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(C=Cc1ccc(-c2nnn[n-]2)s1)c1cc(Br)cc(F)c1[O-] ZINC000826400181 948215918 /nfs/dbraw/zinc/21/59/18/948215918.db2.gz RJRFHIQKSQPFEX-IWQZZHSRSA-N -2 3 395.213 3.432 20 30 GGEDHL O=C(C=Cc1cc(-c2nnn[n-]2)cs1)c1cc(Br)cc(F)c1[O-] ZINC000826400314 948216762 /nfs/dbraw/zinc/21/67/62/948216762.db2.gz VLXCTFGLGBQISH-OWOJBTEDSA-N -2 3 395.213 3.432 20 30 GGEDHL O=C(C=Cc1cc(-c2nn[n-]n2)cs1)c1cc(Br)cc(F)c1[O-] ZINC000826400314 948216770 /nfs/dbraw/zinc/21/67/70/948216770.db2.gz VLXCTFGLGBQISH-OWOJBTEDSA-N -2 3 395.213 3.432 20 30 GGEDHL C=CCC1(C[N-]S(=O)(=O)c2cc(C(=O)[O-])oc2Br)CCCC1 ZINC000840894339 979277570 /nfs/dbraw/zinc/27/75/70/979277570.db2.gz RFBFDPGDIUPGBK-UHFFFAOYSA-N -2 3 392.271 3.155 20 30 GGEDHL C=CC(C)(C)CCC[N-]S(=O)(=O)c1sc(C(=O)[O-])cc1Br ZINC001588677170 983833959 /nfs/dbraw/zinc/83/39/59/983833959.db2.gz VSMBGFJAQLADKS-UHFFFAOYSA-N -2 3 396.328 3.480 20 30 GGEDHL C=CCCC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Br)cc1F ZINC001588778240 984160264 /nfs/dbraw/zinc/16/02/64/984160264.db2.gz YRSXLCVISXOHLA-UHFFFAOYSA-N -2 3 394.262 3.310 20 30 GGEDHL C=CCCC[C@@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Br)cc1F ZINC001588786222 984183869 /nfs/dbraw/zinc/18/38/69/984183869.db2.gz NYBMBBDYCUOZHH-SECBINFHSA-N -2 3 394.262 3.310 20 30 GGEDHL C=CCn1c(-c2cccc(CC(=C)C)c2[O-])nnc1N1CCC(C(=O)[O-])CC1 ZINC001588889403 984479526 /nfs/dbraw/zinc/47/95/26/984479526.db2.gz TUHSDPINMZIXIR-UHFFFAOYSA-N -2 3 382.464 3.256 20 30 GGEDHL Cc1sc([N-]C(=O)c2ccc(S(=O)(=O)[N-]C(C)(C)C)o2)c(C#N)c1C ZINC000033150900 204949952 /nfs/dbraw/zinc/94/99/52/204949952.db2.gz KAJDRYTXDHDONP-UHFFFAOYSA-N -2 3 381.479 3.159 20 30 GGEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](CCC(=O)[O-])c2ccccc2)c(Cl)c1 ZINC000392710360 565565777 /nfs/dbraw/zinc/56/57/77/565565777.db2.gz PVIHSTMZUYGNFU-OAHLLOKOSA-N -2 3 378.837 3.096 20 30 GGEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@@H](CC(=O)[O-])c1cccc(Cl)c1 ZINC000547919799 567263420 /nfs/dbraw/zinc/26/34/20/567263420.db2.gz GZARSCYCZNLHBF-AWEZNQCLSA-N -2 3 399.255 3.359 20 30 GGEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@H](CC(=O)[O-])c1cccc(Cl)c1 ZINC000547919800 567263609 /nfs/dbraw/zinc/26/36/09/567263609.db2.gz GZARSCYCZNLHBF-CQSZACIVSA-N -2 3 399.255 3.359 20 30 GGEDHL N#Cc1c(Cl)cccc1S(=O)(=O)[N-][C@H](CC(=O)[O-])c1cccc(Cl)c1 ZINC000547919851 567263728 /nfs/dbraw/zinc/26/37/28/567263728.db2.gz IWYRQUAPESWQSF-CQSZACIVSA-N -2 3 399.255 3.359 20 30 GGEDHL C=CCCC(C)(C)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)cc1F ZINC000660143555 567270590 /nfs/dbraw/zinc/27/05/90/567270590.db2.gz WYVMDSRUHNKURC-UHFFFAOYSA-N -2 3 392.518 3.001 20 30 GGEDHL Cc1cc([C@H]([N-]S(=O)(=O)c2cccc(Cl)c2C#N)C(=O)[O-])ccc1Cl ZINC000548540922 567326268 /nfs/dbraw/zinc/32/62/68/567326268.db2.gz FLZFDZJMIAXPLB-HNNXBMFYSA-N -2 3 399.255 3.278 20 30 GGEDHL N#CCc1cccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2Br)c1 ZINC000619470477 567457633 /nfs/dbraw/zinc/45/76/33/567457633.db2.gz WEQFYEZTFNLAJF-UHFFFAOYSA-N -2 3 395.234 3.014 20 30 GGEDHL CC[C@@H](C#N)S(=O)(=O)[N-]c1cc(Br)cc(C(C)(C)C)c1[O-] ZINC000594467696 567478623 /nfs/dbraw/zinc/47/86/23/567478623.db2.gz XOTLRJOKRCFYNQ-JTQLQIEISA-N -2 3 375.288 3.496 20 30 GGEDHL Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-][C@H](C)[C@@H](C(=O)[O-])C(C)C ZINC000594671095 567493586 /nfs/dbraw/zinc/49/35/86/567493586.db2.gz HHWUTMWBSBGWNN-ABAIWWIYSA-N -2 3 380.491 3.105 20 30 GGEDHL N#Cc1[n-]c(=NC2CCC(N=c3[n-]c(C#N)c(Cl)s3)CC2)sc1Cl ZINC000596078354 567607319 /nfs/dbraw/zinc/60/73/19/567607319.db2.gz WVTKHAYHRJAWEW-UHFFFAOYSA-N -2 3 399.332 3.329 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(CSCC(=O)[O-])c1 ZINC000738230368 599922795 /nfs/dbraw/zinc/92/27/95/599922795.db2.gz QGTPLFJSDACHRS-UHFFFAOYSA-N -2 3 399.472 3.165 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(C(C)(C)C(=O)[O-])cc1 ZINC000738230114 600882797 /nfs/dbraw/zinc/88/27/97/600882797.db2.gz NUCICHMMXOQBHL-UHFFFAOYSA-N -2 3 381.432 3.209 20 30 GGEDHL N#Cc1ccc(-c2nnc(CN(CC(=O)[O-])Cc3cc(Cl)ccc3[O-])o2)cc1 ZINC000833070531 601006954 /nfs/dbraw/zinc/00/69/54/601006954.db2.gz LCYSJIYGGGAFAQ-UHFFFAOYSA-N -2 3 398.806 3.054 20 30 GGEDHL N#Cc1cccc([C@@H](OC(=O)c2cccc(Br)c2[O-])C(=O)[O-])c1 ZINC000833077737 601353381 /nfs/dbraw/zinc/35/33/81/601353381.db2.gz ZRLOZCKUOPUKRD-CQSZACIVSA-N -2 3 376.162 3.009 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](c1ccccc1)C(C)(C)C(=O)[O-] ZINC000832842815 604391236 /nfs/dbraw/zinc/39/12/36/604391236.db2.gz KKZLCOWNHSWAAH-LJQANCHMSA-N -2 3 395.459 3.177 20 30 GGEDHL C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3[O-])cc2[n-]c1=S ZINC000153622260 1422654843 /nfs/dbraw/zinc/65/48/43/1422654843.db2.gz NANUWJPTKLAYIC-UHFFFAOYSA-N -2 3 387.848 3.483 20 30 GGEDHL Cc1cc([O-])c([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C(C)(C)C#N)cc1 ZINC000156539913 1423825030 /nfs/dbraw/zinc/82/50/30/1423825030.db2.gz ISPKALXLVXPOKP-UHFFFAOYSA-N -2 3 375.406 3.211 20 30 GGEDHL Cc1cc(C)n(N=Cc2cc(Cl)c3ccccc3c2[O-])c(=O)c1-c1nn[n-]n1 ZINC000826265387 1425700814 /nfs/dbraw/zinc/70/08/14/1425700814.db2.gz WYAGJVIYMKVDAY-UHFFFAOYSA-N -2 3 394.822 3.040 20 30 GGEDHL Cc1cc(C)n(N=Cc2cc(Cl)c3ccccc3c2[O-])c(=O)c1-c1nnn[n-]1 ZINC000826265387 1425700816 /nfs/dbraw/zinc/70/08/16/1425700816.db2.gz WYAGJVIYMKVDAY-UHFFFAOYSA-N -2 3 394.822 3.040 20 30 GGEDHL C=CCN(Cc1cccc(-c2nnn[n-]2)c1)C(=O)[N-]c1ncc(CCC)s1 ZINC000823915321 1426796551 /nfs/dbraw/zinc/79/65/51/1426796551.db2.gz USKBJNDLLGCUOO-UHFFFAOYSA-N -2 3 383.481 3.496 20 30 GGEDHL C=CCN(Cc1cccc(-c2nn[n-]n2)c1)C(=O)[N-]c1ncc(CCC)s1 ZINC000823915321 1426796557 /nfs/dbraw/zinc/79/65/57/1426796557.db2.gz USKBJNDLLGCUOO-UHFFFAOYSA-N -2 3 383.481 3.496 20 30 GGEDHL Cc1c(C(=O)C=Cc2ccc([O-])c(F)c2)cnn1-c1ccc(-c2nn[n-]n2)cc1 ZINC000826234007 1426921114 /nfs/dbraw/zinc/92/11/14/1426921114.db2.gz DEFKVVLCGUSXQV-KRXBUXKQSA-N -2 3 390.378 3.102 20 30 GGEDHL Cc1c(C(=O)C=Cc2ccc([O-])c(F)c2)cnn1-c1ccc(-c2nnn[n-]2)cc1 ZINC000826234007 1426921117 /nfs/dbraw/zinc/92/11/17/1426921117.db2.gz DEFKVVLCGUSXQV-KRXBUXKQSA-N -2 3 390.378 3.102 20 30 GGEDHL C=C(C)CN(C)C(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC000180432782 1429868102 /nfs/dbraw/zinc/86/81/02/1429868102.db2.gz SOSCTYJHWOULBL-UHFFFAOYSA-N -2 3 394.880 3.495 20 30 GGEDHL C=C(C)[C@@H](CC(=O)[N-]c1nc(-c2cccc(-c3nn[n-]n3)c2)cs1)OCC ZINC000823874791 1447138439 /nfs/dbraw/zinc/13/84/39/1447138439.db2.gz YXSACQGVCSTNRY-OAHLLOKOSA-N -2 3 384.465 3.300 20 30 GGEDHL C=C(C)[C@@H](CC(=O)[N-]c1nc(-c2cccc(-c3nnn[n-]3)c2)cs1)OCC ZINC000823874791 1447138440 /nfs/dbraw/zinc/13/84/40/1447138440.db2.gz YXSACQGVCSTNRY-OAHLLOKOSA-N -2 3 384.465 3.300 20 30 GGEDHL N#Cc1cccc(CC(=O)[N-]c2nc(-c3ccc(-c4nn[n-]n4)cc3)cs2)c1 ZINC000822837172 1450287454 /nfs/dbraw/zinc/28/74/54/1450287454.db2.gz IGVBPZDUVKGIHV-UHFFFAOYSA-N -2 3 387.428 3.043 20 30 GGEDHL N#Cc1cccc(CC(=O)[N-]c2nc(-c3ccc(-c4nnn[n-]4)cc3)cs2)c1 ZINC000822837172 1450287456 /nfs/dbraw/zinc/28/74/56/1450287456.db2.gz IGVBPZDUVKGIHV-UHFFFAOYSA-N -2 3 387.428 3.043 20 30 GGEDHL N#CC1([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)CCCCC1 ZINC001192442915 960560858 /nfs/dbraw/zinc/56/08/58/960560858.db2.gz IYBLTRZPHQYPML-UHFFFAOYSA-N -2 3 377.249 3.196 20 30 GGEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2F)cc1C(F)(F)F ZINC000484528004 974220425 /nfs/dbraw/zinc/22/04/25/974220425.db2.gz BXPPBEKLSCXGBI-UHFFFAOYSA-N -2 3 388.298 3.215 20 30 GGEDHL COc1cc(C=NNc2ccc(C(=O)[O-])cc2OC)cc(Br)c1[O-] ZINC000756905765 978702269 /nfs/dbraw/zinc/70/22/69/978702269.db2.gz IWRMMSUTPBXWSN-UHFFFAOYSA-N -2 3 395.209 3.316 20 30 GGEDHL C=CCCC[C@@H]([N-]S(=O)(=O)c1c(Cl)cccc1Br)C(=O)[O-] ZINC001588798823 984238678 /nfs/dbraw/zinc/23/86/78/984238678.db2.gz RZJNQFDLVCKZJE-LLVKDONJSA-N -2 3 396.690 3.190 20 30 GGEDHL C=CCCc1ccccc1[N-]S(=O)(=O)c1ccc(OCCC(=O)[O-])cc1 ZINC001588817150 984274615 /nfs/dbraw/zinc/27/46/15/984274615.db2.gz AIMKIKWAUACCKS-UHFFFAOYSA-N -2 3 375.446 3.460 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(Cl)c(F)c(C(=O)[O-])c1 ZINC001599940376 985447583 /nfs/dbraw/zinc/44/75/83/985447583.db2.gz INEYNERWGLRFQO-UHFFFAOYSA-N -2 3 391.786 3.338 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCCc2cc(C(=O)[O-])ccc21 ZINC001599940545 985449367 /nfs/dbraw/zinc/44/93/67/985449367.db2.gz KXBHEYIIDPFCFY-UHFFFAOYSA-N -2 3 393.443 3.276 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(C[C@H](C)C(=O)[O-])cc1 ZINC001599940769 985451775 /nfs/dbraw/zinc/45/17/75/985451775.db2.gz RHXQMMBIBZBXPK-LBPRGKRZSA-N -2 3 381.432 3.110 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(Br)cc1[O-] ZINC000515078313 566691522 /nfs/dbraw/zinc/69/15/22/566691522.db2.gz OUZGNCTXGCOYAW-UHFFFAOYSA-N -2 3 390.237 3.315 20 30 GGEDHL N#Cc1ccsc1C(=O)[N-]c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1F ZINC000477458798 567395410 /nfs/dbraw/zinc/39/54/10/567395410.db2.gz XTLZPPNYKHSZLI-UHFFFAOYSA-N -2 3 399.856 3.105 20 30 GGEDHL COc1cc(/C=C\c2nc(C(=O)[O-])ccc2C#N)c(Br)cc1[O-] ZINC000436562073 567435095 /nfs/dbraw/zinc/43/50/95/567435095.db2.gz JHKWLDAXABZRTB-RQOWECAXSA-N -2 3 375.178 3.299 20 30 GGEDHL C=C[C@@H](C)NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC000436586767 567436690 /nfs/dbraw/zinc/43/66/90/567436690.db2.gz NFHXPHHBMMIMBM-LLVKDONJSA-N -2 3 380.853 3.151 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H](C(=O)[O-])c1cccc(Cl)c1 ZINC000738230207 600323566 /nfs/dbraw/zinc/32/35/66/600323566.db2.gz OYRJNGDKAMRQOR-QGZVFWFLSA-N -2 3 388.807 3.231 20 30 GGEDHL N#Cc1ccc([C@H](OC(=O)c2cccc(Br)c2[O-])C(=O)[O-])cc1 ZINC000739113946 600617263 /nfs/dbraw/zinc/61/72/63/600617263.db2.gz CSWBUUXPKDVPDJ-AWEZNQCLSA-N -2 3 376.162 3.009 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1scc(C2CC2)c1C(=O)[O-] ZINC000832842486 601810139 /nfs/dbraw/zinc/81/01/39/601810139.db2.gz CQKODTSAHPKEDI-UHFFFAOYSA-N -2 3 385.445 3.484 20 30 GGEDHL CC[C@@H](c1ccccc1)N(CC(=O)[O-])C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000829028712 604428570 /nfs/dbraw/zinc/42/85/70/604428570.db2.gz XJGAPHGROXHDQQ-IBGZPJMESA-N -2 3 395.459 3.273 20 30 GGEDHL CC(C)c1nc(-c2nn[n-]n2)c(N=NCc2cc(Cl)c([O-])cc2Cl)o1 ZINC000824353009 607964698 /nfs/dbraw/zinc/96/46/98/607964698.db2.gz TWYVJHLGFZFASJ-UHFFFAOYSA-N -2 3 382.211 3.437 20 30 GGEDHL C#CCCCCCC(=O)[N-]c1ncc(Cc2ccc(-c3nnn[n-]3)cc2)s1 ZINC000823840743 1427082094 /nfs/dbraw/zinc/08/20/94/1427082094.db2.gz DFQGOMWBSJJVPJ-UHFFFAOYSA-N -2 3 380.477 3.436 20 30 GGEDHL C#CCCCCCC(=O)[N-]c1ncc(Cc2ccc(-c3nn[n-]n3)cc2)s1 ZINC000823840743 1427082101 /nfs/dbraw/zinc/08/21/01/1427082101.db2.gz DFQGOMWBSJJVPJ-UHFFFAOYSA-N -2 3 380.477 3.436 20 30 GGEDHL C=C(C)[C@@H](CC(=O)[N-]c1nc(-c2ccc(-c3nn[n-]n3)cc2)cs1)OCC ZINC000823873195 1441879231 /nfs/dbraw/zinc/87/92/31/1441879231.db2.gz JTYDIPSWRXQUKR-OAHLLOKOSA-N -2 3 384.465 3.300 20 30 GGEDHL C=C(C)[C@@H](CC(=O)[N-]c1nc(-c2ccc(-c3nnn[n-]3)cc2)cs1)OCC ZINC000823873195 1441879233 /nfs/dbraw/zinc/87/92/33/1441879233.db2.gz JTYDIPSWRXQUKR-OAHLLOKOSA-N -2 3 384.465 3.300 20 30 GGEDHL C=CCN(Cc1cccc(-c2nn[n-]n2)c1)C(=O)[N-]c1scnc1C1CC1 ZINC000823915413 1442181285 /nfs/dbraw/zinc/18/12/85/1442181285.db2.gz XGABFBKJSYGIEJ-UHFFFAOYSA-N -2 3 381.465 3.421 20 30 GGEDHL C=CCN(Cc1cccc(-c2nnn[n-]2)c1)C(=O)[N-]c1scnc1C1CC1 ZINC000823915413 1442181291 /nfs/dbraw/zinc/18/12/91/1442181291.db2.gz XGABFBKJSYGIEJ-UHFFFAOYSA-N -2 3 381.465 3.421 20 30 GGEDHL N#Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2F)ccc1C(F)(F)F ZINC000410055913 973927944 /nfs/dbraw/zinc/92/79/44/973927944.db2.gz SHSMHTHVLGWBJT-UHFFFAOYSA-N -2 3 388.298 3.215 20 30 GGEDHL N#Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2F)cc1C(F)(F)F ZINC000484533416 974220597 /nfs/dbraw/zinc/22/05/97/974220597.db2.gz XSRDGSNINNBINJ-UHFFFAOYSA-N -2 3 388.298 3.215 20 30 GGEDHL CC(C)(C)c1ccc([C@@H](CC(=O)[O-])[N-]S(=O)(=O)c2ccsc2C#N)cc1 ZINC000593257362 974981263 /nfs/dbraw/zinc/98/12/63/974981263.db2.gz FHMQNZMMQUACDY-CQSZACIVSA-N -2 3 392.502 3.412 20 30 GGEDHL C=CCCC(C)(C)C[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br ZINC001588778017 984158926 /nfs/dbraw/zinc/15/89/26/984158926.db2.gz PKSCQKIEFNPOFO-UHFFFAOYSA-N -2 3 380.260 3.011 20 30 GGEDHL C=CCCC[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Br)C(=O)[O-] ZINC001588798505 984236664 /nfs/dbraw/zinc/23/66/64/984236664.db2.gz HWTGVUYHNSOKFO-NSHDSACASA-N -2 3 396.690 3.190 20 30 GGEDHL C=CCN=c1scc(-c2ccc(O)cc2[O-])n1N=Cc1cc(C(=O)[O-])c(C)o1 ZINC001588838745 984341393 /nfs/dbraw/zinc/34/13/93/984341393.db2.gz INCZTUDVJWPCON-UHFFFAOYSA-N -2 3 399.428 3.196 20 30 GGEDHL CCc1cccc(CC)c1NC(=O)C(C#N)=C([O-])c1ccc(C=CC(=O)[O-])o1 ZINC001597585803 988398550 /nfs/dbraw/zinc/39/85/50/988398550.db2.gz WRGCIRIGHOYLMX-SOGBHIHOSA-N -2 3 380.400 3.463 20 30 GGEDHL CCc1cccc(CC)c1NC(=O)C(C#N)=C([O-])c1ccc(C=CC(=O)[O-])o1 ZINC001597585802 988398960 /nfs/dbraw/zinc/39/89/60/988398960.db2.gz WRGCIRIGHOYLMX-SLWQEBJJSA-N -2 3 380.400 3.463 20 30 GGEDHL CCc1cccc(CC)c1NC(=O)C(C#N)=C([O-])c1ccc(C=CC(=O)[O-])o1 ZINC001597585801 988399103 /nfs/dbraw/zinc/39/91/03/988399103.db2.gz WRGCIRIGHOYLMX-PXUDHTSWSA-N -2 3 380.400 3.463 20 30 GGEDHL COc1ccc([O-])c(S(=O)(=O)[N-]c2ccccc2SC[C@@H](C)C#N)c1 ZINC000539398986 566578408 /nfs/dbraw/zinc/57/84/08/566578408.db2.gz CDYJCVKMZYMZDX-LBPRGKRZSA-N -2 3 378.475 3.453 20 30 GGEDHL C=CCC[C@@H]([N-]S(=O)(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)[O-] ZINC000564851753 567015051 /nfs/dbraw/zinc/01/50/51/567015051.db2.gz UXNPXOOJXKNGJI-GFCCVEGCSA-N -2 3 386.882 3.161 20 30 GGEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](C(=O)[O-])c2c(Cl)cccc2Cl)s1 ZINC000522058167 567098084 /nfs/dbraw/zinc/09/80/84/567098084.db2.gz ZAVDVNPSQVUWPH-LBPRGKRZSA-N -2 3 391.257 3.031 20 30 GGEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](C(=O)[O-])c2c(Cl)cccc2Cl)s1 ZINC000522058166 567098860 /nfs/dbraw/zinc/09/88/60/567098860.db2.gz ZAVDVNPSQVUWPH-GFCCVEGCSA-N -2 3 391.257 3.031 20 30 GGEDHL Cc1cccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2Br)c1C#N ZINC000548551027 567328287 /nfs/dbraw/zinc/32/82/87/567328287.db2.gz XSWBVFRTTRBURJ-UHFFFAOYSA-N -2 3 395.234 3.128 20 30 GGEDHL N#CC1(CS(=O)(=O)[N-][C@@H](C(=O)[O-])c2c(Cl)cccc2Cl)CCCC1 ZINC000548563957 567329670 /nfs/dbraw/zinc/32/96/70/567329670.db2.gz PTMYKVDYYCSCEV-CYBMUJFWSA-N -2 3 391.276 3.122 20 30 GGEDHL COc1cc(/C=C/c2nc(C(=O)[O-])ccc2C#N)c(Br)cc1[O-] ZINC000436562071 567434892 /nfs/dbraw/zinc/43/48/92/567434892.db2.gz JHKWLDAXABZRTB-DUXPYHPUSA-N -2 3 375.178 3.299 20 30 GGEDHL N#Cc1[n-]c(=N[C@H]2CC[C@H](N=c3[n-]c(C#N)c(Cl)s3)CC2)sc1Cl ZINC000596173540 567613479 /nfs/dbraw/zinc/61/34/79/567613479.db2.gz WVTKHAYHRJAWEW-ZKCHVHJHSA-N -2 3 399.332 3.329 20 30 GGEDHL O=C([O-])c1ccc(O)c(C=Nn2c(SCc3ccccc3)n[n-]c2=S)c1 ZINC000740160271 599907273 /nfs/dbraw/zinc/90/72/73/599907273.db2.gz JDKDWOPZCQOTKD-UHFFFAOYSA-N -2 3 386.458 3.145 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(OCCCC(=O)[O-])cc1 ZINC000738229659 600481845 /nfs/dbraw/zinc/48/18/45/600481845.db2.gz LWLLNECRCKBBLB-UHFFFAOYSA-N -2 3 397.431 3.091 20 30 GGEDHL O=C([O-])c1ccccc1-c1ccc(C=N[N-]S(=O)(=O)CCc2ccccc2)o1 ZINC000833334019 600724816 /nfs/dbraw/zinc/72/48/16/600724816.db2.gz ICSJOORFZREKEO-UHFFFAOYSA-N -2 3 398.440 3.141 20 30 GGEDHL COc1cc(C(=O)/C=C\c2cc(C)c(OCC(=O)[O-])c(C)c2)c(OC)cc1[O-] ZINC000831860759 601951779 /nfs/dbraw/zinc/95/17/79/601951779.db2.gz AEEKMTUQORATEY-WAYWQWQTSA-N -2 3 386.400 3.386 20 30 GGEDHL O=C([O-])CCCOc1ccc(C(=O)C=Cc2ccc(-c3nnn[n-]3)s2)cc1 ZINC000823387314 606389647 /nfs/dbraw/zinc/38/96/47/606389647.db2.gz IEQZFSTXMPWDDZ-VQHVLOKHSA-N -2 3 384.417 3.068 20 30 GGEDHL CSc1cc(Br)ccc1C=N[N-]c1oc(C)nc1-c1nn[n-]n1 ZINC000821979524 606702400 /nfs/dbraw/zinc/70/24/00/606702400.db2.gz SOIJYWDVZDOXGV-UHFFFAOYSA-N -2 3 394.258 3.094 20 30 GGEDHL N#Cc1cccc(CC(=O)[N-]c2nc(-c3cccc(-c4nn[n-]n4)c3)cs2)c1 ZINC000826386890 1424084633 /nfs/dbraw/zinc/08/46/33/1424084633.db2.gz XHAZBBRZEZEBEW-UHFFFAOYSA-N -2 3 387.428 3.043 20 30 GGEDHL N#Cc1cccc(CC(=O)[N-]c2nc(-c3cccc(-c4nnn[n-]4)c3)cs2)c1 ZINC000826386890 1424084638 /nfs/dbraw/zinc/08/46/38/1424084638.db2.gz XHAZBBRZEZEBEW-UHFFFAOYSA-N -2 3 387.428 3.043 20 30 GGEDHL C=CCN(Cc1cccc(-c2nn[n-]n2)c1)C(=O)[N-]c1nc(CC)c(C)s1 ZINC000819745666 1425948727 /nfs/dbraw/zinc/94/87/27/1425948727.db2.gz OQJSRNDWPOLYGK-UHFFFAOYSA-N -2 3 383.481 3.414 20 30 GGEDHL C=CCN(Cc1cccc(-c2nnn[n-]2)c1)C(=O)[N-]c1nc(CC)c(C)s1 ZINC000819745666 1425948732 /nfs/dbraw/zinc/94/87/32/1425948732.db2.gz OQJSRNDWPOLYGK-UHFFFAOYSA-N -2 3 383.481 3.414 20 30 GGEDHL Cc1cc(C(=O)C=Cc2cn(C)nc2-c2ccc(-c3nn[n-]n3)cc2)ccc1[O-] ZINC000826256871 1441553786 /nfs/dbraw/zinc/55/37/86/1441553786.db2.gz DMKXFCYOITZNOO-CSKARUKUSA-N -2 3 386.415 3.177 20 30 GGEDHL Cc1cc(C(=O)C=Cc2cn(C)nc2-c2ccc(-c3nnn[n-]3)cc2)ccc1[O-] ZINC000826256871 1441553790 /nfs/dbraw/zinc/55/37/90/1441553790.db2.gz DMKXFCYOITZNOO-CSKARUKUSA-N -2 3 386.415 3.177 20 30 GGEDHL C=C(C)[C@H](CC(=O)[N-]c1nc(-c2ccc(-c3nn[n-]n3)cc2)cs1)OCC ZINC000823873193 1443122984 /nfs/dbraw/zinc/12/29/84/1443122984.db2.gz JTYDIPSWRXQUKR-HNNXBMFYSA-N -2 3 384.465 3.300 20 30 GGEDHL C=C(C)[C@H](CC(=O)[N-]c1nc(-c2ccc(-c3nnn[n-]3)cc2)cs1)OCC ZINC000823873193 1443122989 /nfs/dbraw/zinc/12/29/89/1443122989.db2.gz JTYDIPSWRXQUKR-HNNXBMFYSA-N -2 3 384.465 3.300 20 30 GGEDHL C=C(C)[C@H](CC(=O)[N-]c1nc(-c2cccc(-c3nn[n-]n3)c2)cs1)OCC ZINC000823874790 1446556972 /nfs/dbraw/zinc/55/69/72/1446556972.db2.gz YXSACQGVCSTNRY-HNNXBMFYSA-N -2 3 384.465 3.300 20 30 GGEDHL C=C(C)[C@H](CC(=O)[N-]c1nc(-c2cccc(-c3nnn[n-]3)c2)cs1)OCC ZINC000823874790 1446556976 /nfs/dbraw/zinc/55/69/76/1446556976.db2.gz YXSACQGVCSTNRY-HNNXBMFYSA-N -2 3 384.465 3.300 20 30 GGEDHL Cc1cccc([C@H]([N-]S(=O)(=O)c2c(C#N)sc3ccccc32)C(=O)[O-])c1 ZINC001594399298 958826053 /nfs/dbraw/zinc/82/60/53/958826053.db2.gz FCVOHJYENFIBHQ-INIZCTEOSA-N -2 3 386.454 3.186 20 30 GGEDHL CCCCCCCC[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1Br ZINC000159136084 959110504 /nfs/dbraw/zinc/11/05/04/959110504.db2.gz DEYFOFQLYFWMJM-UHFFFAOYSA-N -2 3 382.276 3.379 20 30 GGEDHL C=CCC(C)(C)C[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1Br ZINC001573351681 962981757 /nfs/dbraw/zinc/98/17/57/962981757.db2.gz WSLFSQDWYYMBQH-UHFFFAOYSA-N -2 3 394.262 3.167 20 30 GGEDHL N#Cc1ccc(S(=O)(=O)[N-]c2c(F)cccc2C(=O)[O-])cc1C(F)(F)F ZINC000547912174 974450072 /nfs/dbraw/zinc/45/00/72/974450072.db2.gz JTNGEVVCOYZTEU-UHFFFAOYSA-N -2 3 388.298 3.215 20 30 GGEDHL N#Cc1cc(S(=O)(=O)[N-]c2c(F)cccc2C(=O)[O-])ccc1C(F)(F)F ZINC000548830514 974474383 /nfs/dbraw/zinc/47/43/83/974474383.db2.gz PHUAEGCWSQJPOZ-UHFFFAOYSA-N -2 3 388.298 3.215 20 30 GGEDHL C=CCCC[C@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Br)cc1F ZINC001588786224 984183609 /nfs/dbraw/zinc/18/36/09/984183609.db2.gz NYBMBBDYCUOZHH-VIFPVBQESA-N -2 3 394.262 3.310 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(F)c(C(=O)[O-])c1Cl ZINC001599940329 985446436 /nfs/dbraw/zinc/44/64/36/985446436.db2.gz GHLZJOKNGDHVFK-UHFFFAOYSA-N -2 3 391.786 3.338 20 30 GGEDHL CCc1cccc(CC)c1NC(=O)C(C#N)=C([O-])c1ccc(C=CC(=O)[O-])o1 ZINC001597585800 988398768 /nfs/dbraw/zinc/39/87/68/988398768.db2.gz WRGCIRIGHOYLMX-HGPCXVNDSA-N -2 3 380.400 3.463 20 30 GGEDHL C[C@@]([N-]S(=O)(=O)c1c(C#N)sc2ccccc21)(C(=O)[O-])c1ccccc1 ZINC001593326435 994877930 /nfs/dbraw/zinc/87/79/30/994877930.db2.gz VATYKRUDOPNQIL-SFHVURJKSA-N -2 3 386.454 3.051 20 30 GGEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](CCC(=O)[O-])c2ccccc2)c(Cl)c1 ZINC000392710359 565565672 /nfs/dbraw/zinc/56/56/72/565565672.db2.gz PVIHSTMZUYGNFU-HNNXBMFYSA-N -2 3 378.837 3.096 20 30 GGEDHL Cc1cc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2Br)ccc1C#N ZINC000322783874 565610633 /nfs/dbraw/zinc/61/06/33/565610633.db2.gz JSBOYKQYUZVHJJ-UHFFFAOYSA-N -2 3 395.234 3.128 20 30 GGEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@H](CCC(=O)[O-])c2ccccc2)c1 ZINC000327224206 565628201 /nfs/dbraw/zinc/62/82/01/565628201.db2.gz VRGMWKMQXYNFQJ-OAHLLOKOSA-N -2 3 378.837 3.096 20 30 GGEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@@H](CCC(=O)[O-])c2ccccc2)c1 ZINC000327224204 565628248 /nfs/dbraw/zinc/62/82/48/565628248.db2.gz VRGMWKMQXYNFQJ-HNNXBMFYSA-N -2 3 378.837 3.096 20 30 GGEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@@H](CC(=O)[O-])c2cccc(Cl)c2)c1 ZINC000547909712 567260290 /nfs/dbraw/zinc/26/02/90/567260290.db2.gz PIQDTRHSGJHGEA-AWEZNQCLSA-N -2 3 399.255 3.359 20 30 GGEDHL N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@H](CC(=O)[O-])c2cccc(Cl)c2)c1 ZINC000547909713 567260719 /nfs/dbraw/zinc/26/07/19/567260719.db2.gz PIQDTRHSGJHGEA-CQSZACIVSA-N -2 3 399.255 3.359 20 30 GGEDHL C=C[C@H](C)NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC000436586769 567436703 /nfs/dbraw/zinc/43/67/03/567436703.db2.gz NFHXPHHBMMIMBM-NSHDSACASA-N -2 3 380.853 3.151 20 30 GGEDHL Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-][C@@H](C)CCCCC(=O)[O-] ZINC000594673807 567493252 /nfs/dbraw/zinc/49/32/52/567493252.db2.gz XLNJSAKRYUYISM-NSHDSACASA-N -2 3 380.491 3.393 20 30 GGEDHL Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-]C(C)(C)C[C@@H](C)C(=O)[O-] ZINC000594671739 567493793 /nfs/dbraw/zinc/49/37/93/567493793.db2.gz YUFLIYRXMNMKSY-SNVBAGLBSA-N -2 3 380.491 3.249 20 30 GGEDHL N#Cc1ccc(C(=O)N=c2cc(-c3ccc(Br)s3)[n-][nH]2)cc1[O-] ZINC000443548358 567766682 /nfs/dbraw/zinc/76/66/82/567766682.db2.gz IOTWACQBXKSHAR-UHFFFAOYSA-N -2 3 389.234 3.152 20 30 GGEDHL Cc1[nH]c2ccccc2c1C(=O)C(C#N)=C([O-])c1ccc(-c2nn[n-]n2)cc1C ZINC000826243776 607397900 /nfs/dbraw/zinc/39/79/00/607397900.db2.gz VHTCACNLGSRRCX-MRXNPFEDSA-N -2 3 384.399 3.170 20 30 GGEDHL N#Cc1ccc([C@@H](OC(=O)c2cccc(Br)c2[O-])C(=O)[O-])cc1 ZINC000739113947 600617194 /nfs/dbraw/zinc/61/71/94/600617194.db2.gz CSWBUUXPKDVPDJ-CQSZACIVSA-N -2 3 376.162 3.009 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H](C2CCCCC2)C[C@@H]1C(=O)[O-] ZINC000832843333 601093112 /nfs/dbraw/zinc/09/31/12/601093112.db2.gz