0 0 393.303 2.167 20 10 GECDRN COc1ccc(N2CCN(S(=O)(=O)c3cnc(Cl)c(F)c3)CC2)cc1 ZINC000286372736 646871987 /nfs/dbraw/zinc/87/19/87/646871987.db2.gz CUWHPZQHVJORNH-UHFFFAOYSA-N 0 0 385.848 2.394 20 10 GECDRN CCN(Cc1cc(Br)ccc1O)C(=O)C(=O)N[C@@H](COC)C1CC1 ZINC000288132317 646908411 /nfs/dbraw/zinc/90/84/11/646908411.db2.gz LFENZWYMSRBPCF-AWEZNQCLSA-N 0 0 399.285 2.044 20 10 GECDRN COc1ccc(N2CCN(C(=O)c3nn(C)cc3Br)CC2)cc1 ZINC000292914821 647212137 /nfs/dbraw/zinc/21/21/37/647212137.db2.gz CSGWFBIHTIOMPD-UHFFFAOYSA-N 0 0 379.258 2.154 20 10 GECDRN Cc1cc(Br)cc(CN2CC(n3cc(C(C)(C)O)nn3)C2)c1O ZINC000374824592 647828042 /nfs/dbraw/zinc/82/80/42/647828042.db2.gz IUHPXFZFRKXZIU-UHFFFAOYSA-N 0 0 381.274 2.339 20 10 GECDRN Cn1ccnc1[C@](O)(C[NH2+]Cc1cccc(Br)c1[O-])C(F)(F)F ZINC000725849812 651481603 /nfs/dbraw/zinc/48/16/03/651481603.db2.gz YCHGSFQOSOPYOW-CYBMUJFWSA-N 0 0 394.191 2.428 20 10 GECDRN NS(=O)(=O)c1ccc(CN2C(=O)/C(=C\c3cccnc3)SC2=S)cc1 ZINC000726627178 651498863 /nfs/dbraw/zinc/49/88/63/651498863.db2.gz OJHONYWIWYVFET-RIYZIHGNSA-N 0 0 391.499 2.130 20 10 GECDRN COc1ccc(/C=C2/SC(=S)N(CC(N)=O)C2=O)cc1Br ZINC000727176932 651514787 /nfs/dbraw/zinc/51/47/87/651514787.db2.gz TYSNETRVYIFKJK-BJMVGYQFSA-N 0 0 387.280 2.144 20 10 GECDRN CCN(CC)c1ccc(CN(C)C(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000728221519 651540426 /nfs/dbraw/zinc/54/04/26/651540426.db2.gz XPDCAKWZPUYCGX-QGZVFWFLSA-N 0 0 384.567 2.412 20 10 GECDRN COc1ccc(O)c([C@@H](C)NC(=O)CCNS(=O)(=O)c2cccs2)c1 ZINC000728980720 651557061 /nfs/dbraw/zinc/55/70/61/651557061.db2.gz NNNSWUGHAHDDGP-LLVKDONJSA-N 0 0 384.479 2.008 20 10 GECDRN COc1ccc(O)c([C@H](C)NC(=O)Cn2cc(Br)ccc2=O)c1 ZINC000728978013 651557292 /nfs/dbraw/zinc/55/72/92/651557292.db2.gz KEVCDQNECAXZHM-JTQLQIEISA-N 0 0 381.226 2.202 20 10 GECDRN O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)C2=CC(=O)CS2)CC1 ZINC000732274307 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ZINC000920978975 654231221 /nfs/dbraw/zinc/23/12/21/654231221.db2.gz YOIWHSTWICCGLP-YRNVUSSQSA-N 0 0 381.479 2.120 20 10 GECDRN CO[C@]1(C[NH2+][C@H](C)c2cc(Br)c(F)cc2[O-])CCS(=O)(=O)C1 ZINC000903367085 654236591 /nfs/dbraw/zinc/23/65/91/654236591.db2.gz XBBKKGBLAJGRQS-OTYXRUKQSA-N 0 0 396.278 2.148 20 10 GECDRN C[C@H]([NH2+]CCCn1ccc(=O)[nH]c1=O)c1cc(Br)cc(F)c1[O-] ZINC000903432749 654239025 /nfs/dbraw/zinc/23/90/25/654239025.db2.gz QSEXGTVTZSNCRQ-VIFPVBQESA-N 0 0 386.221 2.297 20 10 GECDRN COc1ccc(N2CC[C@H](Nc3cnn(C)c(=O)c3Br)C2)cc1 ZINC000853759598 654319434 /nfs/dbraw/zinc/31/94/34/654319434.db2.gz XNTJMLFQWKGNTI-NSHDSACASA-N 0 0 379.258 2.242 20 10 GECDRN O=C(CNC(=O)c1ccc(F)cc1)NCc1cc(Br)ccc1O ZINC000804737154 654319992 /nfs/dbraw/zinc/31/99/92/654319992.db2.gz JQZCNBBIIDFYAL-UHFFFAOYSA-N 0 0 381.201 2.340 20 10 GECDRN CCNC(=O)NC1(C(=O)NCc2cc(Br)ccc2O)CCCC1 ZINC000804737156 654320089 /nfs/dbraw/zinc/32/00/89/654320089.db2.gz JUASXZUTZKARPP-UHFFFAOYSA-N 0 0 384.274 2.403 20 10 GECDRN CC(C)NC(=O)N1CCC[C@H]1C(=O)NCc1cc(Br)ccc1O ZINC000804740676 654320462 /nfs/dbraw/zinc/32/04/62/654320462.db2.gz LEOVRKQIHMVWEB-ZDUSSCGKSA-N 0 0 384.274 2.353 20 10 GECDRN Cn1nccc1[C@@H]1[C@@H]([NH2+]Cc2cccc(Br)c2[O-])CCC(=O)N1C ZINC000922404502 654390334 /nfs/dbraw/zinc/39/03/34/654390334.db2.gz KIOIQPCRRILATO-BBRMVZONSA-N 0 0 393.285 2.340 20 10 GECDRN O=C(NCc1cccc(Cl)c1O)N[C@@H]1CCCN(CC(F)(F)F)C1=O ZINC000893776741 654421276 /nfs/dbraw/zinc/42/12/76/654421276.db2.gz YIIRHIHTMMZKMH-LLVKDONJSA-N 0 0 379.766 2.398 20 10 GECDRN CCN(Cc1cn(-c2ccn(C)n2)nn1)Cc1cc(Br)ccc1O ZINC000906274799 654424872 /nfs/dbraw/zinc/42/48/72/654424872.db2.gz ZPHPZJPOINVPLL-UHFFFAOYSA-N 0 0 391.273 2.491 20 10 GECDRN CCOC(=O)[C@H]1CCCN(CC(=O)NCc2cccc(Br)c2O)C1 ZINC000907757744 654575180 /nfs/dbraw/zinc/57/51/80/654575180.db2.gz JUHINNRHLJBBIW-ZDUSSCGKSA-N 0 0 399.285 2.046 20 10 GECDRN C[C@@H]1CCCN(c2ccc(CNC(=O)CCCS(N)(=O)=O)cc2Cl)C1 ZINC000908013937 654596272 /nfs/dbraw/zinc/59/62/72/654596272.db2.gz SQRQJPUXBVEDGG-CYBMUJFWSA-N 0 0 387.933 2.261 20 10 GECDRN O=C(c1cc2cc(O)c(O)cc2s1)N1CCS(=O)(=O)C[C@@H]1C1CCC1 ZINC000910413129 654699219 /nfs/dbraw/zinc/69/92/19/654699219.db2.gz XTOFUUKALDMTKW-GFCCVEGCSA-N 0 0 381.475 2.352 20 10 GECDRN CN(C)c1ccc(CNC(=O)NCc2cn(C)nc2Br)cc1F ZINC000915371924 654869510 /nfs/dbraw/zinc/86/95/10/654869510.db2.gz KCRXSRGFALFEFJ-UHFFFAOYSA-N 0 0 384.253 2.387 20 10 GECDRN CCOC(=O)N1CSC[C@@H]1C(=O)NCc1cccc(Br)c1O ZINC000935663004 654909596 /nfs/dbraw/zinc/90/95/96/654909596.db2.gz NDSOLPIXVHFKPF-LLVKDONJSA-N 0 0 389.271 2.302 20 10 GECDRN Cc1nn(C)cc1C1=NO[C@@H](C(=O)NCc2cc(Br)ccc2O)C1 ZINC000935959344 654930497 /nfs/dbraw/zinc/93/04/97/654930497.db2.gz MFNIDKGFMZTNIU-OAHLLOKOSA-N 0 0 393.241 2.006 20 10 GECDRN