UMZKURCRRVUEEK-VQIMIIECSA-N -2 3 399.491 3.090 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)[O-] ZINC000832843329 601093207 /nfs/dbraw/zinc/09/32/07/601093207.db2.gz UMZKURCRRVUEEK-LPHOPBHVSA-N -2 3 399.491 3.090 20 30 GGEDHL N#Cc1cccc([C@H](OC(=O)c2cccc(Br)c2[O-])C(=O)[O-])c1 ZINC000833077736 601353434 /nfs/dbraw/zinc/35/34/34/601353434.db2.gz ZRLOZCKUOPUKRD-AWEZNQCLSA-N -2 3 376.162 3.009 20 30 GGEDHL O=C([O-])c1cc(NN=Cc2c[nH]c3ccc(-c4nnn[n-]4)cc23)ccc1Cl ZINC000823387488 607146312 /nfs/dbraw/zinc/14/63/12/607146312.db2.gz MFQZLYWOUUQLRW-UHFFFAOYSA-N -2 3 381.783 3.146 20 30 GGEDHL O=C([O-])c1cc(NN=Cc2c[nH]c3ccc(-c4nn[n-]n4)cc23)ccc1Cl ZINC000823387488 607146314 /nfs/dbraw/zinc/14/63/14/607146314.db2.gz MFQZLYWOUUQLRW-UHFFFAOYSA-N -2 3 381.783 3.146 20 30 GGEDHL Cn1cc(C=CC(=O)c2cc(F)ccc2[O-])c(-c2ccc(-c3nnn[n-]3)cc2)n1 ZINC000826359725 609309846 /nfs/dbraw/zinc/30/98/46/609309846.db2.gz PCFXRROYTQWHSK-SOFGYWHQSA-N -2 3 390.378 3.008 20 30 GGEDHL Cn1cc(C=CC(=O)c2cc(F)ccc2[O-])c(-c2ccc(-c3nn[n-]n3)cc2)n1 ZINC000826359725 609309848 /nfs/dbraw/zinc/30/98/48/609309848.db2.gz PCFXRROYTQWHSK-SOFGYWHQSA-N -2 3 390.378 3.008 20 30 GGEDHL Cn1cc(C=CC(=O)c2ccc(F)cc2[O-])c(-c2ccc(-c3nnn[n-]3)cc2)n1 ZINC000826360080 609310118 /nfs/dbraw/zinc/31/01/18/609310118.db2.gz XDSHOJKDKWKWCT-TWGQIWQCSA-N -2 3 390.378 3.008 20 30 GGEDHL Cn1cc(C=CC(=O)c2ccc(F)cc2[O-])c(-c2ccc(-c3nn[n-]n3)cc2)n1 ZINC000826360080 609310121 /nfs/dbraw/zinc/31/01/21/609310121.db2.gz XDSHOJKDKWKWCT-TWGQIWQCSA-N -2 3 390.378 3.008 20 30 GGEDHL CCCCCCCCc1nnc([N-]C(=O)c2ccc(-c3nnn[n-]3)cn2)s1 ZINC000736449224 1426937508 /nfs/dbraw/zinc/93/75/08/1426937508.db2.gz RKTONZHIWYXIJS-UHFFFAOYSA-N -2 3 386.485 3.269 20 30 GGEDHL Cc1cc([N-]S(=O)(=O)c2cccc(C#N)c2)ccc1-n1cccc1C(=O)[O-] ZINC000072066820 1409844302 /nfs/dbraw/zinc/84/43/02/1409844302.db2.gz GOTDJOYXROKWNS-UHFFFAOYSA-N -2 3 381.413 3.156 20 30 GGEDHL N#Cc1ccc([O-])c(NC(=O)Cn2c(-c3ccc(Cl)cc3)n[n-]c2=S)c1 ZINC000176821581 1428484882 /nfs/dbraw/zinc/48/48/82/1428484882.db2.gz GOKYYJBRUSZQTC-UHFFFAOYSA-N -2 3 385.836 3.477 20 30 GGEDHL Cc1cc([N-]S(=O)(=O)c2ccc(C#N)cc2)ccc1-n1cccc1C(=O)[O-] ZINC000110143259 1411833950 /nfs/dbraw/zinc/83/39/50/1411833950.db2.gz WNMCFURLFYEPAY-UHFFFAOYSA-N -2 3 381.413 3.156 20 30 GGEDHL C=CCn1c(=O)c2ccc(C(=O)Nc3ccc([O-])c(Cl)c3)cc2[n-]c1=S ZINC000135906633 1417276866 /nfs/dbraw/zinc/27/68/66/1417276866.db2.gz BYIRMSLKFMFYDN-UHFFFAOYSA-N -2 3 387.848 3.483 20 30 GGEDHL COc1cc(C=C2CCc3cc(-c4nn[n-]n4)ccc3C2=O)cc(Cl)c1[O-] ZINC000821713053 1426666635 /nfs/dbraw/zinc/66/66/35/1426666635.db2.gz QUFWGWQTBZQXDK-SDQBBNPISA-N -2 3 382.807 3.447 20 30 GGEDHL COc1cc(C=C2CCc3cc(-c4nnn[n-]4)ccc3C2=O)cc(Cl)c1[O-] ZINC000821713053 1426666640 /nfs/dbraw/zinc/66/66/40/1426666640.db2.gz QUFWGWQTBZQXDK-SDQBBNPISA-N -2 3 382.807 3.447 20 30 GGEDHL CC(C)(C)[N-]S(=O)(=O)c1cc(N=Cc2cc([N+](=O)[O-])ccc2[O-])ccc1F ZINC000255009274 1433874170 /nfs/dbraw/zinc/87/41/70/1433874170.db2.gz REZFSRRZQLWPRN-UHFFFAOYSA-N -2 3 395.412 3.267 20 30 GGEDHL CCCCCCCCc1nnc([N-]C(=O)c2ccc(-c3nnn[n-]3)nc2)s1 ZINC000736449496 1446825760 /nfs/dbraw/zinc/82/57/60/1446825760.db2.gz XEOXUZZLKSQPLM-UHFFFAOYSA-N -2 3 386.485 3.269 20 30 GGEDHL O=C(C=Cc1ccc(-c2nnn[n-]2)cc1)c1cc(Br)cc(F)c1[O-] ZINC000826400370 948217300 /nfs/dbraw/zinc/21/73/00/948217300.db2.gz XMCSSMHMYKEQPF-ZZXKWVIFSA-N -2 3 389.184 3.370 20 30 GGEDHL O=C(C=Cc1ccc(-c2nn[n-]n2)cc1)c1cc(Br)cc(F)c1[O-] ZINC000826400370 948217311 /nfs/dbraw/zinc/21/73/11/948217311.db2.gz XMCSSMHMYKEQPF-ZZXKWVIFSA-N -2 3 389.184 3.370 20 30 GGEDHL Cc1cccc([C@@H]([N-]S(=O)(=O)c2c(C#N)sc3ccccc32)C(=O)[O-])c1 ZINC001594399299 958824862 /nfs/dbraw/zinc/82/48/62/958824862.db2.gz FCVOHJYENFIBHQ-MRXNPFEDSA-N -2 3 386.454 3.186 20 30 GGEDHL C=C1CCC(C[N-]S(=O)(=O)c2sc(C(=O)[O-])cc2Br)CC1 ZINC001588649752 983770262 /nfs/dbraw/zinc/77/02/62/983770262.db2.gz AZCQHWDBXXOBFA-UHFFFAOYSA-N -2 3 394.312 3.234 20 30 GGEDHL C=CCCC[C@@H]([N-]S(=O)(=O)c1nc(C)sc1-c1ccccc1)C(=O)[O-] ZINC001588798634 984237772 /nfs/dbraw/zinc/23/77/72/984237772.db2.gz MFPZJTAQQNATJB-CQSZACIVSA-N -2 3 380.491 3.206 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(C(=O)[O-])ccc1OC(C)C ZINC001599940558 985448875 /nfs/dbraw/zinc/44/88/75/985448875.db2.gz LIFBARNTOGZREY-UHFFFAOYSA-N -2 3 397.431 3.332 20 30 GGEDHL COc1cc(C=NNc2cccc(F)c2C(=O)[O-])cc(Br)c1[O-] ZINC001599399975 997196965 /nfs/dbraw/zinc/19/69/65/997196965.db2.gz LTQSOJCLCQXIFD-UHFFFAOYSA-N -2 3 383.173 3.447 20 30 GGEDHL N#CC1CCC(C[N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)CC1 ZINC000282063518 565762422 /nfs/dbraw/zinc/76/24/22/565762422.db2.gz DAXWTORGYWXIEZ-UHFFFAOYSA-N -2 3 391.276 3.300 20 30 GGEDHL N#Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc3c2CCC3)c(Cl)c1 ZINC000486534248 566596480 /nfs/dbraw/zinc/59/64/80/566596480.db2.gz PBYPIVIWFMPFOS-UHFFFAOYSA-N -2 3 376.821 3.199 20 30 GGEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H](CC(=O)[O-])c2cccc(Cl)c2)c(Cl)c1 ZINC000547913539 567262021 /nfs/dbraw/zinc/26/20/21/567262021.db2.gz QLBYXHVODBBABF-CQSZACIVSA-N -2 3 399.255 3.359 20 30 GGEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@@H](CCC(=O)[O-])c1ccccc1 ZINC000548202964 567289770 /nfs/dbraw/zinc/28/97/70/567289770.db2.gz HXJGJXXFTNTGAQ-HNNXBMFYSA-N -2 3 378.837 3.096 20 30 GGEDHL Cc1cccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2Br)c1C#N ZINC000548243568 567297080 /nfs/dbraw/zinc/29/70/80/567297080.db2.gz UQPNTPDDYHMNAD-UHFFFAOYSA-N -2 3 395.234 3.128 20 30 GGEDHL Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-]C(C)(C)C[C@H](C)C(=O)[O-] ZINC000594671738 567494290 /nfs/dbraw/zinc/49/42/90/567494290.db2.gz YUFLIYRXMNMKSY-JTQLQIEISA-N -2 3 380.491 3.249 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C(=O)[O-])c1cccc(Cl)c1 ZINC000738230203 600323466 /nfs/dbraw/zinc/32/34/66/600323466.db2.gz OYRJNGDKAMRQOR-KRWDZBQOSA-N -2 3 388.807 3.231 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)[O-] ZINC000832843328 601093188 /nfs/dbraw/zinc/09/31/88/601093188.db2.gz UMZKURCRRVUEEK-APWZRJJASA-N -2 3 399.491 3.090 20 30 GGEDHL COc1cc(C(=O)/C=C/c2cc(C)c(OCC(=O)[O-])c(C)c2)c(OC)cc1[O-] ZINC000831860758 601951426 /nfs/dbraw/zinc/95/14/26/601951426.db2.gz AEEKMTUQORATEY-AATRIKPKSA-N -2 3 386.400 3.386 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(CCCC(=O)[O-])Cc1ccccc1 ZINC000832843647 604937767 /nfs/dbraw/zinc/93/77/67/604937767.db2.gz YUGXOHBJXVVSEG-UHFFFAOYSA-N -2 3 395.459 3.102 20 30 GGEDHL CC(=NNc1ccc(-c2nnn[n-]2)c(C(F)(F)F)c1)c1cccc(C(=O)[O-])c1 ZINC000819772547 606988166 /nfs/dbraw/zinc/98/81/66/606988166.db2.gz FZAWVYKKDLBLKH-UHFFFAOYSA-N -2 3 390.325 3.420 20 30 GGEDHL CC(=NNc1ccc(-c2nn[n-]n2)c(C(F)(F)F)c1)c1cccc(C(=O)[O-])c1 ZINC000819772547 606988167 /nfs/dbraw/zinc/98/81/67/606988167.db2.gz FZAWVYKKDLBLKH-UHFFFAOYSA-N -2 3 390.325 3.420 20 30 GGEDHL C=CCn1c(=O)c2ccc(C(=O)NCc3ccc([O-])c(F)c3)cc2[n-]c1=S ZINC000133077165 1416849337 /nfs/dbraw/zinc/84/93/37/1416849337.db2.gz CJHLSZKXNHLWGB-UHFFFAOYSA-N -2 3 385.420 3.020 20 30 GGEDHL C=CCN(C(=O)[N-]c1ncc(Cc2ccc(-c3nnn[n-]3)cc2)s1)C1CC1 ZINC000823904009 1424100776 /nfs/dbraw/zinc/10/07/76/1424100776.db2.gz QYCBMQPGBWXEKR-UHFFFAOYSA-N -2 3 381.465 3.096 20 30 GGEDHL C=CCN(C(=O)[N-]c1ncc(Cc2ccc(-c3nn[n-]n3)cc2)s1)C1CC1 ZINC000823904009 1424100783 /nfs/dbraw/zinc/10/07/83/1424100783.db2.gz QYCBMQPGBWXEKR-UHFFFAOYSA-N -2 3 381.465 3.096 20 30 GGEDHL Cc1cc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)ccc1OCCCC(=O)[O-] ZINC000263815845 1434037073 /nfs/dbraw/zinc/03/70/73/1434037073.db2.gz PCHVJMYSTOVHED-UHFFFAOYSA-N -2 3 388.445 3.106 20 30 GGEDHL N#Cc1cccc(-c2csc([N-]C(=O)Cc3ccc(-c4nnn[n-]4)cc3)n2)c1 ZINC000826386658 1446844520 /nfs/dbraw/zinc/84/45/20/1446844520.db2.gz NOZFENMZQBKQTB-UHFFFAOYSA-N -2 3 387.428 3.043 20 30 GGEDHL N#Cc1cccc(-c2csc([N-]C(=O)Cc3ccc(-c4nn[n-]n4)cc3)n2)c1 ZINC000826386658 1446844522 /nfs/dbraw/zinc/84/45/22/1446844522.db2.gz NOZFENMZQBKQTB-UHFFFAOYSA-N -2 3 387.428 3.043 20 30 GGEDHL N#Cc1ccc(-c2csc([N-]C(=O)Cc3cccc(-c4nnn[n-]4)c3)n2)cc1 ZINC000822822880 1449934584 /nfs/dbraw/zinc/93/45/84/1449934584.db2.gz GFZDORISIGPIET-UHFFFAOYSA-N -2 3 387.428 3.043 20 30 GGEDHL N#Cc1ccc(-c2csc([N-]C(=O)Cc3cccc(-c4nn[n-]n4)c3)n2)cc1 ZINC000822822880 1449934588 /nfs/dbraw/zinc/93/45/88/1449934588.db2.gz GFZDORISIGPIET-UHFFFAOYSA-N -2 3 387.428 3.043 20 30 GGEDHL COc1cc(C=C2CCc3cc(-c4nn[n-]n4)ccc3C2=O)cc(Cl)c1[O-] ZINC000821713060 1450069708 /nfs/dbraw/zinc/06/97/08/1450069708.db2.gz QUFWGWQTBZQXDK-WUXMJOGZSA-N -2 3 382.807 3.447 20 30 GGEDHL COc1cc(C=C2CCc3cc(-c4nnn[n-]4)ccc3C2=O)cc(Cl)c1[O-] ZINC000821713060 1450069713 /nfs/dbraw/zinc/06/97/13/1450069713.db2.gz QUFWGWQTBZQXDK-WUXMJOGZSA-N -2 3 382.807 3.447 20 30 GGEDHL O=C([O-])c1ccc(C=C2CCc3cc(-c4nnn[n-]4)ccc3C2=O)c(Cl)c1 ZINC000826461802 948348328 /nfs/dbraw/zinc/34/83/28/948348328.db2.gz HCBHITMKPQOOGI-WQLSENKSSA-N -2 3 380.791 3.431 20 30 GGEDHL O=C([O-])c1ccc(C=C2CCc3cc(-c4nn[n-]n4)ccc3C2=O)c(Cl)c1 ZINC000826461802 948348335 /nfs/dbraw/zinc/34/83/35/948348335.db2.gz HCBHITMKPQOOGI-WQLSENKSSA-N -2 3 380.791 3.431 20 30 GGEDHL C=C(CCC(=O)[O-])C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC001573336949 962862793 /nfs/dbraw/zinc/86/27/93/962862793.db2.gz IVAREZFVVBLDFF-UHFFFAOYSA-N -2 3 388.445 3.155 20 30 GGEDHL N#Cc1cc(Oc2ccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])cc3)cc2)ccn1 ZINC000570737151 974717640 /nfs/dbraw/zinc/71/76/40/974717640.db2.gz AKNIEVYTIMOFRO-UHFFFAOYSA-N -2 3 395.396 3.245 20 30 GGEDHL CC(C)(C)c1ccc([C@H](CC(=O)[O-])[N-]S(=O)(=O)c2ccsc2C#N)cc1 ZINC000593257360 974981617 /nfs/dbraw/zinc/98/16/17/974981617.db2.gz FHMQNZMMQUACDY-AWEZNQCLSA-N -2 3 392.502 3.412 20 30 GGEDHL Cc1cc(F)c(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(OC(C)C)c(C#N)c1 ZINC000793412808 978808409 /nfs/dbraw/zinc/80/84/09/978808409.db2.gz UYGULIIYXKVMDF-UHFFFAOYSA-N -2 3 392.408 3.292 20 30 GGEDHL C=CCC(C)(C)C[N-]S(=O)(=O)c1sc(C(=O)[O-])cc1Br ZINC000840890942 979276548 /nfs/dbraw/zinc/27/65/48/979276548.db2.gz POHYZPAZTAEUDB-UHFFFAOYSA-N -2 3 382.301 3.089 20 30 GGEDHL C=CCCC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Br)C(=O)[O-] ZINC001588798504 984236527 /nfs/dbraw/zinc/23/65/27/984236527.db2.gz HWTGVUYHNSOKFO-LLVKDONJSA-N -2 3 396.690 3.190 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1sc2c(c1C(=O)[O-])CCCC2 ZINC001599941734 985463071 /nfs/dbraw/zinc/46/30/71/985463071.db2.gz RFACYUUMSTWPRI-UHFFFAOYSA-N -2 3 399.472 3.486 20 30 GGEDHL Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1Br ZINC000323014923 565611489 /nfs/dbraw/zinc/61/14/89/565611489.db2.gz HBJGEUZJPXWJSB-UHFFFAOYSA-N -2 3 395.234 3.128 20 30 GGEDHL C=CCC[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1OCC1CCC1)C(=O)[O-] ZINC000562301382 566780433 /nfs/dbraw/zinc/78/04/33/566780433.db2.gz AXRGATNRZYMRIS-AWEZNQCLSA-N -2 3 387.885 3.217 20 30 GGEDHL COc1ccc(/C=C\c2nc(C(=O)[O-])ccc2C#N)c(Br)c1[O-] ZINC000544880975 567004444 /nfs/dbraw/zinc/00/44/44/567004444.db2.gz ZAHLGALROGUTCP-DJWKRKHSSA-N -2 3 375.178 3.299 20 30 GGEDHL C=CCC[C@H]([N-]S(=O)(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)[O-] ZINC000564851754 567014529 /nfs/dbraw/zinc/01/45/29/567014529.db2.gz UXNPXOOJXKNGJI-LBPRGKRZSA-N -2 3 386.882 3.161 20 30 GGEDHL Cc1cccc([C@@H](CC(=O)[O-])[N-]S(=O)(=O)c2cccc(Cl)c2C#N)c1 ZINC000614320511 567102032 /nfs/dbraw/zinc/10/20/32/567102032.db2.gz ILISCEWBKYQNKP-OAHLLOKOSA-N -2 3 378.837 3.014 20 30 GGEDHL N#Cc1cc([O-])cc(C(=O)N=c2cc(-c3ccc(Br)s3)[n-][nH]2)c1 ZINC000589169785 567163541 /nfs/dbraw/zinc/16/35/41/567163541.db2.gz FGZMBJDXJDAHSY-UHFFFAOYSA-N -2 3 389.234 3.152 20 30 GGEDHL N#Cc1c(Cl)cccc1S(=O)(=O)[N-][C@H](CCC(=O)[O-])c1ccccc1 ZINC000548203785 567289800 /nfs/dbraw/zinc/28/98/00/567289800.db2.gz PQLJBVLJXFHQBX-OAHLLOKOSA-N -2 3 378.837 3.096 20 30 GGEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-][C@H](CCC(=O)[O-])c1ccccc1 ZINC000548202966 567290540 /nfs/dbraw/zinc/29/05/40/567290540.db2.gz HXJGJXXFTNTGAQ-OAHLLOKOSA-N -2 3 378.837 3.096 20 30 GGEDHL Cc1cc([C@@H]([N-]S(=O)(=O)c2cccc(Cl)c2C#N)C(=O)[O-])ccc1Cl ZINC000548541390 567325699 /nfs/dbraw/zinc/32/56/99/567325699.db2.gz FLZFDZJMIAXPLB-OAHLLOKOSA-N -2 3 399.255 3.278 20 30 GGEDHL C=C(C)CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC000436819357 567454904 /nfs/dbraw/zinc/45/49/04/567454904.db2.gz HZEDGGBEURNJQT-UHFFFAOYSA-N -2 3 380.853 3.152 20 30 GGEDHL CC[C@H](C#N)S(=O)(=O)[N-]c1cc(Br)cc(C(C)(C)C)c1[O-] ZINC000594467697 567479068 /nfs/dbraw/zinc/47/90/68/567479068.db2.gz XOTLRJOKRCFYNQ-SNVBAGLBSA-N -2 3 375.288 3.496 20 30 GGEDHL Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-]C1CCC(C(=O)[O-])CC1 ZINC000594673688 567493069 /nfs/dbraw/zinc/49/30/69/567493069.db2.gz SZJTWDKOJNGGTH-UHFFFAOYSA-N -2 3 378.475 3.003 20 30 GGEDHL Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-][C@H](C)CCCCC(=O)[O-] ZINC000594673806 567493950 /nfs/dbraw/zinc/49/39/50/567493950.db2.gz XLNJSAKRYUYISM-LLVKDONJSA-N -2 3 380.491 3.393 20 30 GGEDHL C=CCn1c(Cc2csc(NC(=O)c3cc(C)ccc3[O-])n2)n[n-]c1=S ZINC000012930040 570298270 /nfs/dbraw/zinc/29/82/70/570298270.db2.gz FSVVZDHHIRLMIW-UHFFFAOYSA-N -2 3 387.490 3.440 20 30 GGEDHL O=C([O-])c1ccc(C=NNc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)o1 ZINC000740123879 600006904 /nfs/dbraw/zinc/00/69/04/600006904.db2.gz RTERVAYDDJVRRC-UHFFFAOYSA-N -2 3 385.401 3.225 20 30 GGEDHL CC[C@@H](C(=O)[O-])N(C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)c1ccccc1 ZINC000736849183 600380200 /nfs/dbraw/zinc/38/02/00/600380200.db2.gz PHYFFRBFECIFGN-SFHVURJKSA-N -2 3 381.432 3.105 20 30 GGEDHL Cc1cc(C(=O)[O-])ccc1S(=O)(=O)[N-]c1cccc(C#Cc2ccccn2)c1 ZINC000738347386 600424016 /nfs/dbraw/zinc/42/40/16/600424016.db2.gz JJIDLWLOZSCALF-UHFFFAOYSA-N -2 3 392.436 3.289 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C2CCCCC2)C[C@@H]1C(=O)[O-] ZINC000832843331 601093031 /nfs/dbraw/zinc/09/30/31/601093031.db2.gz UMZKURCRRVUEEK-QFBILLFUSA-N -2 3 399.491 3.090 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](c1ccccc1)C(C)(C)C(=O)[O-] ZINC000832842814 604391439 /nfs/dbraw/zinc/39/14/39/604391439.db2.gz KKZLCOWNHSWAAH-IBGZPJMESA-N -2 3 395.459 3.177 20 30 GGEDHL CC[C@H](c1ccccc1)N(CC(=O)[O-])C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000829028713 604428365 /nfs/dbraw/zinc/42/83/65/604428365.db2.gz XJGAPHGROXHDQQ-LJQANCHMSA-N -2 3 395.459 3.273 20 30 GGEDHL N#Cc1ccc(CC(=O)[N-]c2nc(-c3cccc(-c4nn[n-]n4)c3)cs2)cc1 ZINC000826384636 1442034220 /nfs/dbraw/zinc/03/42/20/1442034220.db2.gz CUHVTZUDYMUNGK-UHFFFAOYSA-N -2 3 387.428 3.043 20 30 GGEDHL N#Cc1ccc(CC(=O)[N-]c2nc(-c3cccc(-c4nnn[n-]4)c3)cs2)cc1 ZINC000826384636 1442034223 /nfs/dbraw/zinc/03/42/23/1442034223.db2.gz CUHVTZUDYMUNGK-UHFFFAOYSA-N -2 3 387.428 3.043 20 30 GGEDHL COc1cc(C=CC(=O)c2c(C)n3c(c2-c2nn[n-]n2)CCC3)cc(Cl)c1[O-] ZINC000737043534 1443855353 /nfs/dbraw/zinc/85/53/53/1443855353.db2.gz XETYIAHRJGRGPI-WAYWQWQTSA-N -2 3 399.838 3.187 20 30 GGEDHL COc1cc(C=CC(=O)c2c(C)n3c(c2-c2nnn[n-]2)CCC3)cc(Cl)c1[O-] ZINC000737043534 1443855355 /nfs/dbraw/zinc/85/53/55/1443855355.db2.gz XETYIAHRJGRGPI-WAYWQWQTSA-N -2 3 399.838 3.187 20 30 GGEDHL O=C(C=Cc1cccc(-c2nnn[n-]2)c1)c1cc(Br)cc(F)c1[O-] ZINC000826401340 948222381 /nfs/dbraw/zinc/22/23/81/948222381.db2.gz WEIUTVMCPZMHQU-PLNGDYQASA-N -2 3 389.184 3.370 20 30 GGEDHL O=C(C=Cc1cccc(-c2nn[n-]n2)c1)c1cc(Br)cc(F)c1[O-] ZINC000826401340 948222386 /nfs/dbraw/zinc/22/23/86/948222386.db2.gz WEIUTVMCPZMHQU-PLNGDYQASA-N -2 3 389.184 3.370 20 30 GGEDHL C=CCCC[C@H]([N-]S(=O)(=O)c1nc(C)sc1-c1ccccc1)C(=O)[O-] ZINC001588798633 984237796 /nfs/dbraw/zinc/23/77/96/984237796.db2.gz MFPZJTAQQNATJB-AWEZNQCLSA-N -2 3 380.491 3.206 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(C[C@@H](C)C(=O)[O-])cc1 ZINC001599940768 985451622 /nfs/dbraw/zinc/45/16/22/985451622.db2.gz RHXQMMBIBZBXPK-GFCCVEGCSA-N -2 3 381.432 3.110 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1[C@H](C(=O)[O-])CC[C@H]1c1ccccc1 ZINC001599940824 985452654 /nfs/dbraw/zinc/45/26/54/985452654.db2.gz UPHFGIDQHDNBKN-OALUTQOASA-N -2 3 393.443 3.025 20 30 GGEDHL C[C@]([N-]S(=O)(=O)c1c(C#N)sc2ccccc21)(C(=O)[O-])c1ccccc1 ZINC001593326432 994877860 /nfs/dbraw/zinc/87/78/60/994877860.db2.gz VATYKRUDOPNQIL-GOSISDBHSA-N -2 3 386.454 3.051 20 30 GGEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000154685814 565048838 /nfs/dbraw/zinc/04/88/38/565048838.db2.gz NCDBFXIVRHRCDX-UHFFFAOYSA-N -2 3 380.231 3.447 20 30 GGEDHL COc1ccc([O-])c(S(=O)(=O)[N-]c2ccccc2SC[C@H](C)C#N)c1 ZINC000539398985 566578724 /nfs/dbraw/zinc/57/87/24/566578724.db2.gz CDYJCVKMZYMZDX-GFCCVEGCSA-N -2 3 378.475 3.453 20 30 GGEDHL C=CCC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1OCC1CCC1)C(=O)[O-] ZINC000562301383 566780083 /nfs/dbraw/zinc/78/00/83/566780083.db2.gz AXRGATNRZYMRIS-CQSZACIVSA-N -2 3 387.885 3.217 20 30 GGEDHL C=CCCC[C@H](C)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)cc1F ZINC000451371736 566805605 /nfs/dbraw/zinc/80/56/05/566805605.db2.gz WPPWHUZIJXEOOU-ZDUSSCGKSA-N -2 3 392.518 3.001 20 30 GGEDHL Cc1cccc([C@H](CC(=O)[O-])[N-]S(=O)(=O)c2cccc(Cl)c2C#N)c1 ZINC000614320510 567101480 /nfs/dbraw/zinc/10/14/80/567101480.db2.gz ILISCEWBKYQNKP-HNNXBMFYSA-N -2 3 378.837 3.014 20 30 GGEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](CC(=O)[O-])c2cccc(Cl)c2)c(Cl)c1 ZINC000547913538 567262569 /nfs/dbraw/zinc/26/25/69/567262569.db2.gz QLBYXHVODBBABF-AWEZNQCLSA-N -2 3 399.255 3.359 20 30 GGEDHL N#Cc1c(Cl)cccc1S(=O)(=O)[N-][C@@H](CC(=O)[O-])c1cccc(Cl)c1 ZINC000547919850 567263522 /nfs/dbraw/zinc/26/35/22/567263522.db2.gz IWYRQUAPESWQSF-AWEZNQCLSA-N -2 3 399.255 3.359 20 30 GGEDHL CCOc1cc(C=C(C)c2nc(C)c(C#N)c(=O)[n-]2)cc(Br)c1[O-] ZINC000436964515 567469861 /nfs/dbraw/zinc/46/98/61/567469861.db2.gz GWKBQOOXDKDWEQ-UITAMQMPSA-N -2 3 390.237 3.377 20 30 GGEDHL CC[C@H](C(=O)[O-])N(C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)c1ccccc1 ZINC000736849182 600380237 /nfs/dbraw/zinc/38/02/37/600380237.db2.gz PHYFFRBFECIFGN-GOSISDBHSA-N -2 3 381.432 3.105 20 30 GGEDHL C=C(C)[C@H](CC(=O)[N-]c1ncc(Cc2ccc(-c3nnn[n-]3)cc2)s1)OCC ZINC000823874461 1428913360 /nfs/dbraw/zinc/91/33/60/1428913360.db2.gz XEDDUGQVKUJLJL-INIZCTEOSA-N -2 3 398.492 3.224 20 30 GGEDHL C=C(C)[C@H](CC(=O)[N-]c1ncc(Cc2ccc(-c3nn[n-]n3)cc2)s1)OCC ZINC000823874461 1428913363 /nfs/dbraw/zinc/91/33/63/1428913363.db2.gz XEDDUGQVKUJLJL-INIZCTEOSA-N -2 3 398.492 3.224 20 30 GGEDHL C=C(C)CN(CC)C(=O)[N-]c1ncc(Cc2ccc(-c3nnn[n-]3)cc2)s1 ZINC000735397759 1447155905 /nfs/dbraw/zinc/15/59/05/1447155905.db2.gz DHPYFHFRFUGKJR-UHFFFAOYSA-N -2 3 383.481 3.344 20 30 GGEDHL C=C(C)CN(CC)C(=O)[N-]c1ncc(Cc2ccc(-c3nn[n-]n3)cc2)s1 ZINC000735397759 1447155907 /nfs/dbraw/zinc/15/59/07/1447155907.db2.gz DHPYFHFRFUGKJR-UHFFFAOYSA-N -2 3 383.481 3.344 20 30 GGEDHL C=CCCC[C@H]([N-]S(=O)(=O)c1c(Cl)cccc1Br)C(=O)[O-] ZINC001588798824 984238956 /nfs/dbraw/zinc/23/89/56/984238956.db2.gz RZJNQFDLVCKZJE-NSHDSACASA-N -2 3 396.690 3.190 20 30 GGEDHL CSc1nc([O-])c(C(=O)Nc2c(C(=O)[O-])ccc3ccccc32)cc1C#N ZINC001599805129 988243412 /nfs/dbraw/zinc/24/34/12/988243412.db2.gz SEZHOKGCPWABER-UHFFFAOYSA-N -2 3 379.397 3.484 20 30 GGEDHL CCc1cc(C#N)c([N-]C(=O)c2ccc(S(=O)(=O)[N-]C(C)(C)C)o2)s1 ZINC000126816073 564563959 /nfs/dbraw/zinc/56/39/59/564563959.db2.gz PROYBZGORJHKQJ-UHFFFAOYSA-N -2 3 381.479 3.104 20 30 GGEDHL C=CCN(C)C(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC000161668832 565290020 /nfs/dbraw/zinc/29/00/20/565290020.db2.gz XPZNOKVWTAWMDO-UHFFFAOYSA-N -2 3 380.853 3.104 20 30 GGEDHL CCOc1cc(C=C(C)c2nc(C)c(C#N)c(=O)[n-]2)cc(Br)c1[O-] ZINC000193610160 565766081 /nfs/dbraw/zinc/76/60/81/565766081.db2.gz GWKBQOOXDKDWEQ-WEVVVXLNSA-N -2 3 390.237 3.377 20 30 GGEDHL C=CCCC[C@@H](C)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)cc1F ZINC000451371734 566805595 /nfs/dbraw/zinc/80/55/95/566805595.db2.gz WPPWHUZIJXEOOU-CYBMUJFWSA-N -2 3 392.518 3.001 20 30 GGEDHL N#Cc1c(Cl)cccc1S(=O)(=O)[N-][C@@H](CCC(=O)[O-])c1ccccc1 ZINC000548203784 567289997 /nfs/dbraw/zinc/28/99/97/567289997.db2.gz PQLJBVLJXFHQBX-HNNXBMFYSA-N -2 3 378.837 3.096 20 30 GGEDHL N#CC1(CS(=O)(=O)[N-][C@H](C(=O)[O-])c2c(Cl)cccc2Cl)CCCC1 ZINC000548563958 567329946 /nfs/dbraw/zinc/32/99/46/567329946.db2.gz PTMYKVDYYCSCEV-ZDUSSCGKSA-N -2 3 391.276 3.122 20 30 GGEDHL COc1cc(/C=C\c2nc(C(=O)[O-])ccc2C#N)cc(Br)c1[O-] ZINC000436901907 567464178 /nfs/dbraw/zinc/46/41/78/567464178.db2.gz DCVMYSJXOSBMNC-RQOWECAXSA-N -2 3 375.178 3.299 20 30 GGEDHL Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-][C@H](C)[C@H](C(=O)[O-])C(C)C ZINC000594671096 567493280 /nfs/dbraw/zinc/49/32/80/567493280.db2.gz HHWUTMWBSBGWNN-IAQYHMDHSA-N -2 3 380.491 3.105 20 30 GGEDHL Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-][C@@H](C)[C@@H](C(=O)[O-])C(C)C ZINC000594671097 567494232 /nfs/dbraw/zinc/49/42/32/567494232.db2.gz HHWUTMWBSBGWNN-NHYWBVRUSA-N -2 3 380.491 3.105 20 30 GGEDHL Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-][C@@H](C)[C@H](C(=O)[O-])C(C)C ZINC000594671098 567494281 /nfs/dbraw/zinc/49/42/81/567494281.db2.gz HHWUTMWBSBGWNN-XHDPSFHLSA-N -2 3 380.491 3.105 20 30 GGEDHL N#Cc1cccc(-c2nnc(CN(CC(=O)[O-])Cc3cc(Cl)ccc3[O-])o2)c1 ZINC000833074300 601006940 /nfs/dbraw/zinc/00/69/40/601006940.db2.gz UMULYEIYPDWYPC-UHFFFAOYSA-N -2 3 398.806 3.054 20 30 GGEDHL COc1cc(C=CC(=O)c2c(C)n3c(c2-c2nn[n-]n2)CCC3)cc(Cl)c1[O-] ZINC000737043533 1441823204 /nfs/dbraw/zinc/82/32/04/1441823204.db2.gz XETYIAHRJGRGPI-AATRIKPKSA-N -2 3 399.838 3.187 20 30 GGEDHL COc1cc(C=CC(=O)c2c(C)n3c(c2-c2nnn[n-]2)CCC3)cc(Cl)c1[O-] ZINC000737043533 1441823205 /nfs/dbraw/zinc/82/32/05/1441823205.db2.gz XETYIAHRJGRGPI-AATRIKPKSA-N -2 3 399.838 3.187 20 30 GGEDHL C=CC1CCN(C(=O)[N-]c2ncc(Cc3ccc(-c4nnn[n-]4)cc3)s2)CC1 ZINC000735403044 1446900613 /nfs/dbraw/zinc/90/06/13/1446900613.db2.gz OEMNSOLBJVHINW-UHFFFAOYSA-N -2 3 395.492 3.344 20 30 GGEDHL C=CC1CCN(C(=O)[N-]c2ncc(Cc3ccc(-c4nn[n-]n4)cc3)s2)CC1 ZINC000735403044 1446900615 /nfs/dbraw/zinc/90/06/15/1446900615.db2.gz OEMNSOLBJVHINW-UHFFFAOYSA-N -2 3 395.492 3.344 20 30 GGEDHL